Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5568. 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 18-Jan-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\zg1413\3rd year\TS\Part 1\Gauche_1.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.25787 1.11255 1.12919 H -4.53954 1.55911 0.19852 H -4.67621 1.67658 1.93651 C -2.72268 1.10372 1.25052 H -2.35603 2.10818 1.21146 H -2.44101 0.65715 2.18118 C -4.78557 -0.33313 1.1854 H -4.18135 -1.13773 0.82149 C -6.0152 -0.58626 1.69578 H -6.61942 0.21835 2.05969 H -6.38185 -1.59072 1.73483 C -2.12058 0.29194 0.08858 H -2.67153 -0.51952 -0.33907 C -0.89293 0.60532 -0.39228 H -0.34197 1.41678 0.03537 H -0.47458 0.04129 -1.1996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(4,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(4,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,12) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,12) 180.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,12) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -90.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -150.0 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 30.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,12,13) -30.0 estimate D2E/DX2 ! ! D17 D(1,4,12,14) 150.0 estimate D2E/DX2 ! ! D18 D(5,4,12,13) -150.0 estimate D2E/DX2 ! ! D19 D(5,4,12,14) 30.0 estimate D2E/DX2 ! ! D20 D(6,4,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(6,4,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(1,7,9,10) 0.0 estimate D2E/DX2 ! ! D23 D(1,7,9,11) -180.0 estimate D2E/DX2 ! ! D24 D(8,7,9,10) 180.0 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 0.0 estimate D2E/DX2 ! ! D26 D(4,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(4,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.257868 1.112547 1.129192 2 1 0 -4.539536 1.559113 0.198525 3 1 0 -4.676210 1.676576 1.936509 4 6 0 -2.722680 1.103719 1.250515 5 1 0 -2.356033 2.108182 1.211461 6 1 0 -2.441012 0.657153 2.181182 7 6 0 -4.785565 -0.333129 1.185401 8 1 0 -4.181349 -1.137734 0.821489 9 6 0 -6.015204 -0.586256 1.695776 10 1 0 -6.619420 0.218350 2.059689 11 1 0 -6.381850 -1.590718 1.734831 12 6 0 -2.120580 0.291939 0.088582 13 1 0 -2.671533 -0.519520 -0.339069 14 6 0 -0.892927 0.605318 -0.392280 15 1 0 -0.341975 1.416777 0.035371 16 1 0 -0.474585 0.041289 -1.199597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 2.468846 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 3.444314 8 H 2.272510 2.790944 3.067328 2.708485 3.744306 9 C 2.509019 3.003658 2.640315 3.727598 4.569911 10 H 2.691159 3.096368 2.432624 4.077159 4.739981 11 H 3.490808 3.959267 3.691218 4.569911 5.492083 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 2.708485 2.845902 3.744306 2.272510 3.067328 14 C 3.727598 3.815302 4.569911 2.509019 2.640315 15 H 4.077159 4.203142 4.739981 2.691159 2.432624 16 H 4.569911 4.558768 5.492083 3.490808 3.691218 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 2.845902 1.070000 0.000000 9 C 3.815302 1.355200 2.105120 0.000000 10 H 4.203142 2.105120 3.052261 1.070000 0.000000 11 H 4.558768 2.105120 2.425200 1.070000 1.853294 12 C 2.148263 2.948875 2.613022 4.303765 4.912254 13 H 2.790944 2.613022 2.002156 3.914739 4.678066 14 C 3.003658 4.303765 3.914739 5.658405 6.241363 15 H 3.096368 4.912254 4.678066 6.241363 6.703761 16 H 3.959267 4.940947 4.383490 6.282950 6.957966 11 12 13 14 15 11 H 0.000000 12 C 4.940947 0.000000 13 H 4.383490 1.070000 0.000000 14 C 6.282950 1.355200 2.105120 0.000000 15 H 6.957966 2.105120 3.052261 1.070000 0.000000 16 H 6.794858 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377545 0.671089 0.808373 2 1 0 1.431643 0.487303 0.808373 3 1 0 0.112816 1.229257 1.682025 4 6 0 -0.377545 -0.671089 0.808373 5 1 0 -0.112816 -1.229257 1.682025 6 1 0 -1.431643 -0.487303 0.808373 7 6 0 -0.003467 1.474434 -0.449031 8 1 0 -0.273670 0.962944 -1.349181 9 6 0 0.003467 2.829200 -0.415471 10 1 0 0.273670 3.340690 0.484679 11 1 0 -0.261262 3.387369 -1.289122 12 6 0 0.003467 -1.474434 -0.449031 13 1 0 0.273670 -0.962944 -1.349181 14 6 0 -0.003467 -2.829200 -0.415471 15 1 0 -0.273670 -3.340690 0.484679 16 1 0 0.261262 -3.387369 -1.289122 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7514170 1.6088562 1.4629124 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1012858197 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.64D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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 orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.677645830 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17766 -11.17765 -11.16592 -11.16579 -11.16039 Alpha occ. eigenvalues -- -11.16035 -1.09643 -1.03912 -0.97268 -0.85556 Alpha occ. eigenvalues -- -0.78447 -0.74391 -0.64287 -0.64096 -0.61024 Alpha occ. eigenvalues -- -0.58414 -0.54738 -0.53725 -0.51468 -0.46777 Alpha occ. eigenvalues -- -0.46632 -0.35558 -0.35083 Alpha virt. eigenvalues -- 0.17069 0.18448 0.28077 0.30231 0.30297 Alpha virt. eigenvalues -- 0.31588 0.33513 0.34547 0.36144 0.38150 Alpha virt. eigenvalues -- 0.38886 0.41692 0.45241 0.47947 0.54295 Alpha virt. eigenvalues -- 0.54850 0.58783 0.85003 0.93844 0.94411 Alpha virt. eigenvalues -- 0.97243 0.99883 1.00939 1.02346 1.03454 Alpha virt. eigenvalues -- 1.06433 1.09912 1.10324 1.11327 1.12036 Alpha virt. eigenvalues -- 1.19456 1.20283 1.28498 1.32228 1.34594 Alpha virt. eigenvalues -- 1.36502 1.37861 1.38666 1.44028 1.44030 Alpha virt. eigenvalues -- 1.44629 1.52826 1.62722 1.63643 1.66941 Alpha virt. eigenvalues -- 1.75466 1.76918 2.01756 2.05089 2.24759 Alpha virt. eigenvalues -- 2.52875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.447862 0.382174 0.394714 0.246963 -0.039094 -0.046047 2 H 0.382174 0.494434 -0.021360 -0.046047 -0.001184 0.003395 3 H 0.394714 -0.021360 0.480653 -0.039094 -0.001680 -0.001184 4 C 0.246963 -0.046047 -0.039094 5.447862 0.394714 0.382174 5 H -0.039094 -0.001184 -0.001680 0.394714 0.480653 -0.021360 6 H -0.046047 0.003395 -0.001184 0.382174 -0.021360 0.494434 7 C 0.271423 -0.047962 -0.045519 -0.089054 0.003850 -0.000425 8 H -0.031168 0.001158 0.001492 -0.003955 0.000028 0.000596 9 C -0.082277 -0.001212 -0.000418 0.002651 -0.000049 0.000196 10 H -0.001381 0.000271 0.001521 0.000017 0.000000 0.000008 11 H 0.002596 -0.000061 0.000067 -0.000076 0.000000 -0.000003 12 C -0.089054 -0.000425 0.003850 0.271423 -0.045519 -0.047962 13 H -0.003955 0.000596 0.000028 -0.031168 0.001492 0.001158 14 C 0.002651 0.000196 -0.000049 -0.082277 -0.000418 -0.001212 15 H 0.000017 0.000008 0.000000 -0.001381 0.001521 0.000271 16 H -0.000076 -0.000003 0.000000 0.002596 0.000067 -0.000061 7 8 9 10 11 