Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6736. 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 09-Nov-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\react_gauche_3.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 = 2 C 2.80863 3.0381 3.85279 H 2.13895 3.70907 4.34901 H 3.49436 2.44731 4.42344 C 2.78831 2.93656 2.50155 H 3.81271 3.23838 2.43509 H 2.73364 1.86926 2.5542 C 2.65451 2.90857 0.96763 H 3.56793 3.24547 0.52373 H 1.85371 3.55172 0.66767 C 2.25553 1.6345 0.41707 H 1.81671 1.74132 -0.55294 H 3.14192 1.03962 0.344 C 1.25217 0.9468 1.36149 H 1.48421 0.83669 2.40021 C 0.07533 0.48109 0.87701 H -0.62181 0.00327 1.5332 H -0.1567 0.59121 -0.16171 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) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.54 estimate D2E/DX2 ! ! R7 R(7,8) 1.07 estimate D2E/DX2 ! ! R8 R(7,9) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.4441 estimate D2E/DX2 ! ! R10 R(10,11) 1.07 estimate D2E/DX2 ! ! R11 R(10,12) 1.07 estimate D2E/DX2 ! ! R12 R(10,13) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.3552 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! R16 R(15,17) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 91.5152 estimate D2E/DX2 ! ! A5 A(1,4,6) 91.5152 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A7 A(5,4,7) 91.5152 estimate D2E/DX2 ! ! A8 A(6,4,7) 91.5152 estimate D2E/DX2 ! ! A9 A(4,7,8) 109.4712 estimate D2E/DX2 ! ! A10 A(4,7,9) 109.4712 estimate D2E/DX2 ! ! A11 A(4,7,10) 114.8203 estimate D2E/DX2 ! ! A12 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! A13 A(8,7,10) 110.8216 estimate D2E/DX2 ! ! A14 A(9,7,10) 102.5124 estimate D2E/DX2 ! ! A15 A(7,10,11) 111.7675 estimate D2E/DX2 ! ! A16 A(7,10,12) 106.718 estimate D2E/DX2 ! ! A17 A(7,10,13) 109.8872 estimate D2E/DX2 ! ! A18 A(11,10,12) 109.4712 estimate D2E/DX2 ! ! A19 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A20 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A21 A(10,13,14) 120.0 estimate D2E/DX2 ! ! A22 A(10,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(14,13,15) 120.0 estimate D2E/DX2 ! ! A24 A(13,15,16) 120.0 estimate D2E/DX2 ! ! A25 A(13,15,17) 120.0 estimate D2E/DX2 ! ! A26 A(16,15,17) 120.0 estimate D2E/DX2 ! ! A27 L(1,4,7,5,-1) 183.0304 estimate D2E/DX2 ! ! A28 L(1,4,7,5,-2) 184.2876 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 120.386 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -130.086 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -59.614 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 49.914 estimate D2E/DX2 ! ! D5 D(2,1,7,8) 116.2044 estimate D2E/DX2 ! ! D6 D(2,1,7,9) -3.0506 estimate D2E/DX2 ! ! D7 D(2,1,7,10) -116.5793 estimate D2E/DX2 ! ! D8 D(3,1,7,8) -64.069 estimate D2E/DX2 ! ! D9 D(3,1,7,9) 176.676 estimate D2E/DX2 ! ! D10 D(3,1,7,10) 63.1473 estimate D2E/DX2 ! ! D11 D(5,4,7,8) -3.5399 estimate D2E/DX2 ! ! D12 D(5,4,7,9) -123.5399 estimate D2E/DX2 ! ! D13 D(5,4,7,10) 121.834 estimate D2E/DX2 ! ! D14 D(6,4,7,8) -113.0678 estimate D2E/DX2 ! ! D15 D(6,4,7,9) 126.9322 estimate D2E/DX2 ! ! D16 D(6,4,7,10) 12.306 estimate D2E/DX2 ! ! D17 D(4,7,10,11) 157.9258 estimate D2E/DX2 ! ! D18 D(4,7,10,12) -82.4239 estimate D2E/DX2 ! ! D19 D(4,7,10,13) 36.181 estimate D2E/DX2 ! ! D20 D(8,7,10,11) -77.4073 estimate D2E/DX2 ! ! D21 D(8,7,10,12) 42.2429 estimate D2E/DX2 ! ! D22 D(8,7,10,13) 160.8479 estimate D2E/DX2 ! ! D23 D(9,7,10,11) 39.3169 estimate D2E/DX2 ! ! D24 D(9,7,10,12) 158.9671 estimate D2E/DX2 ! ! D25 D(9,7,10,13) -82.4279 estimate D2E/DX2 ! ! D26 D(7,10,13,14) -51.29 estimate D2E/DX2 ! ! D27 D(7,10,13,15) 128.71 estimate D2E/DX2 ! ! D28 D(11,10,13,14) -174.3951 estimate D2E/DX2 ! ! D29 D(11,10,13,15) 5.6049 estimate D2E/DX2 ! ! D30 D(12,10,13,14) 65.6049 estimate D2E/DX2 ! ! D31 D(12,10,13,15) -114.3951 estimate D2E/DX2 ! ! D32 D(10,13,15,16) 179.9998 estimate D2E/DX2 ! ! D33 D(10,13,15,17) -0.0001 estimate D2E/DX2 ! ! D34 D(14,13,15,16) -0.0002 estimate D2E/DX2 ! ! D35 D(14,13,15,17) 179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 89 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.808629 3.038103 3.852791 2 1 0 2.138945 3.709066 4.349009 3 1 0 3.494355 2.447312 4.423444 4 6 0 2.788310 2.936561 2.501553 5 1 0 3.812706 3.238379 2.435092 6 1 0 2.733641 1.869256 2.554204 7 6 0 2.654506 2.908568 0.967632 8 1 0 3.567931 3.245468 0.523726 9 1 0 1.853709 3.551721 0.667668 10 6 0 2.255533 1.634504 0.417071 11 1 0 1.816712 1.741323 -0.552942 12 1 0 3.141917 1.039621 0.344005 13 6 0 1.252173 0.946802 1.361494 14 1 0 1.484208 0.836687 2.400212 15 6 0 0.075333 0.481091 0.877007 16 1 0 -0.621806 0.003270 1.533197 17 1 0 -0.156704 0.591208 -0.161710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 1.748757 2.585749 2.163488 1.070000 0.000000 6 H 1.748757 2.638160 2.099260 1.070000 1.747303 7 C 2.892174 3.512877 3.586188 1.540000 1.898326 8 H 3.420850 4.109709 3.981240 2.148263 1.926989 9 H 3.364622 3.695725 4.244678 2.148263 2.656998 10 C 3.752356 4.447194 4.271576 2.514809 3.011579 11 H 4.698512 5.291972 5.298804 3.420897 3.892752 12 H 4.051739 4.916497 4.329854 2.894552 3.107594 13 C 3.605919 4.164338 4.080987 2.760179 3.600037 14 H 2.951323 3.532287 3.275405 2.473949 3.345332 15 C 4.781684 5.170407 5.304051 4.003589 4.898798 16 H 5.134064 5.411420 5.591928 4.601173 5.562755 17 H 5.558481 5.944546 6.148089 4.611589 5.432045 6 7 8 9 10 6 H 0.000000 7 C 1.898326 0.000000 8 H 2.590915 1.070000 0.000000 9 H 2.676563 1.070000 1.747303 0.000000 10 C 2.202506 1.444138 2.080617 1.974837 0.000000 11 H 3.242142 2.092009 2.547240 2.183758 1.070000 12 H 2.395822 2.029641 2.253785 2.841634 1.070000 13 C 2.113818 2.443397 3.368747 2.762035 1.540000 14 H 1.628188 2.777512 3.696664 3.241859 2.272510 15 C 3.436073 3.543019 4.468202 3.554604 2.509019 16 H 3.972831 4.415295 5.393030 4.412348 3.490808 17 H 4.166976 3.814245 4.624696 3.673454 2.691159 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.148263 2.148263 0.000000 14 H 3.106452 2.648994 1.070000 0.000000 15 C 2.581732 3.162275 1.355200 2.105120 0.000000 16 H 3.649544 4.080908 2.105120 2.425200 1.070000 17 H 2.317368 3.367153 2.105120 3.052261 1.070000 16 17 16 H 0.000000 17 H 1.853294 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356717 -0.971535 -0.035024 2 1 0 -2.665542 -1.470517 -0.929755 3 1 0 -2.744601 -1.282939 0.912326 4 6 0 -1.474303 0.054853 -0.101669 5 1 0 -2.178150 0.726269 0.344089 6 1 0 -0.865148 -0.381917 0.661915 7 6 0 -0.460750 1.194414 -0.315472 8 1 0 -0.895676 2.121470 -0.005140 9 1 0 -0.201512 1.251361 -1.352030 10 6 0 0.821580 0.991788 0.317068 11 1 0 1.588834 1.577304 -0.144876 12 1 0 0.711456 1.290294 1.338668 13 6 0 1.206115 -0.498190 0.256230 14 1 0 0.514718 -1.243238 0.590555 15 6 0 2.420188 -0.865734 -0.220744 16 1 0 2.687366 -1.900977 -0.263012 17 1 0 3.111584 -0.120685 -0.555070 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1016612 2.0780481 1.6574077 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 230.7093141292 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 4.88D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=9440095. 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(UHF) = -232.056166307 A.U. after 23 cycles NFock= 23 Conv=0.35D-08 -V/T= 1.9976 = 0.0000 = 0.0000 = 0.5000 = 0.7671 S= 0.5085 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7671, after 0.7502 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (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) (A) Beta Orbitals: 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) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -11.17910 -11.17364 -11.16309 -11.16276 -11.16223 Alpha occ. eigenvalues -- -11.13332 -1.13660 -1.07064 -1.00556 -0.87811 Alpha occ. eigenvalues -- -0.80774 -0.74677 -0.67112 -0.66275 -0.61652 Alpha occ. eigenvalues -- -0.61218 -0.57081 -0.54839 -0.53413 -0.50915 Alpha occ. eigenvalues -- -0.46973 -0.36573 -0.34814 -0.30763 Alpha virt. eigenvalues -- 0.17325 0.23010 0.27468 0.29688 0.30900 Alpha virt. eigenvalues -- 0.32643 0.34058 0.34948 0.35424 0.38407 Alpha virt. eigenvalues -- 0.39403 0.42722 0.44109 0.49561 0.53275 Alpha virt. eigenvalues -- 0.59071 0.59712 0.90132 0.92307 0.95035 Alpha virt. eigenvalues -- 0.97017 0.98562 0.99708 1.03615 1.05356 Alpha virt. eigenvalues -- 1.06520 1.09590 1.11368 1.12739 1.15629 Alpha virt. eigenvalues -- 1.22095 1.25072 1.30748 1.32621 1.33435 Alpha virt. eigenvalues -- 1.36031 1.36853 1.38021 1.41005 1.41697 Alpha virt. eigenvalues -- 1.44953 1.47806 1.52390 1.58764 1.65475 Alpha virt. eigenvalues -- 1.68871 1.77600 1.90529 2.02049 2.17275 Alpha virt. eigenvalues -- 2.31416 2.67349 Beta occ. eigenvalues -- -11.17922 -11.17305 -11.16296 -11.16256 -11.13680 Beta occ. eigenvalues -- -11.13660 -1.12762 -1.04717 -0.99306 -0.86011 Beta occ. eigenvalues -- -0.78719 -0.72714 -0.66494 -0.65063 -0.61079 Beta occ. eigenvalues -- -0.59875 -0.55128 -0.54334 -0.51835 -0.50578 Beta occ. eigenvalues -- -0.46268 -0.36503 -0.34683 Beta virt. eigenvalues -- 0.17398 0.19466 0.23827 0.27620 0.29924 Beta virt. eigenvalues -- 0.31440 0.33306 0.34993 0.35279 0.35963 Beta virt. eigenvalues -- 0.38977 0.39834 0.43099 0.44501 0.49930 Beta virt. eigenvalues -- 0.53589 0.59122 0.60779 0.90385 0.92606 Beta virt. eigenvalues -- 0.95510 0.97417 0.99897 1.03678 1.05374 Beta virt. eigenvalues -- 1.07160 1.09580 1.10300 1.13163 1.13516 Beta virt. eigenvalues -- 1.15932 1.23093 1.25386 1.30932 1.33639 Beta virt. eigenvalues -- 1.33797 1.36232 1.37137 1.39107 1.41421 Beta virt. eigenvalues -- 1.41980 1.45163 1.48517 1.53287 1.59248 Beta virt. eigenvalues -- 1.65720 1.69210 1.77663 1.94165 2.02632 Beta virt. eigenvalues -- 2.17441 2.31455 2.67416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.641312 0.378593 0.433601 0.138670 -0.147288 -0.142195 2 H 0.378593 0.527168 -0.027482 -0.079034 0.008550 0.010341 3 H 0.433601 -0.027482 0.489988 -0.082331 -0.009842 -0.015540 4 C 0.138670 -0.079034 -0.082331 5.976225 0.386213 0.382841 5 H -0.147288 0.008550 -0.009842 0.386213 0.633164 -0.023751 6 H -0.142195 0.010341 -0.015540 0.382841 -0.023751 0.696652 7 C 0.029280 -0.003070 0.002595 0.148585 -0.085319 -0.108496 8 H 0.001500 -0.000049 -0.000036 -0.051642 -0.019999 0.002350 9 H -0.003488 0.000491 -0.000081 -0.062835 0.006718 0.008779 10 C -0.000679 0.000003 -0.000098 -0.086520 0.005718 -0.027812 11 H 0.000002 0.000000 0.000001 0.005178 -0.000154 0.000954 12 H -0.000240 0.000005 -0.000011 0.001796 0.000863 0.003976 13 C 0.000564 -0.000114 0.000072 -0.024198 0.000388 -0.015390 14 H 0.005184 -0.000155 0.000226 -0.011194 0.000515 -0.011986 15 C -0.000062 0.000003 -0.000001 0.000825 -0.000006 0.000791 16 H -0.000001 0.000000 0.000000 0.000013 0.000000 0.000001 17 H 0.000001 0.000000 0.000000 -0.000018 0.000000 -0.000029 7 8 9 10 11 12 1 C 0.029280 0.001500 -0.003488 -0.000679 0.000002 -0.000240 2 H -0.003070 -0.000049 0.000491 0.000003 0.000000 0.000005 3 H 0.002595 -0.000036 -0.000081 -0.000098 0.000001 -0.000011 4 C 0.148585 -0.051642 -0.062835 -0.086520 0.005178 0.001796 5 H -0.085319 -0.019999 0.006718 0.005718 -0.000154 0.000863 6 H -0.108496 0.002350 0.008779 -0.027812 0.000954 0.003976 7 C 5.575521 0.424570 0.370294 0.207869 -0.043955 -0.072610 8 H 0.424570 0.494509 -0.023526 -0.056604 0.000825 -0.005325 9 H 0.370294 -0.023526 0.551984 -0.071645 -0.006520 0.006948 10 C 0.207869 -0.056604 -0.071645 5.541776 0.402269 0.383548 11 H -0.043955 0.000825 -0.006520 0.402269 0.465236 -0.021688 12 H -0.072610 -0.005325 0.006948 0.383548 -0.021688 0.523536 13 C -0.101769 0.005148 0.000524 0.286866 -0.039776 -0.046145 14 H 0.000044 -0.000069 -0.000206 -0.030536 0.001159 0.000236 15 C 0.003042 -0.000065 0.001021 -0.080581 0.000288 0.000015 16 H -0.000100 0.000001 -0.000003 0.002656 0.000096 -0.000059 17 H 0.000056 -0.000001 -0.000053 -0.001689 0.001637 0.000057 13 14 15 16 17 1 C 0.000564 0.005184 -0.000062 -0.000001 0.000001 2 H -0.000114 -0.000155 0.000003 0.000000 0.000000 3 H 0.000072 0.000226 -0.000001 0.000000 0.000000 4 C -0.024198 -0.011194 0.000825 0.000013 -0.000018 5 H 0.000388 0.000515 -0.000006 0.000000 0.000000 6 H -0.015390 -0.011986 0.000791 0.000001 -0.000029 7 C -0.101769 0.000044 0.003042 -0.000100 0.000056 8 H 0.005148 -0.000069 -0.000065 0.000001 -0.000001 9 H 0.000524 -0.000206 0.001021 -0.000003 -0.000053 10 C 0.286866 -0.030536 -0.080581 0.002656 -0.001689 11 H -0.039776 0.001159 0.000288 0.000096 0.001637 12 H -0.046145 0.000236 0.000015 -0.000059 0.000057 13 C 5.333697 0.400071 0.541300 -0.053131 -0.054730 14 H 0.400071 0.435975 -0.035832 -0.001004 0.001960 15 C 0.541300 -0.035832 5.192824 0.395626 0.400058 16 H -0.053131 -0.001004 0.395626 0.461952 -0.018761 17 H -0.054730 0.001960 0.400058 -0.018761 0.464799 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.663316 -0.018014 -0.018445 -0.171281 -0.084120 -0.060714 2 H -0.018014 -0.098625 0.003751 0.002221 0.000608 0.000181 3 H -0.018445 0.003751 -0.107066 0.000226 0.001439 0.001872 4 C -0.171281 0.002221 0.000226 -0.174758 0.046198 0.038187 5 H -0.084120 0.000608 0.001439 0.046198 0.153312 -0.017453 6 H -0.060714 0.000181 0.001872 0.038187 -0.017453 0.112112 7 C 0.004837 -0.000180 -0.000363 0.006449 -0.012278 -0.007647 8 H 0.000700 0.000005 -0.000010 0.000566 -0.004909 0.001389 9 H -0.000397 -0.000026 0.000013 0.001095 0.000763 0.000257 10 C 0.000627 0.000006 0.000003 -0.002188 0.002494 -0.005351 11 H -0.000015 0.000000 0.000000 0.000129 -0.000079 0.000260 12 H -0.000020 0.000000 0.000003 -0.000267 0.000135 -0.000089 13 C -0.000040 -0.000004 -0.000017 0.002069 -0.000112 0.000643 14 H 0.004442 -0.000003 -0.000012 -0.003672 0.000374 -0.008247 15 C -0.000045 0.000000 0.000000 0.000177 -0.000006 0.000332 16 H -0.000002 0.000000 0.000000 0.000004 0.000000 0.000010 17 H 0.000001 0.000000 0.000000 -0.000002 0.000000 -0.000009 7 8 9 10 11 12 1 C 0.004837 0.000700 -0.000397 0.000627 -0.000015 -0.000020 2 H -0.000180 0.000005 -0.000026 0.000006 0.000000 0.000000 3 H -0.000363 -0.000010 0.000013 0.000003 0.000000 0.000003 4 C 0.006449 0.000566 0.001095 -0.002188 0.000129 -0.000267 5 H -0.012278 -0.004909 0.000763 0.002494 -0.000079 0.000135 6 H -0.007647 0.001389 0.000257 -0.005351 0.000260 -0.000089 7 C 0.037246 0.001291 -0.003745 -0.006697 0.000538 -0.000167 8 H 0.001291 0.002887 0.000359 -0.002930 0.000388 -0.000005 9 H -0.003745 0.000359 -0.001559 0.001481 -0.000300 -0.000015 10 C -0.006697 -0.002930 0.001481 0.016137 -0.002533 0.000549 11 H 0.000538 0.000388 -0.000300 -0.002533 0.004255 -0.000287 12 H -0.000167 -0.000005 -0.000015 0.000549 -0.000287 -0.000608 13 C -0.000078 -0.000027 0.000053 -0.000236 -0.000106 0.000279 14 H 0.000258 -0.000043 -0.000007 0.001131 -0.000127 0.000012 15 C -0.000044 0.000007 -0.000005 -0.000360 0.000257 -0.000003 16 H 0.000000 0.000000 0.000000 -0.000006 0.000005 0.000000 17 H -0.000005 0.000000 -0.000002 0.000046 -0.000076 -0.000001 13 14 15 16 17 1 C -0.000040 0.004442 -0.000045 -0.000002 0.000001 2 H -0.000004 -0.000003 0.000000 0.000000 0.000000 3 H -0.000017 -0.000012 0.000000 0.000000 0.000000 4 C 0.002069 -0.003672 0.000177 0.000004 -0.000002 5 H -0.000112 0.000374 -0.000006 0.000000 0.000000 6 H 0.000643 -0.008247 0.000332 0.000010 -0.000009 7 C -0.000078 0.000258 -0.000044 0.000000 -0.000005 8 H -0.000027 -0.000043 0.000007 0.000000 0.000000 9 H 0.000053 -0.000007 -0.000005 0.000000 -0.000002 10 C -0.000236 0.001131 -0.000360 -0.000006 0.000046 11 H -0.000106 -0.000127 0.000257 0.000005 -0.000076 12 H 0.000279 0.000012 -0.000003 0.000000 -0.000001 13 C -0.009628 0.001191 -0.000337 -0.000017 0.000137 14 H 0.001191 0.006216 -0.000936 -0.000085 0.000044 15 C -0.000337 -0.000936 0.007418 -0.000025 -0.000350 16 H -0.000017 -0.000085 -0.000025 -0.000343 -0.000023 17 H 0.000137 0.000044 -0.000350 -0.000023 -0.000099 Mulliken charges and spin densities: 1 2 1 C -0.334754 1.320829 2 H 0.184748 -0.110080 3 H 0.208940 -0.118605 4 C -0.642574 -0.254846 5 H 0.244231 0.086366 6 H 0.238515 0.055733 7 C -0.346536 0.019413 8 H 0.228413 -0.000333 9 H 0.221596 -0.002035 10 C -0.474542 0.002173 11 H 0.234447 0.002309 12 H 0.225098 -0.000486 13 C -0.233378 -0.006229 14 H 0.245613 0.000534 15 C -0.419245 0.006079 16 H 0.212716 -0.000483 17 H 0.206714 -0.000339 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.058934 1.092143 4 C -0.159829 -0.112746 7 C 0.103472 0.017045 10 C -0.014998 0.003996 13 C 0.012235 -0.005695 15 C 0.000185 0.005256 Electronic spatial extent (au): = 772.7098 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3324 Y= 0.6895 Z= 0.6336 Tot= 0.9936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6775 YY= -38.1554 ZZ= -41.5618 XY= 0.0034 XZ= -2.6365 YZ= -0.4542 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5459 YY= 1.9761 ZZ= -1.4302 XY= 0.0034 XZ= -2.6365 YZ= -0.4542 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.3346 YYY= 1.9184 ZZZ= 1.0153 XYY= 2.6427 XXY= 1.5160 XXZ= -1.6003 XZZ= -3.1448 YZZ= 0.4806 YYZ= 1.4293 XYZ= 0.4226 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -738.8804 YYYY= -256.9028 ZZZZ= -80.7426 XXXY= -0.1685 XXXZ= -24.6561 YYYX= -9.8907 YYYZ= 0.7352 ZZZX= -2.2794 ZZZY= -0.0797 XXYY= -156.6204 XXZZ= -139.0373 YYZZ= -57.8074 XXYZ= -1.3762 YYXZ= -3.9917 ZZXY= 5.9863 N-N= 2.307093141292D+02 E-N=-1.000995979535D+03 KE= 2.326127213363D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.24161 271.61451 96.91881 90.60085 2 H(1) -0.02756 -123.19476 -43.95895 -41.09335 3 H(1) -0.03044 -136.07888 -48.55633 -45.39103 4 C(13) -0.06282 -70.62383 -25.20034 -23.55758 5 H(1) 0.03944 176.28887 62.90425 58.80364 6 H(1) 0.02766 123.65600 44.12353 41.24720 7 C(13) 0.01304 14.65445 5.22907 4.88820 8 H(1) 0.00113 5.03550 1.79679 1.67966 9 H(1) -0.00092 -4.10659 -1.46533 -1.36981 10 C(13) 0.00599 6.72835 2.40084 2.24434 11 H(1) 0.00062 2.75369 0.98258 0.91853 12 H(1) -0.00007 -0.29354 -0.10474 -0.09792 13 C(13) -0.00112 -1.25997 -0.44959 -0.42028 14 H(1) 0.00018 0.81977 0.29252 0.27345 15 C(13) 0.00133 1.49694 0.53415 0.49933 16 H(1) -0.00012 -0.52142 -0.18606 -0.17393 17 H(1) -0.00008 -0.34937 -0.12466 -0.11654 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.319001 0.148373 -0.467374 2 Atom -0.030317 -0.015514 0.045831 3 Atom -0.022243 -0.038360 0.060603 4 Atom 0.047581 0.033736 -0.081317 5 Atom -0.013861 0.028755 -0.014894 6 Atom 0.015843 -0.003362 -0.012481 7 Atom 0.006899 0.002180 -0.009079 8 Atom -0.001004 0.006411 -0.005407 9 Atom 0.000057 -0.000277 0.000219 10 Atom 0.006013 -0.001828 -0.004185 11 Atom 0.001908 -0.000373 -0.001535 12 Atom 0.001602 -0.000262 -0.001340 13 Atom 0.007733 -0.001136 -0.006597 14 Atom 0.012009 -0.005140 -0.006869 15 Atom 0.002113 -0.003168 0.001055 16 Atom 0.001887 -0.000634 -0.001253 17 Atom 0.001597 -0.000675 -0.000922 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.723682 0.113836 -0.085856 2 Atom -0.012530 0.048065 0.065048 3 Atom -0.014645 -0.052307 -0.050486 4 Atom 0.004650 -0.003993 -0.041460 5 Atom 0.016462 0.003735 0.008990 6 Atom 0.021918 0.013091 0.009482 7 Atom 0.010901 -0.008372 -0.006818 8 Atom 0.004732 -0.001055 -0.000534 9 Atom 0.003462 -0.002850 -0.002149 10 Atom 0.004805 0.002182 0.001032 11 Atom 0.002002 -0.000304 -0.000277 12 Atom 0.003202 0.002067 0.001456 13 Atom 0.000950 -0.002243 -0.000220 14 Atom -0.002731 0.002849 0.000680 15 Atom 0.000228 0.001610 0.000290 16 Atom -0.000713 -0.000170 0.000077 17 Atom 0.000644 -0.000382 -0.000178 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.5015 -67.294 -24.012 -22.447 0.6135 0.6183 -0.4912 1 C(13) Bbb -0.4749 -63.725 -22.739 -21.256 0.2639 0.4257 0.8655 Bcc 0.9764 131.020 46.751 43.704 0.7443 -0.6607 0.0980 Baa -0.0845 -45.097 -16.092 -15.043 0.6030 0.6024 -0.5230 2 H(1) Bbb -0.0122 -6.532 -2.331 -2.179 0.7491 -0.6530 0.1115 Bcc 0.0968 51.629 18.422 17.222 0.2744 0.4590 0.8450 Baa -0.0826 -44.096 -15.735 -14.709 0.5584 0.6972 0.4496 3 H(1) Bbb -0.0152 -8.115 -2.896 -2.707 0.7513 -0.6548 0.0823 Bcc 0.0979 52.212 18.630 17.416 -0.3518 -0.2918 0.8894 Baa -0.0947 -12.713 -4.536 -4.241 0.0167 0.3065 0.9517 4 C(13) Bbb 0.0417 5.598 1.997 1.867 -0.6912 0.6913 -0.2105 Bcc 0.0530 7.116 2.539 2.374 0.7225 0.6543 -0.2234 Baa -0.0196 -10.465 -3.734 -3.491 0.9372 -0.2804 -0.2075 5 H(1) Bbb -0.0166 -8.861 -3.162 -2.956 0.1404 -0.2413 0.9603 Bcc 0.0362 19.326 6.896 6.446 0.3193 0.9291 0.1867 Baa -0.0185 -9.892 -3.530 -3.299 0.1588 -0.6778 0.7179 6 H(1) Bbb -0.0171 -9.100 -3.247 -3.035 -0.5910 0.5172 0.6191 Bcc 0.0356 18.991 6.777 6.335 0.7909 0.5225 0.3184 Baa -0.0131 -1.761 -0.628 -0.587 0.2686 0.2258 0.9364 7 C(13) Bbb -0.0066 -0.887 -0.317 -0.296 -0.6303 0.7763 -0.0064 Bcc 0.0197 2.649 0.945 0.883 0.7284 0.5885 -0.3508 Baa -0.0057 -3.033 -1.082 -1.012 0.2859 -0.0696 0.9557 8 H(1) Bbb -0.0031 -1.651 -0.589 -0.551 0.8511 -0.4398 -0.2867 Bcc 0.0088 4.684 1.671 1.562 0.4403 0.8954 -0.0665 Baa -0.0037 -1.951 -0.696 -0.651 0.7441 -0.6398 0.1924 9 H(1) Bbb -0.0020 -1.075 -0.383 -0.358 0.2419 0.5264 0.8151 Bcc 0.0057 3.026 1.080 1.009 0.6228 0.5599 -0.5464 Baa -0.0046 -0.622 -0.222 -0.207 -0.1681 -0.0738 0.9830 10 C(13) Bbb -0.0041 -0.551 -0.197 -0.184 -0.4279 0.9038 -0.0053 Bcc 0.0087 1.173 0.419 0.391 0.8881 0.4215 0.1835 Baa -0.0016 -0.876 -0.312 -0.292 -0.2639 0.5843 0.7675 11 H(1) Bbb -0.0015 -0.782 -0.279 -0.261 -0.4356 0.6377 -0.6353 Bcc 0.0031 1.657 0.591 0.553 0.8606 0.5019 -0.0862 Baa -0.0027 -1.430 -0.510 -0.477 -0.6458 0.7385 0.1937 12 H(1) Bbb -0.0023 -1.243 -0.444 -0.415 -0.1656 -0.3831 0.9087 Bcc 0.0050 2.673 0.954 0.892 0.7453 0.5548 0.3698 Baa -0.0069 -0.931 -0.332 -0.311 0.1503 0.0128 0.9886 13 C(13) Bbb -0.0012 -0.166 -0.059 -0.055 -0.1046 0.9945 0.0030 Bcc 0.0082 1.097 0.392 0.366 0.9831 0.1039 -0.1508 Baa -0.0078 -4.155 -1.482 -1.386 -0.1858 -0.4200 0.8883 14 H(1) Bbb -0.0050 -2.679 -0.956 -0.894 0.0704 0.8960 0.4384 Bcc 0.0128 6.834 2.438 2.279 0.9801 -0.1440 0.1369 Baa -0.0032 -0.428 -0.153 -0.143 -0.0250 0.9980 -0.0586 15 C(13) Bbb -0.0001 -0.014 -0.005 -0.005 -0.5888 0.0327 0.8076 Bcc 0.0033 0.443 0.158 0.148 0.8079 0.0547 0.5868 Baa -0.0013 -0.675 -0.241 -0.225 0.0348 -0.0829 0.9959 16 H(1) Bbb -0.0008 -0.437 -0.156 -0.146 0.2584 0.9634 0.0712 Bcc 0.0021 1.112 0.397 0.371 0.9654 -0.2549 -0.0550 Baa -0.0010 -0.542 -0.194 -0.181 0.0294 0.4184 0.9078 17 H(1) Bbb -0.0008 -0.434 -0.155 -0.145 -0.2951 0.8714 -0.3920 Bcc 0.0018 0.976 0.348 0.326 0.9550 0.2563 -0.1491 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.084575205 0.078200399 0.147814836 2 1 0.001795829 0.001975938 0.020076529 3 1 0.000593849 -0.000465071 -0.001103765 4 6 0.098740046 -0.086669666 -0.106257621 5 1 0.035667297 -0.016409599 -0.008020175 6 1 0.039996809 -0.016545945 -0.005463531 7 6 -0.071587334 0.106777175 -0.016471211 8 1 0.004055912 0.005997992 -0.000294756 9 1 -0.001475481 0.022334711 -0.009716978 10 6 -0.010791761 -0.063864955 0.022343132 11 1 -0.001007216 -0.000269840 -0.007836878 12 1 0.005894921 -0.017602863 -0.004456849 13 6 -0.049105869 -0.022597777 -0.049354924 14 1 -0.002861779 -0.004077369 -0.002988476 15 6 0.044421746 0.016779702 0.025437703 16 1 -0.004738640 -0.001460751 -0.002700614 17 1 -0.005023126 -0.002102081 -0.001006422 ------------------------------------------------------------------- Cartesian Forces: Max 0.147814836 RMS 0.043950379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.170762936 RMS 0.034269202 Search for a local minimum. Step number 1 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00233 0.00237 0.01169 0.01215 0.01505 Eigenvalues --- 0.01633 0.02681 0.02681 0.03059 0.04127 Eigenvalues --- 0.04445 0.04848 0.05453 0.06017 0.06057 Eigenvalues --- 0.08691 0.08901 0.12326 0.12548 0.15952 Eigenvalues --- 0.15965 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21993 0.22000 0.22045 0.28518 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.39023 0.53928 0.53930 RFO step: Lambda=-2.30557226D-01 EMin= 2.33408039D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.11171180 RMS(Int)= 0.00510630 Iteration 2 RMS(Cart)= 0.00822152 RMS(Int)= 0.00093342 Iteration 3 RMS(Cart)= 0.00004232 RMS(Int)= 0.00093313 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00093313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00943 0.00000 0.00595 0.00595 2.02796 R2 2.02201 0.00005 0.00000 0.00003 0.00003 2.02204 R3 2.56096 0.17076 0.00000 0.08442 0.08430 2.64526 R4 2.02201 0.03002 0.00000 0.01895 0.01895 2.04095 R5 2.02201 0.01419 0.00000 0.00896 0.00896 2.03096 R6 2.91018 0.05439 0.00000 0.04011 0.04021 2.95039 R7 2.02201 0.00547 0.00000 0.00345 0.00345 2.02546 R8 2.02201 0.01725 0.00000 0.01089 0.01089 2.03290 R9 2.72903 0.09824 0.00000 0.06021 0.06021 2.78924 R10 2.02201 0.00749 0.00000 0.00473 0.00473 2.02673 R11 2.02201 0.01497 0.00000 0.00945 0.00945 2.03146 R12 2.91018 -0.00149 0.00000 -0.00110 -0.00110 2.90908 R13 2.02201 -0.00310 0.00000 -0.00196 -0.00196 2.02005 R14 2.56096 -0.04241 0.00000 -0.02096 -0.02096 2.54000 R15 2.02201 0.00208 0.00000 0.00132 0.00132 2.02332 R16 2.02201 0.00185 0.00000 0.00117 0.00117 2.02317 A1 2.09440 -0.01114 0.00000 -0.01085 -0.01086 2.08353 A2 2.09440 0.02495 0.00000 0.02431 0.02429 2.11868 A3 2.09440 -0.01381 0.00000 -0.01346 -0.01345 2.08095 A4 1.59724 0.05347 0.00000 0.07239 0.07186 1.66910 A5 1.59724 0.05209 0.00000 0.07142 0.07262 1.66987 A6 1.91063 -0.02072 0.00000 -0.02676 -0.03091 1.87972 A7 1.59724 0.03975 0.00000 0.05887 0.05878 1.65602 A8 1.59724 0.04402 0.00000 0.06343 0.06463 1.66187 A9 1.91063 -0.01611 0.00000 -0.01873 -0.01845 1.89218 A10 1.91063 0.00698 0.00000 0.01134 0.01136 1.92199 A11 2.00399 0.02166 0.00000 0.01867 0.01789 2.02188 A12 1.91063 0.00351 0.00000 0.00146 0.00167 1.91230 A13 1.93420 -0.01693 0.00000 -0.01749 -0.01851 1.91569 A14 1.78918 0.00235 0.00000 0.00672 0.00765 1.79683 A15 1.95071 -0.01928 0.00000 -0.01778 -0.01751 1.93320 A16 1.86258 -0.00206 0.00000 0.00372 0.00354 1.86612 A17 1.91789 0.05446 0.00000 0.04708 0.04706 1.96495 A18 1.91063 0.00422 0.00000 -0.00033 -0.00050 1.91013 A19 1.91063 -0.02362 0.00000 -0.02285 -0.02272 1.88792 A20 1.91063 -0.01326 0.00000 -0.00920 -0.00972 1.90091 A21 2.09440 -0.00065 0.00000 -0.00003 -0.00003 2.09437 A22 2.09440 0.00924 0.00000 0.00780 0.00780 2.10220 A23 2.09440 -0.00859 0.00000 -0.00777 -0.00777 2.08662 A24 2.09440 0.00355 0.00000 0.00346 0.00346 2.09785 A25 2.09440 0.00350 0.00000 0.00341 0.00341 2.09781 A26 2.09440 -0.00705 0.00000 -0.00687 -0.00687 2.08753 A27 3.19448 0.09323 0.00000 0.13126 0.13064 3.32512 A28 3.21643 0.13344 0.00000 0.18758 0.18478 3.40121 D1 2.10113 0.00218 0.00000 0.00192 0.00011 2.10125 D2 -2.27043 -0.01461 0.00000 -0.01948 -0.01834 -2.28877 D3 -1.04046 0.00718 0.00000 0.00893 0.00690 -1.03356 D4 0.87116 -0.00961 0.00000 -0.01247 -0.01155 0.85961 D5 2.02815 -0.01850 0.00000 -0.02626 -0.02760 2.00055 D6 -0.05324 0.00673 0.00000 0.00990 0.00927 -0.04397 D7 -2.03469 0.02210 0.00000 0.03230 0.03500 -1.99969 D8 -1.11821 -0.02108 0.00000 -0.03018 -0.03143 -1.14965 D9 3.08358 0.00415 0.00000 0.00598 0.00544 3.08902 D10 1.10213 0.01952 0.00000 0.02839 0.03117 1.13330 D11 -0.06178 -0.00009 0.00000 0.00071 0.00163 -0.06015 D12 -2.15618 0.00120 0.00000 0.00345 0.00405 -2.15213 D13 2.12640 -0.01945 0.00000 -0.02382 -0.02473 2.10167 D14 -1.97341 0.01752 0.00000 0.02292 0.02283 -1.95057 D15 2.21538 0.01881 0.00000 0.02566 0.02525 2.24063 D16 0.21478 -0.00185 0.00000 -0.00161 -0.00353 0.21125 D17 2.75633 0.02010 0.00000 0.02712 0.02780 2.78412 D18 -1.43857 0.01291 0.00000 0.01888 0.01945 -1.41911 D19 0.63148 0.02529 0.00000 0.03544 0.03630 0.66778 D20 -1.35101 0.00130 0.00000 0.00198 0.00149 -1.34953 D21 0.73728 -0.00589 0.00000 -0.00626 -0.00685 0.73042 D22 2.80733 0.00648 0.00000 0.01031 0.00999 2.81732 D23 0.68621 -0.00082 0.00000 -0.00041 -0.00067 0.68554 D24 2.77450 -0.00802 0.00000 -0.00865 -0.00901 2.76549 D25 -1.43864 0.00436 0.00000 0.00791 0.00783 -1.43081 D26 -0.89518 -0.00993 0.00000 -0.01339 -0.01345 -0.90863 D27 2.24641 -0.00941 0.00000 -0.01257 -0.01263 2.23378 D28 -3.04377 -0.00601 0.00000 -0.00699 -0.00683 -3.05060 D29 0.09782 -0.00548 0.00000 -0.00617 -0.00601 0.09181 D30 1.14502 0.01141 0.00000 0.01304 0.01294 1.15796 D31 -1.99657 0.01193 0.00000 0.01386 0.01376 -1.98281 D32 3.14159 -0.00006 0.00000 -0.00012 -0.00012 3.14147 D33 0.00000 -0.00035 0.00000 -0.00054 -0.00054 -0.00054 D34 0.00000 0.00046 0.00000 0.00070 0.00070 0.00070 D35 3.14159 0.00017 0.00000 0.00028 0.00028 -3.14131 Item Value Threshold Converged? Maximum Force 0.170763 0.000450 NO RMS Force 0.034269 0.000300 NO Maximum Displacement 0.323599 0.001800 NO RMS Displacement 0.112958 0.001200 NO Predicted change in Energy=-8.234236D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.807583 3.143014 3.903718 2 1 0 2.104774 3.860408 4.281940 3 1 0 3.441776 2.618553 4.587586 4 6 0 2.918513 2.883851 2.532588 5 1 0 3.958098 3.166191 2.455112 6 1 0 2.876408 1.813742 2.622924 7 6 0 2.659512 2.906692 0.993110 8 1 0 3.553868 3.238214 0.504196 9 1 0 1.852615 3.580097 0.763529 10 6 0 2.207743 1.633924 0.397669 11 1 0 1.723662 1.805300 -0.543902 12 1 0 3.084751 1.031360 0.244692 13 6 0 1.229714 0.869541 1.308158 14 1 0 1.490129 0.672373 2.325996 15 6 0 0.046427 0.445143 0.832403 16 1 0 -0.630746 -0.086246 1.469155 17 1 0 -0.224729 0.636784 -0.185423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073148 0.000000 3 H 1.070016 1.850188 0.000000 4 C 1.399810 2.162422 2.137102 0.000000 5 H 1.850049 2.693334 2.261403 1.080026 0.000000 6 H 1.847196 2.745286 2.197103 1.074740 1.739924 7 C 2.923938 3.468965 3.689881 1.561280 1.972591 8 H 3.481774 4.093696 4.131661 2.154906 1.993656 9 H 3.311162 3.538556 4.251284 2.179557 2.732367 10 C 3.863876 4.478326 4.477470 2.573983 3.105585 11 H 4.769244 5.259037 5.472245 3.472136 3.979801 12 H 4.233719 5.026255 4.637605 2.948529 3.194714 13 C 3.794111 4.307482 4.325148 2.899778 3.746222 14 H 3.213870 3.790393 3.565296 2.640757 3.510936 15 C 4.933099 5.272584 5.509401 4.133618 5.033732 16 H 5.308231 5.565151 5.798791 4.748642 5.710336 17 H 5.674256 5.981277 6.336583 4.724072 5.555751 6 7 8 9 10 6 H 0.000000 7 C 1.974304 0.000000 8 H 2.641417 1.071828 0.000000 9 H 2.761433 1.075763 1.754537 0.000000 10 C 2.330495 1.476002 2.096937 2.011854 0.000000 11 H 3.370116 2.109807 2.549785 2.208145 1.072502 12 H 2.512273 2.063450 2.271039 2.878091 1.075002 13 C 2.309053 2.508697 3.414477 2.834032 1.539419 14 H 1.820071 2.852406 3.763178 3.320776 2.271122 15 C 3.617709 3.593503 4.495676 3.618700 2.504692 16 H 4.152260 4.473264 5.430853 4.484089 3.487705 17 H 4.346158 3.854902 4.639052 3.725447 2.692806 11 12 13 14 15 11 H 0.000000 12 H 1.753119 0.000000 13 C 2.133016 2.144367 0.000000 14 H 3.094248 2.646416 1.068964 0.000000 15 C 2.560734 3.149678 1.344108 2.089671 0.000000 16 H 3.629543 4.068571 2.097799 2.409935 1.070696 17 H 2.300035 3.360557 2.097705 3.041254 1.070618 16 17 16 H 0.000000 17 H 1.850744 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.450219 -0.975560 -0.103507 2 1 0 -2.699517 -1.386318 -1.063077 3 1 0 -2.912865 -1.375043 0.774734 4 6 0 -1.537734 0.078311 0.023748 5 1 0 -2.230298 0.762240 0.491778 6 1 0 -0.954461 -0.379463 0.801759 7 6 0 -0.480429 1.174421 -0.320123 8 1 0 -0.872951 2.127503 -0.026226 9 1 0 -0.280846 1.177416 -1.377205 10 6 0 0.859379 0.983363 0.268938 11 1 0 1.596486 1.542568 -0.273486 12 1 0 0.810476 1.343046 1.280800 13 6 0 1.293074 -0.493617 0.284770 14 1 0 0.649036 -1.235257 0.706513 15 6 0 2.479957 -0.860515 -0.228380 16 1 0 2.777652 -1.888908 -0.215181 17 1 0 3.133124 -0.126205 -0.653095 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1328795 1.9363311 1.5730013 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 226.7516401268 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 6.68D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\react_gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001064 -0.002073 0.000310 Ang= 0.27 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7669 S= 0.5084 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 and R2 ints in memory in canonical form, NReq=9439778. 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(UHF) = -232.131499077 A.U. after 22 cycles NFock= 22 Conv=0.43D-08 -V/T= 1.9993 = 0.0000 = 0.0000 = 0.5000 = 0.7656 S= 0.5077 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7656, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.076828990 0.070735983 0.077129069 2 1 0.001209759 0.001378569 0.012349905 3 1 0.001502149 -0.001577473 -0.002552283 4 6 0.090861115 -0.081161032 -0.066964356 5 1 0.022201446 -0.016017093 -0.003427104 6 1 0.028593777 -0.014842619 -0.003459093 7 6 -0.062857026 0.078863703 0.003826002 8 1 0.003012555 0.005659455 -0.000650466 9 1 0.001136543 0.017683667 -0.004881426 10 6 -0.005212714 -0.048635586 0.022137361 11 1 0.000790371 0.000651345 -0.007303543 12 1 0.003339730 -0.012496201 -0.005007196 13 6 -0.034159882 -0.007041610 -0.036764459 14 1 0.001300958 -0.001106430 -0.000324700 15 6 0.034154631 0.011117029 0.019536941 16 1 -0.004151294 -0.001359274 -0.002787985 17 1 -0.004893128 -0.001852433 -0.000856667 ------------------------------------------------------------------- Cartesian Forces: Max 0.090861115 RMS 0.033181699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105227338 RMS 0.023784298 Search for a local minimum. Step number 2 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.53D-02 DEPred=-8.23D-02 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4436D-01 Trust test= 9.15D-01 RLast= 3.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.598 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.17610238 RMS(Int)= 0.02268200 Iteration 2 RMS(Cart)= 0.06088905 RMS(Int)= 0.00571620 Iteration 3 RMS(Cart)= 0.00350309 RMS(Int)= 0.00542715 Iteration 4 RMS(Cart)= 0.00005285 RMS(Int)= 0.00542714 Iteration 5 RMS(Cart)= 0.00000105 RMS(Int)= 0.00542714 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00542714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02796 0.00448 0.01190 0.00000 0.01190 2.03985 R2 2.02204 0.00003 0.00006 0.00000 0.00006 2.02210 R3 2.64526 0.10311 0.16860 0.00000 0.16684 2.81210 R4 2.04095 0.01743 0.03789 0.00000 0.03789 2.07884 R5 2.03096 0.01337 0.01792 0.00000 0.01792 2.04888 R6 2.95039 0.02558 0.08043 0.00000 0.08206 3.03245 R7 2.02546 0.00456 0.00691 0.00000 0.00691 2.03237 R8 2.03290 0.01126 0.02178 0.00000 0.02178 2.05468 R9 2.78924 0.05965 0.12043 0.00000 0.12043 2.90967 R10 2.02673 0.00616 0.00946 0.00000 0.00946 2.03619 R11 2.03146 0.01044 0.01890 0.00000 0.01890 2.05036 R12 2.90908 -0.00749 -0.00219 0.00000 -0.00219 2.90689 R13 2.02005 0.00021 -0.00392 0.00000 -0.00392 2.01613 R14 2.54000 -0.03023 -0.04192 0.00000 -0.04192 2.49807 R15 2.02332 0.00164 0.00263 0.00000 0.00263 2.02595 R16 2.02317 0.00172 0.00234 0.00000 0.00234 2.02551 A1 2.08353 -0.00557 -0.02173 0.00000 -0.02179 2.06174 A2 2.11868 0.01788 0.04858 0.00000 0.04838 2.16706 A3 2.08095 -0.01234 -0.02689 0.00000 -0.02672 2.05423 A4 1.66910 0.04136 0.14372 0.00000 0.13856 1.80765 A5 1.66987 0.04298 0.14525 0.00000 0.15203 1.82190 A6 1.87972 -0.01865 -0.06183 0.00000 -0.08484 1.79488 A7 1.65602 0.03514 0.11756 0.00000 0.11775 1.77377 A8 1.66187 0.03704 0.12926 0.00000 0.13582 1.79769 A9 1.89218 -0.00523 -0.03690 0.00000 -0.03528 1.85690 A10 1.92199 0.00782 0.02271 0.00000 0.02410 1.94609 A11 2.02188 -0.00526 0.03577 0.00000 0.02637 2.04825 A12 1.91230 0.00008 0.00334 0.00000 0.00415 1.91645 A13 1.91569 -0.00781 -0.03703 0.00000 -0.04002 1.87567 A14 1.79683 0.01138 0.01530 0.00000 0.02123 1.81806 A15 1.93320 -0.00949 -0.03501 0.00000 -0.03330 1.89991 A16 1.86612 0.00310 0.00708 0.00000 0.00589 1.87201 A17 1.96495 0.02207 0.09412 0.00000 0.09387 2.05882 A18 1.91013 -0.00006 -0.00100 0.00000 -0.00208 1.90805 A19 1.88792 -0.00891 -0.04544 0.00000 -0.04453 1.84338 A20 1.90091 -0.00693 -0.01944 0.00000 -0.02249 1.87843 A21 2.09437 -0.00571 -0.00006 0.00000 -0.00006 2.09430 A22 2.10220 0.01008 0.01560 0.00000 0.01560 2.11780 A23 2.08662 -0.00437 -0.01555 0.00000 -0.01555 2.07108 A24 2.09785 0.00325 0.00692 0.00000 0.00692 2.10477 A25 2.09781 0.00344 0.00682 0.00000 0.00682 2.10463 A26 2.08753 -0.00669 -0.01374 0.00000 -0.01374 2.07379 A27 3.32512 0.07650 0.26127 0.00000 0.25631 3.58142 A28 3.40121 0.10523 0.36956 0.00000 0.34949 3.75070 D1 2.10125 -0.00064 0.00023 0.00000 -0.01013 2.09111 D2 -2.28877 -0.00797 -0.03668 0.00000 -0.03000 -2.31877 D3 -1.03356 0.00338 0.01380 0.00000 0.00241 -1.03115 D4 0.85961 -0.00394 -0.02311 0.00000 -0.01746 0.84215 D5 2.00055 -0.01622 -0.05521 0.00000 -0.06174 1.93881 D6 -0.04397 0.00409 0.01854 0.00000 0.01528 -0.02869 D7 -1.99969 0.01996 0.07000 0.00000 0.08413 -1.91556 D8 -1.14965 -0.01862 -0.06287 0.00000 -0.06945 -1.21910 D9 3.08902 0.00169 0.01088 0.00000 0.00757 3.09659 D10 1.13330 0.01756 0.06234 0.00000 0.07642 1.20972 D11 -0.06015 0.00292 0.00327 0.00000 0.00908 -0.05107 D12 -2.15213 0.00139 0.00810 0.00000 0.01188 -2.14025 D13 2.10167 -0.01548 -0.04946 0.00000 -0.05315 2.04853 D14 -1.95057 0.01296 0.04566 0.00000 0.04455 -1.90602 D15 2.24063 0.01143 0.05050 0.00000 0.04735 2.28798 D16 0.21125 -0.00545 -0.00707 0.00000 -0.01767 0.19357 D17 2.78412 0.01460 0.05559 0.00000 0.05958 2.84370 D18 -1.41911 0.01109 0.03891 0.00000 0.04227 -1.37684 D19 0.66778 0.01751 0.07260 0.00000 0.07760 0.74538 D20 -1.34953 -0.00268 0.00297 0.00000 -0.00026 -1.34978 D21 0.73042 -0.00619 -0.01371 0.00000 -0.01756 0.71286 D22 2.81732 0.00023 0.01998 0.00000 0.01777 2.83508 D23 0.68554 -0.00012 -0.00134 0.00000 -0.00249 0.68305 D24 2.76549 -0.00363 -0.01803 0.00000 -0.01980 2.74569 D25 -1.43081 0.00279 0.01567 0.00000 0.01553 -1.41528 D26 -0.90863 -0.00649 -0.02690 0.00000 -0.02719 -0.93582 D27 2.23378 -0.00614 -0.02526 0.00000 -0.02554 2.20824 D28 -3.05060 -0.00269 -0.01367 0.00000 -0.01267 -3.06327 D29 0.09181 -0.00235 -0.01202 0.00000 -0.01102 0.08080 D30 1.15796 0.00638 0.02587 0.00000 0.02515 1.18311 D31 -1.98281 0.00672 0.02751 0.00000 0.02680 -1.95601 D32 3.14147 -0.00034 -0.00024 0.00000 -0.00023 3.14124 D33 -0.00054 -0.00036 -0.00108 0.00000 -0.00107 -0.00161 D34 0.00070 0.00000 0.00140 0.00000 0.00139 0.00209 D35 -3.14131 -0.00002 0.00056 0.00000 0.00055 -3.14076 Item Value Threshold Converged? Maximum Force 0.105227 0.000450 NO RMS Force 0.023784 0.000300 NO Maximum Displacement 0.665054 0.001800 NO RMS Displacement 0.212996 0.001200 NO Predicted change in Energy=-7.867120D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.795564 3.331339 3.925693 2 1 0 2.041657 4.089675 4.073180 3 1 0 3.322833 2.970485 4.784049 4 6 0 3.167511 2.769681 2.598803 5 1 0 4.235195 3.017085 2.503873 6 1 0 3.181748 1.696834 2.754792 7 6 0 2.667364 2.907048 1.080232 8 1 0 3.516660 3.238612 0.509768 9 1 0 1.858969 3.628616 0.990608 10 6 0 2.118873 1.640044 0.398596 11 1 0 1.557241 1.929526 -0.474209 12 1 0 2.972285 1.042942 0.094634 13 6 0 1.181014 0.731853 1.212135 14 1 0 1.486146 0.369790 2.168201 15 6 0 -0.007247 0.381291 0.751024 16 1 0 -0.651187 -0.252564 1.328034 17 1 0 -0.344526 0.726682 -0.205961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079445 0.000000 3 H 1.070049 1.843728 0.000000 4 C 1.488100 2.276778 2.199943 0.000000 5 H 2.047648 2.902547 2.456375 1.100077 0.000000 6 H 2.047377 2.960345 2.399995 1.084221 1.707564 7 C 2.879775 3.278391 3.761904 1.604704 2.120602 8 H 3.492437 3.949410 4.287066 2.169301 2.131155 9 H 3.095207 3.122210 4.119008 2.244180 2.882775 10 C 3.969736 4.416924 4.738332 2.686379 3.287438 11 H 4.780969 5.057633 5.643597 3.569627 4.150084 12 H 4.465982 5.096810 5.082216 3.048048 3.361043 13 C 4.089926 4.494581 4.728365 3.165717 4.027269 14 H 3.684308 4.216051 4.120642 2.961736 3.831203 15 C 5.161110 5.383943 5.835979 4.381527 5.293222 16 H 5.610016 5.800196 6.174537 5.033018 5.995826 17 H 5.806459 5.942612 6.586681 4.937099 5.793357 6 7 8 9 10 6 H 0.000000 7 C 2.129169 0.000000 8 H 2.743971 1.075484 0.000000 9 H 2.931530 1.087288 1.769533 0.000000 10 C 2.585457 1.539730 2.126402 2.091039 0.000000 11 H 3.622101 2.145743 2.553672 2.263545 1.077506 12 H 2.747342 2.130556 2.299923 2.954310 1.085005 13 C 2.704425 2.637823 3.497485 2.983276 1.538258 14 H 2.231636 3.002771 3.886326 3.485063 2.268346 15 C 3.989415 3.693423 4.543171 3.753036 2.495807 16 H 4.530693 4.588827 5.498074 4.634468 3.481243 17 H 4.705514 3.934434 4.661633 3.835152 2.695933 11 12 13 14 15 11 H 0.000000 12 H 1.764076 0.000000 13 C 2.102314 2.134066 0.000000 14 H 3.069228 2.638451 1.066892 0.000000 15 C 2.519096 3.121897 1.321923 2.058822 0.000000 16 H 3.589812 4.040935 2.083139 2.379369 1.072088 17 H 2.266166 3.345387 2.082857 3.019168 1.071854 16 17 16 H 0.000000 17 H 1.845563 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554550 -0.980427 -0.232384 2 1 0 -2.660453 -1.243213 -1.273984 3 1 0 -3.144991 -1.511849 0.484536 4 6 0 -1.655123 0.092716 0.271437 5 1 0 -2.342027 0.791836 0.771001 6 1 0 -1.129836 -0.364194 1.102606 7 6 0 -0.561214 1.095193 -0.339690 8 1 0 -0.894903 2.089726 -0.102576 9 1 0 -0.475629 0.982563 -1.417737 10 6 0 0.885554 0.959427 0.169428 11 1 0 1.545346 1.462281 -0.518199 12 1 0 0.933799 1.449133 1.136431 13 6 0 1.461823 -0.457119 0.335413 14 1 0 0.939139 -1.180430 0.920118 15 6 0 2.603604 -0.805795 -0.232250 16 1 0 2.994423 -1.796395 -0.108373 17 1 0 3.154566 -0.103432 -0.825544 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2854880 1.7209986 1.4611696 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 220.5817735643 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 1.01D-02 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\react_gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.006766 -0.003268 -0.008038 Ang= 1.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7665 S= 0.5082 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 and R2 ints in memory in canonical form, NReq=9439411. 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(UHF) = -232.213377334 A.U. after 25 cycles NFock= 25 Conv=0.26D-08 -V/T= 2.0019 = 0.0000 = 0.0000 = 0.5000 = 0.7646 S= 0.5073 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7646, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.035062865 0.026003724 -0.005196528 2 1 0.002865795 -0.002652564 -0.000752871 3 1 0.002223325 -0.001936033 0.000224018 4 6 0.046171175 -0.037039479 -0.025009509 5 1 -0.002523249 -0.003936645 0.001622432 6 1 0.004274497 -0.004964242 0.000981659 7 6 -0.034069465 0.024456746 0.026891610 8 1 -0.000230469 0.005634624 -0.002920527 9 1 0.007289824 0.007324265 0.003713934 10 6 0.003167594 -0.025986757 0.016188627 11 1 0.004638263 0.002465040 -0.006621970 12 1 -0.000798542 -0.002943863 -0.003955804 13 6 -0.006535542 0.013686286 -0.012373501 14 1 0.006187836 0.000428105 0.003983418 15 6 0.010016523 0.001877059 0.006796831 16 1 -0.002937665 -0.001026629 -0.003059281 17 1 -0.004677036 -0.001389636 -0.000512539 ------------------------------------------------------------------- Cartesian Forces: Max 0.046171175 RMS 0.014329515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048664440 RMS 0.010148455 Search for a local minimum. Step number 3 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00942 0.01199 0.01511 Eigenvalues --- 0.01666 0.02681 0.02681 0.02765 0.03964 Eigenvalues --- 0.04237 0.04513 0.05773 0.05889 0.09293 Eigenvalues --- 0.10023 0.10977 0.12529 0.13292 0.13339 Eigenvalues --- 0.13979 0.15961 0.15992 0.16000 0.16000 Eigenvalues --- 0.16420 0.20361 0.21932 0.23592 0.28430 Eigenvalues --- 0.30200 0.35775 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37486 0.37747 0.47020 0.53971 RFO step: Lambda=-5.12761447D-02 EMin= 2.33828594D-03 Quartic linear search produced a step of 0.56729. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.945 Iteration 1 RMS(Cart)= 0.21436201 RMS(Int)= 0.03782201 Iteration 2 RMS(Cart)= 0.12153462 RMS(Int)= 0.00884010 Iteration 3 RMS(Cart)= 0.00870480 RMS(Int)= 0.00673545 Iteration 4 RMS(Cart)= 0.00016887 RMS(Int)= 0.00673525 Iteration 5 RMS(Cart)= 0.00000254 RMS(Int)= 0.00673525 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00673525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03985 -0.00397 0.00675 -0.02137 -0.01462 2.02524 R2 2.02210 0.00193 0.00003 0.00631 0.00635 2.02845 R3 2.81210 0.00920 0.09465 -0.11036 -0.01723 2.79487 R4 2.07884 -0.00347 0.02150 -0.04124 -0.01974 2.05910 R5 2.04888 0.00511 0.01016 -0.00280 0.00736 2.05624 R6 3.03245 -0.01775 0.04655 -0.13067 -0.08268 2.94978 R7 2.03237 0.00310 0.00392 0.00331 0.00723 2.03960 R8 2.05468 -0.00087 0.01236 -0.02132 -0.00897 2.04571 R9 2.90967 0.00718 0.06832 -0.07432 -0.00601 2.90366 R10 2.03619 0.00361 0.00536 0.00251 0.00787 2.04406 R11 2.05036 0.00210 0.01072 -0.00982 0.00090 2.05126 R12 2.90689 -0.01200 -0.00124 -0.03901 -0.04025 2.86663 R13 2.01613 0.00519 -0.00222 0.01803 0.01581 2.03194 R14 2.49807 -0.00314 -0.02378 0.02920 0.00542 2.50349 R15 2.02595 0.00072 0.00149 -0.00014 0.00135 2.02730 R16 2.02551 0.00148 0.00132 0.00235 0.00367 2.02918 A1 2.06174 0.00169 -0.01236 0.02746 0.01517 2.07691 A2 2.16706 0.00127 0.02744 -0.04052 -0.01229 2.15477 A3 2.05423 -0.00301 -0.01516 0.01268 -0.00390 2.05033 A4 1.80765 0.01924 0.07860 0.08865 0.16975 1.97740 A5 1.82190 0.01790 0.08625 0.06347 0.14161 1.96351 A6 1.79488 -0.00681 -0.04813 0.07043 -0.01786 1.77702 A7 1.77377 0.01949 0.06680 0.11987 0.17290 1.94667 A8 1.79769 0.02027 0.07705 0.09122 0.16810 1.96578 A9 1.85690 0.00466 -0.02001 0.03219 0.00481 1.86172 A10 1.94609 0.00391 0.01367 -0.00972 0.00912 1.95521 A11 2.04825 -0.02306 0.01496 -0.11634 -0.09759 1.95066 A12 1.91645 -0.00236 0.00235 -0.01370 -0.00446 1.91199 A13 1.87567 0.00211 -0.02270 0.02854 0.00228 1.87795 A14 1.81806 0.01508 0.01204 0.08176 0.08609 1.90414 A15 1.89991 0.00028 -0.01889 0.01480 -0.00280 1.89711 A16 1.87201 0.00766 0.00334 0.03420 0.03764 1.90964 A17 2.05882 -0.01505 0.05325 -0.13555 -0.08191 1.97691 A18 1.90805 -0.00447 -0.00118 -0.02340 -0.02562 1.88243 A19 1.84338 0.00796 -0.02526 0.07511 0.04947 1.89285 A20 1.87843 0.00363 -0.01276 0.03771 0.02417 1.90260 A21 2.09430 -0.00945 -0.00003 -0.04603 -0.04608 2.04823 A22 2.11780 0.00839 0.00885 0.02242 0.03126 2.14906 A23 2.07108 0.00106 -0.00882 0.02359 0.01476 2.08584 A24 2.10477 0.00253 0.00392 0.00833 0.01225 2.11702 A25 2.10463 0.00344 0.00387 0.01391 0.01778 2.12240 A26 2.07379 -0.00597 -0.00779 -0.02223 -0.03003 2.04375 A27 3.58142 0.03873 0.14540 0.20851 0.34265 3.92407 A28 3.75070 0.04866 0.19826 0.27275 0.46240 4.21309 D1 2.09111 -0.00317 -0.00575 -0.06635 -0.07483 2.01629 D2 -2.31877 0.00203 -0.01702 0.06167 0.05576 -2.26301 D3 -1.03115 -0.00039 0.00137 -0.04285 -0.04159 -1.07274 D4 0.84215 0.00480 -0.00990 0.08517 0.08900 0.93115 D5 1.93881 -0.00971 -0.03502 -0.06157 -0.11056 1.82825 D6 -0.02869 0.00311 0.00867 0.01915 0.03577 0.00708 D7 -1.91556 0.00755 0.04773 0.06510 0.10879 -1.80677 D8 -1.21910 -0.01105 -0.03940 -0.08252 -0.13464 -1.35374 D9 3.09659 0.00176 0.00429 -0.00180 0.01169 3.10828 D10 1.20972 0.00621 0.04335 0.04415 0.08471 1.29443 D11 -0.05107 0.00710 0.00515 0.08223 0.10012 0.04906 D12 -2.14025 0.00487 0.00674 0.08433 0.09732 -2.04294 D13 2.04853 -0.00141 -0.03015 0.06924 0.04862 2.09715 D14 -1.90602 0.00278 0.02528 -0.05447 -0.03053 -1.93655 D15 2.28798 0.00054 0.02686 -0.05237 -0.03334 2.25464 D16 0.19357 -0.00573 -0.01003 -0.06745 -0.08203 0.11154 D17 2.84370 0.00503 0.03380 0.01148 0.04706 2.89076 D18 -1.37684 0.00414 0.02398 0.01062 0.03601 -1.34083 D19 0.74538 0.00478 0.04402 -0.00521 0.04026 0.78564 D20 -1.34978 -0.00244 -0.00014 -0.00095 -0.00435 -1.35413 D21 0.71286 -0.00333 -0.00996 -0.00181 -0.01540 0.69746 D22 2.83508 -0.00268 0.01008 -0.01764 -0.01115 2.82394 D23 0.68305 0.00301 -0.00141 0.03502 0.03579 0.71883 D24 2.74569 0.00211 -0.01123 0.03416 0.02474 2.77043 D25 -1.41528 0.00276 0.00881 0.01833 0.02899 -1.38628 D26 -0.93582 -0.00248 -0.01543 -0.00382 -0.01973 -0.95555 D27 2.20824 -0.00200 -0.01449 0.00462 -0.01048 2.19776 D28 -3.06327 0.00072 -0.00718 0.00617 0.00018 -3.06308 D29 0.08080 0.00119 -0.00625 0.01461 0.00943 0.09023 D30 1.18311 0.00019 0.01427 -0.02199 -0.00825 1.17486 D31 -1.95601 0.00066 0.01520 -0.01356 0.00100 -1.95501 D32 3.14124 -0.00108 -0.00013 -0.01815 -0.01837 3.12287 D33 -0.00161 -0.00072 -0.00061 -0.01174 -0.01244 -0.01404 D34 0.00209 -0.00060 0.00079 -0.00973 -0.00885 -0.00676 D35 -3.14076 -0.00024 0.00031 -0.00332 -0.00291 3.13951 Item Value Threshold Converged? Maximum Force 0.048664 0.000450 NO RMS Force 0.010148 0.000300 NO Maximum Displacement 1.388850 0.001800 NO RMS Displacement 0.315458 0.001200 NO Predicted change in Energy=-4.159017D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.523328 3.193958 3.568491 2 1 0 1.766740 3.917228 3.338232 3 1 0 2.744788 2.982058 4.597207 4 6 0 3.335911 2.508386 2.540347 5 1 0 4.396688 2.750927 2.597083 6 1 0 3.347080 1.428135 2.670475 7 6 0 2.721257 2.942303 1.172688 8 1 0 3.531118 3.343402 0.582639 9 1 0 1.953363 3.695727 1.293486 10 6 0 2.135909 1.746241 0.406010 11 1 0 1.509213 2.119486 -0.392711 12 1 0 2.942799 1.175641 -0.043003 13 6 0 1.304456 0.824439 1.277864 14 1 0 1.769507 0.429168 2.163111 15 6 0 0.057055 0.484581 0.988801 16 1 0 -0.498557 -0.183541 1.617935 17 1 0 -0.440557 0.860802 0.114798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071710 0.000000 3 H 1.073407 1.848280 0.000000 4 C 1.478980 2.254718 2.191909 0.000000 5 H 2.156244 2.970889 2.604360 1.089629 0.000000 6 H 2.145491 3.023071 2.547495 1.088118 1.690220 7 C 2.417101 2.559524 3.424831 1.560954 2.207395 8 H 3.154882 3.321986 4.106780 2.137283 2.271172 9 H 2.398391 2.065158 3.471347 2.208140 2.926063 10 C 3.499608 3.667068 4.411814 2.564422 3.304741 11 H 4.227770 4.149473 5.212481 3.477197 4.204176 12 H 4.158418 4.509119 4.983362 2.933332 3.400789 13 C 3.513864 3.744885 4.212828 2.925124 3.874738 14 H 3.191771 3.680690 3.659678 2.630414 3.532843 15 C 4.480851 4.497323 5.146056 4.153791 5.153184 16 H 4.933959 4.990721 5.423685 4.774982 5.790790 17 H 5.114316 4.960285 5.893907 4.781164 5.756149 6 7 8 9 10 6 H 0.000000 7 C 2.219849 0.000000 8 H 2.839221 1.079310 0.000000 9 H 2.996752 1.082543 1.765997 0.000000 10 C 2.587649 1.536552 2.128081 2.149751 0.000000 11 H 3.638520 2.143957 2.556829 2.350545 1.081672 12 H 2.755024 2.155940 2.331680 3.019274 1.085481 13 C 2.544824 2.550243 3.433152 2.943742 1.516958 14 H 1.934965 2.864021 3.754188 3.385330 2.226283 15 C 3.813474 3.629351 4.517404 3.741694 2.500613 16 H 4.300496 4.509584 5.454305 4.600641 3.483279 17 H 4.604296 3.930502 4.707056 3.893194 2.739887 11 12 13 14 15 11 H 0.000000 12 H 1.751658 0.000000 13 C 2.123651 2.133588 0.000000 14 H 3.075249 2.607829 1.075256 0.000000 15 C 2.586553 3.141608 1.324790 2.077153 0.000000 16 H 3.657564 4.055739 2.093449 2.411792 1.072801 17 H 2.375596 3.401635 2.097406 3.044056 1.073798 16 17 16 H 0.000000 17 H 1.831240 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018262 -1.074041 -0.358686 2 1 0 -1.863182 -1.079346 -1.419103 3 1 0 -2.564681 -1.880946 0.091352 4 6 0 -1.574044 0.025660 0.524891 5 1 0 -2.398225 0.552033 1.005461 6 1 0 -1.007882 -0.332064 1.382501 7 6 0 -0.741442 0.978068 -0.389586 8 1 0 -1.168593 1.963275 -0.280861 9 1 0 -0.780322 0.679115 -1.429305 10 6 0 0.726859 1.056509 0.056429 11 1 0 1.306251 1.510353 -0.736254 12 1 0 0.804460 1.693425 0.931977 13 6 0 1.329253 -0.298512 0.376119 14 1 0 0.816981 -0.909092 1.097884 15 6 0 2.446763 -0.743347 -0.179186 16 1 0 2.855982 -1.700200 0.081339 17 1 0 2.984449 -0.162570 -0.904881 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9978623 2.0786070 1.7506936 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 227.9799286792 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 1.01D-02 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\react_gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999033 0.019885 0.005320 -0.038857 Ang= 5.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7653 S= 0.5076 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 and R2 ints in memory in canonical form, NReq=9439985. 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(UHF) = -232.231863122 A.U. after 28 cycles NFock= 28 Conv=0.48D-09 -V/T= 2.0012 = 0.0000 = 0.0000 = 0.5000 = 0.7684 S= 0.5092 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7684, after 0.7503 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006698508 -0.006265007 0.033992816 2 1 0.001893122 -0.001287751 -0.000560891 3 1 -0.004462771 0.003814225 0.004673613 4 6 -0.004671798 0.009209571 -0.015600072 5 1 -0.002584495 0.010045390 0.000325741 6 1 -0.006129161 0.003803451 -0.000078244 7 6 0.020688871 -0.017372347 -0.009549631 8 1 -0.002835187 0.007586970 -0.006083201 9 1 0.004227004 -0.001270945 0.002475207 10 6 -0.006425638 -0.006206974 0.000492844 11 1 0.000333210 -0.001417559 -0.003939200 12 1 0.001224046 -0.000609087 0.000506460 13 6 -0.013849132 -0.000717932 -0.007656170 14 1 -0.002303639 -0.000647131 -0.003252022 15 6 0.010709707 0.001763261 0.004593911 16 1 -0.001506280 0.000032667 -0.000388833 17 1 -0.001006367 -0.000460804 0.000047671 ------------------------------------------------------------------- Cartesian Forces: Max 0.033992816 RMS 0.008007455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036900488 RMS 0.008283669 Search for a local minimum. Step number 4 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.85D-02 DEPred=-4.16D-02 R= 4.44D-01 Trust test= 4.44D-01 RLast= 7.69D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00574 0.01239 0.01496 Eigenvalues --- 0.01594 0.02681 0.02681 0.02996 0.04036 Eigenvalues --- 0.04525 0.04607 0.05888 0.06443 0.08551 Eigenvalues --- 0.09142 0.09508 0.10214 0.12038 0.12912 Eigenvalues --- 0.14630 0.15862 0.15982 0.16000 0.16069 Eigenvalues --- 0.17287 0.21285 0.22172 0.24170 0.28246 Eigenvalues --- 0.30378 0.35131 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37320 0.37648 0.37996 0.46474 0.53951 RFO step: Lambda=-8.75221473D-03 EMin= 2.33674159D-03 Quartic linear search produced a step of -0.30617. Iteration 1 RMS(Cart)= 0.13323867 RMS(Int)= 0.00699083 Iteration 2 RMS(Cart)= 0.01254432 RMS(Int)= 0.00220432 Iteration 3 RMS(Cart)= 0.00010960 RMS(Int)= 0.00220347 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00220347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02524 -0.00209 0.00448 -0.00925 -0.00478 2.02046 R2 2.02845 0.00281 -0.00194 0.00781 0.00587 2.03432 R3 2.79487 0.02311 0.00528 0.03883 0.04460 2.83946 R4 2.05910 -0.00026 0.00604 -0.00581 0.00023 2.05933 R5 2.05624 -0.00385 -0.00225 -0.00134 -0.00359 2.05265 R6 2.94978 0.01033 0.02531 -0.01083 0.01401 2.96379 R7 2.03960 0.00402 -0.00221 0.01121 0.00899 2.04859 R8 2.04571 -0.00361 0.00275 -0.00833 -0.00558 2.04013 R9 2.90366 0.01611 0.00184 0.03587 0.03771 2.94137 R10 2.04406 0.00223 -0.00241 0.00854 0.00613 2.05020 R11 2.05126 0.00102 -0.00028 0.00414 0.00386 2.05512 R12 2.86663 0.00055 0.01232 -0.01870 -0.00637 2.86026 R13 2.03194 -0.00344 -0.00484 0.00066 -0.00418 2.02776 R14 2.50349 -0.00899 -0.00166 -0.01343 -0.01509 2.48840 R15 2.02730 0.00053 -0.00041 0.00184 0.00143 2.02873 R16 2.02918 0.00027 -0.00112 0.00238 0.00126 2.03044 A1 2.07691 -0.00399 -0.00464 -0.01011 -0.01521 2.06170 A2 2.15477 -0.00655 0.00376 -0.02824 -0.02519 2.12959 A3 2.05033 0.01051 0.00119 0.03803 0.04070 2.09103 A4 1.97740 -0.01504 -0.05197 -0.00110 -0.05488 1.92252 A5 1.96351 -0.01553 -0.04336 -0.02490 -0.06479 1.89873 A6 1.77702 0.01128 0.00547 0.02616 0.03921 1.81623 A7 1.94667 -0.01086 -0.05294 0.02823 -0.01812 1.92855 A8 1.96578 -0.01634 -0.05147 -0.00551 -0.05641 1.90937 A9 1.86172 -0.00162 -0.00147 0.02094 0.02061 1.88233 A10 1.95521 -0.00878 -0.00279 -0.03854 -0.04374 1.91147 A11 1.95066 0.02096 0.02988 0.03375 0.06147 2.01213 A12 1.91199 -0.00179 0.00136 -0.05112 -0.05275 1.85924 A13 1.87795 -0.00372 -0.00070 0.00852 0.00756 1.88550 A14 1.90414 -0.00510 -0.02636 0.02573 0.00273 1.90687 A15 1.89711 -0.00191 0.00086 -0.01591 -0.01503 1.88208 A16 1.90964 -0.00381 -0.01152 0.01857 0.00619 1.91583 A17 1.97691 0.01205 0.02508 0.00545 0.03005 2.00696 A18 1.88243 0.00075 0.00784 -0.02625 -0.01815 1.86428 A19 1.89285 -0.00650 -0.01515 -0.00715 -0.02184 1.87101 A20 1.90260 -0.00104 -0.00740 0.02309 0.01495 1.91755 A21 2.04823 0.00027 0.01411 -0.02304 -0.00898 2.03925 A22 2.14906 0.00258 -0.00957 0.02537 0.01575 2.16481 A23 2.08584 -0.00286 -0.00452 -0.00255 -0.00711 2.07872 A24 2.11702 0.00120 -0.00375 0.01228 0.00854 2.12555 A25 2.12240 0.00049 -0.00544 0.01239 0.00695 2.12935 A26 2.04375 -0.00169 0.00919 -0.02468 -0.01548 2.02827 A27 3.92407 -0.02590 -0.10491 0.02713 -0.07300 3.85107 A28 4.21309 -0.03690 -0.14157 0.00808 -0.13256 4.08053 D1 2.01629 0.00026 0.02291 -0.04009 -0.01857 1.99772 D2 -2.26301 -0.00561 -0.01707 -0.02414 -0.04206 -2.30507 D3 -1.07274 0.00111 0.01273 -0.03278 -0.02547 -1.09821 D4 0.93115 -0.00475 -0.02725 -0.01683 -0.04895 0.88219 D5 1.82825 0.00500 0.03385 0.01260 0.05205 1.88030 D6 0.00708 -0.00006 -0.01095 0.10976 0.09520 0.10229 D7 -1.80677 0.00103 -0.03331 0.10144 0.06878 -1.73799 D8 -1.35374 0.00355 0.04122 -0.05923 -0.01149 -1.36523 D9 3.10828 -0.00151 -0.00358 0.03793 0.03166 3.13994 D10 1.29443 -0.00042 -0.02594 0.02961 0.00524 1.29967 D11 0.04906 -0.00562 -0.03065 0.09389 0.05839 0.10744 D12 -2.04294 0.00268 -0.02980 0.16533 0.13373 -1.90921 D13 2.09715 0.00032 -0.01489 0.13517 0.11835 2.21550 D14 -1.93655 -0.00280 0.00935 0.04692 0.05441 -1.88214 D15 2.25464 0.00550 0.01021 0.11836 0.12975 2.38439 D16 0.11154 0.00314 0.02512 0.08820 0.11437 0.22591 D17 2.89076 0.00030 -0.01441 0.09398 0.07841 2.96917 D18 -1.34083 -0.00206 -0.01102 0.06380 0.05161 -1.28922 D19 0.78564 0.00206 -0.01233 0.11064 0.09753 0.88317 D20 -1.35413 0.00775 0.00133 0.14333 0.14644 -1.20769 D21 0.69746 0.00540 0.00471 0.11315 0.11964 0.81710 D22 2.82394 0.00951 0.00341 0.15999 0.16556 2.98950 D23 0.71883 0.00069 -0.01096 0.10137 0.08942 0.80826 D24 2.77043 -0.00167 -0.00757 0.07120 0.06263 2.83306 D25 -1.38628 0.00245 -0.00888 0.11804 0.10855 -1.27774 D26 -0.95555 -0.00128 0.00604 -0.08332 -0.07740 -1.03295 D27 2.19776 -0.00109 0.00321 -0.06160 -0.05848 2.13928 D28 -3.06308 -0.00208 -0.00006 -0.06171 -0.06199 -3.12507 D29 0.09023 -0.00189 -0.00289 -0.03999 -0.04307 0.04716 D30 1.17486 0.00123 0.00253 -0.03914 -0.03632 1.13854 D31 -1.95501 0.00142 -0.00031 -0.01742 -0.01740 -1.97241 D32 3.12287 0.00019 0.00562 -0.02188 -0.01623 3.10664 D33 -0.01404 -0.00009 0.00381 -0.02034 -0.01651 -0.03055 D34 -0.00676 0.00037 0.00271 0.00041 0.00310 -0.00366 D35 3.13951 0.00008 0.00089 0.00196 0.00282 -3.14085 Item Value Threshold Converged? Maximum Force 0.036900 0.000450 NO RMS Force 0.008284 0.000300 NO Maximum Displacement 0.551503 0.001800 NO RMS Displacement 0.134237 0.001200 NO Predicted change in Energy=-1.227478D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.572979 3.162656 3.686731 2 1 0 1.729690 3.803406 3.540270 3 1 0 2.863525 2.929055 4.696631 4 6 0 3.382935 2.636305 2.535788 5 1 0 4.393437 3.042770 2.570880 6 1 0 3.523758 1.567283 2.667038 7 6 0 2.730105 2.907729 1.135817 8 1 0 3.487765 3.343941 0.494820 9 1 0 1.951228 3.648218 1.238483 10 6 0 2.154224 1.653370 0.416336 11 1 0 1.584068 1.994703 -0.441255 12 1 0 2.968482 1.044355 0.030598 13 6 0 1.229086 0.801527 1.258608 14 1 0 1.636277 0.393199 2.163534 15 6 0 -0.012770 0.514057 0.928260 16 1 0 -0.627726 -0.120388 1.538041 17 1 0 -0.466965 0.896757 0.032873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069181 0.000000 3 H 1.076514 1.840446 0.000000 4 C 1.502580 2.259276 2.241592 0.000000 5 H 2.138590 2.934933 2.621523 1.089752 0.000000 6 H 2.118719 2.996908 2.531715 1.086216 1.715416 7 C 2.568432 2.753990 3.563377 1.568368 2.200981 8 H 3.325357 3.546364 4.268140 2.162704 2.284944 9 H 2.572211 2.317625 3.648050 2.180999 2.847146 10 C 3.626126 3.815998 4.522323 2.639691 3.403905 11 H 4.402537 4.375517 5.376606 3.536998 4.250171 12 H 4.243929 4.633008 5.033386 2.997007 3.532307 13 C 3.643729 3.803664 4.360936 3.104298 4.093696 14 H 3.296579 3.678809 3.788572 2.867213 3.845529 15 C 4.616312 4.547370 5.320329 4.314962 5.339218 16 H 5.063572 4.996247 5.609333 4.967923 6.023654 17 H 5.265571 5.057246 6.080546 4.910432 5.888155 6 7 8 9 10 6 H 0.000000 7 C 2.184335 0.000000 8 H 2.806482 1.084069 0.000000 9 H 2.973872 1.079590 1.733946 0.000000 10 C 2.636038 1.556505 2.154651 2.167153 0.000000 11 H 3.688708 2.152713 2.514108 2.385464 1.084918 12 H 2.744558 2.179563 2.402759 3.045307 1.087525 13 C 2.799210 2.589252 3.485523 2.936928 1.513585 14 H 2.279161 2.928400 3.862576 3.398539 2.215627 15 C 4.079174 3.646383 4.522152 3.711670 2.501192 16 H 4.621438 4.539417 5.479703 4.576367 3.484779 17 H 4.828489 3.934686 4.673542 3.856383 2.755021 11 12 13 14 15 11 H 0.000000 12 H 1.744250 0.000000 13 C 2.106945 2.143006 0.000000 14 H 3.058181 2.597728 1.073047 0.000000 15 C 2.572504 3.158303 1.316805 2.063944 0.000000 16 H 3.644620 4.069609 2.091832 2.404313 1.073557 17 H 2.374242 3.438617 2.094776 3.035938 1.074463 16 17 16 H 0.000000 17 H 1.823721 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.105105 -1.136425 -0.279310 2 1 0 -1.876081 -1.316414 -1.308047 3 1 0 -2.690261 -1.871313 0.246443 4 6 0 -1.684968 0.124549 0.421528 5 1 0 -2.561638 0.706642 0.704685 6 1 0 -1.225421 -0.138761 1.369869 7 6 0 -0.689297 1.002316 -0.413901 8 1 0 -1.065184 2.019126 -0.417360 9 1 0 -0.690922 0.670800 -1.441329 10 6 0 0.774774 1.031670 0.113682 11 1 0 1.388738 1.518297 -0.636843 12 1 0 0.830276 1.643873 1.010809 13 6 0 1.385993 -0.327235 0.379631 14 1 0 0.885870 -0.951910 1.094535 15 6 0 2.494816 -0.759672 -0.183825 16 1 0 2.913734 -1.718804 0.055127 17 1 0 3.033614 -0.172752 -0.904723 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9202057 1.9659815 1.6418947 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 224.6377162950 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 1.01D-02 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\react_gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 0.016000 0.005200 0.007158 Ang= 2.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7687 S= 0.5093 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 and R2 ints in memory in canonical form, NReq=9439760. 