12 1 C 0.271423 -0.031168 -0.082277 -0.001381 0.002596 -0.089054 2 H -0.047962 0.001158 -0.001212 0.000271 -0.000061 -0.000425 3 H -0.045519 0.001492 -0.000418 0.001521 0.000067 0.003850 4 C -0.089054 -0.003955 0.002651 0.000017 -0.000076 0.271423 5 H 0.003850 0.000028 -0.000049 0.000000 0.000000 -0.045519 6 H -0.000425 0.000596 0.000196 0.000008 -0.000003 -0.047962 7 C 5.310822 0.397435 0.541371 -0.054292 -0.051928 -0.005609 8 H 0.397435 0.441025 -0.038142 0.001924 -0.001078 0.000052 9 C 0.541371 -0.038142 5.206050 0.400285 0.394706 0.000171 10 H -0.054292 0.001924 0.400285 0.462818 -0.018839 -0.000003 11 H -0.051928 -0.001078 0.394706 -0.018839 0.464413 0.000002 12 C -0.005609 0.000052 0.000171 -0.000003 0.000002 5.310822 13 H 0.000052 0.002286 0.000108 0.000000 -0.000003 0.397435 14 C 0.000171 0.000108 -0.000001 0.000000 0.000000 0.541371 15 H -0.000003 0.000000 0.000000 0.000000 0.000000 -0.054292 16 H 0.000002 -0.000003 0.000000 0.000000 0.000000 -0.051928 13 14 15 16 1 C -0.003955 0.002651 0.000017 -0.000076 2 H 0.000596 0.000196 0.000008 -0.000003 3 H 0.000028 -0.000049 0.000000 0.000000 4 C -0.031168 -0.082277 -0.001381 0.002596 5 H 0.001492 -0.000418 0.001521 0.000067 6 H 0.001158 -0.001212 0.000271 -0.000061 7 C 0.000052 0.000171 -0.000003 0.000002 8 H 0.002286 0.000108 0.000000 -0.000003 9 C 0.000108 -0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H -0.000003 0.000000 0.000000 0.000000 12 C 0.397435 0.541371 -0.054292 -0.051928 13 H 0.441025 -0.038142 0.001924 -0.001078 14 C -0.038142 5.206050 0.400285 0.394706 15 H 0.001924 0.400285 0.462818 -0.018839 16 H -0.001078 0.394706 -0.018839 0.464413 Mulliken charges: 1 1 C -0.455347 2 H 0.236024 3 H 0.226979 4 C -0.455347 5 H 0.226979 6 H 0.236024 7 C -0.230333 8 H 0.228242 9 C -0.423438 10 H 0.207670 11 H 0.210204 12 C -0.230333 13 H 0.228242 14 C -0.423438 15 H 0.207670 16 H 0.210204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007656 4 C 0.007656 7 C -0.002091 9 C -0.005565 12 C -0.002091 14 C -0.005565 Electronic spatial extent (au): = 841.1664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2567 Tot= 0.2567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0470 YY= -38.5644 ZZ= -36.5016 XY= -0.0128 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0093 YY= 0.4733 ZZ= 2.5360 XY= -0.0128 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0135 XYY= 0.0000 XXY= 0.0000 XXZ= 2.0278 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.2088 XYZ= 3.8698 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -69.5747 YYYY= -885.9900 ZZZZ= -156.0354 XXXY= -10.2014 XXXZ= 0.0000 YYYX= -11.0612 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -188.7150 XXZZ= -41.0107 YYZZ= -166.9627 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.2149 N-N= 2.151012858197D+02 E-N=-9.682573668127D+02 KE= 2.311354236818D+02 Symmetry A KE= 1.165648366965D+02 Symmetry B KE= 1.145705869853D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010664707 -0.027517211 0.002796713 2 1 -0.002297636 0.005648133 -0.009092846 3 1 -0.006836421 0.004925205 0.005320072 4 6 -0.009257182 -0.015188439 -0.023714350 5 1 0.006424431 0.007574955 0.000802626 6 1 0.002230173 -0.003601240 0.010095434 7 6 -0.055446460 0.011792602 0.025508798 8 1 0.000286905 0.000616152 0.000008661 9 6 0.050212547 0.002221469 -0.021156587 10 1 -0.004559190 -0.001619192 0.002222432 11 1 -0.005359653 -0.000251281 0.002037792 12 6 0.054059349 0.030293633 -0.004894556 13 1 -0.000319356 0.000368438 0.000473601 14 6 -0.049692209 -0.018009022 0.013423692 15 1 0.004579393 0.001006205 -0.002522679 16 1 0.005310600 0.001739592 -0.001308803 ------------------------------------------------------------------- Cartesian Forces: Max 0.055446460 RMS 0.018254649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042989242 RMS 0.009867329 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-2.10546379D-02 EMin= 2.36824112D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.15251293 RMS(Int)= 0.00456085 Iteration 2 RMS(Cart)= 0.00828420 RMS(Int)= 0.00070576 Iteration 3 RMS(Cart)= 0.00001456 RMS(Int)= 0.00070573 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00070573 ClnCor: largest displacement from symmetrization is 2.60D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01087 0.00000 0.02764 0.02764 2.04964 R2 2.02201 0.00928 0.00000 0.02360 0.02360 2.04561 R3 2.91018 0.01267 0.00000 0.04136 0.04136 2.95154 R4 2.91018 -0.00657 0.00000 -0.02145 -0.02145 2.88873 R5 2.02201 0.00928 0.00000 0.02360 0.02360 2.04561 R6 2.02201 0.01087 0.00000 0.02764 0.02764 2.04964 R7 2.91018 -0.00657 0.00000 -0.02145 -0.02145 2.88873 R8 2.02201 -0.00030 0.00000 -0.00077 -0.00077 2.02123 R9 2.56096 -0.04299 0.00000 -0.07672 -0.07672 2.48424 R10 2.02201 0.00211 0.00000 0.00537 0.00537 2.02738 R11 2.02201 0.00215 0.00000 0.00546 0.00546 2.02746 R12 2.02201 -0.00030 0.00000 -0.00077 -0.00077 2.02123 R13 2.56096 -0.04299 0.00000 -0.07672 -0.07672 2.48424 R14 2.02201 0.00211 0.00000 0.00537 0.00537 2.02738 R15 2.02201 0.00215 0.00000 0.00546 0.00546 2.02746 A1 1.91063 0.00192 0.00000 -0.02242 -0.02307 1.88757 A2 1.91063 -0.00695 0.00000 -0.01686 -0.01912 1.89151 A3 1.91063 -0.00314 0.00000 0.01229 0.01065 1.92128 A4 1.91063 -0.00345 0.00000 -0.01218 -0.01085 1.89978 A5 1.91063 -0.01074 0.00000 -0.06281 -0.06258 1.84805 A6 1.91063 0.02235 0.00000 0.10197 0.10127 2.01191 A7 1.91063 -0.00345 0.00000 -0.01218 -0.01085 1.89978 A8 1.91063 -0.00695 0.00000 -0.01686 -0.01912 1.89151 A9 1.91063 0.02235 0.00000 0.10197 0.10127 2.01191 A10 1.91063 0.00192 0.00000 -0.02242 -0.02307 1.88757 A11 1.91063 -0.01074 0.00000 -0.06281 -0.06258 1.84805 A12 1.91063 -0.00314 0.00000 0.01229 0.01065 1.92128 A13 2.09440 -0.00716 0.00000 -0.03055 -0.03056 2.06383 A14 2.09440 0.01310 0.00000 0.05434 0.05434 2.14873 A15 2.09440 -0.00594 0.00000 -0.02379 -0.02380 2.07060 A16 2.09440 0.00299 0.00000 0.01649 0.01649 2.11088 A17 2.09440 0.00388 0.00000 0.02144 0.02144 2.11584 A18 2.09440 -0.00687 0.00000 -0.03793 -0.03793 2.05646 A19 2.09440 -0.00716 0.00000 -0.03055 -0.03056 2.06383 A20 2.09440 0.01310 0.00000 0.05434 0.05434 2.14873 A21 2.09440 -0.00594 0.00000 -0.02379 -0.02380 2.07060 A22 2.09440 0.00299 0.00000 0.01649 0.01649 2.11088 A23 2.09440 0.00388 0.00000 0.02144 0.02144 2.11584 A24 2.09440 -0.00687 0.00000 -0.03793 -0.03793 2.05646 D1 1.04720 -0.00037 0.00000 0.05670 0.05678 1.10398 D2 3.14159 -0.00438 0.00000 0.01146 0.01145 -3.13014 D3 -1.04720 0.00121 0.00000 0.07863 0.07855 -0.96865 D4 -1.04720 0.00365 0.00000 0.10194 0.10211 -0.94509 D5 1.04720 -0.00037 0.00000 0.05670 0.05678 1.10398 D6 3.14159 0.00523 0.00000 0.12388 0.12388 -3.01771 D7 3.14159 0.00523 0.00000 0.12388 0.12388 -3.01771 D8 -1.04720 0.00121 0.00000 0.07863 0.07855 -0.96865 D9 1.04720 0.00680 0.00000 0.14581 0.14565 1.19285 D10 1.57080 0.00289 0.00000 0.02421 0.02478 1.59558 D11 -1.57080 0.00265 0.00000 0.01676 0.01734 -1.55345 D12 -2.61799 -0.00324 0.00000 -0.03418 -0.03331 -2.65131 D13 0.52360 -0.00349 0.00000 -0.04163 -0.04075 0.48285 D14 -0.52360 -0.00036 0.00000 -0.02511 -0.02656 -0.55016 D15 2.61799 -0.00061 0.00000 -0.03257 -0.03401 2.58399 D16 -0.52360 -0.00036 0.00000 -0.02511 -0.02656 -0.55016 D17 2.61799 -0.00061 0.00000 -0.03257 -0.03401 2.58399 D18 -2.61799 -0.00324 0.00000 -0.03418 -0.03331 -2.65131 D19 0.52360 -0.00349 0.00000 -0.04163 -0.04075 0.48285 D20 1.57080 0.00289 0.00000 0.02421 0.02478 1.59558 D21 -1.57080 0.00265 0.00000 0.01676 0.01734 -1.55345 D22 0.00000 -0.00021 0.00000 -0.00315 -0.00314 -0.00314 D23 -3.14159 -0.00011 0.00000 -0.00111 -0.00110 3.14049 D24 3.14159 -0.00045 0.00000 -0.01060 -0.01061 3.13099 D25 0.00000 -0.00036 0.00000 -0.00856 -0.00857 -0.00857 D26 0.00000 -0.00021 0.00000 -0.00315 -0.00314 -0.00314 D27 -3.14159 -0.00011 0.00000 -0.00111 -0.00110 3.14049 D28 3.14159 -0.00045 0.00000 -0.01060 -0.01061 3.13099 D29 0.00000 -0.00036 0.00000 -0.00856 -0.00857 -0.00857 Item Value Threshold Converged? Maximum Force 0.042989 0.000450 NO RMS Force 0.009867 0.000300 NO Maximum Displacement 0.403627 0.001800 NO RMS Displacement 0.147551 0.001200 NO Predicted change in Energy=-1.217080D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.266327 1.005721 1.091023 2 1 0 -4.549811 1.453366 0.144629 3 1 0 -4.668430 1.618400 1.887715 4 6 0 -2.707569 1.008703 1.189820 5 1 0 -2.359441 2.033671 1.195264 6 1 0 -2.423736 0.550480 2.131032 7 6 0 -4.927264 -0.364308 1.242511 8 1 0 -4.392709 -1.224957 0.899643 9 6 0 -6.114838 -0.533226 1.780391 10 1 0 -6.679143 0.303031 2.145391 11 1 0 -6.550788 -1.509373 1.870791 12 6 0 -1.978959 0.325477 0.032628 13 1 0 -2.457943 -0.499946 -0.450358 14 6 0 -0.798486 0.709837 -0.399726 15 1 0 -0.289084 1.539392 0.051205 16 1 0 -0.313801 0.207337 -1.214382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084624 0.000000 3 H 1.082488 1.754894 0.000000 4 C 1.561889 2.164256 2.168816 0.000000 5 H 2.168816 2.497661 2.446092 1.082488 0.000000 6 H 2.164256 3.046506 2.497661 1.084624 1.754894 7 C 1.528648 2.156792 2.101051 2.610552 3.513723 8 H 2.242436 2.787138 3.022745 2.813030 3.852302 9 C 2.502115 3.011905 2.594824 3.786265 4.586321 10 H 2.725279 3.140122 2.416518 4.145418 4.749493 11 H 3.486044 3.970059 3.650552 4.644865 5.529638 12 C 2.610552 2.809619 3.513723 1.528648 2.101051 13 H 2.813030 2.923243 3.852302 2.242436 3.022745 14 C 3.786265 3.862849 4.586321 2.502115 2.594824 15 H 4.145418 4.262619 4.749493 2.725279 2.416518 16 H 4.644865 4.619879 5.529638 3.486044 3.650552 6 7 8 9 10 6 H 0.000000 7 C 2.809619 0.000000 8 H 2.923243 1.069591 0.000000 9 C 3.862849 1.314602 2.054248 0.000000 10 H 4.262619 2.080772 3.019009 1.072842 0.000000 11 H 4.619879 2.083685 2.383553 1.072888 1.837577 12 C 2.156792 3.260694 2.996957 4.571383 5.153251 13 H 2.787138 2.996957 2.468089 4.283717 5.020081 14 C 3.011905 4.571383 4.283717 5.878921 6.420688 15 H 3.140122 5.153251 5.020081 6.420688 6.837182 16 H 3.970059 5.258055 4.812282 6.570322 7.198250 11 12 13 14 15 11 H 0.000000 12 C 5.258055 0.000000 13 H 4.812282 1.069591 0.000000 14 C 6.570322 1.314602 2.054248 0.000000 15 H 7.198250 2.080772 3.019009 1.072842 0.000000 16 H 7.166966 2.083685 2.383553 1.072888 1.837577 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.299759 0.721123 0.701025 2 1 0 1.381461 0.641767 0.695133 3 1 0 0.003443 1.223041 1.613196 4 6 0 -0.299759 -0.721123 0.701025 5 1 0 -0.003443 -1.223041 1.613196 6 1 0 -1.381461 -0.641767 0.695133 7 6 0 -0.166684 1.621804 -0.442640 8 1 0 -0.401450 1.166921 -1.381783 9 6 0 -0.299759 2.924136 -0.322639 10 1 0 -0.083889 3.417561 0.605220 11 1 0 -0.628758 3.527891 -1.146246 12 6 0 0.166684 -1.621804 -0.442640 13 1 0 0.401450 -1.166921 -1.381783 14 6 0 0.299759 -2.924136 -0.322639 15 1 0 0.083889 -3.417561 0.605220 16 1 0 0.628758 -3.527891 -1.146246 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5528772 1.4606259 1.3635788 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0302408881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.85D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zg1413\3rd year\TS\Part 1\Gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998687 0.000000 0.000000 -0.051237 Ang= -5.87 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685714801 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003627627 -0.006160383 -0.000497950 2 1 -0.000864074 -0.000551150 -0.000971306 3 1 0.002016215 0.005548843 -0.001373623 4 6 -0.003281103 -0.004353473 -0.004651838 5 1 -0.002271683 0.002202291 0.005170203 6 1 0.000917107 -0.001057918 0.000183169 7 6 0.005693584 0.006006011 -0.000543877 8 1 0.004324973 -0.001888444 -0.003664420 9 6 0.001459833 -0.000354738 0.000030501 10 1 -0.003027781 -0.000855801 0.001594448 11 1 -0.002081117 0.000982073 0.000610184 12 6 -0.005988485 0.002941551 0.004926479 13 1 -0.004121756 -0.004277323 0.000644368 14 6 -0.001439228 -0.000270424 -0.000336711 15 1 0.003026455 0.000896038 -0.001574739 16 1 0.002009434 0.001192848 0.000455113 ------------------------------------------------------------------- Cartesian Forces: Max 0.006160383 RMS 0.002992669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010827480 RMS 0.003501912 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.07D-03 DEPred=-1.22D-02 R= 6.63D-01 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 5.0454D-01 1.1763D+00 Trust test= 6.63D-01 RLast= 3.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00263 0.01219 0.01221 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03706 Eigenvalues --- 0.03932 0.05271 0.05317 0.09606 0.09707 Eigenvalues --- 0.13027 0.13363 0.14892 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16070 0.20805 0.22000 Eigenvalues --- 0.22056 0.25563 0.27973 0.28519 0.31503 Eigenvalues --- 0.36278 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37979 Eigenvalues --- 0.53930 0.55214 RFO step: Lambda=-3.06057672D-03 EMin= 2.35590852D-03 Quartic linear search produced a step of -0.16356. Iteration 1 RMS(Cart)= 0.08146969 RMS(Int)= 0.00244911 Iteration 2 RMS(Cart)= 0.00336228 RMS(Int)= 0.00006437 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00006432 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006432 ClnCor: largest displacement from symmetrization is 5.65D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04964 0.00085 -0.00452 0.01007 0.00555 2.05519 R2 2.04561 0.00138 -0.00386 0.01006 0.00620 2.05180 R3 2.95154 -0.01083 -0.00677 -0.01900 -0.02577 2.92577 R4 2.88873 -0.00644 0.00351 -0.02489 -0.02139 2.86734 R5 2.04561 0.00138 -0.00386 0.01006 0.00620 2.05180 R6 2.04964 0.00085 -0.00452 0.01007 0.00555 2.05519 R7 2.88873 -0.00644 0.00351 -0.02489 -0.02139 2.86734 R8 2.02123 0.00486 0.00013 0.01052 0.01065 2.03188 R9 2.48424 0.00424 0.01255 -0.01633 -0.00379 2.48045 R10 2.02738 0.00147 -0.00088 0.00484 0.00396 2.03134 R11 2.02746 0.00000 -0.00089 0.00163 0.00073 2.02820 R12 2.02123 0.00486 0.00013 0.01052 0.01065 2.03188 R13 2.48424 0.00424 0.01255 -0.01633 -0.00379 2.48045 R14 2.02738 0.00147 -0.00088 0.00484 0.00396 2.03134 R15 2.02746 0.00000 -0.00089 0.00163 0.00073 2.02820 A1 1.88757 -0.00206 0.00377 -0.01201 -0.00818 1.87939 A2 1.89151 0.00430 0.00313 0.00048 0.00372 1.89524 A3 1.92128 0.00132 -0.00174 -0.00562 -0.00731 1.91398 A4 1.89978 -0.00054 0.00178 -0.00787 -0.00605 1.89373 A5 1.84805 0.00770 0.01024 0.03474 0.04501 1.89306 A6 2.01191 -0.01045 -0.01656 -0.00983 -0.02633 1.98558 A7 1.89978 -0.00054 0.00178 -0.00787 -0.00605 1.89373 A8 1.89151 0.00430 0.00313 0.00048 0.00372 1.89524 A9 2.01191 -0.01045 -0.01656 -0.00983 -0.02633 1.98558 A10 1.88757 -0.00206 0.00377 -0.01201 -0.00818 1.87939 A11 1.84805 0.00770 0.01024 0.03474 0.04501 1.89306 A12 1.92128 0.00132 -0.00174 -0.00562 -0.00731 1.91398 A13 2.06383 -0.00461 0.00500 -0.03059 -0.02565 2.03818 A14 2.14873 0.00271 -0.00889 0.02612 0.01717 2.16590 A15 2.07060 0.00190 0.00389 0.00460 0.00843 2.07902 A16 2.11088 0.00274 -0.00270 0.01878 0.01608 2.12697 A17 2.11584 0.00100 -0.00351 0.01137 0.00786 2.12370 A18 2.05646 -0.00374 0.00620 -0.03015 -0.02395 2.03252 A19 2.06383 -0.00461 0.00500 -0.03059 -0.02565 2.03818 A20 2.14873 0.00271 -0.00889 0.02612 0.01717 2.16590 A21 2.07060 0.00190 0.00389 0.00460 0.00843 2.07902 A22 2.11088 0.00274 -0.00270 0.01878 0.01608 2.12697 A23 2.11584 0.00100 -0.00351 0.01137 0.00786 2.12370 A24 2.05646 -0.00374 0.00620 -0.03015 -0.02395 2.03252 D1 1.10398 0.00179 -0.00929 0.03594 0.02664 1.13062 D2 -3.13014 0.00143 -0.00187 0.01756 0.01565 -3.11449 D3 -0.96865 -0.00092 -0.01285 0.00349 -0.00937 -0.97801 D4 -0.94509 0.00215 -0.01670 0.05433 0.03764 -0.90745 D5 1.10398 0.00179 -0.00929 0.03594 0.02664 1.13062 D6 -3.01771 -0.00056 -0.02026 0.02187 0.00163 -3.01609 D7 -3.01771 -0.00056 -0.02026 0.02187 0.00163 -3.01609 D8 -0.96865 -0.00092 -0.01285 0.00349 -0.00937 -0.97801 D9 1.19285 -0.00326 -0.02382 -0.01058 -0.03438 1.15846 D10 1.59558 -0.00200 -0.00405 -0.11339 -0.11740 1.47818 D11 -1.55345 -0.00159 -0.00284 -0.09306 -0.09601 -1.64947 D12 -2.65131 0.00049 0.00545 -0.11117 -0.10565 -2.75695 D13 0.48285 0.00090 0.00667 -0.09084 -0.08426 0.39859 D14 -0.55016 -0.00103 0.00434 -0.10225 -0.09778 -0.64795 D15 2.58399 -0.00062 0.00556 -0.08192 -0.07640 2.50759 D16 -0.55016 -0.00103 0.00434 -0.10225 -0.09778 -0.64795 D17 2.58399 -0.00062 0.00556 -0.08192 -0.07640 2.50759 D18 -2.65131 0.00049 0.00545 -0.11117 -0.10565 -2.75695 D19 0.48285 0.00090 0.00667 -0.09084 -0.08426 0.39859 D20 1.59558 -0.00200 -0.00405 -0.11339 -0.11740 1.47818 D21 -1.55345 -0.00159 -0.00284 -0.09306 -0.09601 -1.64947 D22 -0.00314 -0.00040 0.00051 -0.01776 -0.01736 -0.02050 D23 3.14049 -0.00057 0.00018 -0.02192 -0.02186 3.11864 D24 3.13099 -0.00002 0.00173 0.00251 0.00436 3.13535 D25 -0.00857 -0.00019 0.00140 -0.00165 -0.00014 -0.00870 D26 -0.00314 -0.00040 0.00051 -0.01776 -0.01736 -0.02050 D27 3.14049 -0.00057 0.00018 -0.02192 -0.02186 3.11864 D28 3.13099 -0.00002 0.00173 0.00251 0.00436 3.13535 D29 -0.00857 -0.00019 0.00140 -0.00165 -0.00014 -0.00870 Item Value Threshold Converged? Maximum Force 0.010827 0.000450 NO RMS Force 0.003502 0.000300 NO Maximum Displacement 0.274112 0.001800 NO RMS Displacement 0.082672 0.001200 NO Predicted change in Energy=-2.119101D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.258514 1.043416 1.081220 2 1 0 -4.511304 1.489343 0.122036 3 1 0 -4.669197 1.679782 1.859209 4 6 0 -2.717115 1.023605 1.225386 5 1 0 -2.361193 2.048752 1.261221 6 1 0 -2.463498 0.552603 2.172287 7 6 0 -4.900709 -0.326815 1.192336 8 1 0 -4.363179 -1.150437 0.757803 9 6 0 -6.060061 -0.551826 1.765215 10 1 0 -6.631934 0.237618 2.218245 11 1 0 -6.488271 -1.535222 1.803816 12 6 0 -2.006153 0.307391 0.092309 13 1 0 -2.487689 -0.567903 -0.305304 14 6 0 -0.851784 0.683572 -0.406526 15 1 0 -0.334631 1.554387 -0.046345 16 1 0 -0.373093 0.135339 -1.195333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087560 0.000000 3 H 1.085767 1.754699 0.000000 4 C 1.548253 2.157175 2.154745 0.000000 5 H 2.154745 2.496729 2.412594 1.085767 0.000000 6 H 2.157175 3.045410 2.496729 1.087560 1.754699 7 C 1.517331 2.143736 2.127146 2.567647 3.478103 8 H 2.220033 2.719297 3.052357 2.766698 3.807386 9 C 2.501643 3.043855 2.631238 3.734794 4.549575 10 H 2.752319 3.233880 2.461927 4.114530 4.736594 11 H 3.484729 3.985571 3.694368 4.593887 5.492909 12 C 2.567647 2.770140 3.478103 1.517331 2.127146 13 H 2.766698 2.917173 3.807386 2.220033 3.052357 14 C 3.734794 3.784274 4.549575 2.501643 2.631238 15 H 4.114530 4.180572 4.736594 2.752319 2.461927 16 H 4.593887 4.549020 5.492909 3.484729 3.694368 6 7 8 9 10 6 H 0.000000 7 C 2.770140 0.000000 8 H 2.917173 1.075226 0.000000 9 C 3.784274 1.312599 2.062188 0.000000 10 H 4.180572 2.090027 3.034277 1.074940 0.000000 11 H 4.549020 2.086746 2.399629 1.073276 1.826294 12 C 2.143736 3.160812 2.850213 4.468896 5.091397 13 H 2.719297 2.850213 2.233161 4.129061 4.918529 14 C 3.043855 4.468896 4.129061 5.776574 6.363838 15 H 3.233880 5.091397 4.918529 6.363838 6.820431 16 H 3.985571 5.139442 4.624797 6.448150 7.129942 11 12 13 14 15 11 H 0.000000 12 C 5.139442 0.000000 13 H 4.624797 1.075226 0.000000 14 C 6.448150 1.312599 2.062188 0.000000 15 H 7.129942 2.090027 3.034277 1.074940 0.000000 16 H 7.012922 2.086746 2.399629 1.073276 1.826294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.319196 0.705255 0.727036 2 1 0 1.401175 0.596103 0.713068 3 1 0 0.050113 1.205256 1.652499 4 6 0 -0.319196 -0.705255 0.727036 5 1 0 -0.050113 -1.205256 1.652499 6 1 0 -1.401175 -0.596103 0.713068 7 6 0 -0.121179 1.575753 -0.435116 8 1 0 -0.262697 1.085238 -1.381414 9 6 0 -0.319196 2.870595 -0.350915 10 1 0 -0.196032 3.404577 0.573851 11 1 0 -0.610943 3.452828 -1.204033 12 6 0 0.121179 -1.575753 -0.435116 13 1 0 0.262697 -1.085238 -1.381414 14 6 0 0.319196 -2.870595 -0.350915 15 1 0 0.196032 -3.404577 0.573851 16 1 0 0.610943 -3.452828 -1.204033 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9639236 1.5181858 1.4080438 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4725150635 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.76D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zg1413\3rd