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(UHF) = -232.242141690 A.U. after 20 cycles NFock= 20 Conv=0.48D-08 -V/T= 2.0018 = 0.0000 = 0.0000 = 0.5000 = 0.7646 S= 0.5073 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7646, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001873856 -0.002148250 0.005681832 2 1 -0.001809816 0.001653269 -0.001648977 3 1 -0.000482304 0.000624724 -0.001284911 4 6 -0.001808365 -0.005574257 -0.005557337 5 1 -0.002523420 0.003932961 -0.001644085 6 1 -0.000155265 -0.001378781 -0.000554485 7 6 0.008442415 -0.002259350 0.003599597 8 1 -0.001225996 -0.000402349 -0.002570110 9 1 -0.003163897 0.000167521 0.001464495 10 6 -0.004289706 0.003082915 -0.000079351 11 1 0.002464771 0.000649223 -0.002231206 12 1 0.000776564 0.000016779 0.003661030 13 6 0.001105120 0.000961520 -0.000579539 14 1 0.001041255 -0.000145091 0.001208829 15 6 -0.000197244 0.000369570 0.000524922 16 1 -0.000154933 0.000611974 0.000370486 17 1 0.000106964 -0.000162378 -0.000361190 ------------------------------------------------------------------- Cartesian Forces: Max 0.008442415 RMS 0.002476540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006105892 RMS 0.001775046 Search for a local minimum. Step number 5 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.03D-02 DEPred=-1.23D-02 R= 8.37D-01 TightC=F SS= 1.41D+00 RLast= 5.17D-01 DXNew= 8.4853D-01 1.5507D+00 Trust test= 8.37D-01 RLast= 5.17D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00238 0.00651 0.01243 0.01368 Eigenvalues --- 0.01601 0.02681 0.02682 0.02758 0.04128 Eigenvalues --- 0.04353 0.04666 0.05864 0.06498 0.08974 Eigenvalues --- 0.09812 0.10158 0.10992 0.12426 0.13111 Eigenvalues --- 0.14925 0.15857 0.15953 0.16000 0.16066 Eigenvalues --- 0.17279 0.21519 0.21934 0.25883 0.28175 Eigenvalues --- 0.31066 0.36202 0.37190 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37357 0.37676 0.42954 0.45851 0.54025 RFO step: Lambda=-3.55851309D-03 EMin= 2.29578117D-03 Quartic linear search produced a step of 0.06897. Iteration 1 RMS(Cart)= 0.13494351 RMS(Int)= 0.00671826 Iteration 2 RMS(Cart)= 0.00926793 RMS(Int)= 0.00091428 Iteration 3 RMS(Cart)= 0.00003064 RMS(Int)= 0.00091381 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00091381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02046 0.00264 -0.00033 0.00715 0.00682 2.02727 R2 2.03432 -0.00147 0.00040 -0.00393 -0.00352 2.03080 R3 2.83946 0.00247 0.00308 0.00267 0.00648 2.84594 R4 2.05933 -0.00093 0.00002 -0.00279 -0.00278 2.05656 R5 2.05265 0.00127 -0.00025 0.00286 0.00261 2.05526 R6 2.96379 -0.00611 0.00097 -0.01977 -0.01951 2.94428 R7 2.04859 0.00050 0.00062 0.00157 0.00219 2.05078 R8 2.04013 0.00254 -0.00038 0.00647 0.00609 2.04622 R9 2.94137 -0.00582 0.00260 -0.01588 -0.01328 2.92809 R10 2.05020 0.00067 0.00042 0.00180 0.00222 2.05242 R11 2.05512 -0.00073 0.00027 -0.00218 -0.00191 2.05321 R12 2.86026 -0.00144 -0.00044 -0.00449 -0.00493 2.85534 R13 2.02776 0.00147 -0.00029 0.00342 0.00313 2.03089 R14 2.48840 -0.00008 -0.00104 -0.00019 -0.00123 2.48717 R15 2.02873 -0.00006 0.00010 -0.00018 -0.00008 2.02865 R16 2.03044 0.00020 0.00009 0.00046 0.00055 2.03099 A1 2.06170 0.00061 -0.00105 0.00254 0.00143 2.06313 A2 2.12959 -0.00202 -0.00174 -0.01425 -0.01609 2.11350 A3 2.09103 0.00143 0.00281 0.01189 0.01486 2.10589 A4 1.92252 0.00068 -0.00379 -0.00308 -0.00695 1.91557 A5 1.89873 -0.00075 -0.00447 0.00214 -0.00077 1.89795 A6 1.81623 0.00159 0.00270 0.02460 0.02678 1.84301 A7 1.92855 -0.00244 -0.00125 -0.01730 -0.01757 1.91098 A8 1.90937 -0.00024 -0.00389 -0.00438 -0.00769 1.90168 A9 1.88233 0.00277 0.00142 0.02786 0.02986 1.91219 A10 1.91147 0.00180 -0.00302 0.00363 -0.00134 1.91013 A11 2.01213 -0.00434 0.00424 -0.01919 -0.01372 1.99841 A12 1.85924 -0.00008 -0.00364 0.00623 0.00110 1.86034 A13 1.88550 0.00074 0.00052 0.00435 0.00537 1.89087 A14 1.90687 -0.00057 0.00019 -0.02021 -0.02009 1.88678 A15 1.88208 0.00122 -0.00104 0.01045 0.00964 1.89172 A16 1.91583 0.00020 0.00043 -0.01527 -0.01515 1.90069 A17 2.00696 -0.00568 0.00207 -0.02618 -0.02429 1.98267 A18 1.86428 -0.00029 -0.00125 0.00794 0.00666 1.87094 A19 1.87101 0.00314 -0.00151 0.02634 0.02492 1.89593 A20 1.91755 0.00181 0.00103 0.00049 0.00094 1.91849 A21 2.03925 -0.00083 -0.00062 -0.00377 -0.00465 2.03460 A22 2.16481 0.00044 0.00109 0.00232 0.00315 2.16796 A23 2.07872 0.00040 -0.00049 0.00259 0.00184 2.08056 A24 2.12555 -0.00001 0.00059 0.00011 0.00068 2.12624 A25 2.12935 -0.00009 0.00048 -0.00069 -0.00023 2.12912 A26 2.02827 0.00010 -0.00107 0.00062 -0.00047 2.02781 A27 3.85107 -0.00176 -0.00504 -0.02037 -0.02452 3.82655 A28 4.08053 -0.00028 -0.00914 0.01441 0.00732 4.08785 D1 1.99772 -0.00097 -0.00128 -0.04485 -0.04658 1.95114 D2 -2.30507 0.00087 -0.00290 -0.01604 -0.01883 -2.32389 D3 -1.09821 -0.00149 -0.00176 -0.04967 -0.05217 -1.15038 D4 0.88219 0.00034 -0.00338 -0.02085 -0.02442 0.85777 D5 1.88030 0.00047 0.00359 0.11397 0.12089 2.00119 D6 0.10229 -0.00017 0.00657 0.09971 0.10513 0.20742 D7 -1.73799 -0.00051 0.00474 0.10783 0.11080 -1.62718 D8 -1.36523 0.00081 -0.00079 0.08207 0.08463 -1.28060 D9 3.13994 0.00017 0.00218 0.06781 0.06887 -3.07437 D10 1.29967 -0.00017 0.00036 0.07593 0.07455 1.37421 D11 0.10744 0.00202 0.00403 0.16588 0.16823 0.27567 D12 -1.90921 -0.00035 0.00922 0.14135 0.15096 -1.75825 D13 2.21550 0.00218 0.00816 0.17954 0.18825 2.40375 D14 -1.88214 0.00159 0.00375 0.14834 0.15010 -1.73205 D15 2.38439 -0.00078 0.00895 0.12381 0.13282 2.51722 D16 0.22591 0.00175 0.00789 0.16200 0.17012 0.39603 D17 2.96917 0.00057 0.00541 0.06469 0.06915 3.03832 D18 -1.28922 0.00100 0.00356 0.07181 0.07425 -1.21497 D19 0.88317 -0.00071 0.00673 0.04027 0.04618 0.92935 D20 -1.20769 0.00182 0.01010 0.09115 0.10250 -1.10520 D21 0.81710 0.00226 0.00825 0.09826 0.10760 0.92470 D22 2.98950 0.00055 0.01142 0.06672 0.07953 3.06903 D23 0.80826 0.00183 0.00617 0.09023 0.09612 0.90438 D24 2.83306 0.00227 0.00432 0.09734 0.10122 2.93428 D25 -1.27774 0.00056 0.00749 0.06580 0.07315 -1.20458 D26 -1.03295 0.00112 -0.00534 -0.00140 -0.00685 -1.03980 D27 2.13928 0.00041 -0.00403 -0.04548 -0.04956 2.08972 D28 -3.12507 0.00087 -0.00428 -0.01713 -0.02132 3.13679 D29 0.04716 0.00016 -0.00297 -0.06121 -0.06404 -0.01688 D30 1.13854 -0.00145 -0.00251 -0.04127 -0.04383 1.09471 D31 -1.97241 -0.00216 -0.00120 -0.08535 -0.08655 -2.05896 D32 3.10664 0.00098 -0.00112 0.04431 0.04323 -3.13331 D33 -0.03055 0.00065 -0.00114 0.03257 0.03148 0.00093 D34 -0.00366 0.00027 0.00021 -0.00060 -0.00043 -0.00409 D35 -3.14085 -0.00005 0.00019 -0.01234 -0.01219 3.13015 Item Value Threshold Converged? Maximum Force 0.006106 0.000450 NO RMS Force 0.001775 0.000300 NO Maximum Displacement 0.512017 0.001800 NO RMS Displacement 0.134431 0.001200 NO Predicted change in Energy=-2.093904D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.504637 3.001750 3.651834 2 1 0 1.584276 3.532458 3.502981 3 1 0 2.785875 2.744473 4.656617 4 6 0 3.406785 2.668950 2.492768 5 1 0 4.327605 3.244306 2.566356 6 1 0 3.706359 1.626367 2.571174 7 6 0 2.756379 2.905110 1.096808 8 1 0 3.485387 3.349308 0.426769 9 1 0 1.948263 3.619521 1.191918 10 6 0 2.192802 1.627108 0.426006 11 1 0 1.673875 1.917586 -0.482803 12 1 0 3.021689 0.988849 0.132612 13 6 0 1.234572 0.855758 1.303429 14 1 0 1.621102 0.500515 2.241183 15 6 0 -0.021365 0.613486 0.993291 16 1 0 -0.671282 0.066802 1.649934 17 1 0 -0.456859 0.956595 0.072576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072787 0.000000 3 H 1.074651 1.842725 0.000000 4 C 1.506009 2.255597 2.252438 0.000000 5 H 2.135488 2.913101 2.644987 1.088283 0.000000 6 H 2.122178 3.000781 2.539001 1.087599 1.733118 7 C 2.569216 2.749011 3.563553 1.558045 2.177929 8 H 3.388762 3.620891 4.329752 2.176560 2.301779 9 H 2.596609 2.341171 3.670346 2.173265 2.773289 10 C 3.520347 3.669937 4.415688 2.613559 3.428383 11 H 4.354400 4.301432 5.322962 3.524422 4.254391 12 H 4.087057 4.460436 4.858441 2.922563 3.565895 13 C 3.425398 3.482104 4.149416 3.069316 4.106946 14 H 3.004454 3.284230 3.496622 2.820295 3.867723 15 C 4.376338 4.170974 5.083469 4.269142 5.320647 16 H 4.765289 4.531236 5.306788 4.910415 5.993766 17 H 5.075845 4.750682 5.892814 4.870034 5.860346 6 7 8 9 10 6 H 0.000000 7 C 2.170577 0.000000 8 H 2.759679 1.085226 0.000000 9 H 2.994314 1.082811 1.738165 0.000000 10 C 2.625376 1.549479 2.153312 2.148518 0.000000 11 H 3.680024 2.154575 2.481678 2.403449 1.086093 12 H 2.611856 2.161509 2.423491 3.032294 1.086512 13 C 2.882837 2.560944 3.471670 2.856603 1.510978 14 H 2.392641 2.894914 3.857885 3.306991 2.211542 15 C 4.172717 3.602515 4.483634 3.599324 2.500355 16 H 4.737580 4.484507 5.435888 4.437748 3.483609 17 H 4.901426 3.894953 4.625131 3.758818 2.755940 11 12 13 14 15 11 H 0.000000 12 H 1.748682 0.000000 13 C 2.123933 2.140634 0.000000 14 H 3.070989 2.578020 1.074703 0.000000 15 C 2.598724 3.184626 1.316152 2.065840 0.000000 16 H 3.670658 4.097618 2.091601 2.406805 1.073516 17 H 2.402494 3.479216 2.094303 3.037892 1.074754 16 17 16 H 0.000000 17 H 1.823669 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.912064 -1.233064 -0.234780 2 1 0 -1.537171 -1.480009 -1.209124 3 1 0 -2.469894 -1.980376 0.299284 4 6 0 -1.709045 0.139014 0.351948 5 1 0 -2.664948 0.654593 0.421136 6 1 0 -1.359250 0.032852 1.376274 7 6 0 -0.698171 1.022054 -0.439176 8 1 0 -1.071633 2.039388 -0.496403 9 1 0 -0.625065 0.661804 -1.457682 10 6 0 0.729503 1.059899 0.161824 11 1 0 1.372761 1.611352 -0.517673 12 1 0 0.702937 1.611312 1.097637 13 6 0 1.327136 -0.309336 0.387847 14 1 0 0.790797 -0.964760 1.049471 15 6 0 2.435583 -0.735839 -0.179337 16 1 0 2.822251 -1.720527 0.003182 17 1 0 3.001563 -0.121990 -0.856058 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6878072 2.1142277 1.7116554 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 226.3968165348 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 1.01D-02 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\react_gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 0.007109 0.009041 -0.012546 Ang= 1.95 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7648 S= 0.5074 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 and R2 ints in memory in canonical form, NReq=9440018. 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(UHF) = -232.244916386 A.U. after 20 cycles NFock= 20 Conv=0.88D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7667 S= 0.5083 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7667, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002266768 -0.000071494 0.000752098 2 1 0.000002580 0.000351685 -0.000323586 3 1 0.000695327 -0.000009115 -0.000693090 4 6 0.000449874 -0.004091576 -0.003200099 5 1 -0.000864763 0.001481859 -0.000001101 6 1 0.002242115 0.000136093 -0.000508262 7 6 -0.000949335 0.002253234 0.001797782 8 1 0.000247457 -0.001509241 0.000123209 9 1 -0.000470308 0.001220253 0.001304455 10 6 -0.000740652 0.000048636 -0.000710982 11 1 0.001458309 -0.000531819 -0.000297809 12 1 0.000431558 -0.000929530 0.001683645 13 6 0.000079030 0.001999741 0.000467679 14 1 0.000844656 -0.000283718 -0.000245967 15 6 -0.001488662 0.000392170 0.000109517 16 1 0.000123350 -0.000225091 -0.000063724 17 1 0.000206230 -0.000232087 -0.000193766 ------------------------------------------------------------------- Cartesian Forces: Max 0.004091576 RMS 0.001191580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003173811 RMS 0.000892121 Search for a local minimum. Step number 6 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -2.77D-03 DEPred=-2.09D-03 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 5.55D-01 DXNew= 1.4270D+00 1.6655D+00 Trust test= 1.33D+00 RLast= 5.55D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00118 0.00238 0.00608 0.01015 0.01326 Eigenvalues --- 0.01599 0.02677 0.02702 0.02985 0.04228 Eigenvalues --- 0.04508 0.04985 0.05890 0.06424 0.08973 Eigenvalues --- 0.09770 0.10264 0.10994 0.12529 0.12970 Eigenvalues --- 0.14961 0.15866 0.15939 0.15997 0.16061 Eigenvalues --- 0.18313 0.21659 0.22761 0.26490 0.28159 Eigenvalues --- 0.30513 0.36073 0.37193 0.37226 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37342 Eigenvalues --- 0.37555 0.37736 0.41529 0.46108 0.54054 RFO step: Lambda=-1.70032471D-03 EMin= 1.18338543D-03 Quartic linear search produced a step of 0.91630. Iteration 1 RMS(Cart)= 0.17069219 RMS(Int)= 0.03053205 Iteration 2 RMS(Cart)= 0.05419364 RMS(Int)= 0.00467039 Iteration 3 RMS(Cart)= 0.00225170 RMS(Int)= 0.00442667 Iteration 4 RMS(Cart)= 0.00003135 RMS(Int)= 0.00442665 Iteration 5 RMS(Cart)= 0.00000072 RMS(Int)= 0.00442665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02727 0.00022 0.00625 -0.00217 0.00407 2.03135 R2 2.03080 -0.00046 -0.00323 -0.00005 -0.00328 2.02752 R3 2.84594 0.00085 0.00594 0.00356 0.01222 2.85817 R4 2.05656 0.00005 -0.00254 0.00006 -0.00248 2.05408 R5 2.05526 0.00045 0.00239 0.00065 0.00304 2.05831 R6 2.94428 -0.00317 -0.01787 -0.01253 -0.03308 2.91120 R7 2.05078 -0.00053 0.00200 -0.00163 0.00037 2.05115 R8 2.04622 0.00127 0.00558 0.00251 0.00809 2.05430 R9 2.92809 -0.00085 -0.01217 0.00362 -0.00855 2.91954 R10 2.05242 -0.00059 0.00203 -0.00230 -0.00027 2.05215 R11 2.05321 0.00042 -0.00175 0.00266 0.00091 2.05412 R12 2.85534 -0.00065 -0.00451 -0.00393 -0.00844 2.84690 R13 2.03089 0.00018 0.00287 -0.00019 0.00268 2.03357 R14 2.48717 0.00115 -0.00113 0.00263 0.00150 2.48867 R15 2.02865 0.00000 -0.00007 0.00021 0.00014 2.02879 R16 2.03099 0.00001 0.00050 0.00011 0.00061 2.03160 A1 2.06313 0.00072 0.00131 0.00466 0.00564 2.06877 A2 2.11350 0.00000 -0.01474 -0.00064 -0.01597 2.09753 A3 2.10589 -0.00073 0.01362 -0.00433 0.01022 2.11611 A4 1.91557 0.00096 -0.00637 0.00805 -0.00165 1.91392 A5 1.89795 0.00072 -0.00071 0.00794 0.01637 1.91433 A6 1.84301 -0.00038 0.02454 -0.01351 0.00881 1.85182 A7 1.91098 0.00015 -0.01610 0.01293 0.00014 1.91113 A8 1.90168 0.00069 -0.00705 -0.00218 -0.00671 1.89497 A9 1.91219 0.00007 0.02736 -0.01569 0.01353 1.92572 A10 1.91013 0.00101 -0.00123 0.00832 -0.00182 1.90831 A11 1.99841 -0.00271 -0.01257 -0.01809 -0.02473 1.97368 A12 1.86034 0.00008 0.00101 0.00574 -0.00135 1.85899 A13 1.89087 0.00110 0.00492 0.00139 0.01091 1.90178 A14 1.88678 0.00062 -0.01841 0.02029 0.00476 1.89155 A15 1.89172 0.00087 0.00884 0.00553 0.01479 1.90651 A16 1.90069 0.00058 -0.01388 0.00671 -0.00770 1.89299 A17 1.98267 -0.00250 -0.02226 -0.01109 -0.03362 1.94904 A18 1.87094 -0.00020 0.00610 0.00021 0.00624 1.87718 A19 1.89593 0.00083 0.02284 -0.00180 0.02124 1.91717 A20 1.91849 0.00053 0.00086 0.00104 0.00088 1.91937 A21 2.03460 -0.00093 -0.00426 -0.00883 -0.01335 2.02125 A22 2.16796 0.00045 0.00288 0.00500 0.00763 2.17558 A23 2.08056 0.00047 0.00169 0.00436 0.00578 2.08635 A24 2.12624 -0.00001 0.00062 0.00103 0.00156 2.12780 A25 2.12912 -0.00013 -0.00021 -0.00007 -0.00037 2.12875 A26 2.02781 0.00014 -0.00043 -0.00076 -0.00127 2.02654 A27 3.82655 0.00112 -0.02247 0.02099 -0.00151 3.82504 A28 4.08785 0.00179 0.00671 0.00249 0.02030 4.10815 D1 1.95114 -0.00065 -0.04268 -0.04263 -0.08646 1.86468 D2 -2.32389 -0.00019 -0.01725 -0.04997 -0.06758 -2.39147 D3 -1.15038 -0.00053 -0.04781 -0.03357 -0.08359 -1.23398 D4 0.85777 -0.00007 -0.02238 -0.04092 -0.06471 0.79306 D5 2.00119 0.00037 0.11077 0.14226 0.26839 2.26958 D6 0.20742 0.00042 0.09633 0.10548 0.19402 0.40144 D7 -1.62718 -0.00037 0.10153 0.06234 0.15808 -1.46910 D8 -1.28060 0.00041 0.07755 0.09996 0.19293 -1.08767 D9 -3.07437 0.00047 0.06311 0.06318 0.11857 -2.95581 D10 1.37421 -0.00033 0.06831 0.02004 0.08263 1.45684 D11 0.27567 0.00150 0.15415 0.15660 0.29967 0.57534 D12 -1.75825 0.00077 0.13832 0.15389 0.29457 -1.46368 D13 2.40375 0.00108 0.17249 0.13381 0.30654 2.71028 D14 -1.73205 0.00149 0.13753 0.16687 0.29280 -1.43925 D15 2.51722 0.00076 0.12171 0.16416 0.28770 2.80492 D16 0.39603 0.00107 0.15588 0.14408 0.29967 0.69570 D17 3.03832 0.00096 0.06336 0.06567 0.12441 -3.12046 D18 -1.21497 0.00152 0.06804 0.07256 0.13571 -1.07925 D19 0.92935 0.00091 0.04232 0.07123 0.10919 1.03855 D20 -1.10520 0.00003 0.09392 0.03401 0.13299 -0.97220 D21 0.92470 0.00059 0.09859 0.04091 0.14430 1.06900 D22 3.06903 -0.00002 0.07287 0.03958 0.11778 -3.09638 D23 0.90438 0.00102 0.08808 0.05201 0.13964 1.04402 D24 2.93428 0.00157 0.09275 0.05890 0.15095 3.08523 D25 -1.20458 0.00097 0.06703 0.05757 0.12443 -1.08016 D26 -1.03980 -0.00003 -0.00628 -0.04164 -0.04808 -1.08789 D27 2.08972 0.00019 -0.04542 0.01061 -0.03497 2.05474 D28 3.13679 -0.00010 -0.01954 -0.04016 -0.05950 3.07729 D29 -0.01688 0.00012 -0.05868 0.01209 -0.04639 -0.06327 D30 1.09471 -0.00064 -0.04016 -0.03996 -0.08015 1.01456 D31 -2.05896 -0.00042 -0.07930 0.01229 -0.06704 -2.12600 D32 -3.13331 -0.00033 0.03961 -0.04800 -0.00838 3.14149 D33 0.00093 0.00018 0.02884 -0.01458 0.01426 0.01519 D34 -0.00409 -0.00011 -0.00039 0.00545 0.00506 0.00097 D35 3.13015 0.00040 -0.01117 0.03887 0.02770 -3.12534 Item Value Threshold Converged? Maximum Force 0.003174 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.850908 0.001800 NO RMS Displacement 0.215377 0.001200 NO Predicted change in Energy=-2.976975D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.448382 2.738569 3.568652 2 1 0 1.442368 3.082177 3.409375 3 1 0 2.733649 2.427833 4.555168 4 6 0 3.444906 2.750177 2.430939 5 1 0 4.164469 3.550516 2.583228 6 1 0 4.017886 1.823867 2.435657 7 6 0 2.782383 2.910319 1.049388 8 1 0 3.486281 3.334586 0.340397 9 1 0 1.957711 3.614558 1.125083 10 6 0 2.237192 1.581058 0.481303 11 1 0 1.804968 1.761253 -0.498493 12 1 0 3.070221 0.895025 0.351021 13 6 0 1.204198 0.969205 1.391325 14 1 0 1.548903 0.693231 2.372677 15 6 0 -0.053697 0.759894 1.062332 16 1 0 -0.753742 0.319794 1.747057 17 1 0 -0.435982 1.006877 0.088345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074942 0.000000 3 H 1.072916 1.846189 0.000000 4 C 1.512476 2.253380 2.263215 0.000000 5 H 2.138988 2.883001 2.682575 1.086970 0.000000 6 H 2.140957 3.027336 2.550758 1.089210 1.739132 7 C 2.547105 2.719323 3.539162 1.540541 2.161638 8 H 3.442978 3.695932 4.376408 2.171085 2.353052 9 H 2.641807 2.401458 3.711588 2.159668 2.645765 10 C 3.303960 3.385071 4.190450 2.574197 3.465724 11 H 4.232114 4.140984 5.181339 3.499848 4.273840 12 H 3.760118 4.097202 4.487498 2.812124 3.637549 13 C 3.069104 2.931536 3.804829 3.045232 4.104510 14 H 2.534329 2.606368 3.029148 2.798080 3.879380 15 C 4.056746 3.624888 4.769824 4.251416 5.281441 16 H 4.407072 3.900892 4.948861 4.899297 5.943530 17 H 4.840542 4.343306 5.658462 4.856762 5.818822 6 7 8 9 10 6 H 0.000000 7 C 2.151415 0.000000 8 H 2.637231 1.085423 0.000000 9 H 3.027953 1.087091 1.740874 0.000000 10 C 2.655056 1.544955 2.157530 2.151205 0.000000 11 H 3.675617 2.161394 2.450698 2.468616 1.085951 12 H 2.471138 2.152203 2.474808 3.038538 1.086992 13 C 3.120564 2.524978 3.450707 2.763432 1.506513 14 H 2.716280 2.861476 3.854912 3.202774 2.199834 15 C 4.426719 3.559191 4.436403 3.492678 2.502015 16 H 5.050231 4.438664 5.389384 4.312111 3.484050 17 H 5.100420 3.860643 4.567921 3.688440 2.762238 11 12 13 14 15 11 H 0.000000 12 H 1.752966 0.000000 13 C 2.135340 2.137704 0.000000 14 H 3.074062 2.538153 1.076120 0.000000 15 C 2.625553 3.206725 1.316945 2.071177 0.000000 16 H 3.696931 4.111264 2.093277 2.415167 1.073592 17 H 2.436251 3.517807 2.095081 3.042419 1.075079 16 17 16 H 0.000000 17 H 1.823289 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.584827 -1.354848 -0.153972 2 1 0 -0.982256 -1.623273 -1.002710 3 1 0 -2.078442 -2.135762 0.391617 4 6 0 -1.768699 0.099465 0.218521 5 1 0 -2.775207 0.418615 -0.039530 6 1 0 -1.682505 0.215381 1.298109 7 6 0 -0.744666 1.030374 -0.458260 8 1 0 -1.140247 2.038703 -0.528483 9 1 0 -0.571638 0.694666 -1.477636 10 6 0 0.613225 1.073871 0.277354 11 1 0 1.277315 1.761545 -0.237794 12 1 0 0.449887 1.464001 1.278688 13 6 0 1.248493 -0.290011 0.353784 14 1 0 0.696678 -1.033842 0.901734 15 6 0 2.402783 -0.610139 -0.193460 16 1 0 2.815331 -1.597889 -0.111276 17 1 0 2.993234 0.105580 -0.736515 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6177157 2.3136110 1.8108655 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 229.2441788068 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 1.01D-02 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\react_gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999346 -0.004237 0.014440 -0.032889 Ang= -4.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7672 S= 0.5085 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 and R2 ints in memory in canonical form, NReq=9440334. 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(UHF) = -232.246467541 A.U. after 21 cycles NFock= 21 Conv=0.52D-08 -V/T= 2.0016 = 0.0000 = 0.0000 = 0.5000 = 0.7703 S= 0.5101 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7703, after 0.7503 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000699656 0.001888574 -0.001472181 2 1 0.001740611 0.000532120 0.001095100 3 1 0.001295748 -0.000055971 0.000388732 4 6 0.000754335 -0.003743909 0.002440863 5 1 -0.000005360 0.001702326 0.000360560 6 1 0.001009328 0.001314113 0.001086931 7 6 -0.004549685 0.005626682 -0.003152767 8 1 0.001786330 -0.001937048 0.000955527 9 1 0.001254985 -0.000117623 0.000266350 10 6 0.000375295 0.001260643 -0.000413070 11 1 0.000054928 -0.000511013 0.000750010 12 1 -0.000395495 -0.000647119 0.000529864 13 6 -0.001128118 -0.005624808 -0.000357603 14 1 -0.000976544 -0.000140848 -0.002100403 15 6 -0.000735832 -0.000490299 -0.000924389 16 1 0.000162235 0.000182701 0.000254577 17 1 0.000056895 0.000761479 0.000291901 ------------------------------------------------------------------- Cartesian Forces: Max 0.005626682 RMS 0.001750738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012442720 RMS 0.002578941 Search for a local minimum. Step number 7 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.55D-03 DEPred=-2.98D-03 R= 5.21D-01 TightC=F SS= 1.41D+00 RLast= 9.63D-01 DXNew= 2.4000D+00 2.8897D+00 Trust test= 5.21D-01 RLast= 9.63D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00355 0.00674 0.00869 0.01345 Eigenvalues --- 0.01603 0.02687 0.02713 0.02869 0.04466 Eigenvalues --- 0.04652 0.05129 0.05919 0.06434 0.08434 Eigenvalues --- 0.09459 0.10098 0.10682 0.12107 0.12801 Eigenvalues --- 0.14868 0.15886 0.15913 0.15993 0.16029 Eigenvalues --- 0.19027 0.21668 0.23512 0.26883 0.28207 Eigenvalues --- 0.31783 0.36537 0.37181 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37249 0.37338 Eigenvalues --- 0.37545 0.37663 0.46040 0.49024 0.53930 RFO step: Lambda=-1.64636561D-03 EMin= 2.07330180D-03 Quartic linear search produced a step of -0.22119. Iteration 1 RMS(Cart)= 0.06968333 RMS(Int)= 0.00205550 Iteration 2 RMS(Cart)= 0.00327233 RMS(Int)= 0.00084426 Iteration 3 RMS(Cart)= 0.00000637 RMS(Int)= 0.00084425 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03135 -0.00162 -0.00090 -0.00107 -0.00197 2.02938 R2 2.02752 0.00072 0.00072 -0.00044 0.00028 2.02780 R3 2.85817 -0.00180 -0.00270 -0.00156 -0.00475 2.85342 R4 2.05408 0.00130 0.00055 0.00008 0.00063 2.05471 R5 2.05831 -0.00058 -0.00067 0.00102 0.00035 2.05866 R6 2.91120 0.00534 0.00732 -0.00808 -0.00029 2.91091 R7 2.05115 -0.00022 -0.00008 -0.00047 -0.00056 2.05060 R8 2.05430 -0.00101 -0.00179 0.00167 -0.00012 2.05418 R9 2.91954 0.00612 0.00189 0.00235 0.00424 2.92378 R10 2.05215 -0.00078 0.00006 -0.00138 -0.00132 2.05083 R11 2.05412 0.00004 -0.00020 -0.00025 -0.00045 2.05366 R12 2.84690 0.00224 0.00187 0.00024 0.00210 2.84900 R13 2.03357 -0.00219 -0.00059 -0.00140 -0.00199 2.03158 R14 2.48867 0.00052 -0.00033 0.00263 0.00230 2.49097 R15 2.02879 -0.00002 -0.00003 -0.00007 -0.00010 2.02869 R16 2.03160 -0.00011 -0.00014 0.00017 0.00003 2.03163 A1 2.06877 -0.00014 -0.00125 0.00611 0.00485 2.07362 A2 2.09753 0.00105 0.00353 -0.00090 0.00271 2.10024 A3 2.11611 -0.00088 -0.00226 -0.00602 -0.00857 2.10754 A4 1.91392 -0.00401 0.00037 -0.02315 -0.02210 1.89182 A5 1.91433 0.00106 -0.00362 0.01818 0.01285 1.92717 A6 1.85182 -0.00017 -0.00195 0.00382 0.00238 1.85419 A7 1.91113 -0.00073 -0.00003 -0.01701 -0.01775 1.89338 A8 1.89497 -0.00044 0.00148 0.01492 0.01608 1.91105 A9 1.92572 -0.00416 -0.00299 -0.02091 -0.02440 1.90132 A10 1.90831 -0.00213 0.00040 0.00717 0.00886 1.91717 A11 1.97368 0.00856 0.00547 0.00612 0.01031 1.98400 A12 1.85899 0.00164 0.00030 0.00930 0.01141 1.87040 A13 1.90178 -0.00395 -0.00241 -0.01996 -0.02331 1.87847 A14 1.89155 -0.00028 -0.00105 0.01923 0.01720 1.90875 A15 1.90651 -0.00377 -0.00327 -0.00492 -0.00828 1.89823 A16 1.89299 -0.00246 0.00170 -0.00459 -0.00281 1.89019 A17 1.94904 0.01244 0.00744 0.01813 0.02559 1.97463 A18 1.87718 0.00168 -0.00138 -0.00078 -0.00221 1.87496 A19 1.91717 -0.00431 -0.00470 0.00124 -0.00350 1.91367 A20 1.91937 -0.00395 -0.00019 -0.00982 -0.00993 1.90943 A21 2.02125 0.00094 0.00295 -0.00393 -0.00098 2.02027 A22 2.17558 -0.00095 -0.00169 0.00015 -0.00154 2.17405 A23 2.08635 0.00001 -0.00128 0.00378 0.00249 2.08884 A24 2.12780 -0.00022 -0.00035 -0.00044 -0.00082 2.12698 A25 2.12875 -0.00011 0.00008 -0.00009 -0.00004 2.12872 A26 2.02654 0.00034 0.00028 0.00070 0.00095 2.02748 A27 3.82504 -0.00474 0.00033 -0.04016 -0.03985 3.78520 A28 4.10815 -0.00191 -0.00449 0.02261 0.01617 4.12433 D1 1.86468 0.00000 0.01912 -0.04252 -0.02306 1.84162 D2 -2.39147 -0.00190 0.01495 -0.04077 -0.02568 -2.41715 D3 -1.23398 -0.00088 0.01849 -0.02014 -0.00108 -1.23506 D4 0.79306 -0.00278 0.01431 -0.01839 -0.00370 0.78936 D5 2.26958 -0.00026 -0.05936 0.05875 -0.00361 2.26597 D6 0.40144 -0.00052 -0.04291 0.02368 -0.01756 0.38387 D7 -1.46910 0.00043 -0.03497 -0.00067 -0.03488 -1.50398 D8 -1.08767 0.00064 -0.04267 0.09991 0.05425 -1.03341 D9 -2.95581 0.00037 -0.02623 0.06484 0.04030 -2.91551 D10 1.45684 0.00133 -0.01828 0.04049 0.02299 1.47983 D11 0.57534 -0.00118 -0.06628 0.07858 0.01431 0.58965 D12 -1.46368 0.00050 -0.06515 0.07517 0.00952 -1.45416 D13 2.71028 -0.00331 -0.06780 0.04156 -0.02620 2.68408 D14 -1.43925 -0.00033 -0.06476 0.07499 0.01240 -1.42684 D15 2.80492 0.00135 -0.06364 0.07159 0.00761 2.81253 D16 0.69570 -0.00247 -0.06628 0.03797 -0.02811 0.66758 D17 -3.12046 0.00254 -0.02752 0.08408 0.05743 -3.06303 D18 -1.07925 0.00109 -0.03002 0.07785 0.04874 -1.03052 D19 1.03855 0.00238 -0.02415 0.07400 0.05072 1.08927 D20 -0.97220 0.00018 -0.02942 0.04676 0.01649 -0.95571 D21 1.06900 -0.00127 -0.03192 0.04053 0.00779 1.07680 D22 -3.09638 0.00002 -0.02605 0.03668 0.00978 -3.08660 D23 1.04402 -0.00012 -0.03089 0.05752 0.02658 1.07060 D24 3.08523 -0.00158 -0.03339 0.05130 0.01788 3.10311 D25 -1.08016 -0.00028 -0.02752 0.04744 0.01987 -1.06029 D26 -1.08789 -0.00116 0.01064 -0.11086 -0.10017 -1.18806 D27 2.05474 -0.00119 0.00774 -0.11726 -0.10946 1.94529 D28 3.07729 -0.00171 0.01316 -0.11752 -0.10439 2.97290 D29 -0.06327 -0.00174 0.01026 -0.12393 -0.11368 -0.17694 D30 1.01456 0.00123 0.01773 -0.11139 -0.09370 0.92085 D31 -2.12600 0.00120 0.01483 -0.11779 -0.10299 -2.22899 D32 3.14149 0.00020 0.00185 0.00886 0.01073 -3.13097 D33 0.01519 -0.00065 -0.00315 -0.00518 -0.00832 0.00687 D34 0.00097 0.00017 -0.00112 0.00224 0.00111 0.00208 D35 -3.12534 -0.00068 -0.00613 -0.01180 -0.01794 3.13991 Item Value Threshold Converged? Maximum Force 0.012443 0.000450 NO RMS Force 0.002579 0.000300 NO Maximum Displacement 0.301968 0.001800 NO RMS Displacement 0.068646 0.001200 NO Predicted change in Energy=-1.047424D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.489054 2.788692 3.605091 2 1 0 1.480625 3.133498 3.473012 3 1 0 2.819767 2.522885 4.590711 4 6 0 3.444423 2.759877 2.436146 5 1 0 4.148622 3.580706 2.548275 6 1 0 4.036962 1.845859 2.452005 7 6 0 2.747896 2.897320 1.069120 8 1 0 3.450975 3.315383 0.356092 9 1 0 1.917090 3.594008 1.146649 10 6 0 2.239212 1.554405 0.493230 11 1 0 1.837100 1.730233 -0.499322 12 1 0 3.088838 0.885268 0.386364 13 6 0 1.190910 0.898964 1.356012 14 1 0 1.531215 0.533437 2.308037 15 6 0 -0.076562 0.763876 1.020121 16 1 0 -0.789406 0.297410 1.673381 17 1 0 -0.456624 1.117119 0.078527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073901 0.000000 3 H 1.073067 1.848080 0.000000 4 C 1.509964 2.251929 2.255773 0.000000 5 H 2.120922 2.858905 2.656386 1.087303 0.000000 6 H 2.148153 3.038968 2.552252 1.089396 1.741100 7 C 2.551460 2.727719 3.542170 1.540390 2.148709 8 H 3.429094 3.691957 4.354133 2.152964 2.315766 9 H 2.649455 2.411334 3.718023 2.165947 2.635236 10 C 3.357017 3.456601 4.250218 2.584690 3.460484 11 H 4.288542 4.227962 5.244271 3.501518 4.249145 12 H 3.787211 4.143462 4.520036 2.800394 3.614192 13 C 3.211637 3.091726 3.969078 3.115769 4.166689 14 H 2.772360 2.849569 3.290725 2.938335 4.024224 15 C 4.167053 3.749215 4.922595 4.287946 5.303014 16 H 4.548219 4.054024 5.146814 4.956901 5.994130 17 H 4.889563 4.397868 5.750715 4.845120 5.777301 6 7 8 9 10 6 H 0.000000 7 C 2.163245 0.000000 8 H 2.625972 1.085129 0.000000 9 H 3.042012 1.087026 1.747975 0.000000 10 C 2.674631 1.547200 2.142012 2.165802 0.000000 11 H 3.682811 2.156769 2.418476 2.487826 1.085251 12 H 2.467498 2.151917 2.457136 3.047671 1.086752 13 C 3.193404 2.549499 3.456417 2.799006 1.507625 14 H 2.832304 2.933116 3.903176 3.296182 2.199354 15 C 4.487990 3.539992 4.403934 3.464145 2.503070 16 H 5.128136 4.431385 5.368821 4.297688 3.485014 17 H 5.133885 3.797280 4.492074 3.593102 2.762377 11 12 13 14 15 11 H 0.000000 12 H 1.750787 0.000000 13 C 2.133269 2.131323 0.000000 14 H 3.067108 2.498559 1.075067 0.000000 15 C 2.627671 3.230501 1.318163 2.072866 0.000000 16 H 3.697588 4.128288 2.093858 2.417391 1.073539 17 H 2.443560 3.566345 2.096169 3.043502 1.075095 16 17 16 H 0.000000 17 H 1.823794 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.690556 -1.326281 -0.145651 2 1 0 -1.109934 -1.642446 -0.991927 3 1 0 -2.252505 -2.060301 0.399235 4 6 0 -1.777450 0.137231 0.215696 5 1 0 -2.759432 0.504163 -0.072925 6 1 0 -1.708990 0.266901 1.295178 7 6 0 -0.709167 1.005723 -0.475168 8 1 0 -1.078500 2.023130 -0.552489 9 1 0 -0.540776 0.647719 -1.487642 10 6 0 0.638673 1.052889 0.283075 11 1 0 1.301659 1.744832 -0.226271 12 1 0 0.456587 1.449500 1.278351 13 6 0 1.302839 -0.295904 0.395200 14 1 0 0.803630 -1.011641 1.023117 15 6 0 2.417889 -0.633961 -0.221190 16 1 0 2.848603 -1.611854 -0.117764 17 1 0 2.946290 0.051817 -0.858629 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6672848 2.2222317 1.7734767 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 227.9862808050 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 1.02D-02 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\react_gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.005288 -0.001595 0.009892 Ang= 1.30 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7702 S= 0.5101 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 and R2 ints in memory in canonical form, NReq=9440204. 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(UHF) = -232.247330685 A.U. after 18 cycles NFock= 18 Conv=0.95D-08 -V/T= 2.0016 = 0.0000 = 0.0000 = 0.5000 = 0.7712 S= 0.5105 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7712, after 0.7504 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001210820 -0.002275181 -0.001514694 2 1 0.000810357 0.000286484 0.000842688 3 1 0.000408964 0.000070141 0.000517604 4 6 -0.000038404 0.000693756 0.003541759 5 1 0.001771571 0.000950334 0.000106195 6 1 -0.000422822 0.001436135 0.000462462 7 6 -0.000882201 0.000849036 -0.003576292 8 1 0.000304845 0.000171214 -0.000116130 9 1 0.001298209 -0.001199976 0.000064053 10 6 -0.000689554 0.000289790 -0.000793614 11 1 -0.000381211 -0.000440571 0.000209481 12 1 0.000133065 -0.000016725 -0.000084744 13 6 -0.001665155 -0.001089775 0.000075397 14 1 -0.000606670 -0.000037375 -0.000106224 15 6 0.000611703 0.000628068 0.000338724 16 1 0.000171885 -0.000140307 0.000061340 17 1 0.000386237 -0.000175047 -0.000028007 ------------------------------------------------------------------- Cartesian Forces: Max 0.003576292 RMS 0.001038251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003941878 RMS 0.000825246 Search for a local minimum. Step number 8 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -8.63D-04 DEPred=-1.05D-03 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 4.0363D+00 9.0750D-01 Trust test= 8.24D-01 RLast= 3.02D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00201 0.00376 0.00686 0.00881 0.01338 Eigenvalues --- 0.01604 0.02691 0.02727 0.02931 0.04463 Eigenvalues --- 0.04751 0.05037 0.05886 0.07598 0.08668 Eigenvalues --- 0.09681 0.10179 0.10895 0.12079 0.13052 Eigenvalues --- 0.14965 0.15883 0.15926 0.15993 0.16075 Eigenvalues --- 0.19009 0.21630 0.23501 0.28050 0.28281 Eigenvalues --- 0.30838 0.36093 0.37155 0.37217 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37308 0.37417 Eigenvalues --- 0.37574 0.37827 0.40800 0.46190 0.54063 RFO step: Lambda=-4.25357982D-04 EMin= 2.00610381D-03 Quartic linear search produced a step of -0.06889. Iteration 1 RMS(Cart)= 0.03788981 RMS(Int)= 0.00069914 Iteration 2 RMS(Cart)= 0.00114432 RMS(Int)= 0.00016609 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00016609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02938 -0.00077 0.00014 -0.00226 -0.00212 2.02725 R2 2.02780 0.00058 -0.00002 0.00139 0.00137 2.02917 R3 2.85342 -0.00010 0.00033 -0.00199 -0.00159 2.85182 R4 2.05471 0.00188 -0.00004 0.00445 0.00440 2.05911 R5 2.05866 -0.00143 -0.00002 -0.00296 -0.00299 2.05567 R6 2.91091 0.00394 0.00002 0.01064 0.01059 2.92150 R7 2.05060 0.00034 0.00004 0.00104 0.00108 2.05168 R8 2.05418 -0.00176 0.00001 -0.00426 -0.00426 2.04992 R9 2.92378 0.00164 -0.00029 0.00445 0.00416 2.92794 R10 2.05083 -0.00012 0.00009 -0.00031 -0.00022 2.05060 R11 2.05366 0.00012 0.00003 -0.00030 -0.00027 2.05340 R12 2.84900 0.00132 -0.00014 0.00439 0.00424 2.85324 R13 2.03158 -0.00027 0.00014 -0.00092 -0.00078 2.03080 R14 2.49097 -0.00125 -0.00016 -0.00144 -0.00160 2.48936 R15 2.02869 -0.00002 0.00001 -0.00009 -0.00008 2.02861 R16 2.03163 -0.00017 0.00000 -0.00029 -0.00030 2.03134 A1 2.07362 -0.00029 -0.00033 -0.00005 -0.00052 2.07310 A2 2.10024 0.00080 -0.00019 0.00396 0.00360 2.10383 A3 2.10754 -0.00058 0.00059 -0.00563 -0.00508 2.10246 A4 1.89182 0.00080 0.00152 0.00451 0.00584 1.89766 A5 1.92717 -0.00153 -0.00089 -0.00962 -0.01013 1.91705 A6 1.85419 0.00008 -0.00016 -0.00010 -0.00033 1.85387 A7 1.89338 0.00047 0.00122 0.00514 0.00654 1.89992 A8 1.91105 -0.00074 -0.00111 -0.00221 -0.00333 1.90772 A9 1.90132 -0.00045 0.00168 -0.00570 -0.00395 1.89737 A10 1.91717 -0.00052 -0.00061 -0.00210 -0.00298 1.91418 A11 1.98400 0.00125 -0.00071 0.00811 0.00757 1.99157 A12 1.87040 -0.00010 -0.00079 0.00367 0.00255 1.87296 A13 1.87847 0.00044 0.00161 -0.00251 -0.00070 1.87776 A14 1.90875 -0.00067 -0.00118 -0.00167 -0.00266 1.90609 A15 1.89823 0.00021 0.00057 -0.00205 -0.00147 1.89676 A16 1.89019 -0.00038 0.00019 -0.00290 -0.00272 1.88747 A17 1.97463 0.00092 -0.00176 0.01286 0.01110 1.98573 A18 1.87496 0.00010 0.00015 -0.00132 -0.00118 1.87379 A19 1.91367 -0.00093 0.00024 -0.00481 -0.00458 1.90909 A20 1.90943 0.00004 0.00068 -0.00241 -0.00173 1.90770 A21 2.02027 0.00085 0.00007 0.00343 0.00347 2.02374 A22 2.17405 -0.00058 0.00011 -0.00287 -0.00279 2.17125 A23 2.08884 -0.00027 -0.00017 -0.00068 -0.00089 2.08795 A24 2.12698 -0.00005 0.00006 -0.00049 -0.00043 2.12655 A25 2.12872 -0.00028 0.00000 -0.00125 -0.00124 2.12748 A26 2.02748 0.00033 -0.00007 0.00173 0.00167 2.02915 A27 3.78520 0.00128 0.00275 0.00964 0.01239 3.79758 A28 4.12433 -0.00193 -0.00111 -0.00907 -0.00982 4.11451 D1 1.84162 -0.00094 0.00159 -0.03567 -0.03417 1.80745 D2 -2.41715 -0.00123 0.00177 -0.03850 -0.03681 -2.45396 D3 -1.23506 0.00022 0.00007 -0.00434 -0.00442 -1.23948 D4 0.78936 -0.00007 0.00025 -0.00717 -0.00706 0.78229 D5 2.26597 0.00077 0.00025 0.05606 0.05689 2.32286 D6 0.38387 -0.00002 0.00121 0.02317 0.02408 0.40795 D7 -1.50398 0.00040 0.00240 0.01787 0.02020 -1.48378 D8 -1.03341 0.00043 -0.00374 0.06967 0.06650 -0.96692 D9 -2.91551 -0.00035 -0.00278 0.03677 0.03368 -2.88182 D10 1.47983 0.00007 -0.00158 0.03148 0.02980 1.50963 D11 0.58965 -0.00032 -0.00099 0.05856 0.05715 0.64680 D12 -1.45416 0.00036 -0.00066 0.05864 0.05805 -1.39611 D13 2.68408 0.00074 0.00181 0.05662 0.05838 2.74245 D14 -1.42684 -0.00027 -0.00085 0.05703 0.05573 -1.37111 D15 2.81253 0.00041 -0.00052 0.05711 0.05663 2.86916 D16 0.66758 0.00079 0.00194 0.05510 0.05696 0.72454 D17 -3.06303 -0.00031 -0.00396 0.01756 0.01346 -3.04957 D18 -1.03052 -0.00028 -0.00336 0.01332 0.00981 -1.02071 D19 1.08927 0.00011 -0.00349 0.01657 0.01292 1.10219 D20 -0.95571 0.00023 -0.00114 0.01374 0.01276 -0.94296 D21 1.07680 0.00025 -0.00054 0.00949 0.00911 1.08590 D22 -3.08660 0.00064 -0.00067 0.01275 0.01222 -3.07438 D23 1.07060 0.00000 -0.00183 0.01583 0.01400 1.08460 D24 3.10311 0.00003 -0.00123 0.01158 0.01035 3.11346 D25 -1.06029 0.00041 -0.00137 0.01484 0.01346 -1.04682 D26 -1.18806 0.00007 0.00690 -0.01460 -0.00770 -1.19576 D27 1.94529 0.00002 0.00754 -0.03073 -0.02321 1.92208 D28 2.97290 -0.00016 0.00719 -0.01727 -0.01007 2.96283 D29 -0.17694 -0.00021 0.00783 -0.03340 -0.02557 -0.20252 D30 0.92085 0.00023 0.00646 -0.01145 -0.00499 0.91587 D31 -2.22899 0.00019 0.00709 -0.02758 -0.02049 -2.24948 D32 -3.13097 -0.00009 -0.00074 0.01021 0.00947 -3.12150 D33 0.00687 0.00023 0.00057 0.00821 0.00877 0.01564 D34 0.00208 -0.00014 -0.00008 -0.00649 -0.00655 -0.00448 D35 3.13991 0.00019 0.00124 -0.00850 -0.00725 3.13266 Item Value Threshold Converged? Maximum Force 0.003942 0.000450 NO RMS Force 0.000825 0.000300 NO Maximum Displacement 0.128746 0.001800 NO RMS Displacement 0.037814 0.001200 NO Predicted change in Energy=-2.318877D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.495556 2.747646 3.599703 2 1 0 1.478102 3.066719 3.482099 3 1 0 2.843149 2.479043 4.579530 4 6 0 3.452745 2.791882 2.433823 5 1 0 4.114429 3.648835 2.556728 6 1 0 4.090896 1.911003 2.446459 7 6 0 2.751298 2.895167 1.059997 8 1 0 3.455283 3.299282 0.338997 9 1 0 1.921113 3.590352 1.125147 10 6 0 2.240171 1.541079 0.506973 11 1 0 1.850667 1.699079 -0.493445 12 1 0 3.089122 0.868208 0.421845 13 6 0 1.176345 0.896599 1.362908 14 1 0 1.499172 0.536506 2.322594 15 6 0 -0.089190 0.781037 1.015941 16 1 0 -0.815652 0.330654 1.665401 17 1 0 -0.453108 1.135850 0.068753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072777 0.000000 3 H 1.073792 1.847451 0.000000 4 C 1.509121 2.252473 2.252450 0.000000 5 H 2.126192 2.854013 2.660131 1.089633 0.000000 6 H 2.138937 3.038901 2.535652 1.087816 1.741486 7 C 2.556810 2.741722 3.545238 1.545994 2.160173 8 H 3.443485 3.720541 4.362296 2.155402 2.339870 9 H 2.676484 2.454724 3.744051 2.167045 2.619824 10 C 3.329565 3.429242 4.222449 2.597613 3.486685 11 H 4.274253 4.220687 5.227662 3.511378 4.269628 12 H 3.739437 4.098047 4.465606 2.807276 3.652515 13 C 3.189035 3.048188 3.953356 3.149755 4.199089 14 H 2.740972 2.783321 3.267030 2.985890 4.071975 15 C 4.150215 3.709809 4.917419 4.312678 5.316832 16 H 4.532932 4.005965 5.147286 4.986716 6.009201 17 H 4.874434 4.371356 5.746006 4.857127 5.776461 6 7 8 9 10 6 H 0.000000 7 C 2.164574 0.000000 8 H 2.602445 1.085701 0.000000 9 H 3.045330 1.084773 1.748266 0.000000 10 C 2.706221 1.549400 2.143826 2.164129 0.000000 11 H 3.702239 2.157532 2.414209 2.490325 1.085133 12 H 2.487978 2.151727 2.459890 3.044495 1.086610 13 C 3.270735 2.562520 3.466244 2.804909 1.509870 14 H 2.936258 2.953854 3.923514 3.307247 2.203344 15 C 4.560298 3.541166 4.400353 3.456225 2.502526 16 H 5.213614 4.434679 5.367774 4.290383 3.484988 17 H 5.186744 3.787608 4.475377 3.574559 2.758623 11 12 13 14 15 11 H 0.000000 12 H 1.749822 0.000000 13 C 2.131838 2.131930 0.000000 14 H 3.066790 2.500162 1.074654 0.000000 15 C 2.623755 3.234535 1.317315 2.071239 0.000000 16 H 3.693571 4.133118 2.092809 2.415096 1.073495 17 H 2.437349 3.569832 2.094563 3.041448 1.074938 16 17 16 H 0.000000 17 H 1.824572 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.659476 -1.337832 -0.129265 2 1 0 -1.058060 -1.663248 -0.955856 3 1 0 -2.225821 -2.068347 0.417206 4 6 0 -1.802699 0.131604 0.183290 5 1 0 -2.780533 0.468545 -0.159654 6 1 0 -1.789780 0.282892 1.260457 7 6 0 -0.713191 1.012897 -0.469696 8 1 0 -1.080364 2.032820 -0.530409 9 1 0 -0.529547 0.674999 -1.484010 10 6 0 0.626534 1.043120 0.308033 11 1 0 1.290768 1.754660 -0.171568 12 1 0 0.427339 1.410661 1.311007 13 6 0 1.310086 -0.300323 0.395356 14 1 0 0.819228 -1.039187 1.002003 15 6 0 2.425150 -0.610377 -0.233783 16 1 0 2.866584 -1.585855 -0.156522 17 1 0 2.941755 0.097524 -0.856269 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6764228 2.2181410 1.7698062 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 227.7897572370 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 1.02D-02 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\react_gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.003462 0.001704 -0.003994 Ang= -0.64 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7711 S= 0.5105 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 and R2 ints in memory in canonical form, NReq=9440219. 