year\TS\Part 1\Gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000174 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688160915 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000519389 -0.000452345 -0.000254611 2 1 0.000277801 -0.000820504 0.000322217 3 1 -0.000318386 0.000697621 -0.001879383 4 6 0.000549131 -0.000450053 -0.000187392 5 1 0.000329670 -0.001039967 0.001711699 6 1 -0.000242115 -0.000262228 -0.000852550 7 6 0.005118397 0.002461863 -0.002050120 8 1 -0.000162104 0.000336200 -0.000951207 9 6 -0.003711052 -0.001127645 0.002693051 10 1 -0.000257877 -0.000365158 0.000081251 11 1 -0.000295675 0.000051879 0.000451310 12 6 -0.005186864 -0.000384508 0.003067628 13 1 0.000168710 -0.000536631 0.000853034 14 6 0.003694387 0.001633284 -0.002445384 15 1 0.000274708 -0.000145497 -0.000331375 16 1 0.000280661 0.000403689 -0.000228169 ------------------------------------------------------------------- Cartesian Forces: Max 0.005186864 RMS 0.001655995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005421523 RMS 0.001123009 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.45D-03 DEPred=-2.12D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-01 DXNew= 8.4853D-01 1.0857D+00 Trust test= 1.15D+00 RLast= 3.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.00237 0.00262 0.01240 0.01266 Eigenvalues --- 0.02680 0.02681 0.02681 0.02711 0.03849 Eigenvalues --- 0.04049 0.05311 0.05368 0.09353 0.09620 Eigenvalues --- 0.12878 0.13490 0.15082 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16136 0.20586 0.22000 Eigenvalues --- 0.22009 0.24735 0.27621 0.28519 0.31707 Eigenvalues --- 0.37146 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37265 0.38519 Eigenvalues --- 0.53930 0.55325 RFO step: Lambda=-1.80248698D-03 EMin= 1.83996780D-03 Quartic linear search produced a step of 0.34144. Iteration 1 RMS(Cart)= 0.11146351 RMS(Int)= 0.00392050 Iteration 2 RMS(Cart)= 0.00618756 RMS(Int)= 0.00005045 Iteration 3 RMS(Cart)= 0.00001375 RMS(Int)= 0.00004946 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004946 ClnCor: largest displacement from symmetrization is 2.29D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05519 -0.00069 0.00189 -0.00296 -0.00107 2.05413 R2 2.05180 -0.00082 0.00212 -0.00343 -0.00132 2.05048 R3 2.92577 0.00003 -0.00880 0.00261 -0.00619 2.91958 R4 2.86734 -0.00150 -0.00730 -0.00398 -0.01128 2.85606 R5 2.05180 -0.00082 0.00212 -0.00343 -0.00132 2.05048 R6 2.05519 -0.00069 0.00189 -0.00296 -0.00107 2.05413 R7 2.86734 -0.00150 -0.00730 -0.00398 -0.01128 2.85606 R8 2.03188 0.00005 0.00364 -0.00096 0.00268 2.03456 R9 2.48045 0.00542 -0.00129 0.01299 0.01170 2.49215 R10 2.03134 -0.00010 0.00135 -0.00076 0.00059 2.03194 R11 2.02820 0.00009 0.00025 0.00017 0.00043 2.02862 R12 2.03188 0.00005 0.00364 -0.00096 0.00268 2.03456 R13 2.48045 0.00542 -0.00129 0.01299 0.01170 2.49215 R14 2.03134 -0.00010 0.00135 -0.00076 0.00059 2.03194 R15 2.02820 0.00009 0.00025 0.00017 0.00043 2.02862 A1 1.87939 -0.00061 -0.00279 -0.00519 -0.00800 1.87139 A2 1.89524 0.00075 0.00127 0.00467 0.00582 1.90106 A3 1.91398 0.00037 -0.00250 0.00183 -0.00075 1.91323 A4 1.89373 0.00051 -0.00207 0.00435 0.00242 1.89615 A5 1.89306 0.00070 0.01537 0.00047 0.01588 1.90894 A6 1.98558 -0.00169 -0.00899 -0.00618 -0.01517 1.97041 A7 1.89373 0.00051 -0.00207 0.00435 0.00242 1.89615 A8 1.89524 0.00075 0.00127 0.00467 0.00582 1.90106 A9 1.98558 -0.00169 -0.00899 -0.00618 -0.01517 1.97041 A10 1.87939 -0.00061 -0.00279 -0.00519 -0.00800 1.87139 A11 1.89306 0.00070 0.01537 0.00047 0.01588 1.90894 A12 1.91398 0.00037 -0.00250 0.00183 -0.00075 1.91323 A13 2.03818 -0.00078 -0.00876 -0.00199 -0.01079 2.02740 A14 2.16590 0.00082 0.00586 0.00238 0.00820 2.17409 A15 2.07902 -0.00004 0.00288 -0.00016 0.00267 2.08169 A16 2.12697 0.00028 0.00549 0.00026 0.00574 2.13270 A17 2.12370 0.00034 0.00268 0.00159 0.00426 2.12796 A18 2.03252 -0.00062 -0.00818 -0.00182 -0.01001 2.02251 A19 2.03818 -0.00078 -0.00876 -0.00199 -0.01079 2.02740 A20 2.16590 0.00082 0.00586 0.00238 0.00820 2.17409 A21 2.07902 -0.00004 0.00288 -0.00016 0.00267 2.08169 A22 2.12697 0.00028 0.00549 0.00026 0.00574 2.13270 A23 2.12370 0.00034 0.00268 0.00159 0.00426 2.12796 A24 2.03252 -0.00062 -0.00818 -0.00182 -0.01001 2.02251 D1 1.13062 0.00050 0.00910 0.11460 0.12370 1.25432 D2 -3.11449 0.00047 0.00534 0.11335 0.11869 -2.99580 D3 -0.97801 0.00035 -0.00320 0.11494 0.11173 -0.86628 D4 -0.90745 0.00053 0.01285 0.11585 0.12871 -0.77874 D5 1.13062 0.00050 0.00910 0.11460 0.12370 1.25432 D6 -3.01609 0.00038 0.00056 0.11619 0.11674 -2.89934 D7 -3.01609 0.00038 0.00056 0.11619 0.11674 -2.89934 D8 -0.97801 0.00035 -0.00320 0.11494 0.11173 -0.86628 D9 1.15846 0.00023 -0.01174 0.11653 0.10478 1.26324 D10 1.47818 -0.00050 -0.04009 -0.13608 -0.17613 1.30205 D11 -1.64947 -0.00068 -0.03278 -0.15509 -0.18785 -1.83731 D12 -2.75695 -0.00062 -0.03607 -0.14102 -0.17701 -2.93397 D13 0.39859 -0.00080 -0.02877 -0.16002 -0.18873 0.20985 D14 -0.64795 -0.00057 -0.03339 -0.13919 -0.17267 -0.82062 D15 2.50759 -0.00075 -0.02608 -0.15819 -0.18439 2.32320 D16 -0.64795 -0.00057 -0.03339 -0.13919 -0.17267 -0.82062 D17 2.50759 -0.00075 -0.02608 -0.15819 -0.18439 2.32320 D18 -2.75695 -0.00062 -0.03607 -0.14102 -0.17701 -2.93397 D19 0.39859 -0.00080 -0.02877 -0.16002 -0.18873 0.20985 D20 1.47818 -0.00050 -0.04009 -0.13608 -0.17613 1.30205 D21 -1.64947 -0.00068 -0.03278 -0.15509 -0.18785 -1.83731 D22 -0.02050 0.00008 -0.00593 0.01027 0.00432 -0.01617 D23 3.11864 0.00030 -0.00746 0.02048 0.01300 3.13164 D24 3.13535 -0.00010 0.00149 -0.00914 -0.00764 3.12771 D25 -0.00870 0.00013 -0.00005 0.00107 0.00104 -0.00766 D26 -0.02050 0.00008 -0.00593 0.01027 0.00432 -0.01617 D27 3.11864 0.00030 -0.00746 0.02048 0.01300 3.13164 D28 3.13535 -0.00010 0.00149 -0.00914 -0.00764 3.12771 D29 -0.00870 0.00013 -0.00005 0.00107 0.00104 -0.00766 Item Value Threshold Converged? Maximum Force 0.005422 0.000450 NO RMS Force 0.001123 0.000300 NO Maximum Displacement 0.277696 0.001800 NO RMS Displacement 0.112116 0.001200 NO Predicted change in Energy=-1.577677D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.247551 1.030051 1.006436 2 1 0 -4.419632 1.428995 0.010045 3 1 0 -4.683240 1.729596 1.712259 4 6 0 -2.725403 0.955815 1.260419 5 1 0 -2.345998 1.963964 1.391041 6 1 0 -2.548891 0.422421 2.190955 7 6 0 -4.932316 -0.310489 1.141586 8 1 0 -4.460249 -1.137460 0.639163 9 6 0 -6.044830 -0.517498 1.818834 10 1 0 -6.548446 0.271338 2.348250 11 1 0 -6.500293 -1.487696 1.879457 12 6 0 -1.974149 0.278993 0.137146 13 1 0 -2.388392 -0.648463 -0.219766 14 6 0 -0.870206 0.746084 -0.412712 15 1 0 -0.423146 1.673200 -0.101638 16 1 0 -0.365584 0.224754 -1.203899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086997 0.000000 3 H 1.085069 1.748537 0.000000 4 C 1.544977 2.158181 2.153142 0.000000 5 H 2.153142 2.548196 2.370825 1.085069 0.000000 6 H 2.158181 3.044541 2.548196 1.086997 1.748537 7 C 1.511362 2.137529 2.132991 2.547177 3.453173 8 H 2.208672 2.642751 3.069409 2.788809 3.828082 9 C 2.507012 3.114775 2.629585 3.674381 4.474598 10 H 2.769518 3.367376 2.451529 4.033305 4.630530 11 H 3.489421 4.041155 3.698730 4.539135 5.423161 12 C 2.547177 2.705374 3.453173 1.511362 2.132991 13 H 2.788809 2.914546 3.828082 2.208672 3.069409 14 C 3.674381 3.639164 4.474598 2.507012 2.629585 15 H 4.033305 4.005498 4.630530 2.769518 2.451529 16 H 4.539135 4.399904 5.423161 3.489421 3.698730 6 7 8 9 10 6 H 0.000000 7 C 2.705374 0.000000 8 H 2.914546 1.076642 0.000000 9 C 3.639164 1.318790 2.070477 0.000000 10 H 4.005498 2.099152 3.044054 1.075255 0.000000 11 H 4.399904 2.094952 2.413043 1.073501 1.821067 12 C 2.137529 3.179173 2.905005 4.475815 5.080673 13 H 2.642751 2.905005 2.295533 4.188387 4.974615 14 C 3.114775 4.475815 4.188387 5.775220 6.331722 15 H 3.367376 5.080673 4.974615 6.331722 6.744366 16 H 4.041155 5.161668 4.692418 6.476240 7.130759 11 12 13 14 15 11 H 0.000000 12 C 5.161668 0.000000 13 H 4.692418 1.076642 0.000000 14 C 6.476240 1.318790 2.070477 0.000000 15 H 7.130759 2.099152 3.044054 1.075255 0.000000 16 H 7.076314 2.094952 2.413043 1.073501 1.821067 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370458 0.677864 0.681394 2 1 0 1.439409 0.495387 0.606506 3 1 0 0.194305 1.169379 1.632582 4 6 0 -0.370458 -0.677864 0.681394 5 1 0 -0.194305 -1.169379 1.632582 6 1 0 -1.439409 -0.495387 0.606506 7 6 0 -0.068928 1.588091 -0.442278 8 1 0 -0.130130 1.140366 -1.419495 9 6 0 -0.370458 2.863748 -0.297412 10 1 0 -0.337601 3.355241 0.658375 11 1 0 -0.669730 3.474193 -1.128194 12 6 0 0.068928 -1.588091 -0.442278 13 1 0 0.130130 -1.140366 -1.419495 14 6 0 0.370458 -2.863748 -0.297412 15 1 0 0.337601 -3.355241 0.658375 16 1 0 0.669730 -3.474193 -1.128194 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2442755 1.5158499 1.4225591 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.7058258650 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.96D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zg1413\3rd year\TS\Part 1\Gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001575 Ang= -0.18 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689752698 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003187562 0.001076057 0.000129790 2 1 0.001073791 -0.000405339 -0.000073843 3 1 -0.001200205 -0.000727777 -0.000370598 4 6 0.003121448 0.000929887 0.000852740 5 1 0.001246402 -0.000673903 -0.000315958 6 1 -0.001048460 -0.000363233 -0.000302611 7 6 -0.002812366 -0.000522984 0.001979214 8 1 -0.001235871 0.000528148 -0.000621593 9 6 0.002590028 -0.000012183 -0.000190423 10 1 0.000620217 0.000357691 -0.000865949 11 1 0.000545049 -0.000261094 -0.000295697 12 6 0.002783729 0.001391874 -0.001553624 13 1 0.001221826 -0.000102010 0.000830319 14 6 -0.002579892 -0.000295340 0.000039795 15 1 -0.000615602 -0.000497740 0.000797352 16 1 -0.000522533 -0.000422054 -0.000038915 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187562 RMS 0.001250305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003875508 RMS 0.000934296 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.59D-03 DEPred=-1.58D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.22D-01 DXNew= 1.4270D+00 2.1666D+00 Trust test= 1.01D+00 RLast= 7.22D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00092 0.00237 0.00412 0.01248 0.01296 Eigenvalues --- 0.02681 0.02681 0.02696 0.02722 0.03916 Eigenvalues --- 0.04109 0.05317 0.05495 0.09230 0.09478 Eigenvalues --- 0.12798 0.13490 0.15653 0.16000 0.16000 Eigenvalues --- 0.16000 0.16026 0.16168 0.20473 0.21971 Eigenvalues --- 0.22000 0.24436 0.27471 0.28519 0.32899 Eigenvalues --- 0.37079 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37268 0.38897 Eigenvalues --- 0.53930 0.65070 RFO step: Lambda=-1.41527497D-03 EMin= 9.22291073D-04 Quartic linear search produced a step of 0.55786. Iteration 1 RMS(Cart)= 0.11776470 RMS(Int)= 0.02584382 Iteration 2 RMS(Cart)= 0.03861267 RMS(Int)= 0.00068191 Iteration 3 RMS(Cart)= 0.00104135 RMS(Int)= 0.00001760 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001760 ClnCor: largest displacement from symmetrization is 1.28D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05413 -0.00025 -0.00059 0.00173 0.00114 2.05526 R2 2.05048 -0.00023 -0.00074 0.00164 0.00090 2.05139 R3 2.91958 0.00361 -0.00345 0.01362 0.01017 2.92975 R4 2.85606 0.00005 -0.00629 -0.00527 -0.01157 2.84449 R5 2.05048 -0.00023 -0.00074 0.00164 0.00090 2.05139 R6 2.05413 -0.00025 -0.00059 0.00173 0.00114 2.05526 R7 2.85606 0.00005 -0.00629 -0.00527 -0.01157 2.84449 R8 2.03456 -0.00066 0.00149 -0.00034 0.00115 2.03571 R9 2.49215 -0.00388 0.00653 -0.01358 -0.00705 2.48510 R10 2.03194 -0.00045 0.00033 -0.00049 -0.00016 2.03178 R11 2.02862 -0.00001 0.00024 0.00045 0.00069 2.02931 R12 2.03456 -0.00066 0.00149 -0.00034 0.00115 2.03571 R13 2.49215 -0.00388 0.00653 -0.01358 -0.00705 2.48510 R14 2.03194 -0.00045 0.00033 -0.00049 -0.00016 2.03178 R15 2.02862 -0.00001 0.00024 0.00045 0.00069 2.02931 A1 1.87139 0.00019 -0.00447 0.00122 -0.00323 1.86815 A2 1.90106 -0.00068 0.00325 -0.00714 -0.00393 1.89713 A3 1.91323 0.00031 -0.00042 -0.00013 -0.00059 1.91263 A4 1.89615 0.00092 0.00135 0.00930 0.01069 1.90684 A5 1.90894 -0.00092 0.00886 -0.00430 0.00459 1.91353 A6 1.97041 0.00020 -0.00846 0.00113 -0.00734 1.96307 A7 1.89615 0.00092 0.00135 0.00930 0.01069 1.90684 A8 1.90106 -0.00068 0.00325 -0.00714 -0.00393 1.89713 A9 1.97041 0.00020 -0.00846 0.00113 -0.00734 1.96307 A10 1.87139 0.00019 -0.00447 0.00122 -0.00323 1.86815 A11 1.90894 -0.00092 0.00886 -0.00430 0.00459 1.91353 A12 1.91323 0.00031 -0.00042 -0.00013 -0.00059 1.91263 A13 2.02740 0.00037 -0.00602 -0.00385 -0.00988 2.01752 A14 2.17409 0.00001 0.00457 0.00665 0.01121 2.18531 A15 2.08169 -0.00037 0.00149 -0.00282 -0.00134 2.08035 A16 2.13270 -0.00080 0.00320 -0.00220 0.00099 2.13369 A17 2.12796 -0.00027 0.00238 0.00075 0.00311 2.13107 A18 2.02251 0.00108 -0.00558 0.00152 -0.00408 2.01843 A19 2.02740 0.00037 -0.00602 -0.00385 -0.00988 2.01752 A20 2.17409 0.00001 0.00457 0.00665 0.01121 2.18531 A21 2.08169 -0.00037 0.00149 -0.00282 -0.00134 2.08035 A22 2.13270 -0.00080 0.00320 -0.00220 0.00099 2.13369 A23 2.12796 -0.00027 0.00238 0.00075 0.00311 2.13107 A24 2.02251 0.00108 -0.00558 0.00152 -0.00408 2.01843 D1 1.25432 -0.00021 0.06901 -0.05058 0.01841 1.27274 D2 -2.99580 0.00015 0.06621 -0.04791 0.01828 -2.97752 D3 -0.86628 0.00019 0.06233 -0.05241 0.00992 -0.85636 D4 -0.77874 -0.00057 0.07180 -0.05326 0.01855 -0.76019 D5 1.25432 -0.00021 0.06901 -0.05058 0.01841 1.27274 D6 -2.89934 -0.00017 0.06513 -0.05508 0.01006 -2.88928 D7 -2.89934 -0.00017 0.06513 -0.05508 0.01006 -2.88928 D8 -0.86628 0.00019 0.06233 -0.05241 0.00992 -0.85636 D9 1.26324 0.00023 0.05845 -0.05690 0.00157 1.26481 D10 1.30205 -0.00072 -0.09825 -0.16480 -0.26305 1.03900 D11 -1.83731 -0.00064 -0.10479 -0.15529 -0.26006 -2.09738 D12 -2.93397 -0.00085 -0.09875 -0.16589 -0.26463 3.08459 D13 0.20985 -0.00077 -0.10529 -0.15638 -0.26165 -0.05179 D14 -0.82062 -0.00020 -0.09633 -0.15633 -0.25269 -1.07331 D15 2.32320 -0.00013 -0.10286 -0.14682 -0.24970 2.07350 D16 -0.82062 -0.00020 -0.09633 -0.15633 -0.25269 -1.07331 D17 2.32320 -0.00013 -0.10286 -0.14682 -0.24970 2.07350 D18 -2.93397 -0.00085 -0.09875 -0.16589 -0.26463 3.08459 D19 0.20985 -0.00077 -0.10529 -0.15638 -0.26165 -0.05179 D20 1.30205 -0.00072 -0.09825 -0.16480 -0.26305 1.03900 D21 -1.83731 -0.00064 -0.10479 -0.15529 -0.26006 -2.09738 D22 -0.01617 0.00035 0.00241 0.01061 0.01303 -0.00315 D23 3.13164 0.00005 0.00725 -0.00254 0.00472 3.13636 D24 3.12771 0.00042 -0.00426 0.02039 0.01612 -3.13935 D25 -0.00766 0.00013 0.00058 0.00724 0.00781 0.00015 D26 -0.01617 0.00035 0.00241 0.01061 0.01303 -0.00315 D27 3.13164 0.00005 0.00725 -0.00254 0.00472 3.13636 D28 3.12771 0.00042 -0.00426 0.02039 0.01612 -3.13935 D29 -0.00766 0.00013 0.00058 0.00724 0.00781 0.00015 Item Value Threshold Converged? Maximum Force 0.003876 0.000450 NO RMS Force 0.000934 0.000300 NO Maximum Displacement 0.505380 0.001800 NO RMS Displacement 0.153736 0.001200 NO Predicted change in Energy=-1.376166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.237315 1.056352 0.951429 2 1 0 -4.319210 1.453848 -0.057610 3 1 0 -4.706017 1.775728 1.615679 4 6 0 -2.735588 0.927937 1.314653 5 1 0 -2.323198 1.917150 1.487287 6 1 0 -2.648697 0.378882 2.249458 7 6 0 -4.964356 -0.258936 1.036171 8 1 0 -4.610932 -1.029699 0.371727 9 6 0 -5.973634 -0.517043 1.838738 10 1 0 -6.367062 0.215969 2.519840 11 1 0 -6.459755 -1.474447 1.854582 12 6 0 -1.942161 0.229012 0.243331 13 1 0 -2.236739 -0.785660 0.033252 14 6 0 -0.941819 0.758292 -0.426413 15 1 0 -0.605736 1.765151 -0.255310 16 1 0 -0.406108 0.211068 -1.179238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087598 0.000000 3 H 1.085547 1.747319 0.000000 4 C 1.550357 2.160451 2.166093 0.000000 5 H 2.166093 2.566207 2.390463 1.085547 0.000000 6 H 2.160451 3.044458 2.566207 1.087598 1.747319 7 C 1.505241 2.132181 2.131297 2.540398 3.451749 8 H 2.197101 2.537211 3.070322 2.870255 3.893857 9 C 2.505533 3.196509 2.629336 3.584352 4.401648 10 H 2.775244 3.517001 2.451413 3.891912 4.506996 11 H 3.487101 4.100406 3.700853 4.464571 5.361804 12 C 2.540398 2.690939 3.451749 1.505241 2.131297 13 H 2.870255 3.059467 3.893857 2.197101 3.070322 14 C 3.584352 3.467936 4.401648 2.505533 2.629336 15 H 3.891912 3.731740 4.506996 2.775244 2.451413 16 H 4.464571 4.256162 5.361804 3.487101 3.700853 6 7 8 9 10 6 H 0.000000 7 C 2.690939 0.000000 8 H 3.059467 1.077251 0.000000 9 C 3.467936 1.315058 2.066856 0.000000 10 H 3.731740 2.096281 3.041393 1.075171 0.000000 11 H 4.256162 2.093678 2.411391 1.073865 1.818974 12 C 2.132181 3.162333 2.953503 4.399398 4.976184 13 H 2.537211 2.953503 2.410584 4.158885 4.924018 14 C 3.196509 4.399398 4.158885 5.663616 6.197401 15 H 3.517001 4.976184 4.924018 6.197401 6.579840 16 H 4.100406 5.089849 4.650327 6.374612 7.015424 11 12 13 14 15 11 H 0.000000 12 C 5.089849 0.000000 13 H 4.650327 1.077251 0.000000 14 C 6.374612 1.315058 2.066856 0.000000 15 H 7.015424 2.096281 3.041393 1.075171 0.000000 16 H 6.977942 2.093678 2.411391 1.073865 1.818974 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476181 0.611680 0.678983 2 1 0 1.500534 0.256087 0.594565 3 1 0 0.396047 1.127708 1.630669 4 6 0 -0.476181 -0.611680 0.678983 5 1 0 -0.396047 -1.127708 1.630669 6 1 0 -1.500534 -0.256087 0.594565 7 6 0 0.180923 1.570781 -0.442935 8 1 0 0.287202 1.170574 -1.437423 9 6 0 -0.180923 2.826023 -0.291892 10 1 0 -0.299796 3.276232 0.677218 11 1 0 -0.375136 3.468745 -1.129970 12 6 0 -0.180923 -1.570781 -0.442935 13 1 0 -0.287202 -1.170574 -1.437423 14 6 0 0.180923 -2.826023 -0.291892 15 1 0 0.299796 -3.276232 0.677218 16 1 0 0.375136 -3.468745 -1.129970 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4742266 1.5611887 1.4744198 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5549620046 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.10D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zg1413\3rd year\TS\Part 1\Gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999057 0.000000 0.000000 0.043427 Ang= 4.98 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690939091 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002577815 0.004160155 -0.000630841 2 1 0.001094660 -0.000575989 0.000791986 3 1 0.000267392 -0.001228072 0.000750984 4 6 0.002368742 0.002183319 0.003737936 5 1 -0.000221231 -0.000172486 -0.001436990 6 1 -0.001082754 0.000214755 -0.000968922 7 6 0.000336426 -0.003081294 -0.002887238 8 1 -0.000707787 0.000281849 0.000370186 9 6 -0.001998544 0.000043205 0.002503432 10 1 0.000671879 0.000695030 -0.000682394 11 1 0.000990091 -0.000216424 -0.000505742 12 6 -0.000097053 -0.004181526 -0.000670161 13 1 0.000681946 0.000502192 0.000013845 14 6 0.001927619 0.002108737 -0.001449390 15 1 -0.000689867 -0.000149272 0.000949712 16 1 -0.000963704 -0.000584178 0.000113599 ------------------------------------------------------------------- Cartesian Forces: Max 0.004181526 RMS 0.001584539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002264490 RMS 0.000815190 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.19D-03 DEPred=-1.38D-03 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 8.98D-01 DXNew= 2.4000D+00 2.6954D+00 Trust test= 8.62D-01 RLast= 8.98D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00136 0.00237 0.00441 0.01253 0.01319 Eigenvalues --- 0.02666 0.02681 0.02681 0.02719 0.03948 Eigenvalues --- 0.04153 0.05315 0.05480 0.09175 0.09554 Eigenvalues --- 0.12760 0.13426 0.15496 0.15983 0.16000 Eigenvalues --- 0.16000 0.16000 0.16139 0.21488 0.21953 Eigenvalues --- 0.22000 0.24312 0.27969 0.28519 0.32126 Eigenvalues --- 0.37065 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37254 0.37274 0.38465 Eigenvalues --- 0.53930 0.64409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.17880539D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.26357 -0.26357 Iteration 1 RMS(Cart)= 0.10930931 RMS(Int)= 0.00492630 Iteration 2 RMS(Cart)= 0.00967412 RMS(Int)= 0.00003102 Iteration 3 RMS(Cart)= 0.00004152 RMS(Int)= 