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(UHF) = -232.247614859 A.U. after 18 cycles NFock= 18 Conv=0.27D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7704 S= 0.5102 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7704, after 0.7503 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000241697 -0.001463493 -0.000598916 2 1 0.000076913 0.000686511 0.000569389 3 1 0.000026637 0.000187182 0.000200236 4 6 -0.001179343 -0.000432847 0.001145322 5 1 0.000103397 0.000242703 -0.000793706 6 1 0.000549472 0.000650900 -0.000154434 7 6 0.000447843 0.000232855 -0.000779598 8 1 -0.000071282 0.000055350 0.000107944 9 1 0.000174680 0.000095040 0.000211223 10 6 0.000486294 -0.000953932 0.000012896 11 1 -0.000222000 -0.000051172 0.000128058 12 1 0.000213905 -0.000211478 -0.000233077 13 6 -0.000314648 0.001656376 0.000771517 14 1 -0.000075493 -0.000499021 -0.000313515 15 6 -0.000149313 0.000323970 -0.000076886 16 1 0.000077438 -0.000325910 -0.000123355 17 1 0.000097198 -0.000193036 -0.000073098 ------------------------------------------------------------------- Cartesian Forces: Max 0.001656376 RMS 0.000527757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000906110 RMS 0.000294046 Search for a local minimum. Step number 9 out of a maximum of 89 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 7 8 9 DE= -2.84D-04 DEPred=-2.32D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 4.0363D+00 5.7871D-01 Trust test= 1.23D+00 RLast= 1.93D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00162 0.00331 0.00661 0.00887 0.01455 Eigenvalues --- 0.01476 0.02690 0.02769 0.02886 0.04393 Eigenvalues --- 0.04548 0.05077 0.05935 0.08003 0.08535 Eigenvalues --- 0.09705 0.10347 0.10518 0.12018 0.13055 Eigenvalues --- 0.14916 0.15804 0.15934 0.15982 0.16006 Eigenvalues --- 0.19122 0.21491 0.24121 0.28177 0.28619 Eigenvalues --- 0.31751 0.36506 0.37166 0.37224 0.37229 Eigenvalues --- 0.37230 0.37230 0.37243 0.37308 0.37550 Eigenvalues --- 0.37651 0.37921 0.42889 0.46288 0.54224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-3.56496970D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41124 -0.41124 Iteration 1 RMS(Cart)= 0.06319147 RMS(Int)= 0.00189950 Iteration 2 RMS(Cart)= 0.00307469 RMS(Int)= 0.00027359 Iteration 3 RMS(Cart)= 0.00000611 RMS(Int)= 0.00027358 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02725 0.00007 -0.00087 0.00024 -0.00063 2.02662 R2 2.02917 0.00014 0.00056 0.00025 0.00082 2.02999 R3 2.85182 0.00022 -0.00066 0.00062 0.00003 2.85186 R4 2.05911 0.00016 0.00181 0.00140 0.00321 2.06232 R5 2.05567 -0.00021 -0.00123 -0.00047 -0.00170 2.05397 R6 2.92150 0.00005 0.00435 -0.00357 0.00072 2.92222 R7 2.05168 -0.00010 0.00044 0.00006 0.00051 2.05218 R8 2.04992 -0.00006 -0.00175 0.00016 -0.00160 2.04833 R9 2.92794 0.00015 0.00171 0.00071 0.00242 2.93036 R10 2.05060 -0.00005 -0.00009 -0.00030 -0.00040 2.05021 R11 2.05340 0.00032 -0.00011 0.00074 0.00063 2.05403 R12 2.85324 -0.00005 0.00174 -0.00007 0.00167 2.85491 R13 2.03080 -0.00014 -0.00032 -0.00057 -0.00089 2.02991 R14 2.48936 0.00006 -0.00066 0.00057 -0.00009 2.48928 R15 2.02861 0.00001 -0.00003 -0.00002 -0.00005 2.02856 R16 2.03134 -0.00003 -0.00012 -0.00002 -0.00014 2.03120 A1 2.07310 -0.00042 -0.00022 -0.00164 -0.00256 2.07054 A2 2.10383 0.00039 0.00148 0.00175 0.00246 2.10630 A3 2.10246 -0.00001 -0.00209 -0.00447 -0.00712 2.09534 A4 1.89766 0.00046 0.00240 0.00087 0.00296 1.90062 A5 1.91705 -0.00023 -0.00416 0.00685 0.00322 1.92027 A6 1.85387 0.00000 -0.00013 -0.00364 -0.00390 1.84997 A7 1.89992 -0.00061 0.00269 -0.01272 -0.00981 1.89011 A8 1.90772 -0.00049 -0.00137 -0.00103 -0.00248 1.90524 A9 1.89737 -0.00010 -0.00162 -0.00552 -0.00711 1.89026 A10 1.91418 -0.00012 -0.00123 -0.00127 -0.00295 1.91124 A11 1.99157 0.00001 0.00311 0.00150 0.00478 1.99635 A12 1.87296 -0.00012 0.00105 0.00241 0.00299 1.87595 A13 1.87776 0.00035 -0.00029 -0.00199 -0.00197 1.87579 A14 1.90609 -0.00002 -0.00109 0.00489 0.00415 1.91024 A15 1.89676 0.00021 -0.00060 -0.00369 -0.00428 1.89248 A16 1.88747 0.00029 -0.00112 0.00197 0.00083 1.88830 A17 1.98573 -0.00063 0.00456 0.00196 0.00651 1.99225 A18 1.87379 -0.00010 -0.00048 0.00022 -0.00027 1.87352 A19 1.90909 -0.00017 -0.00188 -0.00321 -0.00509 1.90401 A20 1.90770 0.00042 -0.00071 0.00270 0.00197 1.90967 A21 2.02374 0.00036 0.00143 0.00144 0.00273 2.02647 A22 2.17125 -0.00039 -0.00115 -0.00253 -0.00381 2.16744 A23 2.08795 0.00004 -0.00036 0.00180 0.00131 2.08926 A24 2.12655 0.00000 -0.00018 -0.00011 -0.00033 2.12622 A25 2.12748 -0.00005 -0.00051 -0.00055 -0.00109 2.12638 A26 2.02915 0.00005 0.00069 0.00072 0.00137 2.03052 A27 3.79758 -0.00015 0.00509 -0.01186 -0.00685 3.79073 A28 4.11451 -0.00091 -0.00404 -0.00310 -0.00666 4.10784 D1 1.80745 -0.00071 -0.01405 -0.06644 -0.08058 1.72687 D2 -2.45396 -0.00057 -0.01514 -0.06654 -0.08180 -2.53576 D3 -1.23948 -0.00032 -0.00182 -0.01213 -0.01419 -1.25367 D4 0.78229 -0.00019 -0.00291 -0.01222 -0.01540 0.76689 D5 2.32286 0.00010 0.02340 0.03748 0.06170 2.38456 D6 0.40795 -0.00006 0.00990 0.00577 0.01518 0.42313 D7 -1.48378 -0.00015 0.00831 -0.00543 0.00292 -1.48086 D8 -0.96692 0.00030 0.02735 0.08743 0.11556 -0.85136 D9 -2.88182 0.00013 0.01385 0.05573 0.06904 -2.81278 D10 1.50963 0.00005 0.01226 0.04453 0.05678 1.56641 D11 0.64680 -0.00036 0.02350 0.06158 0.08445 0.73125 D12 -1.39611 -0.00010 0.02387 0.06257 0.08656 -1.30955 D13 2.74245 0.00002 0.02401 0.05607 0.07996 2.82241 D14 -1.37111 0.00023 0.02292 0.07351 0.09576 -1.27535 D15 2.86916 0.00050 0.02329 0.07450 0.09787 2.96703 D16 0.72454 0.00061 0.02342 0.06800 0.09126 0.81581 D17 -3.04957 -0.00020 0.00553 0.03978 0.04514 -3.00443 D18 -1.02071 -0.00005 0.00403 0.03914 0.04299 -0.97772 D19 1.10219 0.00028 0.00531 0.04528 0.05043 1.15262 D20 -0.94296 -0.00007 0.00525 0.03233 0.03776 -0.90520 D21 1.08590 0.00008 0.00375 0.03168 0.03561 1.12152 D22 -3.07438 0.00041 0.00503 0.03783 0.04305 -3.03133 D23 1.08460 -0.00004 0.00576 0.03665 0.04239 1.12699 D24 3.11346 0.00011 0.00426 0.03601 0.04025 -3.12948 D25 -1.04682 0.00045 0.00554 0.04216 0.04768 -0.99914 D26 -1.19576 -0.00040 -0.00317 -0.07124 -0.07442 -1.27018 D27 1.92208 0.00003 -0.00954 -0.03611 -0.04566 1.87642 D28 2.96283 -0.00012 -0.00414 -0.06547 -0.06960 2.89322 D29 -0.20252 0.00031 -0.01052 -0.03033 -0.04084 -0.24336 D30 0.91587 -0.00015 -0.00205 -0.06544 -0.06748 0.84838 D31 -2.24948 0.00029 -0.00843 -0.03030 -0.03872 -2.28820 D32 -3.12150 -0.00053 0.00389 -0.02859 -0.02469 3.13699 D33 0.01564 -0.00004 0.00361 -0.01136 -0.00775 0.00788 D34 -0.00448 -0.00008 -0.00270 0.00775 0.00506 0.00058 D35 3.13266 0.00042 -0.00298 0.02498 0.02199 -3.12853 Item Value Threshold Converged? Maximum Force 0.000906 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.200135 0.001800 NO RMS Displacement 0.063278 0.001200 NO Predicted change in Energy=-1.793564D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.522924 2.692945 3.602744 2 1 0 1.494529 2.986467 3.522856 3 1 0 2.911857 2.438379 4.571188 4 6 0 3.457244 2.832552 2.425859 5 1 0 4.041027 3.746948 2.544544 6 1 0 4.175646 2.016910 2.422203 7 6 0 2.743732 2.886653 1.055005 8 1 0 3.443063 3.277204 0.321703 9 1 0 1.909015 3.576073 1.108405 10 6 0 2.245875 1.512167 0.537761 11 1 0 1.890811 1.636722 -0.479822 12 1 0 3.095007 0.834462 0.504002 13 6 0 1.146629 0.898737 1.373067 14 1 0 1.441570 0.507963 2.329193 15 6 0 -0.112679 0.817967 0.995150 16 1 0 -0.863058 0.369807 1.618378 17 1 0 -0.443096 1.186986 0.041218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072443 0.000000 3 H 1.074224 1.846136 0.000000 4 C 1.509139 2.253740 2.248389 0.000000 5 H 2.129635 2.831975 2.663581 1.091333 0.000000 6 H 2.140605 3.056120 2.528425 1.086917 1.739575 7 C 2.564615 2.767808 3.548628 1.546373 2.154486 8 H 3.457346 3.758816 4.363935 2.150672 2.349307 9 H 2.716343 2.519724 3.780331 2.164606 2.576270 10 C 3.296227 3.413045 4.191650 2.603027 3.499142 11 H 4.264097 4.242674 5.215160 3.510941 4.268873 12 H 3.658338 4.038085 4.375854 2.795911 3.679856 13 C 3.175662 3.016826 3.964152 3.191701 4.226370 14 H 2.750529 2.751476 3.303754 3.078312 4.158675 15 C 4.154695 3.697946 4.955966 4.341639 5.313457 16 H 4.560653 4.004018 5.219968 5.038070 6.026020 17 H 4.873361 4.371993 5.774281 4.858709 5.738241 6 7 8 9 10 6 H 0.000000 7 C 2.162421 0.000000 8 H 2.556780 1.085968 0.000000 9 H 3.048716 1.083929 1.749721 0.000000 10 C 2.744067 1.550681 2.143664 2.167675 0.000000 11 H 3.713054 2.155341 2.396479 2.506767 1.084924 12 H 2.499092 2.153714 2.474140 3.047673 1.086944 13 C 3.394988 2.569768 3.469306 2.796320 1.510753 14 H 3.124219 2.996222 3.962914 3.334985 2.205575 15 C 4.675861 3.527339 4.375463 3.421581 2.500779 16 H 5.361681 4.434054 5.355092 4.269029 3.483990 17 H 5.262190 3.751333 4.421528 3.518387 2.753700 11 12 13 14 15 11 H 0.000000 12 H 1.749748 0.000000 13 C 2.128762 2.134381 0.000000 14 H 3.060471 2.484306 1.074184 0.000000 15 C 2.619136 3.245111 1.317270 2.071584 0.000000 16 H 3.686640 4.138117 2.092555 2.415710 1.073467 17 H 2.433283 3.585612 2.093832 3.041030 1.074866 16 17 16 H 0.000000 17 H 1.825263 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.644061 -1.343128 -0.097251 2 1 0 -1.028746 -1.699765 -0.899955 3 1 0 -2.242930 -2.050563 0.445749 4 6 0 -1.827917 0.136957 0.133061 5 1 0 -2.776851 0.447980 -0.307162 6 1 0 -1.910571 0.340520 1.197542 7 6 0 -0.704227 1.014446 -0.465775 8 1 0 -1.060797 2.039064 -0.514170 9 1 0 -0.496276 0.693755 -1.480081 10 6 0 0.611574 1.017574 0.354755 11 1 0 1.277439 1.762750 -0.067614 12 1 0 0.378012 1.329615 1.369412 13 6 0 1.321039 -0.315761 0.390118 14 1 0 0.866002 -1.077443 0.995636 15 6 0 2.436366 -0.578153 -0.259803 16 1 0 2.911112 -1.539332 -0.204296 17 1 0 2.926969 0.161812 -0.865687 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7253644 2.2010358 1.7649989 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 227.5913373054 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 1.03D-02 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\react_gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004355 0.002447 -0.002569 Ang= -0.64 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7704 S= 0.5102 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 and R2 ints in memory in canonical form, NReq=9440250. 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(UHF) = -232.247797761 A.U. after 18 cycles NFock= 18 Conv=0.32D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7707 S= 0.5103 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7707, after 0.7504 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000990281 -0.001185137 -0.000673663 2 1 -0.000183769 0.000829952 0.000124925 3 1 -0.000327446 0.000045223 0.000099401 4 6 -0.000454152 0.000475725 -0.000153802 5 1 -0.000530751 -0.000255402 -0.000263537 6 1 0.000203591 -0.000154778 0.000242244 7 6 0.000933290 -0.000741075 0.000581515 8 1 -0.000337444 0.000394198 0.000150227 9 1 -0.000633650 0.000132962 -0.000233428 10 6 0.000504678 0.000230984 0.000410568 11 1 -0.000143399 0.000029402 -0.000114443 12 1 -0.000188715 -0.000043680 -0.000141356 13 6 0.000744239 -0.000255267 -0.000342873 14 1 -0.000215185 0.000466884 0.000331954 15 6 -0.000024590 -0.000512540 -0.000209733 16 1 -0.000161245 0.000341739 0.000093816 17 1 -0.000175733 0.000200810 0.000098186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001185137 RMS 0.000430149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001219325 RMS 0.000302545 Search for a local minimum. Step number 10 out of a maximum of 89 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 8 9 10 DE= -1.83D-04 DEPred=-1.79D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.55D-01 DXNew= 4.0363D+00 1.0636D+00 Trust test= 1.02D+00 RLast= 3.55D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00154 0.00301 0.00634 0.00867 0.01373 Eigenvalues --- 0.01621 0.02696 0.02860 0.03120 0.04309 Eigenvalues --- 0.04641 0.05078 0.05927 0.07889 0.08581 Eigenvalues --- 0.09696 0.10276 0.10590 0.11892 0.13076 Eigenvalues --- 0.15172 0.15749 0.15935 0.15988 0.16004 Eigenvalues --- 0.19269 0.21478 0.23928 0.28158 0.28566 Eigenvalues --- 0.31743 0.36560 0.37180 0.37220 0.37230 Eigenvalues --- 0.37230 0.37232 0.37268 0.37309 0.37566 Eigenvalues --- 0.37661 0.38300 0.45582 0.46442 0.54376 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.93758558D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93172 0.29925 -0.23098 Iteration 1 RMS(Cart)= 0.02123642 RMS(Int)= 0.00024588 Iteration 2 RMS(Cart)= 0.00035831 RMS(Int)= 0.00011880 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02662 0.00039 -0.00045 0.00075 0.00031 2.02693 R2 2.02999 -0.00004 0.00026 0.00002 0.00028 2.03027 R3 2.85186 -0.00061 -0.00037 -0.00086 -0.00120 2.85066 R4 2.06232 -0.00053 0.00080 -0.00091 -0.00012 2.06220 R5 2.05397 0.00025 -0.00057 0.00042 -0.00015 2.05382 R6 2.92222 -0.00069 0.00240 -0.00319 -0.00082 2.92140 R7 2.05218 -0.00018 0.00022 -0.00055 -0.00033 2.05185 R8 2.04833 0.00056 -0.00087 0.00144 0.00057 2.04890 R9 2.93036 -0.00056 0.00079 -0.00053 0.00026 2.93063 R10 2.05021 0.00016 -0.00002 0.00007 0.00004 2.05025 R11 2.05403 -0.00012 -0.00011 0.00006 -0.00005 2.05398 R12 2.85491 -0.00024 0.00087 -0.00066 0.00021 2.85512 R13 2.02991 0.00007 -0.00012 -0.00030 -0.00042 2.02950 R14 2.48928 0.00035 -0.00036 0.00096 0.00060 2.48988 R15 2.02856 0.00002 -0.00002 0.00006 0.00005 2.02860 R16 2.03120 0.00004 -0.00006 0.00007 0.00001 2.03121 A1 2.07054 -0.00023 0.00005 -0.00256 -0.00282 2.06772 A2 2.10630 -0.00025 0.00066 -0.00230 -0.00198 2.10431 A3 2.09534 0.00043 -0.00069 0.00017 -0.00076 2.09457 A4 1.90062 0.00031 0.00115 -0.00032 0.00069 1.90131 A5 1.92027 -0.00028 -0.00256 0.00177 -0.00055 1.91972 A6 1.84997 0.00007 0.00019 -0.00050 -0.00034 1.84963 A7 1.89011 -0.00014 0.00218 -0.00364 -0.00134 1.88877 A8 1.90524 0.00020 -0.00060 0.00003 -0.00058 1.90465 A9 1.89026 0.00007 -0.00043 -0.00206 -0.00248 1.88778 A10 1.91124 0.00036 -0.00049 0.00126 0.00058 1.91182 A11 1.99635 -0.00050 0.00142 -0.00013 0.00139 1.99774 A12 1.87595 -0.00022 0.00039 -0.00144 -0.00125 1.87470 A13 1.87579 0.00050 -0.00003 0.00253 0.00264 1.87843 A14 1.91024 -0.00019 -0.00090 -0.00028 -0.00104 1.90920 A15 1.89248 0.00038 -0.00005 -0.00052 -0.00057 1.89192 A16 1.88830 0.00045 -0.00068 0.00387 0.00318 1.89148 A17 1.99225 -0.00122 0.00212 -0.00296 -0.00084 1.99140 A18 1.87352 -0.00018 -0.00025 0.00000 -0.00026 1.87326 A19 1.90401 0.00025 -0.00071 -0.00259 -0.00330 1.90071 A20 1.90967 0.00037 -0.00053 0.00237 0.00182 1.91149 A21 2.02647 0.00013 0.00061 0.00080 0.00140 2.02787 A22 2.16744 0.00002 -0.00039 -0.00049 -0.00090 2.16654 A23 2.08926 -0.00015 -0.00029 -0.00026 -0.00057 2.08870 A24 2.12622 0.00006 -0.00008 0.00035 0.00025 2.12647 A25 2.12638 0.00010 -0.00021 0.00039 0.00016 2.12654 A26 2.03052 -0.00016 0.00029 -0.00062 -0.00035 2.03017 A27 3.79073 0.00018 0.00333 -0.00396 -0.00066 3.79008 A28 4.10784 0.00007 -0.00181 -0.00037 -0.00199 4.10585 D1 1.72687 -0.00044 -0.00239 -0.03855 -0.04096 1.68591 D2 -2.53576 -0.00033 -0.00292 -0.03834 -0.04128 -2.57704 D3 -1.25367 0.00001 -0.00005 -0.00424 -0.00444 -1.25811 D4 0.76689 0.00012 -0.00058 -0.00404 -0.00476 0.76213 D5 2.38456 -0.00014 0.00893 -0.01169 -0.00242 2.38214 D6 0.42313 -0.00031 0.00453 -0.01805 -0.01374 0.40940 D7 -1.48086 -0.00018 0.00447 -0.01935 -0.01490 -1.49576 D8 -0.85136 0.00005 0.00747 0.01781 0.02563 -0.82573 D9 -2.81278 -0.00012 0.00307 0.01146 0.01431 -2.79847 D10 1.56641 0.00001 0.00301 0.01015 0.01315 1.57956 D11 0.73125 0.00001 0.00743 0.01378 0.02094 0.75219 D12 -1.30955 0.00003 0.00750 0.01597 0.02351 -1.28604 D13 2.82241 0.00038 0.00802 0.01545 0.02342 2.84583 D14 -1.27535 -0.00010 0.00633 0.01631 0.02236 -1.25299 D15 2.96703 -0.00008 0.00640 0.01850 0.02494 2.99196 D16 0.81581 0.00026 0.00692 0.01798 0.02484 0.84065 D17 -3.00443 -0.00017 0.00003 0.01393 0.01387 -2.99056 D18 -0.97772 0.00005 -0.00067 0.01571 0.01496 -0.96275 D19 1.15262 0.00004 -0.00046 0.01961 0.01908 1.17170 D20 -0.90520 -0.00004 0.00037 0.01303 0.01348 -0.89171 D21 1.12152 0.00018 -0.00033 0.01482 0.01457 1.13609 D22 -3.03133 0.00017 -0.00012 0.01872 0.01869 -3.01264 D23 1.12699 -0.00013 0.00034 0.01258 0.01291 1.13990 D24 -3.12948 0.00010 -0.00036 0.01436 0.01400 -3.11548 D25 -0.99914 0.00009 -0.00015 0.01826 0.01812 -0.98102 D26 -1.27018 0.00021 0.00330 0.00826 0.01156 -1.25863 D27 1.87642 -0.00017 -0.00224 -0.00416 -0.00641 1.87001 D28 2.89322 0.00036 0.00243 0.01284 0.01528 2.90850 D29 -0.24336 -0.00001 -0.00312 0.00043 -0.00269 -0.24605 D30 0.84838 0.00023 0.00346 0.01298 0.01644 0.86482 D31 -2.28820 -0.00014 -0.00209 0.00056 -0.00153 -2.28973 D32 3.13699 0.00051 0.00387 0.01302 0.01689 -3.12931 D33 0.00788 -0.00003 0.00255 0.00085 0.00340 0.01128 D34 0.00058 0.00013 -0.00186 0.00018 -0.00167 -0.00110 D35 -3.12853 -0.00041 -0.00318 -0.01199 -0.01516 3.13949 Item Value Threshold Converged? Maximum Force 0.001219 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.059163 0.001800 NO RMS Displacement 0.021301 0.001200 NO Predicted change in Energy=-5.115640D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.534999 2.669725 3.603255 2 1 0 1.506965 2.969093 3.539958 3 1 0 2.936553 2.417413 4.567293 4 6 0 3.458439 2.842584 2.423019 5 1 0 4.016332 3.772748 2.543112 6 1 0 4.200111 2.048218 2.412054 7 6 0 2.739528 2.883354 1.055018 8 1 0 3.434182 3.277091 0.319238 9 1 0 1.899760 3.567201 1.106923 10 6 0 2.248785 1.503072 0.546062 11 1 0 1.902468 1.618191 -0.475662 12 1 0 3.097195 0.823969 0.525772 13 6 0 1.138568 0.899344 1.374095 14 1 0 1.417443 0.529098 2.342880 15 6 0 -0.117085 0.821238 0.982603 16 1 0 -0.879215 0.394111 1.606383 17 1 0 -0.434930 1.182494 0.021451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072606 0.000000 3 H 1.074372 1.844855 0.000000 4 C 1.508502 2.252067 2.247453 0.000000 5 H 2.129533 2.817177 2.664614 1.091271 0.000000 6 H 2.139586 3.061571 2.525459 1.086837 1.739240 7 C 2.565343 2.775156 3.548521 1.545938 2.153062 8 H 3.458641 3.765909 4.362643 2.148321 2.351636 9 H 2.727759 2.536076 3.790925 2.164870 2.566081 10 C 3.284726 3.415102 4.180830 2.603944 3.501980 11 H 4.259506 4.255181 5.209557 3.510347 4.268904 12 H 3.632325 4.026873 4.347271 2.793716 3.689143 13 C 3.170713 3.018366 3.966584 3.202846 4.231380 14 H 2.723924 2.719298 3.289595 3.086147 4.161200 15 C 4.161523 3.713607 4.972170 4.352587 5.313355 16 H 4.563198 4.007879 5.236489 5.047490 6.021548 17 H 4.884840 4.398043 5.792806 4.866390 5.734277 6 7 8 9 10 6 H 0.000000 7 C 2.161550 0.000000 8 H 2.544927 1.085792 0.000000 9 H 3.049966 1.084229 1.749018 0.000000 10 C 2.754411 1.550821 2.145638 2.167259 0.000000 11 H 3.715237 2.155061 2.393734 2.510621 1.084947 12 H 2.504649 2.156176 2.484758 3.049083 1.086918 13 C 3.430789 2.569276 3.469330 2.787158 1.510863 14 H 3.171080 2.991492 3.964068 3.315161 2.206424 15 C 4.710307 3.523891 4.368382 3.409315 2.500561 16 H 5.402289 4.426696 5.345439 4.247430 3.484029 17 H 5.286593 3.746782 4.409767 3.509395 2.753237 11 12 13 14 15 11 H 0.000000 12 H 1.749581 0.000000 13 C 2.126473 2.135779 0.000000 14 H 3.060320 2.492067 1.073964 0.000000 15 C 2.615390 3.246582 1.317585 2.071347 0.000000 16 H 3.683891 4.142986 2.093004 2.415634 1.073491 17 H 2.429071 3.585915 2.094210 3.040929 1.074869 16 17 16 H 0.000000 17 H 1.825088 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.642256 -1.341178 -0.084778 2 1 0 -1.035432 -1.707637 -0.889735 3 1 0 -2.251157 -2.040972 0.457258 4 6 0 -1.834573 0.141262 0.117616 5 1 0 -2.772384 0.443972 -0.351159 6 1 0 -1.944956 0.360498 1.176372 7 6 0 -0.699293 1.014113 -0.464789 8 1 0 -1.052670 2.039556 -0.515148 9 1 0 -0.480805 0.696102 -1.478043 10 6 0 0.607799 1.008300 0.369790 11 1 0 1.275829 1.761349 -0.034885 12 1 0 0.365800 1.303419 1.387500 13 6 0 1.323100 -0.322402 0.386582 14 1 0 0.860719 -1.101815 0.962878 15 6 0 2.442949 -0.568067 -0.262739 16 1 0 2.914513 -1.532004 -0.233849 17 1 0 2.934186 0.185360 -0.851278 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7536943 2.1946529 1.7631662 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 227.5814390101 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 1.03D-02 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\react_gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001666 0.000936 -0.000065 Ang= -0.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7707 S= 0.5103 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 and R2 ints in memory in canonical form, NReq=9440237. 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(UHF) = -232.247854241 A.U. after 17 cycles NFock= 17 Conv=0.67D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7700 S= 0.5100 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7700, after 0.7503 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000816102 -0.000720512 -0.000296086 2 1 -0.000221065 0.000793806 0.000059344 3 1 -0.000289565 -0.000087215 0.000019643 4 6 -0.000144492 0.000111655 -0.000270250 5 1 -0.000480061 -0.000114871 -0.000200228 6 1 0.000137875 -0.000204645 0.000232570 7 6 0.000572436 -0.000555103 0.000783088 8 1 -0.000287763 0.000189943 -0.000124380 9 1 -0.000557838 -0.000028573 -0.000138013 10 6 0.000290220 -0.000218407 -0.000076657 11 1 0.000070683 0.000072029 -0.000226718 12 1 -0.000065157 0.000125406 -0.000009144 13 6 -0.000019097 0.000893648 0.000196134 14 1 0.000046780 -0.000186229 0.000058483 15 6 0.000229033 0.000204643 0.000168890 16 1 -0.000017625 -0.000115051 -0.000087681 17 1 -0.000080466 -0.000160523 -0.000088996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893648 RMS 0.000329830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000991746 RMS 0.000226806 Search for a local minimum. Step number 11 out of a maximum of 89 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 9 10 11 DE= -5.65D-05 DEPred=-5.12D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 4.0363D+00 3.2389D-01 Trust test= 1.10D+00 RLast= 1.08D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00160 0.00268 0.00510 0.00787 0.01295 Eigenvalues --- 0.01777 0.02699 0.02909 0.03866 0.04379 Eigenvalues --- 0.04750 0.05098 0.05921 0.07858 0.08728 Eigenvalues --- 0.09900 0.10226 0.10623 0.12007 0.13067 Eigenvalues --- 0.15086 0.15754 0.15948 0.15961 0.16020 Eigenvalues --- 0.19445 0.21470 0.23475 0.28141 0.28563 Eigenvalues --- 0.31680 0.36498 0.37176 0.37215 0.37230 Eigenvalues --- 0.37230 0.37231 0.37268 0.37306 0.37588 Eigenvalues --- 0.37698 0.38187 0.43507 0.46394 0.54551 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.17513655D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.43010 -0.26719 -0.24813 0.08521 Iteration 1 RMS(Cart)= 0.02621420 RMS(Int)= 0.00034610 Iteration 2 RMS(Cart)= 0.00044328 RMS(Int)= 0.00015131 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00015131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02693 0.00043 0.00021 0.00100 0.00121 2.02814 R2 2.03027 -0.00007 0.00014 0.00013 0.00027 2.03054 R3 2.85066 -0.00035 -0.00038 -0.00146 -0.00185 2.84881 R4 2.06220 -0.00037 0.00010 -0.00012 -0.00002 2.06219 R5 2.05382 0.00024 -0.00009 -0.00011 -0.00020 2.05363 R6 2.92140 -0.00049 -0.00114 0.00081 -0.00032 2.92108 R7 2.05185 -0.00003 -0.00015 -0.00007 -0.00023 2.05162 R8 2.04890 0.00041 0.00035 0.00061 0.00096 2.04986 R9 2.93063 -0.00067 0.00015 -0.00102 -0.00087 2.92976 R10 2.05025 0.00020 -0.00003 0.00045 0.00042 2.05068 R11 2.05398 -0.00013 0.00010 -0.00049 -0.00039 2.05359 R12 2.85512 -0.00024 0.00000 0.00038 0.00038 2.85550 R13 2.02950 0.00013 -0.00026 -0.00006 -0.00032 2.02918 R14 2.48988 -0.00012 0.00038 -0.00048 -0.00010 2.48977 R15 2.02860 0.00001 0.00002 0.00002 0.00004 2.02864 R16 2.03121 0.00005 0.00001 0.00005 0.00006 2.03127 A1 2.06772 -0.00014 -0.00159 -0.00319 -0.00557 2.06215 A2 2.10431 -0.00026 -0.00076 -0.00392 -0.00543 2.09888 A3 2.09457 0.00035 -0.00106 0.00066 -0.00111 2.09347 A4 1.90131 0.00010 0.00028 -0.00015 0.00014 1.90145 A5 1.91972 -0.00011 0.00115 -0.00348 -0.00233 1.91738 A6 1.84963 0.00007 -0.00075 0.00212 0.00136 1.85098 A7 1.88877 -0.00015 -0.00273 0.00149 -0.00120 1.88757 A8 1.90465 0.00023 -0.00037 -0.00040 -0.00083 1.90383 A9 1.88778 0.00020 -0.00189 0.00101 -0.00088 1.88690 A10 1.91182 0.00021 0.00003 0.00177 0.00180 1.91362 A11 1.99774 -0.00025 0.00073 0.00143 0.00213 1.99987 A12 1.87470 -0.00007 -0.00027 -0.00095 -0.00123 1.87347 A13 1.87843 0.00003 0.00088 0.00135 0.00222 1.88065 A14 1.90920 -0.00012 0.00046 -0.00469 -0.00420 1.90500 A15 1.89192 0.00024 -0.00082 0.00137 0.00055 1.89246 A16 1.89148 0.00021 0.00173 0.00051 0.00225 1.89372 A17 1.99140 -0.00099 -0.00025 -0.00355 -0.00380 1.98760 A18 1.87326 -0.00014 -0.00005 0.00011 0.00006 1.87332 A19 1.90071 0.00038 -0.00186 -0.00023 -0.00209 1.89862 A20 1.91149 0.00035 0.00125 0.00196 0.00322 1.91471 A21 2.02787 -0.00001 0.00075 0.00129 0.00202 2.02990 A22 2.16654 0.00005 -0.00077 -0.00043 -0.00121 2.16533 A23 2.08870 -0.00004 0.00005 -0.00082 -0.00079 2.08790 A24 2.12647 0.00000 0.00009 -0.00003 0.00005 2.12652 A25 2.12654 0.00010 0.00000 0.00036 0.00035 2.12689 A26 2.03017 -0.00011 -0.00007 -0.00033 -0.00041 2.02977 A27 3.79008 -0.00005 -0.00245 0.00134 -0.00106 3.78901 A28 4.10585 0.00019 -0.00111 -0.00167 -0.00278 4.10307 D1 1.68591 -0.00031 -0.02783 -0.04240 -0.07012 1.61578 D2 -2.57704 -0.00023 -0.02794 -0.04188 -0.06971 -2.64676 D3 -1.25811 -0.00004 -0.00384 -0.00399 -0.00802 -1.26612 D4 0.76213 0.00004 -0.00396 -0.00348 -0.00761 0.75452 D5 2.38214 -0.00021 0.00416 -0.04043 -0.03630 2.34583 D6 0.40940 -0.00033 -0.00549 -0.04064 -0.04618 0.36322 D7 -1.49576 -0.00022 -0.00765 -0.03614 -0.04377 -1.53953 D8 -0.82573 0.00000 0.02418 -0.01343 0.01077 -0.81496 D9 -2.79847 -0.00012 0.01453 -0.01364 0.00090 -2.79757 D10 1.57956 -0.00001 0.01237 -0.00914 0.00330 1.58286 D11 0.75219 0.00010 0.01789 -0.00277 0.01514 0.76733 D12 -1.28604 -0.00005 0.01927 -0.00317 0.01611 -1.26993 D13 2.84583 0.00012 0.01812 0.00059 0.01870 2.86453 D14 -1.25299 -0.00003 0.02047 -0.00585 0.01461 -1.23838 D15 2.99196 -0.00017 0.02184 -0.00625 0.01559 3.00755 D16 0.84065 0.00000 0.02070 -0.00250 0.01818 0.85883 D17 -2.99056 -0.00004 0.01217 0.01011 0.02229 -2.96827 D18 -0.96275 0.00003 0.01260 0.01125 0.02386 -0.93890 D19 1.17170 -0.00004 0.01532 0.01176 0.02708 1.19878 D20 -0.89171 0.00008 0.01086 0.01326 0.02411 -0.86760 D21 1.13609 0.00015 0.01129 0.01440 0.02569 1.16178 D22 -3.01264 0.00008 0.01401 0.01490 0.02891 -2.98373 D23 1.13990 -0.00004 0.01127 0.01039 0.02165 1.16156 D24 -3.11548 0.00003 0.01170 0.01153 0.02323 -3.09225 D25 -0.98102 -0.00004 0.01441 0.01204 0.02645 -0.95458 D26 -1.25863 -0.00001 -0.00650 0.01223 0.00574 -1.25289 D27 1.87001 0.00013 -0.00822 0.01576 0.00755 1.87756 D28 2.90850 0.00007 -0.00391 0.01302 0.00910 2.91759 D29 -0.24605 0.00021 -0.00563 0.01654 0.01090 -0.23515 D30 0.86482 -0.00017 -0.00350 0.01190 0.00840 0.87323 D31 -2.28973 -0.00003 -0.00522 0.01543 0.01021 -2.27952 D32 -3.12931 -0.00019 0.00243 -0.00451 -0.00208 -3.13139 D33 0.01128 0.00007 -0.00055 0.00381 0.00326 0.01454 D34 -0.00110 -0.00005 0.00066 -0.00086 -0.00020 -0.00129 D35 3.13949 0.00021 -0.00232 0.00746 0.00514 -3.13855 Item Value Threshold Converged? Maximum Force 0.000992 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.070324 0.001800 NO RMS Displacement 0.026357 0.001200 NO Predicted change in Energy=-4.519134D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.555631 2.648833 3.608494 2 1 0 1.536170 2.982539 3.573877 3 1 0 2.973767 2.394952 4.565202 4 6 0 3.461878 2.851172 2.420891 5 1 0 3.996855 3.794794 2.540172 6 1 0 4.222324 2.075100 2.400358 7 6 0 2.732462 2.880098 1.058351 8 1 0 3.417622 3.279952 0.317164 9 1 0 1.885016 3.555034 1.112682 10 6 0 2.248416 1.495427 0.556347 11 1 0 1.914813 1.600350 -0.470930 12 1 0 3.095118 0.814226 0.553824 13 6 0 1.123361 0.906784 1.375531 14 1 0 1.382937 0.553083 2.355611 15 6 0 -0.124491 0.821156 0.961498 16 1 0 -0.898274 0.403994 1.577666 17 1 0 -0.423507 1.161448 -0.013286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073247 0.000000 3 H 1.074515 1.842463 0.000000 4 C 1.507524 2.248330 2.245987 0.000000 5 H 2.128771 2.789853 2.665898 1.091261 0.000000 6 H 2.136967 3.068553 2.519474 1.086732 1.740038 7 C 2.566707 2.787379 3.548465 1.545769 2.152012 8 H 3.460375 3.772864 4.361888 2.147436 2.354218 9 H 2.738613 2.550867 3.801455 2.166409 2.560289 10 C 3.277245 3.438646 4.172074 2.605199 3.504240 11 H 4.260477 4.291186 5.207245 3.510070 4.268163 12 H 3.603865 4.031454 4.313302 2.787400 3.693575 13 C 3.173682 3.051540 3.976512 3.215911 4.237211 14 H 2.708707 2.722114 3.287175 3.099592 4.168372 15 C 4.186889 3.775433 5.006268 4.371823 5.321675 16 H 4.592714 4.069430 5.280339 5.070565 6.032100 17 H 4.919844 4.474868 5.833143 4.886369 5.744063 6 7 8 9 10 6 H 0.000000 7 C 2.160716 0.000000 8 H 2.537502 1.085673 0.000000 9 H 3.051446 1.084737 1.748543 0.000000 10 C 2.762736 1.550362 2.146807 2.164151 0.000000 11 H 3.714066 2.155227 2.387590 2.515850 1.085171 12 H 2.504014 2.157289 2.497963 3.047736 1.086713 13 C 3.466815 2.565887 3.466367 2.768110 1.511063 14 H 3.221903 2.986486 3.966235 3.287653 2.207808 15 C 4.747367 3.522897 4.359748 3.396330 2.499895 16 H 5.448847 4.425270 5.337317 4.229889 3.483672 17 H 5.314525 3.749973 4.399037 3.510888 2.752307 11 12 13 14 15 11 H 0.000000 12 H 1.749637 0.000000 13 C 2.125288 2.138129 0.000000 14 H 3.060881 2.499239 1.073797 0.000000 15 C 2.611083 3.245324 1.317531 2.070688 0.000000 16 H 3.679873 4.142912 2.093003 2.414818 1.073511 17 H 2.422770 3.580907 2.094389 3.040561 1.074901 16 17 16 H 0.000000 17 H 1.824902 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.653823 -1.334046 -0.071580 2 1 0 -1.082289 -1.712667 -0.897324 3 1 0 -2.274560 -2.021598 0.472975 4 6 0 -1.841948 0.151301 0.104438 5 1 0 -2.767153 0.452264 -0.389797 6 1 0 -1.974249 0.384406 1.157598 7 6 0 -0.690683 1.012679 -0.463028 8 1 0 -1.034586 2.040906 -0.519291 9 1 0 -0.460136 0.693095 -1.473655 10 6 0 0.607194 0.994014 0.384786 11 1 0 1.277941 1.756423 0.002125 12 1 0 0.355855 1.266957 1.406195 13 6 0 1.325409 -0.335413 0.374705 14 1 0 0.858236 -1.132805 0.921475 15 6 0 2.456126 -0.558520 -0.263723 16 1 0 2.931444 -1.521022 -0.254298 17 1 0 2.955848 0.213948 -0.819587 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8071249 2.1774090 1.7556013 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 227.4781911242 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 1.02D-02 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\react_gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002313 0.000891 0.001321 Ang= -0.32 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7700 S= 0.5099 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 and R2 ints in memory in canonical form, NReq=9440222. 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(UHF) = -232.247912728 A.U. after 18 cycles NFock= 18 Conv=0.26D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7689 S= 0.5094 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7689, after 0.7503 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022002 0.000195758 0.000109113 2 1 -0.000176406 0.000480474 -0.000012406 3 1 -0.000155810 -0.000376608 -0.000065904 4 6 0.000360178 -0.000502351 -0.000568280 5 1 -0.000359821 -0.000054721 -0.000186223 6 1 0.000225784 -0.000061991 0.000103851 7 6 -0.000107256 0.000080409 0.000578705 8 1 -0.000105528 0.000090745 -0.000155376 9 1 -0.000160798 0.000013015 0.000079104 10 6 -0.000029981 -0.000207899 0.000065871 11 1 0.000235253 0.000133469 -0.000106609 12 1 -0.000051426 -0.000026264 0.000132349 13 6 -0.000062532 0.000340933 -0.000087816 14 1 0.000235889 -0.000018190 0.000124347 15 6 0.000244112 -0.000136325 0.000001805 16 1 -0.000019937 0.000009551 -0.000016377 17 1 -0.000093724 0.000039994 0.000003844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578705 RMS 0.000212002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000673310 RMS 0.000189350 Search for a local minimum. Step number 12 out of a maximum of 89 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 9 10 11 12 DE= -5.85D-05 DEPred=-4.52D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 4.0363D+00 4.5765D-01 Trust test= 1.29D+00 RLast= 1.53D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00172 0.00215 0.00426 0.00808 0.01284 Eigenvalues --- 0.01798 0.02702 0.02905 0.04061 0.04473 Eigenvalues --- 0.04759 0.05201 0.05926 0.08045 0.08694 Eigenvalues --- 0.09901 0.10309 0.10612 0.12499 0.13406 Eigenvalues --- 0.14927 0.15775 0.15945 0.15993 0.16252 Eigenvalues --- 0.19471 0.21638 0.24946 0.28126 0.28592 Eigenvalues --- 0.31769 0.36425 0.37175 0.37213 0.37230 Eigenvalues --- 0.37230 0.37262 0.37272 0.37356 0.37554 Eigenvalues --- 0.37691 0.38049 0.41721 0.46567 0.54562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.56307013D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50666 -0.37718 -0.23347 -0.06225 0.16624 Iteration 1 RMS(Cart)= 0.01628131 RMS(Int)= 0.00027052 Iteration 2 RMS(Cart)= 0.00023734 RMS(Int)= 0.00011459 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00011459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02814 0.00032 0.00107 0.00046 0.00153 2.02968 R2 2.03054 -0.00003 -0.00014 0.00032 0.00018 2.03072 R3 2.84881 0.00019 -0.00083 0.00155 0.00069 2.84949 R4 2.06219 -0.00024 -0.00109 0.00057 -0.00052 2.06167 R5 2.05363 0.00020 0.00055 -0.00027 0.00028 2.05391 R6 2.92108 -0.00060 -0.00210 0.00029 -0.00178 2.91930 R7 2.05162 0.00007 -0.00039 0.00055 0.00016 2.05178 R8 2.04986 0.00014 0.00143 -0.00060 0.00083 2.05069 R9 2.92976 -0.00030 -0.00135 0.00099 -0.00036 2.92940 R10 2.05068 0.00004 0.00030 -0.00004 0.00026 2.05094 R11 2.05359 -0.00002 -0.00022 0.00017 -0.00005 2.05354 R12 2.85550 -0.00030 -0.00066 -0.00032 -0.00098 2.85452 R13 2.02918 0.00018 0.00001 0.00029 0.00030 2.02948 R14 2.48977 -0.00011 0.00030 -0.00084 -0.00054 2.48923 R15 2.02864 0.00000 0.00004 0.00001 0.00006 2.02870 R16 2.03127 0.00004 0.00009 0.00002 0.00012 2.03139 A1 2.06215 0.00002 -0.00283 -0.00087 -0.00376 2.05839 A2 2.09888 -0.00012 -0.00386 -0.00116 -0.00500 2.09388 A3 2.09347 0.00009 0.00093 -0.00019 0.00066 2.09412 A4 1.90145 0.00012 -0.00112 0.00083 -0.00011 1.90133 A5 1.91738 0.00025 0.00009 0.00057 0.00040 1.91779 A6 1.85098 -0.00007 0.00110 -0.00040 0.00075 1.85174 A7 1.88757 -0.00011 -0.00085 0.00050 -0.00044 1.88713 A8 1.90383 0.00039 0.00032 0.00010 0.00042 1.90424 A9 1.88690 0.00030 0.00063 0.00148 0.00211 1.88901 A10 1.91362 0.00011 0.00179 -0.00089 0.00111 1.91473 A11 1.99987 -0.00054 -0.00050 -0.00211 -0.00269 1.99718 A12 1.87347 -0.00001 -0.00152 0.00067 -0.00062 1.87285 A13 1.88065 -0.00005 0.00179 -0.00032 0.00131 1.88196 A14 1.90500 0.00022 -0.00225 0.00134 -0.00108 1.90392 A15 1.89246 -0.00006 0.00089 0.00020 0.00107 1.89353 A16 1.89372 0.00010 0.00191 -0.00108 0.00085 1.89457 A17 1.98760 -0.00031 -0.00456 0.00053 -0.00402 1.98358 A18 1.87332 -0.00003 0.00022 0.00018 0.00040 1.87373 A19 1.89862 0.00036 -0.00020 0.00217 0.00196 1.90058 A20 1.91471 -0.00005 0.00195 -0.00199 -0.00003 1.91468 A21 2.02990 -0.00030 0.00035 -0.00144 -0.00111 2.02879 A22 2.16533 0.00019 0.00013 0.00072 0.00084 2.16618 A23 2.08790 0.00011 -0.00046 0.00073 0.00025 2.08815 A24 2.12652 -0.00002 0.00017 -0.00012 0.00004 2.12657 A25 2.12689 0.00009 0.00052 0.00022 0.00074 2.12763 A26 2.02977 -0.00007 -0.00067 -0.00010 -0.00077 2.02899 A27 3.78901 0.00001 -0.00197 0.00133 -0.00055 3.78846 A28 4.10307 0.00067 0.00066 0.00103 0.00148 4.10455 D1 1.61578 -0.00013 -0.02677 -0.02239 -0.04906 1.56672 D2 -2.64676 -0.00001 -0.02604 -0.02208 -0.04800 -2.69475 D3 -1.26612 -0.00013 -0.00243 -0.01242 -0.01482 -1.28094 D4 0.75452 -0.00001 -0.00169 -0.01210 -0.01375 0.74077 D5 2.34583 -0.00023 -0.03458 -0.01632 -0.05132 2.29452 D6 0.36322 -0.00012 -0.03076 -0.01753 -0.04808 0.31515 D7 -1.53953 -0.00027 -0.02777 -0.01862 -0.04644 -1.58598 D8 -0.81496 -0.00012 -0.01430 -0.01967 -0.03432 -0.84928 D9 -2.79757 -0.00002 -0.01047 -0.02089 -0.03108 -2.82865 D10 1.58286 -0.00017 -0.00748 -0.02198 -0.02944 1.55342 D11 0.76733 0.00015 -0.00790 0.00216 -0.00542 0.76191 D12 -1.26993 -0.00006 -0.00744 0.00101 -0.00648 -1.27641 D13 2.86453 -0.00005 -0.00551 0.00146 -0.00397 2.86056 D14 -1.23838 0.00010 -0.00893 0.00232 -0.00629 -1.24467 D15 3.00755 -0.00012 -0.00847 0.00116 -0.00735 3.00020 D16 0.85883 -0.00010 -0.00653 0.00162 -0.00484 0.85398 D17 -2.96827 0.00005 0.00616 0.00815 0.01439 -2.95388 D18 -0.93890 0.00004 0.00792 0.00790 0.01591 -0.92299 D19 1.19878 -0.00016 0.00880 0.00489 0.01377 1.21255 D20 -0.86760 0.00004 0.00792 0.00846 0.01629 -0.85131 D21 1.16178 0.00003 0.00968 0.00820 0.01781 1.17958 D22 -2.98373 -0.00017 0.01056 0.00520 0.01567 -2.96806 D23 1.16156 0.00012 0.00591 0.00979 0.01570 1.17726 D24 -3.09225 0.00011 0.00767 0.00953 0.01722 -3.07504 D25 -0.95458 -0.00009 0.00855 0.00653 0.01508 -0.93950 D26 -1.25289 0.00003 0.01342 0.00317 0.01660 -1.23628 D27 1.87756 0.00007 0.01160 0.00390 0.01551 1.89306 D28 2.91759 0.00005 0.01550 0.00100 0.01649 2.93409 D29 -0.23515 0.00009 0.01367 0.00173 0.01540 -0.21975 D30 0.87323 -0.00010 0.01423 0.00066 0.01489 0.88812 D31 -2.27952 -0.00005 0.01241 0.00139 0.01379 -2.26572 D32 -3.13139 -0.00002 0.00213 0.00059 0.00271 -3.12867 D33 0.01454 -0.00007 0.00144 -0.00253 -0.00109 0.01345 D34 -0.00129 0.00003 0.00025 0.00133 0.00158 0.00028 D35 -3.13855 -0.00003 -0.00044 -0.00179 -0.00223 -3.14078 Item Value Threshold Converged? Maximum Force 0.000673 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.069688 0.001800 NO RMS Displacement 0.016317 0.001200 NO Predicted change in Energy=-2.390561D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.562454 2.643760 3.610716 2 1 0 1.556382 3.019416 3.593332 3 1 0 2.983056 2.374776 4.562308 4 6 0 3.463679 2.848554 2.419257 5 1 0 3.998789 3.791849 2.538037 6 1 0 4.223802 2.072130 2.392983 7 6 0 2.727327 2.881409 1.061615 8 1 0 3.404958 3.288628 0.317401 9 1 0 1.875585 3.550981 1.123422 10 6 0 2.247399 1.495788 0.558866 11 1 0 1.920824 1.597518 -0.471131 12 1 0 3.093414 0.813800 0.564854 13 6 0 1.117710 0.913044 1.374931 14 1 0 1.369840 0.577962 2.363632 15 6 0 -0.125016 0.812143 0.949978 16 1 0 -0.902687 0.401856 1.565921 17 1 0 -0.417420 1.135327 -0.032670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074058 0.000000 3 H 1.074610 1.841161 0.000000 4 C 1.507887 2.246203 2.246805 0.000000 5 H 2.128804 2.770496 2.671606 1.090988 0.000000 6 H 2.137689 3.074625 2.517343 1.086882 1.740432 7 C 2.565459 2.792804 3.546397 1.544826 2.150660 8 H 3.460000 3.771132 4.362610 2.148235 2.353103 9 H 2.735228 2.546548 3.799459 2.166710 2.562645 10 C 3.275804 3.465102 4.164296 2.601994 3.500912 11 H 4.262369 4.321397 5.202690 3.507113 4.264753 12 H 3.592763 4.049554 4.292839 2.777792 3.685367 13 C 3.175122 3.090395 3.971846 3.215648 4.235676 14 H 2.691667 2.740011 3.265760 3.089150 4.155822 15 C 4.202004 3.832293 5.015064 4.380009 5.329760 16 H 4.605923 4.124202 5.288644 5.077369 6.038338 17 H 4.942599 4.538015 5.849214 4.900003 5.759214 6 7 8 9 10 6 H 0.000000 7 C 2.160304 0.000000 8 H 2.541342 1.085756 0.000000 9 H 3.051706 1.085177 1.748565 0.000000 10 C 2.757231 1.550173 2.147679 2.163513 0.000000 11 H 3.705687 2.155953 2.384175 2.522035 1.085308 12 H 2.490627 2.157730 2.506605 3.047501 1.086685 13 C 3.468100 2.561932 3.463131 2.756146 1.510546 14 H 3.221568 2.973868 3.959353 3.260788 2.206738 15 C 4.752057 3.525647 4.358193 3.396133 2.499739 16 H 5.454790 4.424875 5.333673 4.222747 3.483373 17 H 5.319994 3.759747 4.401117 3.525593 2.753381 11 12 13 14 15 11 H 0.000000 12 H 1.749985 0.000000 13 C 2.126368 2.137634 0.000000 14 H 3.062509 2.502384 1.073955 0.000000 15 C 2.611863 3.241391 1.317244 2.070712 0.000000 16 H 3.681223 4.140127 2.092796 2.414898 1.073542 17 H 2.423480 3.575804 2.094606 3.040923 1.074963 16 17 16 H 0.000000 17 H 1.824543 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.661498 -1.329565 -0.068495 2 1 0 -1.129778 -1.709044 -0.921061 3 1 0 -2.275839 -2.014031 0.487272 4 6 0 -1.841834 0.157272 0.106201 5 1 0 -2.765663 0.462323 -0.387497 6 1 0 -1.971041 0.392706 1.159381 7 6 0 -0.687470 1.010490 -0.464719 8 1 0 -1.025731 2.040206 -0.528976 9 1 0 -0.454850 0.683598 -1.473004 10 6 0 0.607751 0.988661 0.386728 11 1 0 1.278583 1.755421 0.012617 12 1 0 0.353323 1.251644 1.409953 13 6 0 1.324366 -0.340915 0.365774 14 1 0 0.846461 -1.146264 0.891511 15 6 0 2.464320 -0.555962 -0.258239 16 1 0 2.936541 -1.520068 -0.258955 17 1 0 2.974173 0.223625 -0.794746 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8363320 2.1699237 1.7522790 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 227.4705411514 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 1.02D-02 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\react_gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000729 0.000118 0.001003 Ang= -0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7689 S= 0.5094 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 and R2 ints in memory in canonical form, NReq=9440222. 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(UHF) = -232.247954614 A.U. after 18 cycles NFock= 18 Conv=0.20D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7682 S= 0.5091 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7682, after 0.7503 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000237992 0.000869556 0.000151571 2 1 0.000070026 0.000118187 -0.000067512 3 1 -0.000033896 -0.000542913 -0.000162494 4 6 0.000650847 -0.000633559 -0.000131742 5 1 -0.000213442 0.000121313 -0.000009731 6 1 0.000059283 0.000121540 0.000120615 7 6 -0.000508474 0.000122748 -0.000026765 8 1 0.000017777 -0.000011737 0.000016187 9 1 0.000145987 -0.000078649 0.000092310 10 6 -0.000139710 -0.000057360 -0.000019760 11 1 0.000119457 0.000028046 0.000048774 12 1 0.000033735 0.000028703 0.000057142 13 6 0.000002936 -0.000028915 -0.000002608 14 1 0.000161678 -0.000030759 -0.000020713 15 6 -0.000183943 0.000111401 -0.000006291 16 1 0.000035487 -0.000097911 -0.000027544 17 1 0.000020245 -0.000039693 -0.000011439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869556 RMS 0.000224147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000510967 RMS 0.000118860 Search for a local minimum. Step number 13 out of a maximum of 89 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 9 10 11 12 13 DE= -4.19D-05 DEPred=-2.39D-05 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 4.0363D+00 4.1602D-01 Trust test= 1.75D+00 RLast= 1.39D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00133 0.00189 0.00355 0.00954 0.01275 Eigenvalues --- 0.01807 0.02702 0.02910 0.04171 0.04513 Eigenvalues --- 0.04644 0.05123 0.05941 0.08219 0.08566 Eigenvalues --- 0.09795 0.10170 0.10612 0.12348 0.13188 Eigenvalues --- 0.14855 0.15690 0.15962 0.16003 0.16127 Eigenvalues --- 0.19534 0.21524 0.25503 0.28146 0.28592 Eigenvalues --- 0.32193 0.36500 0.37178 0.37224 0.37229 Eigenvalues --- 0.37234 0.37251 0.37281 0.37294 0.37602 Eigenvalues --- 0.37692 0.38305 0.44024 0.46624 0.54636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.85912867D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60278 -0.57105 -0.24924 0.15134 0.06617 Iteration 1 RMS(Cart)= 0.01475535 RMS(Int)= 0.00020784 Iteration 2 RMS(Cart)= 0.00020088 RMS(Int)= 0.00006525 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02968 -0.00002 0.00094 -0.00012 0.00082 2.03050 R2 2.03072 -0.00002 0.00000 0.00002 0.00002 2.03074 R3 2.84949 0.00002 0.00061 -0.00027 0.00034 2.84983 R4 2.06167 0.00000 -0.00050 0.00009 -0.00041 2.06126 R5 2.05391 -0.00005 0.00031 -0.00050 -0.00019 2.05372 R6 2.91930 0.00003 -0.00095 0.00037 -0.00058 2.91872 R7 2.05178 0.00000 0.00013 -0.00020 -0.00007 2.05171 R8 2.05069 -0.00016 0.00051 -0.00047 0.00005 2.05073 R9 2.92940 0.00006 -0.00046 0.00024 -0.00022 2.92918 R10 2.05094 -0.00008 0.00019 -0.00029 -0.00011 2.05083 R11 2.05354 0.00001 -0.00008 0.00007 0.00000 2.05353 R12 2.85452 -0.00003 -0.00073 0.00017 -0.00056 2.85396 R13 2.02948 0.00003 0.00032 -0.00012 0.00019 2.02967 R14 2.48923 0.00014 -0.00045 0.00064 0.00019 2.48942 R15 2.02870 0.00000 0.00003 0.00000 0.00003 2.02874 R16 2.03139 -0.00001 0.00008 -0.00006 0.00002 2.03140 A1 2.05839 0.00017 -0.00166 0.00047 -0.00087 2.05752 A2 2.09388 -0.00002 -0.00292 -0.00064 -0.00324 2.09064 A3 2.09412 -0.00013 0.00100 0.00016 0.00146 2.09558 A4 1.90133 -0.00003 -0.00041 -0.00084 -0.00122 1.90011 A5 1.91779 0.00022 0.00008 0.00092 0.00094 1.91873 A6 1.85174 -0.00007 0.00083 0.00119 0.00203 1.85377 A7 1.88713 0.00001 0.00064 -0.00011 0.00052 1.88765 A8 1.90424 0.00029 0.00052 0.00074 0.00126 1.90550 A9 1.88901 0.00002 0.00225 -0.00075 0.00151 1.89052 A10 1.91473 -0.00008 0.00079 -0.00089 -0.00006 1.91467 A11 1.99718 -0.00001 -0.00217 0.00032 -0.00186 1.99532 A12 1.87285 0.00009 -0.00034 0.00018 -0.00012 1.87273 A13 1.88196 -0.00017 0.00042 0.00048 0.00087 1.88283 A14 1.90392 0.00015 -0.00083 0.00066 -0.00022 1.90370 A15 1.89353 -0.00014 0.00107 0.00008 0.00116 1.89469 A16 1.89457 -0.00015 -0.00016 -0.00070 -0.00087 1.89371 A17 1.98358 0.00037 -0.00279 0.00122 -0.00157 1.98200 A18 1.87373 0.00005 0.00032 -0.00014 0.00018 1.87391 A19 1.90058 0.00000 0.00217 -0.00060 0.00157 1.90215 A20 1.91468 -0.00015 -0.00044 0.00008 -0.00037 1.91431 A21 2.02879 -0.00021 -0.00109 -0.00051 -0.00159 2.02720 A22 2.16618 0.00012 0.00092 0.00014 0.00106 2.16724 A23 2.08815 0.00009 0.00016 0.00036 0.00053 2.08868 A24 2.12657 -0.00002 -0.00001 0.00000 0.00000 2.12657 A25 2.12763 0.00000 0.00049 -0.00022 0.00027 2.12790 A26 2.02899 0.00002 -0.00049 0.00022 -0.00028 2.02872 A27 3.78846 -0.00002 0.00023 -0.00095 -0.00070 3.78776 A28 4.10455 0.00051 0.00168 0.00271 0.00435 4.10890 D1 1.56672 -0.00003 -0.01756 -0.01649 -0.03407 1.53265 D2 -2.69475 -0.00002 -0.01675 -0.01503 -0.03180 -2.72655 D3 -1.28094 -0.00015 -0.00728 -0.01652 -0.02376 -1.30470 D4 0.74077 -0.00013 -0.00648 -0.01507 -0.02150 0.71928 D5 2.29452 -0.00014 -0.03564 -0.01049 -0.04621 2.24830 D6 0.31515 0.00002 -0.02846 -0.01016 -0.03857 0.27657 D7 -1.58598 -0.00007 -0.02633 -0.01069 -0.03705 -1.62302 D8 -0.84928 -0.00021 -0.03357 -0.02441 -0.05804 -0.90732 D9 -2.82865 -0.00005 -0.02639 -0.02408 -0.05040 -2.87904 D10 1.55342 -0.00014 -0.02426 -0.02461 -0.04887 1.50455 D11 0.76191 0.00012 -0.01293 0.00362 -0.00926 0.75265 D12 -1.27641 0.00004 -0.01424 0.00431 -0.00994 -1.28635 D13 2.86056 -0.00008 -0.01219 0.00390 -0.00827 2.85229 D14 -1.24467 0.00004 -0.01453 0.00188 -0.01259 -1.25726 D15 3.00020 -0.00004 -0.01584 0.00258 -0.01327 2.98693 D16 0.85398 -0.00016 -0.01379 0.00216 -0.01160 0.84238 D17 -2.95388 0.00010 0.00338 0.00437 0.00777 -2.94611 D18 -0.92299 0.00000 0.00424 0.00387 0.00813 -0.91486 D19 1.21255 -0.00005 0.00167 0.00428 0.00597 1.21852 D20 -0.85131 -0.00001 0.00516 0.00397 0.00911 -0.84219 D21 1.17958 -0.00010 0.00602 0.00347 0.00948 1.18906 D22 -2.96806 -0.00015 0.00345 0.00388 0.00731 -2.96074 D23 1.17726 0.00009 0.00454 0.00479 0.00933 1.18659 D24 -3.07504 0.00000 0.00541 0.00430 0.00970 -3.06534 D25 -0.93950 -0.00006 0.00283 0.00470 0.00753 -0.93196 D26 -1.23628 0.00000 0.01260 0.00468 0.01728 -1.21900 D27 1.89306 0.00007 0.01400 0.00348 0.01748 1.91055 D28 2.93409 -0.00006 0.01151 0.00420 0.01572 2.94981 D29 -0.21975 0.00000 0.01292 0.00300 0.01592 -0.20383 D30 0.88812 -0.00005 0.01013 0.00467 0.01480 0.90292 D31 -2.26572 0.00002 0.01153 0.00347 0.01500 -2.25072 D32 -3.12867 -0.00012 -0.00047 -0.00115 -0.00162 -3.13029 D33 0.01345 0.00000 -0.00078 0.00153 0.00075 0.01420 D34 0.00028 -0.00006 0.00097 -0.00239 -0.00142 -0.00114 D35 -3.14078 0.00007 0.00066 0.00028 0.00094 -3.13983 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.077406 0.001800 NO RMS Displacement 0.014759 0.001200 NO Predicted change in Energy=-1.778563D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.565136 2.648140 3.611625 2 1 0 1.572897 3.060377 3.604130 3 1 0 2.980775 2.355668 4.558469 4 6 0 3.466829 2.844221 2.418829 5 1 0 4.008880 3.783374 2.536987 6 1 0 4.219596 2.060867 2.390621 7 6 0 2.724876 2.883886 1.064771 8 1 0 3.397618 3.296186 0.318978 9 1 0 1.872069 3.551381 1.134298 10 6 0 2.244703 1.499553 0.559075 11 1 0 1.920526 1.601752 -0.471575 12 1 0 3.090415 0.817213 0.566955 13 6 0 1.114248 0.917918 1.374322 14 1 0 1.363834 0.597273 2.368552 15 6 0 -0.125121 0.801283 0.943329 16 1 0 -0.902731 0.390830 1.559269 17 1 0 -0.414453 1.109020 -0.045180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074492 0.000000 3 H 1.074621 1.841059 0.000000 4 C 1.508066 2.244692 2.247886 0.000000 5 H 2.127910 2.756000 2.679876 1.090774 0.000000 6 H 2.138452 3.078415 2.514189 1.086783 1.741509 7 C 2.562725 2.794021 3.542658 1.544520 2.150620 8 H 3.457530 3.765294 4.362524 2.149054 2.351714 9 H 2.726415 2.535875 3.792613 2.166416 2.566578 10 C 3.277193 3.487099 4.155706 2.600079 3.498613 11 H 4.264149 4.342788 5.195561 3.505598 4.262879 12 H 3.591410 4.069285 4.279141 2.771261 3.677324 13 C 3.178722 3.126106 3.961040 3.215009 4.235744 14 H 2.682240 2.763557 3.240708 3.077969 4.144379 15 C 4.215231 3.881577 5.013177 4.387802 5.340654 16 H 4.618844 4.175725 5.285585 5.084391 6.048902 17 H 4.961760 4.590732 5.854510 4.913920 5.778030 6 7 8 9 10 6 H 0.000000 7 C 2.160886 0.000000 8 H 2.548208 1.085716 0.000000 9 H 3.051371 1.085202 1.748477 0.000000 10 C 2.751333 1.550056 2.148196 2.163270 0.000000 11 H 3.699821 2.156665 2.382830 2.526307 1.085253 12 H 2.479411 2.156984 2.510214 3.046625 1.086683 13 C 3.461558 2.560269 3.461747 2.750825 1.510251 14 H 3.209045 2.963255 3.952361 3.241673 2.205504 15 C 4.749502 3.531921 4.361656 3.404156 2.500260 16 H 5.451459 4.429379 5.335955 4.227198 3.483676 17 H 5.321047 3.773265 4.410010 3.547461 2.754768 11 12 13 14 15 11 H 0.000000 12 H 1.750053 0.000000 13 C 2.127216 2.137105 0.000000 14 H 3.063528 2.505036 1.074058 0.000000 15 C 2.612924 3.237527 1.317344 2.071200 0.000000 16 H 3.682586 4.136630 2.092900 2.415549 1.073560 17 H 2.424195 3.569868 2.094858 3.041429 1.074971 16 17 16 H 0.000000 17 H 1.824409 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.668251 -1.326302 -0.070741 2 1 0 -1.171093 -1.701319 -0.946372 3 1 0 -2.265152 -2.012891 0.501197 4 6 0 -1.841725 0.160408 0.113283 5 1 0 -2.768038 0.470241 -0.372242 6 1 0 -1.960098 0.391849 1.168518 7 6 0 -0.687921 1.008319 -0.465789 8 1 0 -1.023280 2.038582 -0.535597 9 1 0 -0.458345 0.674755 -1.472612 10 6 0 0.608831 0.986470 0.383110 11 1 0 1.278738 1.754554 0.010224 12 1 0 0.355013 1.246705 1.407187 13 6 0 1.324065 -0.343453 0.358590 14 1 0 0.837240 -1.152259 0.870873 15 6 0 2.471873 -0.555191 -0.252228 16 1 0 2.942882 -1.519907 -0.254287 17 1 0 2.990905 0.228180 -0.774242 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8585849 2.1628241 1.7484310 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 227.4363614861 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 1.02D-02 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\react_gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000307 -0.000251 0.000546 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7682 S= 0.5091 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 and R2 ints in memory in canonical form, NReq=9440222. 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(UHF) = -232.247983810 A.U. after 18 cycles NFock= 18 Conv=0.70D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7681 S= 0.5090 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7681, after 0.7503 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000250400 0.000994145 0.000278955 2 1 0.000191750 -0.000101958 -0.000041617 3 1 -0.000023234 -0.000555693 -0.000187703 4 6 0.000325646 -0.000585781 0.000233008 5 1 0.000003809 0.000173712 -0.000055832 6 1 0.000053617 0.000251297 0.000105859 7 6 -0.000535861 0.000143731 -0.000388441 8 1 0.000091732 -0.000079775 0.000032803 9 1 0.000214357 -0.000018179 0.000040808 10 6 -0.000096889 0.000029741 0.000011872 11 1 0.000002996 -0.000000262 0.000064800 12 1 0.000043102 -0.000033525 -0.000024101 13 6 -0.000152897 -0.000153798 0.000004141 14 1 0.000028303 -0.000043430 -0.000072690 15 6 0.000006872 -0.000035894 -0.000037658 16 1 0.000049044 -0.000023987 0.000016138 17 1 0.000048052 0.000039655 0.000019658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994145 RMS 0.000231884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000567832 RMS 0.000127330 Search for a local minimum. Step number 14 out of a maximum of 89 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 10 11 12 13 14 DE= -2.92D-05 DEPred=-1.78D-05 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 4.0363D+00 4.1846D-01 Trust test= 1.64D+00 RLast= 1.39D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00081 0.00184 0.00322 0.00999 0.01288 Eigenvalues --- 0.01809 0.02698 0.02965 0.04093 0.04434 Eigenvalues --- 0.04683 0.05139 0.05941 0.07915 0.08644 Eigenvalues --- 0.09841 0.10150 0.10594 0.12082 0.13172 Eigenvalues --- 0.15005 0.15620 0.15954 0.15997 0.16064 Eigenvalues --- 0.19497 0.21598 0.24242 0.28129 0.28595 Eigenvalues --- 0.32421 0.36620 0.37182 0.37221 0.37231 Eigenvalues --- 0.37232 0.37265 0.37282 0.37356 0.37605 Eigenvalues --- 0.37693 0.38286 0.46540 0.48821 0.54945 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.42265832D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78884 -0.68508 -0.21993 0.06102 0.05515 Iteration 1 RMS(Cart)= 0.01547880 RMS(Int)= 0.00033044 Iteration 2 RMS(Cart)= 0.00030908 RMS(Int)= 0.00005668 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00005668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03050 -0.00022 0.00065 -0.00026 0.00039 2.03089 R2 2.03074 -0.00002 -0.00001 -0.00009 -0.00011 2.03063 R3 2.84983 0.00007 0.00062 -0.00008 0.00052 2.85035 R4 2.06126 0.00015 -0.00036 0.00031 -0.00006 2.06121 R5 2.05372 -0.00015 -0.00009 -0.00042 -0.00050 2.05322 R6 2.91872 0.00040 -0.00056 0.00120 0.00066 2.91938 R7 2.05171 0.00000 0.00000 -0.00005 -0.00005 2.05166 R8 2.05073 -0.00018 -0.00002 -0.00007 -0.00009 2.05064 R9 2.92918 0.00023 -0.00013 0.00014 0.00001 2.92919 R10 2.05083 -0.00006 -0.00011 0.00003 -0.00008 2.05075 R11 2.05353 0.00005 0.00004 0.00012 0.00016 2.05369 R12 2.85396 0.00006 -0.00060 0.00002 -0.00058 2.85338 R13 2.02967 -0.00005 0.00024 -0.00007 0.00017 2.02984 R14 2.48942 -0.00010 0.00007 -0.00035 -0.00028 2.48914 R15 2.02874 -0.00002 0.00003 -0.00005 -0.00002 2.02871 R16 2.03140 -0.00002 0.00002 -0.00003 -0.00001 2.03139 A1 2.05752 0.00016 -0.00028 0.00042 0.00029 2.05781 A2 2.09064 0.00006 -0.00233 -0.00022 -0.00239 2.08825 A3 2.09558 -0.00018 0.00139 0.00030 0.00199 2.09757 A4 1.90011 -0.00004 -0.00103 0.00095 -0.00008 1.90003 A5 1.91873 0.00007 0.00109 -0.00019 0.00095 1.91968 A6 1.85377 -0.00006 0.00154 -0.00051 0.00103 1.85479 A7 1.88765 -0.00004 0.00058 -0.00045 0.00024 1.88789 A8 1.90550 0.00010 0.00116 -0.00013 0.00095 1.90645 A9 1.89052 -0.00008 0.00165 -0.00044 0.00122 1.89174 A10 1.91467 -0.00014 -0.00017 -0.00014 -0.00030 1.91436 A11 1.99532 0.00023 -0.00207 0.00024 -0.00187 1.99345 A12 1.87273 0.00008 0.00005 0.00018 0.00022 1.87295 A13 1.88283 -0.00019 0.00042 -0.00046 -0.00003 1.88280 A14 1.90370 0.00009 0.00026 0.00061 0.00088 1.90458 A15 1.89469 -0.00018 0.00099 -0.00043 0.00057 1.89526 A16 1.89371 -0.00014 -0.00103 0.00041 -0.00062 1.89308 A17 1.98200 0.00057 -0.00117 0.00069 -0.00048 1.98152 A18 1.87391 0.00007 0.00019 -0.00025 -0.00006 1.87384 A19 1.90215 -0.00014 0.00187 -0.00049 0.00139 1.90354 A20 1.91431 -0.00020 -0.00077 0.00002 -0.00076 1.91355 A21 2.02720 -0.00001 -0.00168 0.00052 -0.00116 2.02604 A22 2.16724 -0.00003 0.00112 -0.00048 0.00064 2.16788 A23 2.08868 0.00004 0.00057 -0.00002 0.00055 2.08923 A24 2.12657 -0.00003 -0.00002 -0.00017 -0.00018 2.12638 A25 2.12790 -0.00004 0.00024 -0.00016 0.00008 2.12798 A26 2.02872 0.00007 -0.00023 0.00033 0.00010 2.02882 A27 3.78776 -0.00009 -0.00045 0.00050 0.00015 3.78792 A28 4.10890 0.00009 0.00402 -0.00065 0.00339 4.11229 D1 1.53265 -0.00001 -0.02156 -0.01692 -0.03849 1.49417 D2 -2.72655 -0.00007 -0.01969 -0.01710 -0.03677 -2.76333 D3 -1.30470 -0.00018 -0.01911 -0.01885 -0.03813 -1.34283 D4 0.71928 -0.00024 -0.01724 -0.01903 -0.03641 0.68286 D5 2.24830 0.00000 -0.03743 -0.00901 -0.04647 2.20184 D6 0.27657 0.00009 -0.02929 -0.01109 -0.04041 0.23617 D7 -1.62302 0.00002 -0.02814 -0.01202 -0.04017 -1.66319 D8 -0.90732 -0.00015 -0.05201 -0.02762 -0.07956 -0.98688 D9 -2.87904 -0.00006 -0.04387 -0.02970 -0.07350 -2.95254 D10 1.50455 -0.00013 -0.04272 -0.03063 -0.07326 1.43128 D11 0.75265 0.00001 -0.01078 0.00249 -0.00829 0.74436 D12 -1.28635 0.00003 -0.01168 0.00261 -0.00909 -1.29543 D13 2.85229 -0.00014 -0.01040 0.00175 -0.00867 2.84363 D14 -1.25726 0.00005 -0.01352 0.00341 -0.01014 -1.26740 D15 2.98693 0.00008 -0.01442 0.00353 -0.01093 2.97599 D16 0.84238 -0.00010 -0.01314 0.00267 -0.01051 0.83187 D17 -2.94611 0.00006 0.00427 0.00266 0.00692 -2.93919 D18 -0.91486 -0.00003 0.00447 0.00235 0.00682 -0.90804 D19 1.21852 0.00000 0.00194 0.00313 0.00507 1.22359 D20 -0.84219 -0.00003 0.00533 0.00192 0.00726 -0.83493 D21 1.18906 -0.00012 0.00554 0.00162 0.00715 1.19622 D22 -2.96074 -0.00009 0.00301 0.00240 0.00541 -2.95534 D23 1.18659 0.00002 0.00576 0.00221 0.00797 1.19456 D24 -3.06534 -0.00007 0.00597 0.00190 0.00786 -3.05747 D25 -0.93196 -0.00004 0.00344 0.00268 0.00612 -0.92584 D26 -1.21900 -0.00005 0.01405 -0.00054 0.01351 -1.20550 D27 1.91055 0.00000 0.01488 0.00107 0.01594 1.92649 D28 2.94981 -0.00010 0.01221 -0.00010 0.01211 2.96192 D29 -0.20383 -0.00005 0.01304 0.00151 0.01455 -0.18928 D30 0.90292 0.00002 0.01134 0.00048 0.01182 0.91474 D31 -2.25072 0.00007 0.01217 0.00209 0.01425 -2.23647 D32 -3.13029 -0.00005 -0.00168 0.00015 -0.00153 -3.13182 D33 0.01420 -0.00005 -0.00009 -0.00275 -0.00284 0.01137 D34 -0.00114 0.00000 -0.00084 0.00182 0.00097 -0.00016 D35 -3.13983 0.00000 0.00075 -0.00108 -0.00033 -3.14016 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.085918 0.001800 NO RMS Displacement 0.015506 0.001200 NO Predicted change in Energy=-1.754231D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.567041 2.654978 3.612667 2 1 0 1.591504 3.105844 3.617655 3 1 0 2.974350 2.327184 4.551464 4 6 0 3.469330 2.841977 2.418517 5 1 0 4.018651 3.777124 2.534575 6 1 0 4.215149 2.052410 2.389257 7 6 0 2.722311 2.886679 1.067003 8 1 0 3.391363 3.301682 0.319428 9 1 0 1.869373 3.553258 1.142665 10 6 0 2.241978 1.502890 0.559950 11 1 0 1.920188 1.604973 -0.471413 12 1 0 3.087493 0.820199 0.569831 13 6 0 1.110986 0.921773 1.374257 14 1 0 1.358212 0.612763 2.372848 15 6 0 -0.124613 0.789985 0.937302 16 1 0 -0.902147 0.379057 1.553001 17 1 0 -0.411072 1.086167 -0.055555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074699 0.000000 3 H 1.074564 1.841351 0.000000 4 C 1.508340 2.243611 2.249330 0.000000 5 H 2.128066 2.741299 2.694575 1.090744 0.000000 6 H 2.139177 3.082563 2.508032 1.086517 1.741944 7 C 2.560899 2.798676 3.538083 1.544871 2.151083 8 H 3.455888 3.762466 4.362761 2.150251 2.350832 9 H 2.719294 2.530409 3.787367 2.166468 2.570394 10 C 3.279032 3.513137 4.141016 2.598811 3.496834 11 H 4.266221 4.368195 5.182870 3.504528 4.261191 12 H 3.591119 4.092846 4.258780 2.766049 3.670243 13 C 3.183485 3.167633 3.942328 3.215502 4.237202 14 H 2.677510 2.796323 3.208973 3.070554 4.137302 15 C 4.228567 3.936058 5.002871 4.395577 5.351721 16 H 4.632203 4.232784 5.273823 5.091651 6.060082 17 H 4.978572 4.645630 5.850285 4.925589 5.794175 6 7 8 9 10 6 H 0.000000 7 C 2.161695 0.000000 8 H 2.554114 1.085692 0.000000 9 H 3.051099 1.085153 1.748561 0.000000 10 C 2.746223 1.550062 2.148159 2.163885 0.000000 11 H 3.694656 2.157057 2.380883 2.530542 1.085209 12 H 2.469872 2.156589 2.512528 3.046567 1.086767 13 C 3.456067 2.559615 3.460744 2.748363 1.509946 14 H 3.199210 2.955790 3.947217 3.228180 2.204534 15 C 4.747150 3.538068 4.364915 3.413771 2.500277 16 H 5.448501 4.434079 5.338321 4.233822 3.483486 17 H 5.320964 3.784187 4.416745 3.566889 2.755209 11 12 13 14 15 11 H 0.000000 12 H 1.750046 0.000000 13 C 2.127926 2.136352 0.000000 14 H 3.064330 2.506853 1.074147 0.000000 15 C 2.613407 3.233199 1.317195 2.071466 0.000000 16 H 3.683300 4.132609 2.092653 2.415780 1.073548 17 H 2.424226 3.563959 2.094767 3.041648 1.074964 16 17 16 H 0.000000 17 H 1.824449 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.675245 -1.323492 -0.074144 2 1 0 -1.217540 -1.694190 -0.973069 3 1 0 -2.243957 -2.013337 0.521984 4 6 0 -1.842075 0.162976 0.119944 5 1 0 -2.770894 0.478823 -0.356771 6 1 0 -1.950009 0.389728 1.177041 7 6 0 -0.688520 1.006909 -0.466328 8 1 0 -1.020897 2.037938 -0.538667 9 1 0 -0.463130 0.668929 -1.472571 10 6 0 0.609948 0.983838 0.379923 11 1 0 1.278758 1.753470 0.008387 12 1 0 0.357269 1.241025 1.405140 13 6 0 1.324406 -0.346082 0.351700 14 1 0 0.831131 -1.157931 0.853072 15 6 0 2.479098 -0.553872 -0.247059 16 1 0 2.949466 -1.518883 -0.250723 17 1 0 3.004130 0.232761 -0.758036 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8769837 2.1554702 1.7444517 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 227.3777806188 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 1.02D-02 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\react_gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000514 -0.000406 0.000441 Ang= -0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7681 S= 0.5090 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 and R2 ints in memory in canonical form, NReq=9440222. 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(UHF) = -232.248009813 A.U. after 18 cycles NFock= 18 Conv=0.79D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7680 S= 0.5090 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7680, after 0.7503 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049966 0.000980024 0.000234224 2 1 0.000201315 -0.000246821 -0.000021154 3 1 -0.000040135 -0.000484326 -0.000181193 4 6 0.000011190 -0.000406396 0.000396264 5 1 0.000034226 0.000176063 -0.000051508 6 1 0.000055265 0.000233508 0.000081695 7 6 -0.000318948 0.000017023 -0.000473302 8 1 0.000149965 -0.000062046 0.000092474 9 1 0.000198546 -0.000017748 -0.000045469 10 6 -0.000034227 0.000178623 0.000043718 11 1 -0.000122857 -0.000049646 0.000079433 12 1 0.000042893 -0.000004444 -0.000089726 13 6 0.000024607 -0.000367138 0.000018684 14 1 -0.000084160 -0.000001366 -0.000093495 15 6 -0.000154585 0.000086059 -0.000005763 16 1 0.000028392 -0.000025623 0.000008244 17 1 0.000058479 -0.000005747 0.000006875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980024 RMS 0.000220050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000563977 RMS 0.000141746 Search for a local minimum. Step number 15 out of a maximum of 89 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 10 11 12 13 14 15 DE= -2.60D-05 DEPred=-1.75D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 4.0363D+00 5.2203D-01 Trust test= 1.48D+00 RLast= 1.74D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00056 0.00182 0.00295 0.00903 0.01264 Eigenvalues --- 0.01845 0.02703 0.02955 0.04141 0.04460 Eigenvalues --- 0.04823 0.05199 0.05935 0.07640 0.08640 Eigenvalues --- 0.09905 0.10207 0.10617 0.12243 0.13261 Eigenvalues --- 0.14874 0.15696 0.15952 0.15997 0.16189 Eigenvalues --- 0.19478 0.21693 0.23879 0.28182 0.28580 Eigenvalues --- 0.32599 0.36602 0.37181 0.37222 0.37230 Eigenvalues --- 0.37232 0.37267 0.37280 0.37440 0.37585 Eigenvalues --- 0.37695 0.38203 0.46017 0.48227 0.54847 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.68889770D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.60101 -1.88195 -0.39086 0.79174 -0.11994 Iteration 1 RMS(Cart)= 0.01450533 RMS(Int)= 0.00068979 Iteration 2 RMS(Cart)= 0.00060360 RMS(Int)= 0.00017916 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00017915 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03089 -0.00029 -0.00049 0.00012 -0.00037 2.03052 R2 2.03063 -0.00003 -0.00026 -0.00012 -0.00038 2.03025 R3 2.85035 -0.00005 0.00005 -0.00012 -0.00018 2.85017 R4 2.06121 0.00016 0.00037 -0.00016 0.00020 2.06141 R5 2.05322 -0.00013 -0.00097 0.00030 -0.00066 2.05256 R6 2.91938 0.00047 0.00238 -0.00063 0.00186 2.92124 R7 2.05166 0.00001 -0.00018 0.00018 -0.00001 2.05165 R8 2.05064 -0.00017 -0.00061 0.00021 -0.00039 2.05025 R9 2.92919 0.00025 0.00022 -0.00021 0.00001 2.92920 R10 2.05075 -0.00004 -0.00022 0.00011 -0.00011 2.05064 R11 2.05369 0.00004 0.00024 -0.00006 0.00018 2.05387 R12 2.85338 0.00018 -0.00006 0.00014 0.00007 2.85346 R13 2.02984 -0.00011 -0.00002 -0.00004 -0.00006 2.02979 R14 2.48914 0.00005 -0.00015 0.00032 0.00017 2.48931 R15 2.02871 -0.00001 -0.00008 0.00005 -0.00003 2.02868 R16 2.03139 -0.00002 -0.00010 0.00003 -0.00007 2.03132 A1 2.05781 0.00012 0.00257 0.00014 0.00245 2.06027 A2 2.08825 0.00009 -0.00020 0.00018 -0.00016 2.08809 A3 2.09757 -0.00016 0.00220 0.00085 0.00355 2.10111 A4 1.90003 -0.00007 0.00030 0.00014 0.00042 1.90045 A5 1.91968 -0.00005 0.00070 0.00065 0.00157 1.92125 A6 1.85479 -0.00001 0.00073 -0.00003 0.00070 1.85550 A7 1.88789 -0.00007 0.00039 -0.00141 -0.00057 1.88731 A8 1.90645 -0.00005 0.00079 0.00000 0.00051 1.90697 A9 1.89174 -0.00020 0.00001 -0.00045 -0.00040 1.89134 A10 1.91436 -0.00014 -0.00100 0.00030 -0.00063 1.91373 A11 1.99345 0.00039 -0.00040 -0.00001 -0.00052 1.99294 A12 1.87295 0.00006 0.00066 -0.00020 0.00043 1.87338 A13 1.88280 -0.00010 -0.00091 0.00086 -0.00003 1.88277 A14 1.90458 -0.00003 0.00169 -0.00051 0.00120 1.90578 A15 1.89526 -0.00012 -0.00007 0.00007 -0.00001 1.89524 A16 1.89308 -0.00014 -0.00105 0.00037 -0.00068 1.89241 A17 1.98152 0.00056 0.00191 -0.00016 0.00175 1.98327 A18 1.87384 0.00007 -0.00041 0.00004 -0.00037 1.87347 A19 1.90354 -0.00025 0.00021 -0.00022 -0.00002 1.90352 A20 1.91355 -0.00014 -0.00070 -0.00008 -0.00078 1.91277 A21 2.02604 0.00010 -0.00043 0.00005 -0.00038 2.02566 A22 2.16788 -0.00007 0.00001 0.00014 0.00015 2.16803 A23 2.08923 -0.00003 0.00046 -0.00023 0.00023 2.08946 A24 2.12638 0.00000 -0.00031 0.00016 -0.00015 2.12624 A25 2.12798 -0.00005 -0.00039 0.00017 -0.00022 2.12776 A26 2.02882 0.00005 0.00071 -0.00034 0.00037 2.02918 A27 3.78792 -0.00014 0.00069 -0.00127 -0.00015 3.78777 A28 4.11229 -0.00021 0.00287 0.00010 0.00313 4.11542 D1 1.49417 0.00001 -0.02750 -0.01275 -0.04013 1.45403 D2 -2.76333 -0.00008 -0.02605 -0.01234 -0.03817 -2.80150 D3 -1.34283 -0.00019 -0.04538 -0.01716 -0.06335 -1.40618 D4 0.68286 -0.00028 -0.04393 -0.01675 -0.06138 0.62148 D5 2.20184 0.00009 -0.03129 -0.00305 -0.03446 2.16738 D6 0.23617 0.00011 -0.02709 -0.00550 -0.03270 0.20347 D7 -1.66319 0.00014 -0.02795 -0.00543 -0.03349 -1.69668 D8 -0.98688 -0.00010 -0.08673 -0.02029 -0.10671 -1.09359 D9 -2.95254 -0.00008 -0.08253 -0.02274 -0.10496 -3.05751 D10 1.43128 -0.00006 -0.08339 -0.02267 -0.10575 1.32553 D11 0.74436 -0.00007 -0.00521 0.00474 -0.00052 0.74384 D12 -1.29543 0.00004 -0.00547 0.00507 -0.00046 -1.29589 D13 2.84363 -0.00008 -0.00664 0.00550 -0.00118 2.84245 D14 -1.26740 0.00001 -0.00671 0.00555 -0.00131 -1.26871 D15 2.97599 0.00012 -0.00696 0.00587 -0.00125 2.97475 D16 0.83187 0.00000 -0.00813 0.00631 -0.00197 0.82990 D17 -2.93919 0.00001 0.00191 0.00065 0.00255 -2.93664 D18 -0.90804 -0.00005 0.00081 0.00093 0.00173 -0.90631 D19 1.22359 0.00005 0.00044 0.00098 0.00142 1.22501 D20 -0.83493 -0.00006 0.00101 0.00067 0.00169 -0.83324 D21 1.19622 -0.00012 -0.00009 0.00096 0.00088 1.19709 D22 -2.95534 -0.00002 -0.00046 0.00101 0.00056 -2.95478 D23 1.19456 -0.00005 0.00219 0.00064 0.00282 1.19739 D24 -3.05747 -0.00011 0.00109 0.00093 0.00201 -3.05546 D25 -0.92584 -0.00002 0.00072 0.00098 0.00169 -0.92415 D26 -1.20550 -0.00004 0.00630 -0.00171 0.00460 -1.20090 D27 1.92649 -0.00005 0.01110 -0.00666 0.00444 1.93093 D28 2.96192 -0.00008 0.00498 -0.00153 0.00345 2.96537 D29 -0.18928 -0.00010 0.00978 -0.00648 0.00330 -0.18598 D30 0.91474 0.00007 0.00576 -0.00141 0.00436 0.91909 D31 -2.23647 0.00005 0.01056 -0.00635 0.00420 -2.23226 D32 -3.13182 -0.00002 -0.00407 0.00195 -0.00212 -3.13394 D33 0.01137 0.00002 -0.00363 0.00427 0.00064 0.01201 D34 -0.00016 -0.00003 0.00088 -0.00316 -0.00228 -0.00245 D35 -3.14016 0.00001 0.00132 -0.00084 0.00048 -3.13968 Item Value Threshold Converged? Maximum Force 0.000564 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.084450 0.001800 NO RMS Displacement 0.014689 0.001200 NO Predicted change in Energy=-7.009963D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.566810 2.662770 3.611511 2 1 0 1.606752 3.144976 3.629474 3 1 0 2.958456 2.282495 4.536853 4 6 0 3.470845 2.845107 2.418079 5 1 0 4.021096 3.780158 2.531479 6 1 0 4.215193 2.054597 2.389876 7 6 0 2.721667 2.888547 1.066594 8 1 0 3.390313 3.302275 0.317954 9 1 0 1.869554 3.555746 1.143114 10 6 0 2.241042 1.503924 0.562094 11 1 0 1.920328 1.603943 -0.469744 12 1 0 3.086857 0.821479 0.573751 13 6 0 1.109912 0.922369 1.375971 14 1 0 1.356028 0.618420 2.376354 15 6 0 -0.124311 0.784727 0.936663 16 1 0 -0.901371 0.371928 1.551677 17 1 0 -0.409070 1.075481 -0.058248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074503 0.000000 3 H 1.074362 1.842367 0.000000 4 C 1.508247 2.243266 2.251284 0.000000 5 H 2.128373 2.727289 2.719140 1.090851 0.000000 6 H 2.139961 3.086988 2.498166 1.086165 1.742207 7 C 2.559602 2.806626 3.530732 1.545854 2.151597 8 H 3.454655 3.764571 4.361830 2.150816 2.350734 9 H 2.715982 2.533730 3.784752 2.166721 2.570419 10 C 3.278413 3.536127 4.113339 2.599205 3.496900 11 H 4.265642 4.390524 5.157922 3.504870 4.261042 12 H 3.590096 4.114219 4.225782 2.764790 3.668689 13 C 3.185779 3.203921 3.906179 3.218216 4.239946 14 H 2.677867 2.831370 3.163017 3.071209 4.138023 15 C 4.233674 3.977259 4.970727 4.400557 5.357279 16 H 4.638873 4.277582 5.240210 5.097404 6.066854 17 H 4.984223 4.684617 5.823407 4.931279 5.800718 6 7 8 9 10 6 H 0.000000 7 C 2.162676 0.000000 8 H 2.555385 1.085688 0.000000 9 H 3.051211 1.084946 1.748669 0.000000 10 C 2.746143 1.550065 2.148138 2.164616 0.000000 11 H 3.694175 2.157009 2.380264 2.532474 1.085151 12 H 2.468205 2.156160 2.512343 3.046673 1.086863 13 C 3.457270 2.561118 3.461731 2.750628 1.509985 14 H 3.199627 2.955320 3.946948 3.226836 2.204292 15 C 4.749284 3.541544 4.367314 3.420039 2.500488 16 H 5.450979 4.437914 5.341119 4.240477 3.483596 17 H 5.323137 3.788667 4.419893 3.575907 2.755264 11 12 13 14 15 11 H 0.000000 12 H 1.749835 0.000000 13 C 2.127905 2.135895 0.000000 14 H 3.064305 2.507266 1.074116 0.000000 15 C 2.613359 3.231820 1.317287 2.071659 0.000000 16 H 3.683204 4.130907 2.092634 2.415926 1.073530 17 H 2.423777 3.561664 2.094692 3.041671 1.074929 16 17 16 H 0.000000 17 H 1.824611 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.676654 -1.323137 -0.077971 2 1 0 -1.253597 -1.691306 -0.994503 3 1 0 -2.198710 -2.018821 0.552691 4 6 0 -1.844043 0.162328 0.122483 5 1 0 -2.773458 0.480168 -0.351986 6 1 0 -1.949260 0.386383 1.180067 7 6 0 -0.690400 1.006838 -0.465374 8 1 0 -1.022668 2.038045 -0.535577 9 1 0 -0.467788 0.669632 -1.472272 10 6 0 0.609082 0.982145 0.379281 11 1 0 1.276828 1.753390 0.009351 12 1 0 0.356808 1.236881 1.405312 13 6 0 1.325584 -0.346673 0.348962 14 1 0 0.831506 -1.160660 0.845990 15 6 0 2.482591 -0.550999 -0.246715 16 1 0 2.955048 -1.514969 -0.250244 17 1 0 3.008334 0.238248 -0.752833 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8811549 2.1518293 1.7427748 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 227.3228794896 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 1.02D-02 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\react_gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000600 -0.000455 -0.000406 Ang= -0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7680 S= 0.5090 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 and R2 ints in memory in canonical form, NReq=9440208. 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(UHF) = -232.248043422 A.U. after 17 cycles NFock= 17 Conv=0.55D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7687 S= 0.5093 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7687, after 0.7503 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212100 0.000493748 0.000155016 2 1 0.000099821 -0.000186552 0.000006299 3 1 -0.000059761 -0.000260490 -0.000103110 4 6 -0.000319285 -0.000117444 0.000259182 5 1 -0.000008144 0.000103706 -0.000085892 6 1 0.000019566 0.000120451 0.000091067 7 6 0.000040989 -0.000068417 -0.000208836 8 1 0.000109432 -0.000051476 0.000054304 9 1 0.000061989 0.000003461 -0.000101487 10 6 0.000062846 0.000087720 -0.000008998 11 1 -0.000164874 -0.000038634 0.000038437 12 1 0.000026133 0.000021092 -0.000122567 13 6 0.000035022 -0.000059288 0.000097474 14 1 -0.000119631 -0.000037446 -0.000065684 15 6 0.000011426 -0.000125984 -0.000047937 16 1 -0.000016274 0.000068139 0.000025716 17 1 0.000008644 0.000047414 0.000017018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493748 RMS 0.000130192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000404863 RMS 0.000103420 Search for a local minimum. Step number 16 out of a maximum of 89 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 13 14 15 16 DE= -3.36D-05 DEPred=-7.01D-06 R= 4.79D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 4.0363D+00 6.5732D-01 Trust test= 4.79D+00 RLast= 2.19D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00044 0.00186 0.00268 0.00701 0.01212 Eigenvalues --- 0.01832 0.02705 0.02966 0.04188 0.04487 Eigenvalues --- 0.04882 0.05244 0.05942 0.07565 0.08633 Eigenvalues --- 0.09901 0.10104 0.10574 0.12445 0.13348 Eigenvalues --- 0.14488 0.15746 0.15980 0.16000 0.16307 Eigenvalues --- 0.19470 0.21674 0.25753 0.28199 0.28596 Eigenvalues --- 0.32206 0.36495 0.37172 0.37217 0.37230 Eigenvalues --- 0.37232 0.37267 0.37280 0.37454 0.37623 Eigenvalues --- 0.37693 0.38136 0.43100 0.46626 0.54884 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.47315818D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.31507 -1.55894 -0.70217 1.31095 -0.36491 Iteration 1 RMS(Cart)= 0.01459517 RMS(Int)= 0.00069651 Iteration 2 RMS(Cart)= 0.00060073 RMS(Int)= 0.00026104 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00026104 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03052 -0.00017 -0.00080 0.00018 -0.00062 2.02990 R2 2.03025 -0.00002 -0.00043 -0.00004 -0.00047 2.02978 R3 2.85017 -0.00010 -0.00043 -0.00077 -0.00137 2.84880 R4 2.06141 0.00008 0.00047 -0.00023 0.00024 2.06165 R5 2.05256 -0.00008 -0.00047 -0.00009 -0.00056 2.05200 R6 2.92124 0.00024 0.00218 -0.00044 0.00191 2.92315 R7 2.05165 0.00001 0.00013 -0.00010 0.00003 2.05168 R8 2.05025 -0.00005 -0.00023 -0.00005 -0.00028 2.04997 R9 2.92920 0.00010 0.00008 -0.00046 -0.00037 2.92883 R10 2.05064 0.00001 0.00007 -0.00006 0.00001 2.05065 R11 2.05387 0.00001 0.00018 -0.00017 0.00001 2.05388 R12 2.85346 0.00012 0.00041 0.00014 0.00054 2.85400 R13 2.02979 -0.00008 -0.00019 -0.00006 -0.00026 2.02953 R14 2.48931 0.00000 -0.00008 0.00044 0.00036 2.48968 R15 2.02868 0.00000 -0.00005 0.00003 -0.00002 2.02866 R16 2.03132 -0.00001 -0.00006 0.00002 -0.00003 2.03129 A1 2.06027 0.00003 0.00261 0.00018 0.00211 2.06237 A2 2.08809 0.00004 0.00161 -0.00015 0.00101 2.08910 A3 2.10111 -0.00003 0.00304 0.00067 0.00422 2.10533 A4 1.90045 -0.00005 0.00169 -0.00073 0.00097 1.90142 A5 1.92125 -0.00019 0.00109 -0.00107 0.00031 1.92156 A6 1.85550 0.00005 -0.00097 0.00173 0.00075 1.85624 A7 1.88731 -0.00012 -0.00146 -0.00052 -0.00137 1.88594 A8 1.90697 -0.00013 -0.00060 0.00077 -0.00015 1.90681 A9 1.89134 -0.00014 -0.00148 0.00000 -0.00143 1.88991 A10 1.91373 -0.00008 -0.00030 -0.00003 -0.00025 1.91348 A11 1.99294 0.00031 0.00055 0.00115 0.00157 1.99450 A12 1.87338 0.00001 0.00040 -0.00014 0.00023 1.87362 A13 1.88277 -0.00002 -0.00037 0.00043 0.00009 1.88286 A14 1.90578 -0.00011 0.00117 -0.00145 -0.00028 1.90550 A15 1.89524 0.00001 -0.00086 0.00037 -0.00048 1.89476 A16 1.89241 -0.00002 0.00039 -0.00003 0.00036 1.89277 A17 1.98327 0.00013 0.00244 -0.00120 0.00124 1.98451 A18 1.87347 0.00001 -0.00050 0.00019 -0.00031 1.87316 A19 1.90352 -0.00015 -0.00113 -0.00044 -0.00157 1.90195 A20 1.91277 0.00001 -0.00050 0.00118 0.00068 1.91345 A21 2.02566 0.00017 0.00088 0.00030 0.00119 2.02684 A22 2.16803 -0.00011 -0.00066 -0.00012 -0.00078 2.16724 A23 2.08946 -0.00006 -0.00024 -0.00015 -0.00039 2.08907 A24 2.12624 0.00001 -0.00014 0.00013 -0.00001 2.12623 A25 2.12776 -0.00002 -0.00030 0.00007 -0.00024 2.12752 A26 2.02918 0.00001 0.00044 -0.00019 0.00025 2.02943 A27 3.78777 -0.00016 0.00023 -0.00125 -0.00040 3.78736 A28 4.11542 -0.00040 -0.00029 0.00084 0.00081 4.11623 D1 1.45403 -0.00001 -0.02907 -0.00559 -0.03442 1.41961 D2 -2.80150 -0.00008 -0.02866 -0.00453 -0.03279 -2.83428 D3 -1.40618 -0.00017 -0.05693 -0.00852 -0.06660 -1.47278 D4 0.62148 -0.00024 -0.05653 -0.00746 -0.06497 0.55651 D5 2.16738 0.00013 -0.00898 -0.00161 -0.01082 2.15656 D6 0.20347 0.00007 -0.01421 -0.00223 -0.01663 0.18684 D7 -1.69668 0.00014 -0.01615 -0.00087 -0.01721 -1.71389 D8 -1.09359 0.00000 -0.07855 -0.01011 -0.08823 -1.18182 D9 -3.05751 -0.00006 -0.08377 -0.01073 -0.09403 3.13165 D10 1.32553 0.00001 -0.08571 -0.00936 -0.09462 1.23092 D11 0.74384 -0.00009 0.00812 0.00275 0.01083 0.75467 D12 -1.29589 0.00001 0.00865 0.00293 0.01150 -1.28439 D13 2.84245 -0.00001 0.00694 0.00403 0.01093 2.85338 D14 -1.26871 -0.00002 0.01036 0.00058 0.01076 -1.25795 D15 2.97475 0.00008 0.01089 0.00076 0.01144 2.98618 D16 0.82990 0.00006 0.00919 0.00186 0.01087 0.84077 D17 -2.93664 -0.00006 -0.00043 -0.00271 -0.00314 -2.93978 D18 -0.90631 -0.00006 -0.00128 -0.00230 -0.00357 -0.90988 D19 1.22501 0.00003 0.00000 -0.00161 -0.00161 1.22340 D20 -0.83324 -0.00005 -0.00222 -0.00167 -0.00389 -0.83713 D21 1.19709 -0.00005 -0.00306 -0.00126 -0.00432 1.19277 D22 -2.95478 0.00004 -0.00178 -0.00058 -0.00236 -2.95713 D23 1.19739 -0.00011 -0.00133 -0.00237 -0.00371 1.19367 D24 -3.05546 -0.00010 -0.00217 -0.00197 -0.00414 -3.05961 D25 -0.92415 -0.00001 -0.00089 -0.00128 -0.00218 -0.92633 D26 -1.20090 -0.00004 -0.00754 -0.00342 -0.01096 -1.21186 D27 1.93093 -0.00005 -0.00892 -0.00034 -0.00926 1.92167 D28 2.96537 -0.00003 -0.00727 -0.00277 -0.01004 2.95533 D29 -0.18598 -0.00004 -0.00865 0.00032 -0.00834 -0.19432 D30 0.91909 0.00004 -0.00572 -0.00342 -0.00915 0.90994 D31 -2.23226 0.00002 -0.00711 -0.00033 -0.00744 -2.23970 D32 -3.13394 0.00007 0.00010 0.00089 0.00100 -3.13295 D33 0.01201 -0.00004 0.00043 -0.00284 -0.00241 0.00960 D34 -0.00245 0.00006 -0.00132 0.00409 0.00277 0.00032 D35 -3.13968 -0.00005 -0.00099 0.00036 -0.00064 -3.14032 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.091020 0.001800 NO RMS Displacement 0.014831 0.001200 NO Predicted change in Energy=-7.429194D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.564572 2.664410 3.607785 2 1 0 1.612361 3.160706 3.636711 3 1 0 2.939987 2.234329 4.517626 4 6 0 3.469763 2.854089 2.417296 5 1 0 4.009502 3.795572 2.529211 6 1 0 4.222081 2.071467 2.392140 7 6 0 2.723093 2.887538 1.062987 8 1 0 3.394145 3.296908 0.314081 9 1 0 1.870758 3.554920 1.133050 10 6 0 2.243885 1.500249 0.565108 11 1 0 1.922798 1.595674 -0.467057 12 1 0 3.090341 0.818631 0.579036 13 6 0 1.112068 0.920500 1.379851 14 1 0 1.358213 0.611146 2.378422 15 6 0 -0.123427 0.788902 0.941688 16 1 0 -0.901483 0.378210 1.556833 17 1 0 -0.408561 1.085691 -0.051313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074175 0.000000 3 H 1.074112 1.843035 0.000000 4 C 1.507519 2.242974 2.253032 0.000000 5 H 2.128538 2.715860 2.745020 1.090978 0.000000 6 H 2.139325 3.089666 2.487565 1.085870 1.742561 7 C 2.559475 2.816452 3.522535 1.546864 2.151554 8 H 3.454958 3.772688 4.359487 2.150656 2.352473 9 H 2.720056 2.547645 3.787158 2.167319 2.565425 10 C 3.273530 3.548336 4.079930 2.601204 3.499087 11 H 4.261269 4.403022 5.127340 3.506594 4.262805 12 H 3.585618 4.125423 4.187994 2.768799 3.675625 13 C 3.180359 3.219042 3.861744 3.220836 4.240541 14 H 2.680025 2.854494 3.116557 3.080739 4.146401 15 C 4.225039 3.987677 4.925556 4.399254 5.351766 16 H 4.631053 4.288074 5.193107 5.096878 6.061489 17 H 4.972010 4.689492 5.779909 4.925715 5.789805 6 7 8 9 10 6 H 0.000000 7 C 2.163235 0.000000 8 H 2.550591 1.085705 0.000000 9 H 3.051993 1.084796 1.748710 0.000000 10 C 2.752743 1.549869 2.148045 2.164129 0.000000 11 H 3.699742 2.156483 2.381015 2.530157 1.085158 12 H 2.477455 2.156259 2.510847 3.046570 1.086868 13 C 3.467223 2.562234 3.462810 2.752579 1.510273 14 H 3.214727 2.962301 3.952195 3.237200 2.205227 15 C 4.757334 3.538596 4.365467 3.415297 2.500399 16 H 5.460382 4.436007 5.340005 4.237499 3.483652 17 H 5.327764 3.780949 4.414020 3.563019 2.754507 11 12 13 14 15 11 H 0.000000 12 H 1.749646 0.000000 13 C 2.127019 2.136643 0.000000 14 H 3.063463 2.506214 1.073979 0.000000 15 C 2.611988 3.234301 1.317480 2.071487 0.000000 16 H 3.681700 4.133366 2.092795 2.415676 1.073519 17 H 2.422429 3.565246 2.094715 3.041430 1.074912 16 17 16 H 0.000000 17 H 1.824729 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.669380 -1.325548 -0.078495 2 1 0 -1.264398 -1.696051 -1.001841 3 1 0 -2.143876 -2.025317 0.583996 4 6 0 -1.846951 0.158671 0.116894 5 1 0 -2.773018 0.471398 -0.367704 6 1 0 -1.962813 0.384812 1.172616 7 6 0 -0.691734 1.008400 -0.462952 8 1 0 -1.026443 2.039179 -0.527912 9 1 0 -0.466173 0.677374 -1.471082 10 6 0 0.606031 0.981977 0.383925 11 1 0 1.273879 1.754478 0.016789 12 1 0 0.352235 1.234471 1.410140 13 6 0 1.325554 -0.345476 0.351055 14 1 0 0.838104 -1.160245 0.853027 15 6 0 2.479687 -0.546934 -0.251560 16 1 0 2.954532 -1.509703 -0.257874 17 1 0 2.998737 0.243056 -0.763359 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8682060 2.1559599 1.7458468 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 227.3412024369 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 1.02D-02 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\react_gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000479 -0.000195 -0.001154 Ang= -0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7687 S= 0.5093 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 and R2 ints in memory in canonical form, NReq=9440208. 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(UHF) = -232.248064541 A.U. after 17 cycles NFock= 17 Conv=0.52D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7702 S= 0.5100 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7702, after 0.7503 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056655 0.000077047 0.000222760 2 1 -0.000028941 -0.000033388 0.000019247 3 1 0.000012729 -0.000057862 -0.000030572 4 6 -0.000323703 -0.000077066 -0.000129994 5 1 -0.000055199 -0.000008028 -0.000126307 6 1 0.000044325 0.000032494 0.000025166 7 6 0.000257058 0.000077942 0.000075614 8 1 0.000055625 -0.000017395 -0.000008075 9 1 -0.000025413 0.000059674 -0.000035743 10 6 0.000043649 -0.000051468 0.000016682 11 1 -0.000064094 0.000029620 -0.000002555 12 1 -0.000015708 -0.000004218 -0.000052882 13 6 0.000073059 -0.000144597 -0.000034936 14 1 -0.000056896 0.000021419 0.000015620 15 6 0.000035172 0.000159076 0.000085370 16 1 -0.000005938 -0.000017033 -0.000015511 17 1 -0.000002380 -0.000046216 -0.000023884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323703 RMS 0.000086783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283894 RMS 0.000063393 Search for a local minimum. Step number 17 out of a maximum of 89 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 14 15 16 17 DE= -2.11D-05 DEPred=-7.43D-06 R= 2.84D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 4.0363D+00 5.8939D-01 Trust test= 2.84D+00 RLast= 1.96D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00050 0.00185 0.00236 0.00547 0.01166 Eigenvalues --- 0.01895 0.02710 0.02977 0.04194 0.04463 Eigenvalues --- 0.04764 0.05173 0.05948 0.07532 0.08643 Eigenvalues --- 0.09631 0.09890 0.10538 0.12241 0.13248 Eigenvalues --- 0.14123 0.15730 0.15998 0.16022 0.16113 Eigenvalues --- 0.19533 0.21568 0.25427 0.28128 0.28641 Eigenvalues --- 0.32018 0.36432 0.37160 0.37220 0.37231 Eigenvalues --- 0.37232 0.37268 0.37278 0.37336 0.37636 Eigenvalues --- 0.37688 0.38252 0.42239 0.46469 0.54889 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-9.00380366D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03119 0.32417 -0.65667 0.16711 0.13419 Iteration 1 RMS(Cart)= 0.00502829 RMS(Int)= 0.00005789 Iteration 2 RMS(Cart)= 0.00003167 RMS(Int)= 0.00005027 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02990 0.00001 -0.00038 0.00024 -0.00014 2.02975 R2 2.02978 0.00000 -0.00012 0.00000 -0.00012 2.02965 R3 2.84880 0.00013 -0.00031 0.00037 0.00003 2.84883 R4 2.06165 -0.00005 0.00015 -0.00013 0.00002 2.06167 R5 2.05200 0.00001 -0.00008 0.00006 -0.00002 2.05198 R6 2.92315 -0.00015 0.00060 -0.00070 -0.00008 2.92307 R7 2.05168 0.00003 0.00002 0.00007 0.00010 2.05178 R8 2.04997 0.00005 -0.00013 0.00022 0.00010 2.05007 R9 2.92883 0.00005 0.00002 0.00010 0.00012 2.92895 R10 2.05065 0.00002 0.00000 0.00006 0.00006 2.05071 R11 2.05388 -0.00001 0.00002 -0.00003 -0.00001 2.05387 R12 2.85400 -0.00001 0.00029 -0.00020 0.00010 2.85410 R13 2.02953 0.00000 -0.00011 0.00007 -0.00004 2.02949 R14 2.48968 -0.00005 0.00013 -0.00018 -0.00005 2.48962 R15 2.02866 0.00000 -0.00001 0.00001 0.00000 2.02865 R16 2.03129 0.00001 -0.00002 0.00004 0.00002 2.03131 A1 2.06237 -0.00002 0.00097 0.00003 0.00077 2.06314 A2 2.08910 0.00002 0.00113 0.00019 0.00116 2.09026 A3 2.10533 0.00002 0.00060 -0.00014 0.00044 2.10577 A4 1.90142 -0.00003 0.00037 0.00019 0.00058 1.90199 A5 1.92156 -0.00010 0.00016 -0.00027 -0.00009 1.92147 A6 1.85624 0.00004 -0.00031 -0.00037 -0.00068 1.85557 A7 1.88594 -0.00015 -0.00039 -0.00123 -0.00154 1.88440 A8 1.90681 -0.00010 -0.00028 0.00016 -0.00015 1.90666 A9 1.88991 0.00000 -0.00076 0.00022 -0.00053 1.88938 A10 1.91348 -0.00001 -0.00013 0.00005 -0.00008 1.91340 A11 1.99450 0.00002 0.00068 -0.00032 0.00035 1.99486 A12 1.87362 -0.00002 0.00011 -0.00001 0.00010 1.87372 A13 1.88286 0.00002 -0.00011 0.00005 -0.00006 1.88279 A14 1.90550 -0.00002 0.00018 0.00002 0.00021 1.90571 A15 1.89476 0.00000 -0.00034 -0.00023 -0.00058 1.89418 A16 1.89277 0.00006 0.00007 0.00057 0.00065 1.89341 A17 1.98451 -0.00008 0.00102 -0.00092 0.00010 1.98461 A18 1.87316 -0.00001 -0.00015 0.00018 0.00003 1.87319 A19 1.90195 0.00002 -0.00068 0.00031 -0.00037 1.90158 A20 1.91345 0.00002 0.00002 0.00014 0.00017 1.91362 A21 2.02684 0.00007 0.00047 0.00014 0.00061 2.02745 A22 2.16724 -0.00004 -0.00031 -0.00007 -0.00038 2.16686 A23 2.08907 -0.00003 -0.00016 -0.00008 -0.00025 2.08882 A24 2.12623 0.00001 0.00000 0.00004 0.00004 2.12627 A25 2.12752 0.00001 -0.00015 0.00013 -0.00002 2.12751 A26 2.02943 -0.00002 0.00015 -0.00018 -0.00003 2.02940 A27 3.78736 -0.00018 -0.00002 -0.00105 -0.00096 3.78640 A28 4.11623 -0.00028 -0.00047 -0.00104 -0.00147 4.11476 D1 1.41961 0.00000 0.00083 -0.00384 -0.00293 1.41668 D2 -2.83428 -0.00002 0.00076 -0.00433 -0.00347 -2.83775 D3 -1.47278 -0.00013 -0.00991 -0.00420 -0.01430 -1.48708 D4 0.55651 -0.00015 -0.00998 -0.00469 -0.01484 0.54167 D5 2.15656 0.00005 0.00762 -0.00236 0.00521 2.16177 D6 0.18684 0.00002 0.00521 -0.00275 0.00240 0.18924 D7 -1.71389 0.00002 0.00464 -0.00287 0.00171 -1.71218 D8 -1.18182 0.00006 -0.00891 -0.00407 -0.01292 -1.19474 D9 3.13165 0.00003 -0.01132 -0.00447 -0.01573 3.11592 D10 1.23092 0.00003 -0.01190 -0.00459 -0.01642 1.21450 D11 0.75467 -0.00008 0.00389 -0.00017 0.00372 0.75839 D12 -1.28439 -0.00005 0.00427 -0.00032 0.00395 -1.28044 D13 2.85338 -0.00003 0.00364 -0.00016 0.00348 2.85687 D14 -1.25795 0.00001 0.00461 0.00084 0.00543 -1.25251 D15 2.98618 0.00004 0.00499 0.00069 0.00566 2.99184 D16 0.84077 0.00005 0.00436 0.00085 0.00519 0.84596 D17 -2.93978 -0.00006 -0.00232 -0.00136 -0.00368 -2.94346 D18 -0.90988 -0.00004 -0.00264 -0.00097 -0.00361 -0.91348 D19 1.22340 -0.00002 -0.00188 -0.00098 -0.00286 1.22055 D20 -0.83713 -0.00003 -0.00293 -0.00125 -0.00418 -0.84131 D21 1.19277 -0.00001 -0.00325 -0.00086 -0.00411 1.18866 D22 -2.95713 0.00001 -0.00249 -0.00087 -0.00336 -2.96049 D23 1.19367 -0.00005 -0.00277 -0.00122 -0.00399 1.18968 D24 -3.05961 -0.00002 -0.00309 -0.00083 -0.00392 -3.06353 D25 -0.92633 -0.00001 -0.00232 -0.00084 -0.00316 -0.92949 D26 -1.21186 -0.00001 -0.00510 -0.00014 -0.00523 -1.21710 D27 1.92167 -0.00006 -0.00586 -0.00183 -0.00769 1.91398 D28 2.95533 0.00003 -0.00485 0.00055 -0.00429 2.95103 D29 -0.19432 -0.00001 -0.00561 -0.00114 -0.00675 -0.20107 D30 0.90994 0.00003 -0.00428 0.00008 -0.00421 0.90574 D31 -2.23970 -0.00002 -0.00505 -0.00162 -0.00666 -2.24637 D32 -3.13295 0.00001 -0.00004 0.00067 0.00062 -3.13233 D33 0.00960 0.00007 0.00091 0.00183 0.00273 0.01233 D34 0.00032 -0.00004 -0.00083 -0.00108 -0.00191 -0.00159 D35 -3.14032 0.00002 0.00012 0.00008 0.00020 -3.14012 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.018781 0.001800 NO RMS Displacement 0.005039 0.001200 NO Predicted change in Energy=-2.381596D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.562344 2.664094 3.607104 2 1 0 1.609030 3.158031 3.637269 3 1 0 2.935219 2.224390 4.513305 4 6 0 3.467598 2.856563 2.417087 5 1 0 4.003605 3.800300 2.528047 6 1 0 4.223492 2.077357 2.393512 7 6 0 2.724006 2.886692 1.061055 8 1 0 3.397266 3.294104 0.312989 9 1 0 1.871755 3.554635 1.127508 10 6 0 2.245714 1.498360 0.565014 11 1 0 1.923633 1.593038 -0.466945 12 1 0 3.092450 0.817094 0.578608 13 6 0 1.114509 0.918624 1.380709 14 1 0 1.361625 0.605864 2.377957 15 6 0 -0.122634 0.793338 0.945438 16 1 0 -0.900528 0.382994 1.561018 17 1 0 -0.408984 1.093461 -0.046222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074100 0.000000 3 H 1.074047 1.843340 0.000000 4 C 1.507538 2.243657 2.253264 0.000000 5 H 2.128982 2.716039 2.750671 1.090988 0.000000 6 H 2.139271 3.090339 2.484912 1.085861 1.742121 7 C 2.560869 2.820226 3.521546 1.546822 2.150376 8 H 3.456183 3.777186 4.358948 2.150259 2.351672 9 H 2.723669 2.554451 3.790004 2.167264 2.562546 10 C 3.273149 3.549454 4.073272 2.601517 3.498944 11 H 4.260632 4.403719 5.121015 3.506845 4.262424 12 H 3.586671 4.127459 4.181751 2.771313 3.678319 13 C 3.178006 3.217383 3.851385 3.219738 4.238787 14 H 2.681201 2.856682 3.107336 3.082580 4.148133 15 C 4.218211 3.979496 4.912032 4.394590 5.345309 16 H 4.623999 4.278964 5.178773 5.092339 6.055051 17 H 4.964118 4.680057 5.766453 4.919787 5.781417 6 7 8 9 10 6 H 0.000000 7 C 2.163082 0.000000 8 H 2.547881 1.085755 0.000000 9 H 3.052177 1.084849 1.748857 0.000000 10 C 2.755041 1.549931 2.148088 2.164373 0.000000 11 H 3.702179 2.156136 2.381914 2.528405 1.085190 12 H 2.482215 2.156790 2.509789 3.047215 1.086863 13 C 3.469036 2.562412 3.463223 2.754286 1.510324 14 H 3.218045 2.965214 3.954056 3.243318 2.205658 15 C 4.757566 3.535373 4.363888 3.411085 2.500170 16 H 5.460722 4.433477 5.338835 4.234712 3.483518 17 H 5.327306 3.775893 4.411281 3.554826 2.754083 11 12 13 14 15 11 H 0.000000 12 H 1.749687 0.000000 13 C 2.126815 2.136803 0.000000 14 H 3.063304 2.505600 1.073959 0.000000 15 C 2.611810 3.236031 1.317452 2.071300 0.000000 16 H 3.681402 4.134905 2.092793 2.415449 1.073517 17 H 2.422330 3.567468 2.094691 3.041291 1.074923 16 17 16 H 0.000000 17 H 1.824719 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.666042 -1.327252 -0.078114 2 1 0 -1.259579 -1.700105 -0.999775 3 1 0 -2.131338 -2.026554 0.591253 4 6 0 -1.846374 0.157078 0.114022 5 1 0 -2.770849 0.468319 -0.374577 6 1 0 -1.967223 0.384718 1.168854 7 6 0 -0.691560 1.009566 -0.462456 8 1 0 -1.027986 2.039979 -0.525148 9 1 0 -0.464632 0.681282 -1.471233 10 6 0 0.605443 0.983317 0.385707 11 1 0 1.273637 1.755285 0.017985 12 1 0 0.351475 1.236830 1.411623 13 6 0 1.325037 -0.344184 0.354032 14 1 0 0.840007 -1.157952 0.859913 15 6 0 2.475696 -0.547394 -0.254547 16 1 0 2.950742 -1.510065 -0.260447 17 1 0 2.992545 0.241473 -0.770314 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8543768 2.1602852 1.7483178 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 227.3660933638 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 1.02D-02 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\react_gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000136 -0.000024 -0.000287 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7702 S= 0.5100 Keep R1 and R2 ints in memory in canonical form, NReq=9440208. 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(UHF) = -232.248067564 A.U. after 16 cycles NFock= 16 Conv=0.61D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7707 S= 0.5103 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7707, after 0.7504 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028417 -0.000029233 0.000035796 2 1 -0.000015812 0.000023474 -0.000000155 3 1 0.000015323 0.000001273 -0.000003799 4 6 -0.000064887 0.000020554 -0.000147948 5 1 -0.000076394 0.000004703 0.000005116 6 1 -0.000005650 -0.000025526 0.000020535 7 6 0.000157238 -0.000029870 0.000165397 8 1 0.000014473 -0.000011433 0.000001271 9 1 -0.000033269 -0.000009449 -0.000038559 10 6 -0.000005086 -0.000063520 -0.000043782 11 1 -0.000030358 0.000002942 -0.000004834 12 1 0.000008359 0.000052296 -0.000022517 13 6 0.000069353 0.000123544 0.000065768 14 1 0.000003578 -0.000025364 -0.000006099 15 6 -0.000031023 -0.000065353 -0.000028283 16 1 -0.000018553 0.000021647 0.000000393 17 1 -0.000015709 0.000009316 0.000001700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165397 RMS 0.000051644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130402 RMS 0.000030279 Search for a local minimum. Step number 18 out of a maximum of 89 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 15 16 17 18 DE= -3.02D-06 DEPred=-2.38D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 4.0363D+00 1.2191D-01 Trust test= 1.27D+00 RLast= 4.06D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00057 0.00169 0.00214 0.00474 0.01100 Eigenvalues --- 0.02084 0.02720 0.02991 0.04236 0.04437 Eigenvalues --- 0.04745 0.05179 0.05917 0.07693 0.08647 Eigenvalues --- 0.09171 0.09956 0.10578 0.12102 0.13425 Eigenvalues --- 0.13968 0.15702 0.15961 0.16000 0.16055 Eigenvalues --- 0.19899 0.21527 0.23462 0.27981 0.28494 Eigenvalues --- 0.31990 0.36515 0.37161 0.37220 0.37230 Eigenvalues --- 0.37233 0.37275 0.37287 0.37299 0.37559 Eigenvalues --- 0.37688 0.38194 0.42627 0.46508 0.55120 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.86080650D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10318 0.07871 -0.38766 0.24005 -0.03428 Iteration 1 RMS(Cart)= 0.00278558 RMS(Int)= 0.00005686 Iteration 2 RMS(Cart)= 0.00000379 RMS(Int)= 0.00005680 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02975 0.00002 -0.00004 0.00006 0.00003 2.02978 R2 2.02965 0.00000 -0.00002 0.00000 -0.00002 2.02963 R3 2.84883 0.00000 -0.00019 0.00010 -0.00006 2.84878 R4 2.06167 -0.00003 0.00000 -0.00007 -0.00007 2.06160 R5 2.05198 0.00001 0.00002 0.00003 0.00005 2.05203 R6 2.92307 -0.00013 -0.00002 -0.00038 -0.00044 2.92263 R7 2.05178 0.00000 0.00002 0.00000 0.00002 2.05180 R8 2.05007 0.00002 0.00004 0.00002 0.00006 2.05012 R9 2.92895 -0.00003 -0.00006 0.00001 -0.00005 2.92890 R10 2.05071 0.00001 0.00003 0.00000 0.00003 2.05074 R11 2.05387 -0.00003 -0.00003 -0.00006 -0.00009 2.05378 R12 2.85410 -0.00001 0.00007 -0.00002 0.00006 2.85416 R13 2.02949 0.00000 -0.00003 0.00000 -0.00003 2.02946 R14 2.48962 0.00007 0.00002 0.00016 0.00017 2.48980 R15 2.02865 0.00001 0.00000 0.00001 0.00001 2.02867 R16 2.03131 0.00001 0.00001 0.00000 0.00001 2.03132 A1 2.06314 0.00000 -0.00003 0.00016 0.00024 2.06339 A2 2.09026 -0.00001 0.00025 0.00003 0.00035 2.09061 A3 2.10577 0.00001 0.00015 -0.00016 -0.00016 2.10561 A4 1.90199 -0.00003 0.00014 -0.00048 -0.00034 1.90166 A5 1.92147 -0.00004 -0.00024 0.00008 -0.00024 1.92124 A6 1.85557 0.00003 -0.00004 0.00033 0.00029 1.85585 A7 1.88440 -0.00001 -0.00028 -0.00010 -0.00052 1.88389 A8 1.90666 -0.00002 -0.00012 0.00018 0.00014 1.90680 A9 1.88938 0.00000 -0.00019 0.00006 -0.00014 1.88924 A10 1.91340 0.00001 0.00007 0.00000 0.00004 1.91345 A11 1.99486 0.00003 0.00036 0.00015 0.00055 1.99541 A12 1.87372 0.00000 -0.00003 0.00001 -0.00001 1.87371 A13 1.88279 0.00000 0.00001 0.00009 0.00010 1.88289 A14 1.90571 -0.00004 -0.00025 -0.00032 -0.00057 1.90514 A15 1.89418 0.00004 -0.00013 0.00010 -0.00002 1.89416 A16 1.89341 0.00000 0.00025 -0.00027 -0.00002 1.89339 A17 1.98461 -0.00012 -0.00014 -0.00021 -0.00035 1.98427 A18 1.87319 -0.00001 0.00002 0.00010 0.00012 1.87331 A19 1.90158 0.00003 -0.00027 0.00016 -0.00011 1.90146 A20 1.91362 0.00006 0.00027 0.00013 0.00040 1.91402 A21 2.02745 0.00000 0.00032 -0.00014 0.00018 2.02763 A22 2.16686 0.00001 -0.00019 0.00012 -0.00007 2.16679 A23 2.08882 -0.00001 -0.00013 0.00002 -0.00011 2.08872 A24 2.12627 0.00001 0.00003 0.00005 0.00008 2.12635 A25 2.12751 0.00001 0.00000 0.00002 0.00003 2.12754 A26 2.02940 -0.00002 -0.00003 -0.00008 -0.00011 2.02929 A27 3.78640 -0.00005 -0.00014 -0.00058 -0.00085 3.78554 A28 4.11476 -0.00006 -0.00053 0.00035 -0.00024 4.11452 D1 1.41668 -0.00001 0.00038 -0.00044 -0.00011 1.41657 D2 -2.83775 -0.00001 0.00027 -0.00029 -0.00009 -2.83784 D3 -1.48708 -0.00003 -0.00186 -0.00066 -0.00227 -1.48936 D4 0.54167 -0.00003 -0.00197 -0.00051 -0.00226 0.53941 D5 2.16177 0.00000 0.00407 -0.00055 0.00357 2.16533 D6 0.18924 -0.00002 0.00257 -0.00033 0.00227 0.19151 D7 -1.71218 0.00002 0.00256 0.00003 0.00263 -1.70955 D8 -1.19474 0.00002 0.00185 -0.00066 0.00110 -1.19364 D9 3.11592 0.00000 0.00035 -0.00044 -0.00020 3.11572 D10 1.21450 0.00003 0.00034 -0.00008 0.00016 1.21466 D11 0.75839 0.00001 0.00218 0.00030 0.00249 0.76088 D12 -1.28044 0.00001 0.00228 0.00025 0.00256 -1.27789 D13 2.85687 0.00003 0.00229 0.00056 0.00287 2.85974 D14 -1.25251 -0.00001 0.00244 -0.00013 0.00235 -1.25016 D15 2.99184 -0.00002 0.00255 -0.00017 0.00242 2.99426 D16 0.84596 0.00001 0.00256 0.00014 0.00274 0.84870 D17 -2.94346 -0.00003 -0.00124 -0.00127 -0.00251 -2.94597 D18 -0.91348 -0.00002 -0.00114 -0.00124 -0.00238 -0.91587 D19 1.22055 -0.00002 -0.00070 -0.00141 -0.00212 1.21843 D20 -0.84131 -0.00001 -0.00124 -0.00102 -0.00226 -0.84357 D21 1.18866 0.00000 -0.00114 -0.00099 -0.00214 1.18652 D22 -2.96049 0.00000 -0.00070 -0.00117 -0.00187 -2.96236 D23 1.18968 -0.00003 -0.00139 -0.00113 -0.00252 1.18716 D24 -3.06353 -0.00002 -0.00130 -0.00110 -0.00240 -3.06592 D25 -0.92949 -0.00001 -0.00086 -0.00127 -0.00213 -0.93163 D26 -1.21710 0.00000 -0.00302 -0.00048 -0.00350 -1.22060 D27 1.91398 0.00001 -0.00285 -0.00036 -0.00321 1.91078 D28 2.95103 0.00001 -0.00256 -0.00060 -0.00316 2.94787 D29 -0.20107 0.00002 -0.00239 -0.00048 -0.00287 -0.20394 D30 0.90574 -0.00003 -0.00259 -0.00089 -0.00347 0.90226 D31 -2.24637 -0.00002 -0.00242 -0.00076 -0.00318 -2.24955 D32 -3.13233 0.00001 0.00063 -0.00020 0.00043 -3.13189 D33 0.01233 -0.00002 -0.00039 0.00022 -0.00017 0.01216 D34 -0.00159 0.00003 0.00081 -0.00007 0.00074 -0.00086 D35 -3.14012 0.00000 -0.00021 0.00034 0.00013 -3.13998 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.009588 0.001800 NO RMS Displacement 0.002786 0.001200 NO Predicted change in Energy=-4.279344D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.560721 2.663132 3.606321 2 1 0 1.606149 3.154698 3.635856 3 1 0 2.933514 2.222773 4.512226 4 6 0 3.466508 2.857320 2.417027 5 1 0 3.999942 3.802426 2.528385 6 1 0 4.224217 2.079810 2.394615 7 6 0 2.724905 2.885911 1.060140 8 1 0 3.399256 3.292659 0.312681 9 1 0 1.872469 3.553858 1.124649 10 6 0 2.246714 1.497444 0.564458 11 1 0 1.923779 1.592055 -0.467257 12 1 0 3.093649 0.816492 0.577491 13 6 0 1.115988 0.917942 1.381041 14 1 0 1.364268 0.602382 2.377100 15 6 0 -0.122226 0.795707 0.947672 16 1 0 -0.899888 0.385797 1.563847 17 1 0 -0.409869 1.098535 -0.042799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074113 0.000000 3 H 1.074036 1.843477 0.000000 4 C 1.507508 2.243862 2.253129 0.000000 5 H 2.128683 2.715933 2.751035 1.090952 0.000000 6 H 2.139092 3.090364 2.484075 1.085885 1.742297 7 C 2.561177 2.821024 3.521387 1.546588 2.149759 8 H 3.456517 3.778592 4.358640 2.149956 2.351601 9 H 2.725029 2.556642 3.791211 2.167110 2.560938 10 C 3.272669 3.548282 4.072182 2.601763 3.499108 11 H 4.259923 4.402077 5.119826 3.507136 4.262636 12 H 3.587187 4.127162 4.181556 2.772705 3.680102 13 C 3.175660 3.213647 3.848416 3.218602 4.237197 14 H 2.681265 2.856098 3.105956 3.083141 4.148487 15 C 4.213538 3.972210 4.907149 4.391841 5.341468 16 H 4.618849 4.270861 5.173237 5.089376 6.050786 17 H 4.958674 4.671685 5.761109 4.916337 5.776542 6 7 8 9 10 6 H 0.000000 7 C 2.162999 0.000000 8 H 2.546765 1.085766 0.000000 9 H 3.052270 1.084878 1.748883 0.000000 10 C 2.756654 1.549906 2.148149 2.163958 0.000000 11 H 3.704083 2.156110 2.382728 2.526949 1.085207 12 H 2.485175 2.156715 2.508968 3.046939 1.086814 13 C 3.469633 2.562127 3.463234 2.754280 1.510355 14 H 3.219069 2.966517 3.954819 3.246247 2.205792 15 C 4.757534 3.533802 4.363350 3.408450 2.500233 16 H 5.460430 4.432089 5.338342 4.232667 3.483624 17 H 5.327160 3.773326 4.410213 3.549734 2.754146 11 12 13 14 15 11 H 0.000000 12 H 1.749740 0.000000 13 C 2.126773 2.137085 0.000000 14 H 3.063148 2.505034 1.073943 0.000000 15 C 2.611959 3.237178 1.317545 2.071305 0.000000 16 H 3.681512 4.136029 2.092928 2.415510 1.073525 17 H 2.422734 3.569166 2.094797 3.041322 1.074930 16 17 16 H 0.000000 17 H 1.824671 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.663395 -1.328216 -0.077647 2 1 0 -1.254330 -1.701858 -0.997851 3 1 0 -2.127884 -2.027222 0.592573 4 6 0 -1.845949 0.156058 0.112578 5 1 0 -2.769609 0.465369 -0.378702 6 1 0 -1.969641 0.384346 1.166965 7 6 0 -0.691675 1.010071 -0.462094 8 1 0 -1.029237 2.040162 -0.524167 9 1 0 -0.463540 0.682927 -1.471000 10 6 0 0.605144 0.984536 0.386326 11 1 0 1.273561 1.755957 0.017810 12 1 0 0.351007 1.239161 1.411872 13 6 0 1.324395 -0.343208 0.355579 14 1 0 0.840875 -1.155807 0.864739 15 6 0 2.473428 -0.547911 -0.255769 16 1 0 2.948192 -1.510731 -0.261285 17 1 0 2.988919 0.239720 -0.774789 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8470422 2.1631835 1.7499046 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 227.3906250117 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 1.02D-02 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\react_gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000178 0.000022 -0.000179 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7707 S= 0.5103 Keep R1 and R2 ints in memory in canonical form, NReq=9440208. 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(UHF) = -232.248068093 A.U. after 15 cycles NFock= 15 Conv=0.87D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7710 S= 0.5105 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7710, after 0.7504 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028526 -0.000055165 0.000011247 2 1 0.000011936 0.000025082 -0.000001817 3 1 0.000001054 0.000014388 0.000008548 4 6 -0.000007555 0.000010363 -0.000074268 5 1 -0.000007194 0.000001001 0.000010317 6 1 -0.000002814 -0.000000167 0.000000848 7 6 0.000015525 0.000010213 0.000071052 8 1 0.000004226 -0.000012431 -0.000006603 9 1 -0.000006311 0.000011063 -0.000014465 10 6 -0.000007746 -0.000038497 -0.000006711 11 1 -0.000001503 0.000012801 0.000002842 12 1 0.000000740 0.000003472 -0.000009596 13 6 0.000012226 0.000025735 0.000007719 14 1 0.000008527 -0.000006368 0.000002739 15 6 0.000009773 -0.000005235 0.000000190 16 1 0.000000178 0.000002449 -0.000000065 17 1 -0.000002536 0.000001296 -0.000001977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074268 RMS 0.000019737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054692 RMS 0.000010970 Search for a local minimum. Step number 19 out of a maximum of 89 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 15 16 17 18 19 DE= -5.29D-07 DEPred=-4.28D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.38D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00046 0.00171 0.00206 0.00497 0.00904 Eigenvalues --- 0.02146 0.02719 0.03000 0.04258 0.04458 Eigenvalues --- 0.04778 0.05190 0.05909 0.07757 0.08634 Eigenvalues --- 0.09298 0.09915 0.10599 0.12168 0.13619 Eigenvalues --- 0.14049 0.15726 0.15990 0.16007 0.16056 Eigenvalues --- 0.19994 0.21533 0.22478 0.27713 0.28441 Eigenvalues --- 0.31850 0.36445 0.37161 0.37213 0.37231 Eigenvalues --- 0.37238 0.37276 0.37289 0.37308 0.37520 Eigenvalues --- 0.37713 0.38157 0.41973 0.46499 0.55175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.51209104D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18770 -0.18476 -0.02154 0.02115 -0.00254 Iteration 1 RMS(Cart)= 0.00115552 RMS(Int)= 0.00000425 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02978 0.00000 0.00001 -0.00002 0.00000 2.02978 R2 2.02963 0.00000 0.00000 0.00001 0.00001 2.02964 R3 2.84878 0.00002 0.00001 0.00008 0.00009 2.84887 R4 2.06160 0.00000 -0.00002 0.00001 0.00000 2.06160 R5 2.05203 0.00000 0.00002 -0.00002 0.00000 2.05202 R6 2.92263 -0.00005 -0.00011 -0.00006 -0.00018 2.92245 R7 2.05180 0.00000 0.00000 0.00001 0.00001 2.05181 R8 2.05012 0.00001 0.00001 0.00002 0.00003 2.05016 R9 2.92890 0.00000 0.00000 0.00005 0.00005 2.92895 R10 2.05074 0.00000 0.00001 0.00000 0.00001 2.05075 R11 2.05378 0.00000 -0.00002 0.00001 -0.00001 2.05377 R12 2.85416 -0.00002 0.00000 -0.00007 -0.00007 2.85409 R13 2.02946 0.00001 0.00000 0.00001 0.00001 2.02947 R14 2.48980 -0.00001 0.00003 -0.00004 -0.00001 2.48979 R15 2.02867 0.00000 0.00000 0.00000 0.00000 2.02867 R16 2.03132 0.00000 0.00000 0.00001 0.00001 2.03133 A1 2.06339 0.00000 0.00002 -0.00005 -0.00002 2.06337 A2 2.09061 -0.00002 0.00005 -0.00016 -0.00011 2.09051 A3 2.10561 0.00001 -0.00010 0.00008 -0.00003 2.10558 A4 1.90166 0.00000 -0.00008 0.00003 -0.00005 1.90161 A5 1.92124 0.00000 -0.00005 -0.00006 -0.00011 1.92113 A6 1.85585 0.00000 0.00004 -0.00004 0.00000 1.85585 A7 1.88389 0.00001 -0.00008 0.00015 0.00007 1.88395 A8 1.90680 0.00000 0.00003 -0.00003 0.00000 1.90681 A9 1.88924 0.00002 0.00000 0.00012 0.00012 1.88936 A10 1.91345 0.00000 0.00001 0.00004 0.00005 1.91350 A11 1.99541 -0.00001 0.00007 -0.00004 0.00004 1.99545 A12 1.87371 0.00000 0.00000 -0.00003 -0.00004 1.87367 A13 1.88289 -0.00001 0.00002 -0.00010 -0.00008 1.88281 A14 1.90514 0.00001 -0.00010 0.00000 -0.00009 1.90505 A15 1.89416 0.00000 0.00000 -0.00010 -0.00010 1.89406 A16 1.89339 0.00001 -0.00001 0.00010 0.00009 1.89348 A17 1.98427 -0.00003 -0.00008 -0.00008 -0.00016 1.98411 A18 1.87331 0.00000 0.00003 0.00001 0.00004 1.87335 A19 1.90146 0.00002 0.00001 0.00007 0.00008 1.90154 A20 1.91402 0.00000 0.00006 0.00001 0.00007 1.91409 A21 2.02763 -0.00001 0.00001 0.00001 0.00003 2.02766 A22 2.16679 0.00000 0.00000 -0.00001 -0.00001 2.16678 A23 2.08872 0.00001 -0.00001 0.00000 -0.00001 2.08870 A24 2.12635 0.00000 0.00001 -0.00001 0.00001 2.12636 A25 2.12754 0.00000 0.00001 0.00001 0.00002 2.12755 A26 2.02929 0.00000 -0.00002 0.00000 -0.00003 2.02927 A27 3.78554 0.00001 -0.00016 0.00018 0.00002 3.78556 A28 4.11452 0.00001 -0.00006 -0.00006 -0.00012 4.11440 D1 1.41657 -0.00001 0.00051 -0.00070 -0.00019 1.41638 D2 -2.83784 -0.00001 0.00049 -0.00076 -0.00028 -2.83812 D3 -1.48936 0.00001 0.00061 -0.00005 0.00057 -1.48879 D4 0.53941 0.00001 0.00059 -0.00012 0.00048 0.53990 D5 2.16533 -0.00001 0.00080 -0.00098 -0.00018 2.16516 D6 0.19151 -0.00001 0.00066 -0.00093 -0.00027 0.19124 D7 -1.70955 -0.00002 0.00073 -0.00092 -0.00018 -1.70974 D8 -1.19364 0.00000 0.00154 -0.00064 0.00089 -1.19274 D9 3.11572 0.00000 0.00140 -0.00058 0.00081 3.11653 D10 1.21466 0.00000 0.00147 -0.00058 0.00089 1.21555 D11 0.76088 0.00001 0.00028 -0.00022 0.00005 0.76093 D12 -1.27789 0.00001 0.00028 -0.00028 0.00000 -1.27789 D13 2.85974 0.00000 0.00034 -0.00029 0.00006 2.85979 D14 -1.25016 0.00001 0.00025 -0.00024 0.00002 -1.25014 D15 2.99426 0.00000 0.00026 -0.00029 -0.00004 2.99423 D16 0.84870 0.00000 0.00032 -0.00030 0.00002 0.84872 D17 -2.94597 -0.00001 -0.00042 -0.00104 -0.00146 -2.94742 D18 -0.91587 -0.00001 -0.00039 -0.00103 -0.00141 -0.91728 D19 1.21843 -0.00002 -0.00037 -0.00100 -0.00137 1.21705 D20 -0.84357 -0.00001 -0.00036 -0.00098 -0.00134 -0.84491 D21 1.18652 0.00000 -0.00033 -0.00097 -0.00130 1.18523 D22 -2.96236 -0.00001 -0.00032 -0.00094 -0.00126 -2.96362 D23 1.18716 -0.00001 -0.00041 -0.00107 -0.00148 1.18569 D24 -3.06592 -0.00001 -0.00038 -0.00106 -0.00143 -3.06736 D25 -0.93163 -0.00001 -0.00036 -0.00103 -0.00139 -0.93302 D26 -1.22060 0.00000 -0.00046 -0.00038 -0.00083 -1.22143 D27 1.91078 0.00000 -0.00044 -0.00037 -0.00081 1.90996 D28 2.94787 0.00000 -0.00041 -0.00024 -0.00065 2.94722 D29 -0.20394 0.00001 -0.00039 -0.00024 -0.00063 -0.20457 D30 0.90226 -0.00001 -0.00048 -0.00030 -0.00078 0.90148 D31 -2.24955 0.00000 -0.00047 -0.00029 -0.00076 -2.25031 D32 -3.13189 0.00000 0.00006 0.00007 0.00013 -3.13177 D33 0.01216 0.00000 0.00002 -0.00003 0.00000 0.01216 D34 -0.00086 0.00000 0.00008 0.00007 0.00015 -0.00071 D35 -3.13998 0.00000 0.00004 -0.00002 0.00001 -3.13997 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003376 0.001800 NO RMS Displacement 0.001156 0.001200 YES Predicted change in Energy=-8.228714D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.559523 2.663009 3.605956 2 1 0 1.605145 3.154981 3.635019 3 1 0 2.931917 2.222981 4.512191 4 6 0 3.465985 2.857069 2.417092 5 1 0 3.999556 3.802051 2.528828 6 1 0 4.223533 2.079390 2.395162 7 6 0 2.725255 2.885787 1.059838 8 1 0 3.400066 3.292335 0.312678 9 1 0 1.872882 3.553898 1.123773 10 6 0 2.246997 1.497418 0.563865 11 1 0 1.923350 1.592525 -0.467585 12 1 0 3.094009 0.816556 0.576013 13 6 0 1.116909 0.917585 1.381031 14 1 0 1.366055 0.600993 2.376551 15 6 0 -0.121773 0.796201 0.948781 16 1 0 -0.899002 0.386115 1.565384 17 1 0 -0.410309 1.100048 -0.041123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074113 0.000000 3 H 1.074041 1.843470 0.000000 4 C 1.507557 2.243841 2.253161 0.000000 5 H 2.128689 2.715799 2.750826 1.090951 0.000000 6 H 2.139057 3.090323 2.484090 1.085884 1.742294 7 C 2.561213 2.821111 3.521471 1.546494 2.149724 8 H 3.456623 3.778698 4.358737 2.149968 2.351706 9 H 2.725140 2.556790 3.791342 2.167077 2.560958 10 C 3.272704 3.548447 4.072448 2.601737 3.499125 11 H 4.259623 4.401577 5.119848 3.507158 4.262760 12 H 3.588261 4.128252 4.183037 2.773379 3.680581 13 C 3.174576 3.213219 3.847398 3.217636 4.236418 14 H 2.680991 2.857230 3.105435 3.082406 4.147926 15 C 4.211282 3.970134 4.904958 4.390344 5.340134 16 H 4.616229 4.268579 5.170463 5.087645 6.049191 17 H 4.956201 4.668921 5.758830 4.914835 5.775152 6 7 8 9 10 6 H 0.000000 7 C 2.162915 0.000000 8 H 2.546777 1.085772 0.000000 9 H 3.052239 1.084896 1.748880 0.000000 10 C 2.756635 1.549932 2.148113 2.163924 0.000000 11 H 3.704484 2.156061 2.383034 2.526252 1.085210 12 H 2.485936 2.156799 2.508485 3.047004 1.086807 13 C 3.468338 2.561984 3.463181 2.754600 1.510320 14 H 3.217327 2.966722 3.954756 3.247456 2.205781 15 C 4.756078 3.533308 4.363331 3.407955 2.500187 16 H 5.458579 4.431611 5.338293 4.232400 3.483582 17 H 5.326077 3.772630 4.410244 3.548425 2.754122 11 12 13 14 15 11 H 0.000000 12 H 1.749762 0.000000 13 C 2.126799 2.137098 0.000000 14 H 3.063140 2.504842 1.073948 0.000000 15 C 2.612041 3.237380 1.317538 2.071295 0.000000 16 H 3.681584 4.136215 2.092927 2.415501 1.073524 17 H 2.422885 3.569520 2.094806 3.041327 1.074936 16 17 16 H 0.000000 17 H 1.824661 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.662221 -1.328624 -0.077703 2 1 0 -1.253368 -1.701921 -0.998141 3 1 0 -2.126620 -2.027889 0.592316 4 6 0 -1.845480 0.155597 0.112647 5 1 0 -2.769435 0.464414 -0.378385 6 1 0 -1.969085 0.383649 1.167094 7 6 0 -0.691853 1.010276 -0.462083 8 1 0 -1.029863 2.040238 -0.523955 9 1 0 -0.463675 0.683425 -1.471094 10 6 0 0.605206 0.985316 0.386033 11 1 0 1.273643 1.756214 0.016453 12 1 0 0.351493 1.241032 1.411406 13 6 0 1.323996 -0.342660 0.356255 14 1 0 0.840774 -1.154468 0.866968 15 6 0 2.472328 -0.548492 -0.256013 16 1 0 2.946747 -1.511486 -0.260890 17 1 0 2.987534 0.238308 -0.776585 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8433521 2.1646440 1.7506527 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 227.4031029087 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 1.02D-02 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\react_gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000117 -0.000030 -0.000045 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7710 S= 0.5105 Keep R1 and R2 ints in memory in canonical form, NReq=9440208. 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(UHF) = -232.248068223 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7712 S= 0.5105 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7712, after 0.7504 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023323 -0.000026217 -0.000011127 2 1 0.000006410 0.000018557 0.000000857 3 1 0.000002240 0.000011382 0.000003636 4 6 0.000017675 -0.000009128 -0.000021525 5 1 -0.000006608 0.000001542 0.000006268 6 1 0.000005266 0.000000235 -0.000003374 7 6 -0.000015772 0.000006283 0.000023686 8 1 0.000009091 -0.000006548 0.000003665 9 1 0.000001484 0.000003052 -0.000006746 10 6 -0.000005634 -0.000004369 0.000001531 11 1 -0.000000481 0.000004713 0.000003900 12 1 0.000004205 0.000006713 -0.000002748 13 6 0.000018362 -0.000002086 0.000010728 14 1 0.000006210 -0.000002670 -0.000002511 15 6 -0.000021851 0.000001957 -0.000005026 16 1 0.000001289 -0.000002543 -0.000000598 17 1 0.000001437 -0.000000873 -0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026217 RMS 0.000010006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029987 RMS 0.000007175 Search for a local minimum. Step number 20 out of a maximum of 89 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 15 16 17 18 19 20 DE= -1.30D-07 DEPred=-8.23D-08 R= 1.58D+00 Trust test= 1.58D+00 RLast= 4.89D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00043 0.00166 0.00180 0.00451 0.00510 Eigenvalues --- 0.02187 0.02728 0.03002 0.04288 0.04504 Eigenvalues --- 0.04714 0.05220 0.05942 0.07782 0.08624 Eigenvalues --- 0.09373 0.09894 0.10733 0.12118 0.13741 Eigenvalues --- 0.14079 0.15647 0.15979 0.16006 0.16058 Eigenvalues --- 0.20002 0.21498 0.25490 0.27311 0.28818 Eigenvalues --- 0.32930 0.36479 0.37163 0.37223 0.37231 Eigenvalues --- 0.37235 0.37282 0.37305 0.37383 0.37596 Eigenvalues --- 0.37839 0.38181 0.42382 0.46634 0.55980 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.36166573D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.04341 -1.04247 -0.03939 0.03631 0.00215 Iteration 1 RMS(Cart)= 0.00187567 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02978 0.00000 0.00001 0.00001 0.00001 2.02979 R2 2.02964 0.00000 0.00002 -0.00001 0.00001 2.02965 R3 2.84887 0.00000 0.00010 -0.00002 0.00008 2.84895 R4 2.06160 0.00000 0.00000 -0.00001 -0.00002 2.06158 R5 2.05202 0.00000 0.00000 0.00001 0.00001 2.05203 R6 2.92245 -0.00002 -0.00019 -0.00001 -0.00019 2.92226 R7 2.05181 0.00000 0.00001 0.00000 0.00001 2.05182 R8 2.05016 0.00000 0.00003 -0.00002 0.00001 2.05017 R9 2.92895 0.00000 0.00005 -0.00002 0.00002 2.92897 R10 2.05075 0.00000 0.00000 -0.00001 0.00000 2.05075 R11 2.05377 0.00000 -0.00001 -0.00001 -0.00002 2.05375 R12 2.85409 0.00000 -0.00007 0.00006 -0.00002 2.85407 R13 2.02947 0.00000 0.00001 -0.00001 0.00000 2.02947 R14 2.48979 0.00002 -0.00001 0.00008 0.00007 2.48985 R15 2.02867 0.00000 0.00000 0.00000 0.00000 2.02867 R16 2.03133 0.00000 0.00001 -0.00001 0.00000 2.03134 A1 2.06337 0.00000 -0.00006 0.00000 -0.00005 2.06331 A2 2.09051 -0.00001 -0.00016 -0.00002 -0.00018 2.09033 A3 2.10558 0.00000 -0.00006 -0.00002 -0.00007 2.10550 A4 1.90161 0.00000 -0.00008 -0.00007 -0.00015 1.90146 A5 1.92113 0.00002 -0.00011 0.00015 0.00004 1.92117 A6 1.85585 0.00000 0.00002 0.00001 0.00003 1.85589 A7 1.88395 0.00001 0.00013 -0.00008 0.00005 1.88400 A8 1.90681 0.00001 0.00001 0.00009 0.00010 1.90690 A9 1.88936 0.00000 0.00015 -0.00006 0.00009 1.88945 A10 1.91350 0.00000 0.00006 0.00002 0.00008 1.91357 A11 1.99545 0.00000 0.00002 -0.00001 0.00001 1.99545 A12 1.87367 0.00000 -0.00004 0.00004 0.00000 1.87367 A13 1.88281 -0.00001 -0.00009 0.00002 -0.00007 1.88274 A14 1.90505 0.00001 -0.00011 -0.00001 -0.00011 1.90493 A15 1.89406 -0.00001 -0.00008 -0.00001 -0.00009 1.89397 A16 1.89348 -0.00001 0.00007 -0.00014 -0.00007 1.89341 A17 1.98411 0.00002 -0.00018 0.00013 -0.00004 1.98406 A18 1.87335 0.00000 0.00004 0.00001 0.00005 1.87340 A19 1.90154 0.00000 0.00010 -0.00001 0.00009 1.90163 A20 1.91409 0.00000 0.00006 0.00001 0.00007 1.91416 A21 2.02766 -0.00001 0.00000 0.00000 0.00000 2.02766 A22 2.16678 0.00000 0.00000 0.00001 0.00001 2.16679 A23 2.08870 0.00000 0.00000 -0.00001 -0.00001 2.08869 A24 2.12636 0.00000 0.00001 0.00001 0.00001 2.12637 A25 2.12755 0.00000 0.00002 -0.00003 -0.00001 2.12755 A26 2.02927 0.00000 -0.00003 0.00002 -0.00001 2.02926 A27 3.78556 0.00001 0.00005 -0.00014 -0.00009 3.78547 A28 4.11440 0.00003 -0.00007 0.00022 0.00014 4.11455 D1 1.41638 -0.00001 -0.00001 -0.00015 -0.00016 1.41622 D2 -2.83812 0.00000 -0.00009 -0.00009 -0.00019 -2.83831 D3 -1.48879 0.00001 0.00129 0.00003 0.00132 -1.48747 D4 0.53990 0.00001 0.00121 0.00008 0.00130 0.54120 D5 2.16516 -0.00001 -0.00036 -0.00066 -0.00102 2.16414 D6 0.19124 -0.00001 -0.00033 -0.00042 -0.00075 0.19049 D7 -1.70974 -0.00001 -0.00022 -0.00037 -0.00058 -1.71032 D8 -1.19274 0.00000 0.00162 -0.00040 0.00122 -1.19152 D9 3.11653 0.00000 0.00165 -0.00016 0.00149 3.11802 D10 1.21555 0.00000 0.00176 -0.00011 0.00165 1.21720 D11 0.76093 0.00001 -0.00011 -0.00029 -0.00039 0.76054 D12 -1.27789 0.00000 -0.00017 -0.00032 -0.00049 -1.27838 D13 2.85979 0.00000 -0.00009 -0.00031 -0.00041 2.85939 D14 -1.25014 0.00000 -0.00021 -0.00030 -0.00051 -1.25066 D15 2.99423 0.00000 -0.00028 -0.00034 -0.00061 2.99362 D16 0.84872 -0.00001 -0.00020 -0.00033 -0.00053 0.84820 D17 -2.94742 0.00000 -0.00137 -0.00085 -0.00222 -2.94964 D18 -0.91728 0.00000 -0.00133 -0.00091 -0.00225 -0.91953 D19 1.21705 0.00000 -0.00132 -0.00092 -0.00224 1.21482 D20 -0.84491 -0.00001 -0.00123 -0.00092 -0.00215 -0.84706 D21 1.18523 -0.00001 -0.00119 -0.00098 -0.00217 1.18306 D22 -2.96362 -0.00001 -0.00118 -0.00099 -0.00216 -2.96578 D23 1.18569 0.00000 -0.00138 -0.00086 -0.00224 1.18345 D24 -3.06736 -0.00001 -0.00134 -0.00093 -0.00227 -3.06962 D25 -0.93302 -0.00001 -0.00133 -0.00093 -0.00226 -0.93528 D26 -1.22143 0.00000 -0.00065 -0.00027 -0.00091 -1.22235 D27 1.90996 0.00000 -0.00054 -0.00033 -0.00086 1.90910 D28 2.94722 0.00000 -0.00050 -0.00033 -0.00083 2.94639 D29 -0.20457 0.00000 -0.00039 -0.00039 -0.00078 -0.20535 D30 0.90148 0.00000 -0.00064 -0.00035 -0.00098 0.90050 D31 -2.25031 0.00000 -0.00053 -0.00041 -0.00093 -2.25124 D32 -3.13177 0.00000 0.00011 -0.00011 -0.00001 -3.13177 D33 0.01216 0.00000 -0.00011 0.00016 0.00006 0.01222 D34 -0.00071 0.00000 0.00022 -0.00018 0.00005 -0.00066 D35 -3.13997 0.00000 0.00001 0.00010 0.00011 -3.13986 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005312 0.001800 NO RMS Displacement 0.001876 0.001200 NO Predicted change in Energy=-8.704749D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.557675 2.663273 3.605417 2 1 0 1.603844 3.156377 3.633496 3 1 0 2.929232 2.224087 4.512409 4 6 0 3.465381 2.856318 2.417284 5 1 0 3.999695 3.800812 2.529510 6 1 0 4.222224 2.077926 2.396080 7 6 0 2.725799 2.885699 1.059535 8 1 0 3.401349 3.292045 0.312923 9 1 0 1.873641 3.554149 1.122879 10 6 0 2.247228 1.497673 0.562867 11 1 0 1.922359 1.593748 -0.468106 12 1 0 3.094433 0.817041 0.573390 13 6 0 1.118253 0.916915 1.380898 14 1 0 1.368866 0.598684 2.375527 15 6 0 -0.121171 0.796537 0.950391 16 1 0 -0.897558 0.385724 1.567570 17 1 0 -0.411152 1.101932 -0.038616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074120 0.000000 3 H 1.074046 1.843450 0.000000 4 C 1.507600 2.243775 2.253158 0.000000 5 H 2.128614 2.715545 2.750245 1.090942 0.000000 6 H 2.139125 3.090335 2.484360 1.085889 1.742314 7 C 2.561104 2.820873 3.521570 1.546392 2.149667 8 H 3.456539 3.778311 4.358797 2.149952 2.351621 9 H 2.724804 2.556210 3.791076 2.167047 2.561164 10 C 3.272936 3.548803 4.073290 2.601669 3.499039 11 H 4.259237 4.400728 5.120220 3.507204 4.262882 12 H 3.590247 4.130206 4.186041 2.774203 3.680869 13 C 3.173356 3.213283 3.846388 3.216270 4.235432 14 H 2.681124 2.859982 3.105308 3.081239 4.147120 15 C 4.208334 3.967817 4.902124 4.388374 5.338616 16 H 4.612883 4.266332 5.166815 5.085380 6.047417 17 H 4.952848 4.665337 5.755800 4.912925 5.773630 6 7 8 9 10 6 H 0.000000 7 C 2.162900 0.000000 8 H 2.547050 1.085778 0.000000 9 H 3.052232 1.084901 1.748891 0.000000 10 C 2.756443 1.549944 2.148078 2.163856 0.000000 11 H 3.705047 2.156001 2.383617 2.525228 1.085208 12 H 2.486753 2.156751 2.507526 3.046971 1.086797 13 C 3.466003 2.561950 3.463284 2.755392 1.510311 14 H 3.214069 2.967076 3.954683 3.249415 2.205774 15 C 4.753636 3.532951 4.363722 3.407851 2.500215 16 H 5.455470 4.431331 5.338674 4.232755 3.483610 17 H 5.324330 3.772032 4.410821 3.547213 2.754156 11 12 13 14 15 11 H 0.000000 12 H 1.749785 0.000000 13 C 2.126854 2.137131 0.000000 14 H 3.063129 2.504588 1.073949 0.000000 15 C 2.612220 3.237693 1.317573 2.071320 0.000000 16 H 3.681743 4.136474 2.092966 2.415538 1.073524 17 H 2.423143 3.569992 2.094835 3.041350 1.074938 16 17 16 H 0.000000 17 H 1.824658 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660695 -1.329170 -0.078053 2 1 0 -1.252537 -1.701533 -0.999186 3 1 0 -2.125063 -2.029078 0.591324 4 6 0 -1.844764 0.154869 0.113274 5 1 0 -2.769374 0.463194 -0.376814 6 1 0 -1.967611 0.382303 1.167948 7 6 0 -0.692291 1.010477 -0.462112 8 1 0 -1.031101 2.040197 -0.523737 9 1 0 -0.464371 0.683870 -1.471265 10 6 0 0.605347 0.986556 0.385171 11 1 0 1.273756 1.756553 0.013674 12 1 0 0.352365 1.244254 1.410218 13 6 0 1.323548 -0.341769 0.357286 14 1 0 0.840764 -1.152238 0.870536 15 6 0 2.470935 -0.549444 -0.256206 16 1 0 2.944959 -1.512638 -0.259640 17 1 0 2.985733 0.236004 -0.779223 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8382642 2.1664950 1.7515623 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 227.4170287609 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 1.02D-02 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\react_gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000194 -0.000064 -0.000065 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7712 S= 0.5105 Keep R1 and R2 ints in memory in canonical form, NReq=9440208. 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(UHF) = -232.248068331 A.U. after 15 cycles NFock= 15 Conv=0.77D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7714 S= 0.5106 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7714, after 0.7504 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009735 -0.000001447 -0.000019979 2 1 0.000002897 0.000005221 0.000002623 3 1 0.000001445 0.000003085 0.000001887 4 6 0.000016618 -0.000008245 0.000032865 5 1 0.000005744 0.000003431 -0.000000394 6 1 0.000004348 0.000001732 -0.000004039 7 6 -0.000038427 -0.000006120 -0.000029090 8 1 0.000004512 -0.000004184 0.000004276 9 1 0.000007484 0.000006071 0.000006548 10 6 0.000001270 0.000022727 0.000007980 11 1 0.000000391 -0.000003047 0.000001002 12 1 0.000001013 -0.000004833 0.000001364 13 6 0.000001680 -0.000016047 0.000000978 14 1 0.000001231 0.000000496 -0.000003155 15 6 -0.000006111 0.000000447 -0.000004877 16 1 0.000003166 -0.000001542 0.000000938 17 1 0.000002477 0.000002255 0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038427 RMS 0.000010471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031288 RMS 0.000006673 Search for a local minimum. Step number 21 out of a maximum of 89 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 14 15 16 17 18 19 20 21 DE= -1.08D-07 DEPred=-8.70D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 7.91D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00042 0.00154 0.00170 0.00381 0.00511 Eigenvalues --- 0.02221 0.02735 0.03011 0.04298 0.04340 Eigenvalues --- 0.04706 0.05213 0.05933 0.07904 0.08685 Eigenvalues --- 0.09011 0.10066 0.10835 0.12078 0.13764 Eigenvalues --- 0.14037 0.15636 0.15934 0.16010 0.16061 Eigenvalues --- 0.20079 0.21507 0.24448 0.27485 0.28702 Eigenvalues --- 0.33843 0.36675 0.37171 0.37230 0.37232 Eigenvalues --- 0.37236 0.37297 0.37304 0.37378 0.37624 Eigenvalues --- 0.37966 0.38198 0.43952 0.46813 0.55968 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-7.20839522D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.47533 -0.69196 0.09548 0.12973 -0.00858 Iteration 1 RMS(Cart)= 0.00079775 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02979 0.00000 0.00000 0.00000 0.00000 2.02980 R2 2.02965 0.00000 0.00000 0.00000 0.00001 2.02966 R3 2.84895 -0.00001 0.00003 -0.00003 -0.00001 2.84894 R4 2.06158 0.00001 0.00000 0.00001 0.00001 2.06159 R5 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R6 2.92226 0.00002 0.00000 0.00007 0.00007 2.92233 R7 2.05182 0.00000 0.00000 -0.00001 0.00000 2.05182 R8 2.05017 0.00000 -0.00001 0.00000 -0.00001 2.05016 R9 2.92897 0.00000 0.00001 -0.00004 -0.00003 2.92894 R10 2.05075 0.00000 -0.00001 0.00001 0.00000 2.05074 R11 2.05375 0.00000 0.00000 0.00000 0.00001 2.05376 R12 2.85407 0.00000 0.00000 -0.00001 -0.00001 2.85406 R13 2.02947 0.00000 0.00000 0.00000 0.00000 2.02947 R14 2.48985 0.00000 0.00001 0.00000 0.00001 2.48986 R15 2.02867 0.00000 0.00000 0.00000 0.00000 2.02866 R16 2.03134 0.00000 0.00000 0.00000 0.00000 2.03133 A1 2.06331 0.00000 -0.00004 0.00000 -0.00004 2.06327 A2 2.09033 0.00000 -0.00009 0.00002 -0.00007 2.09026 A3 2.10550 0.00000 -0.00001 0.00000 -0.00001 2.10550 A4 1.90146 0.00000 -0.00001 0.00003 0.00002 1.90148 A5 1.92117 0.00001 0.00007 0.00000 0.00007 1.92124 A6 1.85589 -0.00001 -0.00002 0.00001 -0.00001 1.85588 A7 1.88400 0.00000 0.00006 -0.00002 0.00004 1.88404 A8 1.90690 0.00001 0.00003 -0.00001 0.00002 1.90692 A9 1.88945 0.00000 0.00003 -0.00001 0.00002 1.88947 A10 1.91357 -0.00001 0.00002 -0.00007 -0.00005 1.91353 A11 1.99545 0.00001 -0.00007 0.00003 -0.00004 1.99541 A12 1.87367 0.00000 0.00001 0.00002 0.00003 1.87370 A13 1.88274 -0.00001 -0.00003 -0.00004 -0.00007 1.88268 A14 1.90493 0.00001 0.00004 0.00007 0.00011 1.90505 A15 1.89397 -0.00001 -0.00002 0.00004 0.00001 1.89398 A16 1.89341 -0.00001 -0.00004 0.00001 -0.00003 1.89338 A17 1.98406 0.00003 0.00006 0.00003 0.00009 1.98416 A18 1.87340 0.00000 0.00000 -0.00002 -0.00002 1.87339 A19 1.90163 -0.00001 0.00004 -0.00003 0.00001 1.90164 A20 1.91416 -0.00001 -0.00003 -0.00004 -0.00007 1.91409 A21 2.02766 0.00000 -0.00002 0.00002 0.00000 2.02766 A22 2.16679 0.00000 0.00001 -0.00003 -0.00002 2.16677 A23 2.08869 0.00000 0.00001 0.00001 0.00002 2.08871 A24 2.12637 0.00000 0.00000 -0.00001 -0.00002 2.12636 A25 2.12755 0.00000 -0.00001 0.00000 -0.00002 2.12753 A26 2.02926 0.00000 0.00001 0.00002 0.00003 2.02929 A27 3.78547 0.00000 0.00005 0.00001 0.00006 3.78553 A28 4.11455 0.00002 0.00011 0.00002 0.00013 4.11467 D1 1.41622 0.00000 -0.00005 -0.00013 -0.00018 1.41604 D2 -2.83831 0.00000 -0.00005 -0.00009 -0.00014 -2.83844 D3 -1.48747 0.00000 0.00066 -0.00025 0.00040 -1.48706 D4 0.54120 0.00001 0.00066 -0.00021 0.00045 0.54164 D5 2.16414 -0.00001 -0.00083 -0.00018 -0.00101 2.16313 D6 0.19049 0.00000 -0.00055 -0.00010 -0.00065 0.18985 D7 -1.71032 0.00000 -0.00054 -0.00016 -0.00070 -1.71102 D8 -1.19152 0.00000 0.00014 -0.00046 -0.00032 -1.19184 D9 3.11802 0.00000 0.00042 -0.00038 0.00004 3.11806 D10 1.21720 0.00000 0.00043 -0.00044 -0.00001 1.21720 D11 0.76054 0.00000 -0.00047 -0.00008 -0.00055 0.75998 D12 -1.27838 0.00000 -0.00051 -0.00006 -0.00057 -1.27895 D13 2.85939 -0.00001 -0.00052 -0.00012 -0.00065 2.85874 D14 -1.25066 0.00000 -0.00049 -0.00008 -0.00057 -1.25123 D15 2.99362 0.00000 -0.00053 -0.00006 -0.00059 2.99303 D16 0.84820 -0.00001 -0.00054 -0.00013 -0.00067 0.84753 D17 -2.94964 0.00000 -0.00047 -0.00023 -0.00070 -2.95034 D18 -0.91953 0.00000 -0.00050 -0.00023 -0.00073 -0.92026 D19 1.21482 0.00000 -0.00053 -0.00025 -0.00078 1.21403 D20 -0.84706 0.00000 -0.00049 -0.00026 -0.00075 -0.84781 D21 1.18306 -0.00001 -0.00053 -0.00025 -0.00078 1.18227 D22 -2.96578 -0.00001 -0.00056 -0.00027 -0.00083 -2.96661 D23 1.18345 0.00000 -0.00047 -0.00022 -0.00069 1.18276 D24 -3.06962 0.00000 -0.00051 -0.00021 -0.00072 -3.07035 D25 -0.93528 0.00000 -0.00054 -0.00023 -0.00077 -0.93605 D26 -1.22235 0.00000 0.00013 -0.00026 -0.00014 -1.22248 D27 1.90910 0.00000 0.00009 -0.00014 -0.00005 1.90904 D28 2.94639 -0.00001 0.00009 -0.00031 -0.00022 2.94617 D29 -0.20535 -0.00001 0.00006 -0.00019 -0.00014 -0.20549 D30 0.90050 0.00000 0.00009 -0.00025 -0.00017 0.90033 D31 -2.25124 0.00000 0.00005 -0.00013 -0.00008 -2.25132 D32 -3.13177 0.00000 -0.00008 0.00002 -0.00006 -3.13183 D33 0.01222 0.00000 0.00007 -0.00021 -0.00014 0.01208 D34 -0.00066 0.00000 -0.00012 0.00014 0.00003 -0.00063 D35 -3.13986 0.00000 0.00004 -0.00009 -0.00005 -3.13991 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002530 0.001800 NO RMS Displacement 0.000798 0.001200 YES Predicted change in Energy=-1.622783D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.557049 2.663700 3.605290 2 1 0 1.603678 3.157716 3.633041 3 1 0 2.928093 2.224648 4.512562 4 6 0 3.465260 2.855917 2.417415 5 1 0 4.000292 3.800006 2.529690 6 1 0 4.221506 2.076939 2.396422 7 6 0 2.725905 2.885750 1.059511 8 1 0 3.401683 3.292042 0.313077 9 1 0 1.873926 3.554418 1.122883 10 6 0 2.247185 1.497916 0.562497 11 1 0 1.921839 1.594384 -0.468289 12 1 0 3.094463 0.817356 0.572337 13 6 0 1.118693 0.916604 1.380786 14 1 0 1.369858 0.597793 2.375090 15 6 0 -0.120935 0.796335 0.950823 16 1 0 -0.896955 0.385063 1.568154 17 1 0 -0.411443 1.102353 -0.037836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074122 0.000000 3 H 1.074049 1.843433 0.000000 4 C 1.507595 2.243728 2.253152 0.000000 5 H 2.128628 2.715452 2.750117 1.090948 0.000000 6 H 2.139174 3.090360 2.484508 1.085889 1.742313 7 C 2.561018 2.820712 3.521576 1.546428 2.149734 8 H 3.456427 3.777965 4.358817 2.149996 2.351538 9 H 2.724405 2.555641 3.790710 2.167040 2.561416 10 C 3.273173 3.549264 4.073670 2.601653 3.498979 11 H 4.259222 4.400697 5.120415 3.507264 4.262934 12 H 3.591184 4.131299 4.187305 2.774443 3.680756 13 C 3.173268 3.214101 3.846157 3.215885 4.235281 14 H 2.681564 2.861873 3.105405 3.080849 4.146957 15 C 4.207713 3.967960 4.901289 4.387889 5.338480 16 H 4.612186 4.266677 5.165714 5.084810 6.047265 17 H 4.951981 4.664822 5.754839 4.912441 5.773468 6 7 8 9 10 6 H 0.000000 7 C 2.162945 0.000000 8 H 2.547334 1.085777 0.000000 9 H 3.052208 1.084896 1.748904 0.000000 10 C 2.756174 1.549929 2.148014 2.163921 0.000000 11 H 3.705117 2.155996 2.383802 2.525045 1.085207 12 H 2.486778 2.156717 2.507125 3.047018 1.086802 13 C 3.464873 2.562008 3.463344 2.755895 1.510303 14 H 3.212510 2.967215 3.954641 3.250191 2.205769 15 C 4.752525 3.532983 4.363956 3.408240 2.500201 16 H 5.454091 4.431396 5.338917 4.233304 3.483590 17 H 5.323500 3.771953 4.411101 3.547225 2.754119 11 12 13 14 15 11 H 0.000000 12 H 1.749778 0.000000 13 C 2.126854 2.137079 0.000000 14 H 3.063116 2.504473 1.073948 0.000000 15 C 2.612218 3.237665 1.317577 2.071333 0.000000 16 H 3.681733 4.136416 2.092959 2.415542 1.073522 17 H 2.423137 3.570002 2.094829 3.041353 1.074936 16 17 16 H 0.000000 17 H 1.824672 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660454 -1.329265 -0.078344 2 1 0 -1.253080 -1.701110 -1.000036 3 1 0 -2.124569 -2.029527 0.590843 4 6 0 -1.844528 0.154664 0.113790 5 1 0 -2.769529 0.463142 -0.375478 6 1 0 -1.966588 0.381691 1.168643 7 6 0 -0.692452 1.010495 -0.462159 8 1 0 -1.031479 2.040148 -0.523694 9 1 0 -0.464937 0.683835 -1.471382 10 6 0 0.605479 0.986948 0.384659 11 1 0 1.273887 1.756572 0.012390 12 1 0 0.352883 1.245436 1.409607 13 6 0 1.323483 -0.341492 0.357610 14 1 0 0.840828 -1.151447 0.871790 15 6 0 2.470610 -0.549815 -0.256160 16 1 0 2.944529 -1.513061 -0.258927 17 1 0 2.985225 0.235116 -0.780128 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8369126 2.1668709 1.7517320 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 227.4186927865 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 1.02D-02 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\react_gauche_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000065 -0.000040 -0.000002 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7714 S= 0.5106 Keep R1 and R2 ints in memory in canonical form, NReq=9440208. 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(UHF) = -232.248068355 A.U. after 14 cycles NFock= 14 Conv=0.81D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7714 S= 0.5107 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7714, after 0.7504 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001398 0.000003529 -0.000009600 2 1 0.000000644 -0.000000283 0.000001874 3 1 0.000000831 -0.000000016 0.000000373 4 6 0.000005147 -0.000004129 0.000016241 5 1 0.000000459 0.000000585 -0.000001560 6 1 0.000002319 0.000000247 -0.000000421 7 6 -0.000011174 -0.000008243 -0.000018097 8 1 0.000002351 0.000001270 0.000002982 9 1 0.000001463 0.000000896 0.000001875 10 6 0.000002457 0.000016041 0.000006477 11 1 0.000000399 -0.000001004 0.000000213 12 1 0.000001551 -0.000000621 0.000000295 13 6 0.000001107 -0.000011182 -0.000000732 14 1 -0.000000773 0.000001060 -0.000000901 15 6 -0.000006448 0.000005906 0.000002045 16 1 0.000000082 -0.000002076 -0.000000673 17 1 0.000000983 -0.000001979 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018097 RMS 0.000005422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011977 RMS 0.000002725 Search for a local minimum. Step number 22 out of a maximum of 89 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 14 15 16 17 18 19 20 21 22 DE= -2.38D-08 DEPred=-1.62D-08 R= 1.46D+00 Trust test= 1.46D+00 RLast= 3.15D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00040 0.00151 0.00171 0.00377 0.00505 Eigenvalues --- 0.02271 0.02743 0.03014 0.04226 0.04330 Eigenvalues --- 0.04769 0.05217 0.05872 0.07993 0.08582 Eigenvalues --- 0.08892 0.09954 0.10811 0.12049 0.13819 Eigenvalues --- 0.13848 0.15678 0.15919 0.16015 0.16063 Eigenvalues --- 0.20221 0.21555 0.22229 0.27493 0.28852 Eigenvalues --- 0.32610 0.36502 0.37165 0.37227 0.37231 Eigenvalues --- 0.37234 0.37276 0.37317 0.37342 0.37489 Eigenvalues --- 0.37809 0.38215 0.42509 0.46586 0.55977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.15739324D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.13167 -0.03549 -0.29305 0.20200 -0.00513 Iteration 1 RMS(Cart)= 0.00010976 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02980 0.00000 0.00000 0.00000 0.00000 2.02980 R2 2.02966 0.00000 0.00000 0.00000 0.00000 2.02966 R3 2.84894 -0.00001 -0.00001 -0.00001 -0.00002 2.84892 R4 2.06159 0.00000 0.00000 0.00000 0.00000 2.06160 R5 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R6 2.92233 0.00001 0.00002 0.00002 0.00004 2.92237 R7 2.05182 0.00000 0.00000 0.00000 0.00000 2.05182 R8 2.05016 0.00000 -0.00001 0.00000 0.00000 2.05015 R9 2.92894 -0.00001 -0.00001 -0.00002 -0.00003 2.92891 R10 2.05074 0.00000 0.00000 0.00000 0.00000 2.05074 R11 2.05376 0.00000 0.00000 0.00000 0.00001 2.05376 R12 2.85406 0.00001 0.00001 0.00001 0.00002 2.85408 R13 2.02947 0.00000 0.00000 0.00000 0.00000 2.02946 R14 2.48986 0.00000 0.00001 0.00000 0.00001 2.48987 R15 2.02866 0.00000 0.00000 0.00000 0.00000 2.02866 R16 2.03133 0.00000 0.00000 0.00000 0.00000 2.03133 A1 2.06327 0.00000 0.00000 -0.00001 -0.00001 2.06326 A2 2.09026 0.00000 0.00000 0.00001 0.00000 2.09026 A3 2.10550 0.00000 0.00000 0.00000 0.00000 2.10549 A4 1.90148 0.00000 0.00000 0.00002 0.00001 1.90149 A5 1.92124 0.00000 0.00003 -0.00001 0.00003 1.92127 A6 1.85588 0.00000 0.00000 0.00000 0.00000 1.85588 A7 1.88404 0.00000 -0.00001 -0.00001 -0.00001 1.88403 A8 1.90692 0.00000 0.00001 0.00000 0.00001 1.90693 A9 1.88947 0.00000 -0.00001 -0.00001 -0.00002 1.88945 A10 1.91353 0.00000 -0.00001 -0.00001 -0.00002 1.91350 A11 1.99541 0.00000 -0.00001 0.00000 -0.00001 1.99541 A12 1.87370 0.00000 0.00001 0.00000 0.00001 1.87371 A13 1.88268 0.00000 0.00000 0.00001 0.00002 1.88269 A14 1.90505 0.00000 0.00002 0.00001 0.00003 1.90507 A15 1.89398 0.00000 0.00001 -0.00001 0.00000 1.89398 A16 1.89338 0.00000 -0.00003 0.00001 -0.00002 1.89336 A17 1.98416 0.00001 0.00004 0.00001 0.00005 1.98421 A18 1.87339 0.00000 0.00000 -0.00001 -0.00001 1.87337 A19 1.90164 0.00000 -0.00001 0.00000 -0.00001 1.90163 A20 1.91409 0.00000 -0.00001 0.00000 -0.00002 1.91407 A21 2.02766 0.00000 0.00000 0.00001 0.00000 2.02766 A22 2.16677 0.00000 0.00000 0.00000 0.00000 2.16678 A23 2.08871 0.00000 0.00000 -0.00001 0.00000 2.08870 A24 2.12636 0.00000 0.00000 0.00000 0.00000 2.12636 A25 2.12753 0.00000 -0.00001 0.00000 -0.00001 2.12753 A26 2.02929 0.00000 0.00001 0.00000 0.00000 2.02930 A27 3.78553 0.00000 -0.00001 0.00001 0.00000 3.78552 A28 4.11467 0.00000 0.00005 -0.00001 0.00005 4.11472 D1 1.41604 0.00000 0.00000 -0.00017 -0.00017 1.41587 D2 -2.83844 0.00000 0.00002 -0.00017 -0.00015 -2.83859 D3 -1.48706 0.00000 0.00006 -0.00016 -0.00011 -1.48717 D4 0.54164 0.00000 0.00008 -0.00016 -0.00008 0.54156 D5 2.16313 0.00000 -0.00018 -0.00006 -0.00024 2.16289 D6 0.18985 0.00000 -0.00009 -0.00008 -0.00017 0.18967 D7 -1.71102 0.00000 -0.00010 -0.00009 -0.00019 -1.71121 D8 -1.19184 0.00000 -0.00010 -0.00017 -0.00026 -1.19211 D9 3.11806 0.00000 -0.00001 -0.00018 -0.00019 3.11787 D10 1.21720 0.00000 -0.00002 -0.00019 -0.00021 1.21699 D11 0.75998 0.00000 -0.00011 0.00003 -0.00008 0.75991 D12 -1.27895 0.00000 -0.00011 0.00005 -0.00006 -1.27901 D13 2.85874 0.00000 -0.00012 0.00005 -0.00008 2.85866 D14 -1.25123 0.00000 -0.00012 0.00004 -0.00008 -1.25130 D15 2.99303 0.00000 -0.00012 0.00005 -0.00006 2.99296 D16 0.84753 0.00000 -0.00013 0.00005 -0.00008 0.84745 D17 -2.95034 0.00000 -0.00003 -0.00003 -0.00006 -2.95040 D18 -0.92026 0.00000 -0.00005 -0.00004 -0.00008 -0.92035 D19 1.21403 0.00000 -0.00006 -0.00003 -0.00009 1.21395 D20 -0.84781 0.00000 -0.00005 -0.00003 -0.00008 -0.84789 D21 1.18227 0.00000 -0.00007 -0.00004 -0.00011 1.18217 D22 -2.96661 0.00000 -0.00008 -0.00003 -0.00011 -2.96672 D23 1.18276 0.00000 -0.00003 -0.00002 -0.00005 1.18271 D24 -3.07035 0.00000 -0.00004 -0.00003 -0.00007 -3.07042 D25 -0.93605 0.00000 -0.00006 -0.00002 -0.00007 -0.93613 D26 -1.22248 0.00000 0.00004 -0.00004 0.00000 -1.22248 D27 1.90904 0.00000 0.00005 -0.00009 -0.00003 1.90901 D28 2.94617 0.00000 0.00000 -0.00003 -0.00003 2.94614 D29 -0.20549 0.00000 0.00002 -0.00008 -0.00006 -0.20555 D30 0.90033 0.00000 0.00002 -0.00002 0.00000 0.90033 D31 -2.25132 0.00000 0.00003 -0.00007 -0.00003 -2.25136 D32 -3.13183 0.00000 -0.00003 0.00000 -0.00003 -3.13186 D33 0.01208 0.00000 -0.00001 0.00007 0.00006 0.01214 D34 -0.00063 0.00000 -0.00002 -0.00005 -0.00007 -0.00070 D35 -3.13991 0.00000 0.00000 0.00002 0.00002 -3.13989 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000544 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-1.718951D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0741 -DE/DX = 0.0 ! ! R2 R(1,3) 1.074 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5076 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0909 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0859 -DE/DX = 0.0 ! ! R6 R(4,7) 1.5464 -DE/DX = 0.0 ! ! R7 R(7,8) 1.0858 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0849 -DE/DX = 0.0 ! ! R9 R(7,10) 1.5499 -DE/DX = 0.0 ! ! R10 R(10,11) 1.0852 -DE/DX = 0.0 ! ! R11 R(10,12) 1.0868 -DE/DX = 0.0 ! ! R12 R(10,13) 1.5103 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0739 -DE/DX = 0.0 ! ! R14 R(13,15) 1.3176 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0735 -DE/DX = 0.0 ! ! R16 R(15,17) 1.0749 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2169 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.7632 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.6361 -DE/DX = 0.0 ! ! A4 A(1,4,5) 108.9469 -DE/DX = 0.0 ! ! A5 A(1,4,6) 110.0789 -DE/DX = 0.0 ! ! A6 A(5,4,6) 106.334 -DE/DX = 0.0 ! ! A7 A(5,4,7) 107.9478 -DE/DX = 0.0 ! ! A8 A(6,4,7) 109.2585 -DE/DX = 0.0 ! ! A9 A(4,7,8) 108.2586 -DE/DX = 0.0 ! ! A10 A(4,7,9) 109.6369 -DE/DX = 0.0 ! ! A11 A(4,7,10) 114.3288 -DE/DX = 0.0 ! ! A12 A(8,7,9) 107.3552 -DE/DX = 0.0 ! ! A13 A(8,7,10) 107.8694 -DE/DX = 0.0 ! ! A14 A(9,7,10) 109.1511 -DE/DX = 0.0 ! ! A15 A(7,10,11) 108.5172 -DE/DX = 0.0 ! ! A16 A(7,10,12) 108.4827 -DE/DX = 0.0 ! ! A17 A(7,10,13) 113.6837 -DE/DX = 0.0 ! ! A18 A(11,10,12) 107.3371 -DE/DX = 0.0 ! ! A19 A(11,10,13) 108.9559 -DE/DX = 0.0 ! ! A20 A(12,10,13) 109.6691 -DE/DX = 0.0 ! ! A21 A(10,13,14) 116.1765 -DE/DX = 0.0 ! ! A22 A(10,13,15) 124.1469 -DE/DX = 0.0 ! ! A23 A(14,13,15) 119.6741 -DE/DX = 0.0 ! ! A24 A(13,15,16) 121.8313 -DE/DX = 0.0 ! ! A25 A(13,15,17) 121.8987 -DE/DX = 0.0 ! ! A26 A(16,15,17) 116.2699 -DE/DX = 0.0 ! ! A27 L(1,4,7,5,-1) 216.8947 -DE/DX = 0.0 ! ! A28 L(1,4,7,5,-2) 235.7535 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 81.133 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -162.6308 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -85.2023 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 31.0338 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 123.938 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) 10.8774 -DE/DX = 0.0 ! ! D7 D(2,1,7,10) -98.0342 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) -68.2876 -DE/DX = 0.0 ! ! D9 D(3,1,7,9) 178.6517 -DE/DX = 0.0 ! ! D10 D(3,1,7,10) 69.7402 -DE/DX = 0.0 ! ! D11 D(5,4,7,8) 43.5439 -DE/DX = 0.0 ! ! D12 D(5,4,7,9) -73.2783 -DE/DX = 0.0 ! ! D13 D(5,4,7,10) 163.7936 -DE/DX = 0.0 ! ! D14 D(6,4,7,8) -71.69 -DE/DX = 0.0 ! ! D15 D(6,4,7,9) 171.4878 -DE/DX = 0.0 ! ! D16 D(6,4,7,10) 48.5597 -DE/DX = 0.0 ! ! D17 D(4,7,10,11) -169.0421 -DE/DX = 0.0 ! ! D18 D(4,7,10,12) -52.7271 -DE/DX = 0.0 ! ! D19 D(4,7,10,13) 69.5591 -DE/DX = 0.0 ! ! D20 D(8,7,10,11) -48.5757 -DE/DX = 0.0 ! ! D21 D(8,7,10,12) 67.7393 -DE/DX = 0.0 ! ! D22 D(8,7,10,13) -169.9745 -DE/DX = 0.0 ! ! D23 D(9,7,10,11) 67.767 -DE/DX = 0.0 ! ! D24 D(9,7,10,12) -175.918 -DE/DX = 0.0 ! ! D25 D(9,7,10,13) -53.6318 -DE/DX = 0.0 ! ! D26 D(7,10,13,14) -70.0431 -DE/DX = 0.0 ! ! D27 D(7,10,13,15) 109.3801 -DE/DX = 0.0 ! ! D28 D(11,10,13,14) 168.8031 -DE/DX = 0.0 ! ! D29 D(11,10,13,15) -11.7737 -DE/DX = 0.0 ! ! D30 D(12,10,13,14) 51.5854 -DE/DX = 0.0 ! ! D31 D(12,10,13,15) -128.9914 -DE/DX = 0.0 ! ! D32 D(10,13,15,16) -179.4406 -DE/DX = 0.0 ! ! D33 D(10,13,15,17) 0.6921 -DE/DX = 0.0 ! ! D34 D(14,13,15,16) -0.0363 -DE/DX = 0.0 ! ! D35 D(14,13,15,17) -179.9036 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.557049 2.663700 3.605290 2 1 0 1.603678 3.157716 3.633041 3 1 0 2.928093 2.224648 4.512562 4 6 0 3.465260 2.855917 2.417415 5 1 0 4.000292 3.800006 2.529690 6 1 0 4.221506 2.076939 2.396422 7 6 0 2.725905 2.885750 1.059511 8 1 0 3.401683 3.292042 0.313077 9 1 0 1.873926 3.554418 1.122883 10 6 0 2.247185 1.497916 0.562497 11 1 0 1.921839 1.594384 -0.468289 12 1 0 3.094463 0.817356 0.572337 13 6 0 1.118693 0.916604 1.380786 14 1 0 1.369858 0.597793 2.375090 15 6 0 -0.120935 0.796335 0.950823 16 1 0 -0.896955 0.385063 1.568154 17 1 0 -0.411443 1.102353 -0.037836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074122 0.000000 3 H 1.074049 1.843433 0.000000 4 C 1.507595 2.243728 2.253152 0.000000 5 H 2.128628 2.715452 2.750117 1.090948 0.000000 6 H 2.139174 3.090360 2.484508 1.085889 1.742313 7 C 2.561018 2.820712 3.521576 1.546428 2.149734 8 H 3.456427 3.777965 4.358817 2.149996 2.351538 9 H 2.724405 2.555641 3.790710 2.167040 2.561416 10 C 3.273173 3.549264 4.073670 2.601653 3.498979 11 H 4.259222 4.400697 5.120415 3.507264 4.262934 12 H 3.591184 4.131299 4.187305 2.774443 3.680756 13 C 3.173268 3.214101 3.846157 3.215885 4.235281 14 H 2.681564 2.861873 3.105405 3.080849 4.146957 15 C 4.207713 3.967960 4.901289 4.387889 5.338480 16 H 4.612186 4.266677 5.165714 5.084810 6.047265 17 H 4.951981 4.664822 5.754839 4.912441 5.773468 6 7 8 9 10 6 H 0.000000 7 C 2.162945 0.000000 8 H 2.547334 1.085777 0.000000 9 H 3.052208 1.084896 1.748904 0.000000 10 C 2.756174 1.549929 2.148014 2.163921 0.000000 11 H 3.705117 2.155996 2.383802 2.525045 1.085207 12 H 2.486778 2.156717 2.507125 3.047018 1.086802 13 C 3.464873 2.562008 3.463344 2.755895 1.510303 14 H 3.212510 2.967215 3.954641 3.250191 2.205769 15 C 4.752525 3.532983 4.363956 3.408240 2.500201 16 H 5.454091 4.431396 5.338917 4.233304 3.483590 17 H 5.323500 3.771953 4.411101 3.547225 2.754119 11 12 13 14 15 11 H 0.000000 12 H 1.749778 0.000000 13 C 2.126854 2.137079 0.000000 14 H 3.063116 2.504473 1.073948 0.000000 15 C 2.612218 3.237665 1.317577 2.071333 0.000000 16 H 3.681733 4.136416 2.092959 2.415542 1.073522 17 H 2.423137 3.570002 2.094829 3.041353 1.074936 16 17 16 H 0.000000 17 H 1.824672 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660454 -1.329265 -0.078344 2 1 0 -1.253080 -1.701110 -1.000036 3 1 0 -2.124569 -2.029527 0.590843 4 6 0 -1.844528 0.154664 0.113790 5 1 0 -2.769529 0.463142 -0.375478 6 1 0 -1.966588 0.381691 1.168643 7 6 0 -0.692452 1.010495 -0.462159 8 1 0 -1.031479 2.040148 -0.523694 9 1 0 -0.464937 0.683835 -1.471382 10 6 0 0.605479 0.986948 0.384659 11 1 0 1.273887 1.756572 0.012390 12 1 0 0.352883 1.245436 1.409607 13 6 0 1.323483 -0.341492 0.357610 14 1 0 0.840828 -1.151447 0.871790 15 6 0 2.470610 -0.549815 -0.256160 16 1 0 2.944529 -1.513061 -0.258927 17 1 0 2.985225 0.235116 -0.780128 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8369126 2.1668709 1.7517320 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (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) (A) Beta Orbitals: 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) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -11.16694 -11.16485 -11.16443 -11.16368 -11.16307 Alpha occ. eigenvalues -- -11.15310 -1.09388 -1.04339 -0.97115 -0.87847 Alpha occ. eigenvalues -- -0.79528 -0.74786 -0.65365 -0.62612 -0.60748 Alpha occ. eigenvalues -- -0.57855 -0.56888 -0.52305 -0.50860 -0.49052 Alpha occ. eigenvalues -- -0.46685 -0.45542 -0.36607 -0.33952 Alpha virt. eigenvalues -- 0.19379 0.27647 0.29811 0.30374 0.31316 Alpha virt. eigenvalues -- 0.32790 0.34318 0.35288 0.36579 0.37426 Alpha virt. eigenvalues -- 0.38786 0.39585 0.41947 0.46746 0.49658 Alpha virt. eigenvalues -- 0.52506 0.60353 0.85575 0.88992 0.93979 Alpha virt. eigenvalues -- 0.96017 0.98122 0.99691 1.01368 1.02573 Alpha virt. eigenvalues -- 1.04708 1.07327 1.10809 1.11742 1.13478 Alpha virt. eigenvalues -- 1.18508 1.20398 1.27789 1.32186 1.33650 Alpha virt. eigenvalues -- 1.34674 1.36751 1.37528 1.40646 1.42003 Alpha virt. eigenvalues -- 1.43523 1.46004 1.46603 1.48809 1.64906 Alpha virt. eigenvalues -- 1.68871 1.75709 1.82848 1.98605 2.15103 Alpha virt. eigenvalues -- 2.49023 2.53818 Beta occ. eigenvalues -- -11.16797 -11.16692 -11.16304 -11.16282 -11.15059 Beta occ. eigenvalues -- -11.14209 -1.09028 -1.03196 -0.94647 -0.84653 Beta occ. eigenvalues -- -0.76784 -0.74685 -0.65029 -0.61970 -0.59462 Beta occ. eigenvalues -- -0.57403 -0.56134 -0.51821 -0.49926 -0.48046 Beta occ. eigenvalues -- -0.46411 -0.45208 -0.35437 Beta virt. eigenvalues -- 0.15626 0.20396 0.27881 0.30001 0.31338 Beta virt. eigenvalues -- 0.31829 0.33972 0.34784 0.36043 0.37052 Beta virt. eigenvalues -- 0.37598 0.39202 0.40185 0.42560 0.47640 Beta virt. eigenvalues -- 0.50365 0.52711 0.60472 0.86617 0.89462 Beta virt. eigenvalues -- 0.94206 0.97501 0.99370 1.01465 1.02791 Beta virt. eigenvalues -- 1.03673 1.07643 1.09027 1.11490 1.12310 Beta virt. eigenvalues -- 1.13987 1.20171 1.20993 1.28167 1.32357 Beta virt. eigenvalues -- 1.34420 1.34892 1.37299 1.38107 1.40932 Beta virt. eigenvalues -- 1.42937 1.43606 1.46043 1.47048 1.48978 Beta virt. eigenvalues -- 1.65047 1.69392 1.75960 1.85844 1.99110 Beta virt. eigenvalues -- 2.15352 2.49302 2.53945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.530086 0.379110 0.381073 0.249500 -0.052917 -0.043897 2 H 0.379110 0.481576 -0.023087 -0.043683 0.000434 0.002261 3 H 0.381073 -0.023087 0.483912 -0.040625 0.000745 -0.001338 4 C 0.249500 -0.043683 -0.040625 5.458647 0.382898 0.383649 5 H -0.052917 0.000434 0.000745 0.382898 0.521713 -0.027999 6 H -0.043897 0.002261 -0.001338 0.383649 -0.027999 0.513952 7 C -0.076549 -0.000962 0.002338 0.249323 -0.045508 -0.041385 8 H 0.003359 -0.000026 -0.000040 -0.044099 -0.002340 -0.000691 9 H -0.002471 0.002386 0.000019 -0.044165 -0.000659 0.003107 10 C 0.003648 0.000088 -0.000077 -0.078193 0.003256 -0.002905 11 H -0.000082 -0.000003 0.000001 0.003053 -0.000047 -0.000002 12 H 0.000149 0.000022 -0.000002 -0.002158 -0.000039 0.003157 13 C -0.005308 0.000346 0.000026 0.002463 -0.000088 0.000145 14 H 0.001871 -0.000218 0.000048 0.000181 0.000025 0.000083 15 C -0.000110 0.000067 0.000003 0.000062 -0.000001 -0.000001 16 H -0.000002 0.000002 0.000000 0.000002 0.000000 0.000000 17 H -0.000006 0.000000 0.000000 0.000002 0.000000 0.000000 7 8 9 10 11 12 1 C -0.076549 0.003359 -0.002471 0.003648 -0.000082 0.000149 2 H -0.000962 -0.000026 0.002386 0.000088 -0.000003 0.000022 3 H 0.002338 -0.000040 0.000019 -0.000077 0.000001 -0.000002 4 C 0.249323 -0.044099 -0.044165 -0.078193 0.003053 -0.002158 5 H -0.045508 -0.002340 -0.000659 0.003256 -0.000047 -0.000039 6 H -0.041385 -0.000691 0.003107 -0.002905 -0.000002 0.003157 7 C 5.455447 0.387755 0.383205 0.249849 -0.040552 -0.047957 8 H 0.387755 0.516254 -0.025305 -0.043843 -0.002604 -0.000590 9 H 0.383205 -0.025305 0.513146 -0.045141 -0.000417 0.003321 10 C 0.249849 -0.043843 -0.045141 5.439136 0.395283 0.383562 11 H -0.040552 -0.002604 -0.000417 0.395283 0.498928 -0.023494 12 H -0.047957 -0.000590 0.003321 0.383562 -0.023494 0.517059 13 C -0.083383 0.003888 -0.000991 0.269798 -0.052158 -0.047606 14 H 0.000094 -0.000044 0.000209 -0.036946 0.002140 -0.000815 15 C 0.000389 -0.000041 0.001301 -0.082135 0.001297 0.001492 16 H -0.000066 0.000001 -0.000013 0.002647 0.000062 -0.000064 17 H 0.000047 -0.000004 0.000091 -0.001811 0.002463 0.000063 13 14 15 16 17 1 C -0.005308 0.001871 -0.000110 -0.000002 -0.000006 2 H 0.000346 -0.000218 0.000067 0.000002 0.000000 3 H 0.000026 0.000048 0.000003 0.000000 0.000000 4 C 0.002463 0.000181 0.000062 0.000002 0.000002 5 H -0.000088 0.000025 -0.000001 0.000000 0.000000 6 H 0.000145 0.000083 -0.000001 0.000000 0.000000 7 C -0.083383 0.000094 0.000389 -0.000066 0.000047 8 H 0.003888 -0.000044 -0.000041 0.000001 -0.000004 9 H -0.000991 0.000209 0.001301 -0.000013 0.000091 10 C 0.269798 -0.036946 -0.082135 0.002647 -0.001811 11 H -0.052158 0.002140 0.001297 0.000062 0.002463 12 H -0.047606 -0.000815 0.001492 -0.000064 0.000063 13 C 5.291133 0.396406 0.539492 -0.051265 -0.055075 14 H 0.396406 0.443871 -0.040471 -0.001974 0.002222 15 C 0.539492 -0.040471 5.204545 0.396503 0.399825 16 H -0.051265 -0.001974 0.396503 0.469383 -0.022121 17 H -0.055075 0.002222 0.399825 -0.022121 0.473741 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.468200 -0.023835 -0.022649 -0.070209 -0.027030 -0.008360 2 H -0.023835 -0.090560 0.003372 0.002473 -0.000259 -0.000008 3 H -0.022649 0.003372 -0.092668 0.002090 -0.000290 0.000671 4 C -0.070209 0.002473 0.002090 -0.185930 0.021047 0.009112 5 H -0.027030 -0.000259 -0.000290 0.021047 0.093764 -0.007875 6 H -0.008360 -0.000008 0.000671 0.009112 -0.007875 0.024490 7 C -0.013735 0.001088 0.000013 0.015596 -0.011863 0.003090 8 H 0.000274 -0.000022 0.000000 0.001124 0.001301 -0.000230 9 H -0.000656 -0.000014 0.000011 0.001290 -0.000479 0.000082 10 C 0.002893 -0.000064 -0.000016 0.000813 0.000473 -0.000810 11 H -0.000033 0.000001 0.000000 -0.000067 -0.000007 0.000008 12 H -0.000024 0.000000 0.000000 0.000044 -0.000005 0.000029 13 C -0.006993 0.000094 0.000019 -0.000004 -0.000024 0.000124 14 H 0.003011 0.000058 0.000020 -0.000315 0.000016 -0.000073 15 C -0.000038 0.000026 0.000000 0.000000 0.000000 -0.000001 16 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 17 H -0.000005 0.000000 0.000000 0.000001 0.000000 0.000000 7 8 9 10 11 12 1 C -0.013735 0.000274 -0.000656 0.002893 -0.000033 -0.000024 2 H 0.001088 -0.000022 -0.000014 -0.000064 0.000001 0.000000 3 H 0.000013 0.000000 0.000011 -0.000016 0.000000 0.000000 4 C 0.015596 0.001124 0.001290 0.000813 -0.000067 0.000044 5 H -0.011863 0.001301 -0.000479 0.000473 -0.000007 -0.000005 6 H 0.003090 -0.000230 0.000082 -0.000810 0.000008 0.000029 7 C 0.038407 -0.002386 -0.000150 -0.008197 0.000378 0.000997 8 H -0.002386 -0.003925 0.000091 0.001163 -0.000188 -0.000098 9 H -0.000150 0.000091 -0.002749 -0.000053 0.000021 -0.000034 10 C -0.008197 0.001163 -0.000053 0.014031 -0.000108 -0.001087 11 H 0.000378 -0.000188 0.000021 -0.000108 -0.000554 -0.000042 12 H 0.000997 -0.000098 -0.000034 -0.001087 -0.000042 -0.004370 13 C 0.003772 -0.000113 -0.000231 0.006637 0.000155 0.001538 14 H -0.000170 0.000005 -0.000010 0.000435 -0.000042 -0.000010 15 C -0.000064 -0.000001 0.000059 -0.000632 -0.000229 -0.000028 16 H 0.000000 0.000000 0.000000 -0.000019 0.000001 0.000000 17 H -0.000009 -0.000001 0.000003 0.000119 0.000026 -0.000002 13 14 15 16 17 1 C -0.006993 0.003011 -0.000038 -0.000003 -0.000005 2 H 0.000094 0.000058 0.000026 0.000000 0.000000 3 H 0.000019 0.000020 0.000000 0.000000 0.000000 4 C -0.000004 -0.000315 0.000000 0.000000 0.000001 5 H -0.000024 0.000016 0.000000 0.000000 0.000000 6 H 0.000124 -0.000073 -0.000001 0.000000 0.000000 7 C 0.003772 -0.000170 -0.000064 0.000000 -0.000009 8 H -0.000113 0.000005 -0.000001 0.000000 -0.000001 9 H -0.000231 -0.000010 0.000059 0.000000 0.000003 10 C 0.006637 0.000435 -0.000632 -0.000019 0.000119 11 H 0.000155 -0.000042 -0.000229 0.000001 0.000026 12 H 0.001538 -0.000010 -0.000028 0.000000 -0.000002 13 C -0.135514 0.001100 -0.003570 0.000433 0.000273 14 H 0.001100 0.004614 -0.000367 0.000018 -0.000027 15 C -0.003570 -0.000367 0.152235 -0.002223 -0.002334 16 H 0.000433 0.000018 -0.002223 -0.009470 0.000312 17 H 0.000273 -0.000027 -0.002334 0.000312 -0.008748 Mulliken charges and spin densities: 1 2 1 C -0.367455 1.300807 2 H 0.201686 -0.107651 3 H 0.197005 -0.109427 4 C -0.476855 -0.202936 5 H 0.220527 0.068768 6 H 0.211865 0.020249 7 C -0.392084 0.026766 8 H 0.208370 -0.003005 9 H 0.212377 -0.002820 10 C -0.456217 0.015578 11 H 0.216133 -0.000681 12 H 0.213899 -0.003092 13 C -0.207822 -0.132306 14 H 0.233318 0.008262 15 C -0.422216 0.142833 16 H 0.206905 -0.010950 17 H 0.200562 -0.010393 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.031236 1.083729 4 C -0.044463 -0.113919 7 C 0.028664 0.020940 10 C -0.026185 0.011804 13 C 0.025496 -0.124044 15 C -0.014748 0.121491 Electronic spatial extent (au): = 752.2326 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5070 Y= 0.2272 Z= -0.0214 Tot= 0.5560 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3724 YY= -38.6491 ZZ= -40.2912 XY= -0.1136 XZ= -1.6620 YZ= -0.5324 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6014 YY= 1.1218 ZZ= -0.5203 XY= -0.1136 XZ= -1.6620 YZ= -0.5324 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0336 YYY= -0.9153 ZZZ= 0.4638 XYY= 1.2579 XXY= -0.1658 XXZ= -3.8809 XZZ= -2.7531 YZZ= 0.1235 YYZ= 0.5642 XYZ= 0.1214 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -688.3214 YYYY= -255.9414 ZZZZ= -95.1220 XXXY= -7.6327 XXXZ= -19.8042 YYYX= -2.0521 YYYZ= -2.9279 ZZZX= -2.6909 ZZZY= 1.1911 XXYY= -149.3518 XXZZ= -134.8946 YYZZ= -59.3044 XXYZ= -5.0496 YYXZ= -2.9080 ZZXY= 2.1217 N-N= 2.274186927865D+02 E-N=-9.943468957621D+02 KE= 2.318559934680D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.23660 265.98388 94.90966 88.72267 2 H(1) -0.02672 -119.44190 -42.61984 -39.84153 3 H(1) -0.02681 -119.83298 -42.75939 -39.97198 4 C(13) -0.05732 -64.44326 -22.99496 -21.49596 5 H(1) 0.02686 120.07000 42.84396 40.05104 6 H(1) 0.00720 32.19843 11.48920 10.74024 7 C(13) 0.01385 15.57388 5.55715 5.19489 8 H(1) -0.00122 -5.46660 -1.95062 -1.82346 9 H(1) -0.00085 -3.80332 -1.35712 -1.26865 10 C(13) 0.00337 3.78991 1.35233 1.26418 11 H(1) -0.00006 -0.25748 -0.09188 -0.08589 12 H(1) -0.00108 -4.83111 -1.72386 -1.61148 13 C(13) -0.01777 -19.98079 -7.12964 -6.66487 14 H(1) 0.00299 13.36259 4.76810 4.45728 15 C(13) 0.02388 26.84106 9.57756 8.95321 16 H(1) -0.00270 -12.06102 -4.30367 -4.02312 17 H(1) -0.00257 -11.46538 -4.09113 -3.82444 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.633152 -0.480442 -0.152709 2 Atom -0.003885 -0.059797 0.063682 3 Atom 0.002296 -0.006229 0.003933 4 Atom 0.000089 -0.002566 0.002477 5 Atom -0.010200 0.018743 -0.008543 6 Atom -0.004300 0.013648 -0.009349 7 Atom -0.003575 0.013650 -0.010075 8 Atom -0.002742 0.006780 -0.004038 9 Atom -0.003010 0.003345 -0.000334 10 Atom 0.000901 0.004144 -0.005045 11 Atom 0.001515 0.000552 -0.002066 12 Atom -0.000795 0.001474 -0.000679 13 Atom 0.022991 0.032608 -0.055599 14 Atom 0.020791 -0.012380 -0.008411 15 Atom -0.013881 -0.037471 0.051351 16 Atom -0.000828 0.005151 -0.004323 17 Atom -0.001503 0.001959 -0.000457 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.037099 0.594692 -0.021182 2 Atom -0.024845 -0.030805 0.050395 3 Atom 0.046968 -0.019672 -0.072522 4 Atom 0.003988 -0.000103 -0.001208 5 Atom -0.008854 -0.004403 -0.000586 6 Atom -0.004708 -0.000816 0.012700 7 Atom 0.018431 -0.011941 -0.010054 8 Atom 0.001044 -0.000222 -0.001303 9 Atom 0.005527 -0.004621 -0.006549 10 Atom 0.004170 -0.000484 0.001342 11 Atom 0.002475 -0.000250 0.000404 12 Atom 0.004331 0.002002 0.002456 13 Atom -0.006863 -0.059387 -0.029185 14 Atom -0.000515 0.008219 0.003808 15 Atom 0.017245 0.055972 0.027263 16 Atom -0.004912 0.002795 0.000796 17 Atom 0.007232 -0.000740 -0.004680 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4818 -64.658 -23.072 -21.568 -0.0288 0.9928 0.1160 1 C(13) Bbb -0.4724 -63.396 -22.621 -21.147 -0.4735 -0.1157 0.8731 Bcc 0.9543 128.054 45.693 42.714 0.8803 -0.0298 0.4735 Baa -0.0803 -42.829 -15.283 -14.286 0.1891 0.9387 -0.2882 2 H(1) Bbb -0.0155 -8.274 -2.952 -2.760 0.9160 -0.0629 0.3963 Bcc 0.0958 51.103 18.235 17.046 -0.3539 0.3389 0.8717 Baa -0.0803 -42.823 -15.280 -14.284 -0.2917 0.7574 0.5842 3 H(1) Bbb -0.0151 -8.060 -2.876 -2.688 0.8410 -0.0880 0.5339 Bcc 0.0954 50.882 18.156 16.973 0.4557 0.6470 -0.6113 Baa -0.0055 -0.744 -0.266 -0.248 -0.5723 0.8120 0.1149 4 C(13) Bbb 0.0020 0.264 0.094 0.088 0.5577 0.2826 0.7805 Bcc 0.0036 0.481 0.172 0.160 -0.6012 -0.5107 0.6145 Baa -0.0155 -8.261 -2.948 -2.756 0.8152 0.2201 0.5357 5 H(1) Bbb -0.0058 -3.077 -1.098 -1.026 -0.5104 -0.1642 0.8441 Bcc 0.0213 11.338 4.046 3.782 -0.2737 0.9616 0.0215 Baa -0.0151 -8.065 -2.878 -2.690 -0.1134 -0.4168 0.9019 6 H(1) Bbb -0.0050 -2.693 -0.961 -0.898 0.9759 0.1236 0.1798 Bcc 0.0202 10.757 3.838 3.588 -0.1864 0.9006 0.3927 Baa -0.0198 -2.660 -0.949 -0.887 0.7113 -0.1883 0.6772 7 C(13) Bbb -0.0110 -1.482 -0.529 -0.494 -0.4581 0.6066 0.6498 Bcc 0.0309 4.142 1.478 1.381 0.5331 0.7724 -0.3452 Baa -0.0042 -2.241 -0.800 -0.747 0.0718 0.1108 0.9912 8 H(1) Bbb -0.0029 -1.521 -0.543 -0.507 0.9916 -0.1155 -0.0589 Bcc 0.0071 3.762 1.342 1.255 0.1079 0.9871 -0.1182 Baa -0.0066 -3.511 -1.253 -1.171 0.8751 -0.1951 0.4428 9 H(1) Bbb -0.0052 -2.787 -0.995 -0.930 -0.2077 0.6750 0.7079 Bcc 0.0118 6.298 2.247 2.101 0.4370 0.7115 -0.5502 Baa -0.0055 -0.735 -0.262 -0.245 0.2209 -0.2280 0.9483 10 C(13) Bbb -0.0016 -0.211 -0.075 -0.070 0.8014 -0.5117 -0.3097 Bcc 0.0071 0.947 0.338 0.316 0.5558 0.8284 0.0697 Baa -0.0023 -1.243 -0.444 -0.415 0.3030 -0.3825 0.8729 11 H(1) Bbb -0.0012 -0.654 -0.233 -0.218 -0.5603 0.6694 0.4878 Bcc 0.0036 1.897 0.677 0.633 0.7709 0.6368 0.0115 Baa -0.0041 -2.209 -0.788 -0.737 0.7989 -0.6004 -0.0361 12 H(1) Bbb -0.0021 -1.132 -0.404 -0.378 -0.2233 -0.3518 0.9090 Bcc 0.0063 3.341 1.192 1.115 0.5585 0.7181 0.4152 Baa -0.0942 -12.634 -4.508 -4.214 0.4511 0.2234 0.8641 13 C(13) Bbb 0.0362 4.853 1.732 1.619 -0.4298 0.9029 -0.0090 Bcc 0.0580 7.781 2.776 2.595 0.7821 0.3673 -0.5033 Baa -0.0154 -8.215 -2.931 -2.740 0.1478 0.7849 -0.6018 14 H(1) Bbb -0.0076 -4.031 -1.438 -1.344 -0.2082 0.6195 0.7569 Bcc 0.0230 12.246 4.370 4.085 0.9668 0.0134 0.2550 Baa -0.0471 -6.325 -2.257 -2.110 0.7458 -0.6162 -0.2533 15 C(13) Bbb -0.0444 -5.962 -2.127 -1.989 0.4562 0.7494 -0.4799 Bcc 0.0916 12.288 4.385 4.099 0.4855 0.2424 0.8400 Baa -0.0068 -3.641 -1.299 -1.215 -0.5901 -0.2921 0.7526 16 H(1) Bbb -0.0011 -0.601 -0.215 -0.201 0.6327 0.4118 0.6559 Bcc 0.0080 4.242 1.514 1.415 -0.5015 0.8632 -0.0582 Baa -0.0080 -4.287 -1.530 -1.430 0.6819 -0.6502 -0.3350 17 H(1) Bbb -0.0014 -0.753 -0.269 -0.251 0.5097 0.0939 0.8552 Bcc 0.0094 5.040 1.798 1.681 0.5247 0.7539 -0.3954 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|UHF|3-21G|C6H11(2)|JD2613|09-Nov-2 015|0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Card Required||0,2|C,2.5570492731,2.6636995569,3.6052902979|H,1.60367 81844,3.157715871,3.6330407636|H,2.9280927444,2.2246481693,4.512561971 8|C,3.4652603778,2.8559174717,2.4174146887|H,4.0002922984,3.800006074, 2.5296900311|H,4.2215057582,2.0769391598,2.396422423|C,2.7259049062,2. 8857504818,1.0595105064|H,3.4016828491,3.2920423254,0.3130774171|H,1.8 73926383,3.5544180061,1.12288258|C,2.2471847189,1.4979162501,0.5624966 426|H,1.9218392869,1.5943844627,-0.4682887144|H,3.0944625074,0.8173555 177,0.5723373811|C,1.1186929519,0.91660393,1.3807863076|H,1.369858183, 0.5977929633,2.3750900658|C,-0.1209347535,0.796335131,0.950822608|H,-0 .8969547954,0.3850627951,1.5681536674|H,-0.4114434239,1.1023531341,-0. 0378356877||Version=EM64W-G09RevD.01|State=2-A|HF=-232.2480684|S2=0.77 1427|S2-1=0.|S2A=0.750378|RMSD=8.078e-009|RMSF=5.422e-006|Dipole=0.177 9027,0.126388,0.0152494|Quadrupole=0.6393173,-1.3124898,0.6731725,-0.1 712502,0.0393092,-0.9434414|PG=C01 [X(C6H11)]||@ "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 09 17:05:49 2015.