0.00002391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002391 ClnCor: largest displacement from symmetrization is 1.44D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05526 -0.00103 0.00030 -0.00234 -0.00204 2.05322 R2 2.05139 -0.00047 0.00024 -0.00060 -0.00036 2.05103 R3 2.92975 0.00194 0.00268 0.00651 0.00919 2.93894 R4 2.84449 0.00226 -0.00305 0.00712 0.00407 2.84857 R5 2.05139 -0.00047 0.00024 -0.00060 -0.00036 2.05103 R6 2.05526 -0.00103 0.00030 -0.00234 -0.00204 2.05322 R7 2.84449 0.00226 -0.00305 0.00712 0.00407 2.84857 R8 2.03571 -0.00066 0.00030 -0.00130 -0.00099 2.03472 R9 2.48510 0.00096 -0.00186 0.00192 0.00006 2.48516 R10 2.03178 -0.00020 -0.00004 -0.00011 -0.00015 2.03163 R11 2.02931 -0.00026 0.00018 -0.00062 -0.00044 2.02887 R12 2.03571 -0.00066 0.00030 -0.00130 -0.00099 2.03472 R13 2.48510 0.00096 -0.00186 0.00192 0.00006 2.48516 R14 2.03178 -0.00020 -0.00004 -0.00011 -0.00015 2.03163 R15 2.02931 -0.00026 0.00018 -0.00062 -0.00044 2.02887 A1 1.86815 0.00072 -0.00085 0.00944 0.00858 1.87673 A2 1.89713 -0.00066 -0.00104 -0.00461 -0.00565 1.89148 A3 1.91263 0.00012 -0.00016 0.00332 0.00315 1.91578 A4 1.90684 -0.00035 0.00282 -0.00711 -0.00429 1.90255 A5 1.91353 -0.00031 0.00121 -0.00219 -0.00099 1.91254 A6 1.96307 0.00048 -0.00194 0.00154 -0.00040 1.96267 A7 1.90684 -0.00035 0.00282 -0.00711 -0.00429 1.90255 A8 1.89713 -0.00066 -0.00104 -0.00461 -0.00565 1.89148 A9 1.96307 0.00048 -0.00194 0.00154 -0.00040 1.96267 A10 1.86815 0.00072 -0.00085 0.00944 0.00858 1.87673 A11 1.91353 -0.00031 0.00121 -0.00219 -0.00099 1.91254 A12 1.91263 0.00012 -0.00016 0.00332 0.00315 1.91578 A13 2.01752 0.00145 -0.00260 0.00558 0.00290 2.02042 A14 2.18531 -0.00199 0.00296 -0.00774 -0.00486 2.18044 A15 2.08035 0.00054 -0.00035 0.00226 0.00183 2.08218 A16 2.13369 -0.00083 0.00026 -0.00383 -0.00358 2.13011 A17 2.13107 -0.00065 0.00082 -0.00318 -0.00237 2.12870 A18 2.01843 0.00148 -0.00108 0.00702 0.00595 2.02437 A19 2.01752 0.00145 -0.00260 0.00558 0.00290 2.02042 A20 2.18531 -0.00199 0.00296 -0.00774 -0.00486 2.18044 A21 2.08035 0.00054 -0.00035 0.00226 0.00183 2.08218 A22 2.13369 -0.00083 0.00026 -0.00383 -0.00358 2.13011 A23 2.13107 -0.00065 0.00082 -0.00318 -0.00237 2.12870 A24 2.01843 0.00148 -0.00108 0.00702 0.00595 2.02437 D1 1.27274 -0.00042 0.00485 -0.07272 -0.06787 1.20486 D2 -2.97752 -0.00012 0.00482 -0.06795 -0.06314 -3.04066 D3 -0.85636 -0.00011 0.00262 -0.06595 -0.06333 -0.91969 D4 -0.76019 -0.00071 0.00489 -0.07750 -0.07261 -0.83280 D5 1.27274 -0.00042 0.00485 -0.07272 -0.06787 1.20486 D6 -2.88928 -0.00040 0.00265 -0.07072 -0.06807 -2.95735 D7 -2.88928 -0.00040 0.00265 -0.07072 -0.06807 -2.95735 D8 -0.85636 -0.00011 0.00262 -0.06595 -0.06333 -0.91969 D9 1.26481 -0.00009 0.00041 -0.06394 -0.06353 1.20128 D10 1.03900 -0.00047 -0.06933 -0.07109 -0.14042 0.89858 D11 -2.09738 -0.00069 -0.06854 -0.09550 -0.16405 -2.26143 D12 3.08459 0.00029 -0.06975 -0.05900 -0.12874 2.95585 D13 -0.05179 0.00007 -0.06896 -0.08341 -0.15237 -0.20416 D14 -1.07331 -0.00004 -0.06660 -0.06857 -0.13517 -1.20848 D15 2.07350 -0.00026 -0.06581 -0.09299 -0.15880 1.91470 D16 -1.07331 -0.00004 -0.06660 -0.06857 -0.13517 -1.20848 D17 2.07350 -0.00026 -0.06581 -0.09299 -0.15880 1.91470 D18 3.08459 0.00029 -0.06975 -0.05900 -0.12874 2.95585 D19 -0.05179 0.00007 -0.06896 -0.08341 -0.15237 -0.20416 D20 1.03900 -0.00047 -0.06933 -0.07109 -0.14042 0.89858 D21 -2.09738 -0.00069 -0.06854 -0.09550 -0.16405 -2.26143 D22 -0.00315 0.00035 0.00343 0.01991 0.02334 0.02019 D23 3.13636 0.00041 0.00124 0.02561 0.02685 -3.11998 D24 -3.13935 0.00012 0.00425 -0.00532 -0.00106 -3.14042 D25 0.00015 0.00018 0.00206 0.00038 0.00244 0.00260 D26 -0.00315 0.00035 0.00343 0.01991 0.02334 0.02019 D27 3.13636 0.00041 0.00124 0.02561 0.02685 -3.11998 D28 -3.13935 0.00012 0.00425 -0.00532 -0.00106 -3.14042 D29 0.00015 0.00018 0.00206 0.00038 0.00244 0.00260 Item Value Threshold Converged? Maximum Force 0.002264 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.377976 0.001800 NO RMS Displacement 0.112065 0.001200 NO Predicted change in Energy=-3.533970D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.231836 1.097970 0.936048 2 1 0 -4.262387 1.527604 -0.061451 3 1 0 -4.717268 1.798067 1.608521 4 6 0 -2.742867 0.940957 1.356797 5 1 0 -2.312967 1.925760 1.509604 6 1 0 -2.709239 0.417941 2.308556 7 6 0 -4.975177 -0.213334 0.949292 8 1 0 -4.689898 -0.920679 0.189281 9 6 0 -5.906508 -0.542211 1.817577 10 1 0 -6.225948 0.129888 2.593504 11 1 0 -6.392635 -1.499203 1.794546 12 6 0 -1.931520 0.188897 0.332898 13 1 0 -2.158955 -0.858808 0.233268 14 6 0 -1.006941 0.722630 -0.435048 15 1 0 -0.743947 1.763156 -0.372114 16 1 0 -0.470234 0.144970 -1.163703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086518 0.000000 3 H 1.085358 1.751820 0.000000 4 C 1.555221 2.159751 2.167086 0.000000 5 H 2.167086 2.535149 2.409721 1.085358 0.000000 6 H 2.159751 3.043116 2.535149 1.086518 1.751820 7 C 1.507398 2.135541 2.132330 2.545910 3.460785 8 H 2.200551 2.497944 3.067014 2.935935 3.936403 9 C 2.504359 3.243149 2.633419 3.524306 4.370271 10 H 2.767820 3.585802 2.455428 3.784063 4.439755 11 H 3.485882 4.140561 3.703168 4.412121 5.334347 12 C 2.545910 2.716723 3.460785 1.507398 2.132330 13 H 2.935935 3.194721 3.936403 2.200551 3.067014 14 C 3.524306 3.374238 4.370271 2.504359 2.633419 15 H 3.784063 3.539974 4.439755 2.767820 2.455428 16 H 4.412121 4.184144 5.334347 3.485882 3.703168 6 7 8 9 10 6 H 0.000000 7 C 2.716723 0.000000 8 H 3.194721 1.076726 0.000000 9 C 3.374238 1.315088 2.067541 0.000000 10 H 3.539974 2.094198 3.040301 1.075092 0.000000 11 H 4.184144 2.092152 2.410576 1.073631 1.822103 12 C 2.135541 3.131386 2.976648 4.305731 4.853446 13 H 2.497944 2.976648 2.532081 4.080983 4.805067 14 C 3.243149 4.305731 4.080983 5.538944 6.063127 15 H 3.585802 4.853446 4.805067 6.063127 6.443198 16 H 4.140561 4.988752 4.557602 6.238055 6.873506 11 12 13 14 15 11 H 0.000000 12 C 4.988752 0.000000 13 H 4.557602 1.076726 0.000000 14 C 6.238055 1.315088 2.067541 0.000000 15 H 6.873506 2.094198 3.040301 1.075092 0.000000 16 H 6.821244 2.092152 2.410576 1.073631 1.822103 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.492656 0.601638 0.709502 2 1 0 1.506408 0.214180 0.657488 3 1 0 0.395489 1.138103 1.647993 4 6 0 -0.492656 -0.601638 0.709502 5 1 0 -0.395489 -1.138103 1.647993 6 1 0 -1.506408 -0.214180 0.657488 7 6 0 0.248215 1.545893 -0.439793 8 1 0 0.492444 1.166344 -1.417358 9 6 0 -0.248215 2.758326 -0.325689 10 1 0 -0.506543 3.181527 0.628245 11 1 0 -0.421000 3.384539 -1.180491 12 6 0 -0.248215 -1.545893 -0.439793 13 1 0 -0.492444 -1.166344 -1.417358 14 6 0 0.248215 -2.758326 -0.325689 15 1 0 0.506543 -3.181527 0.628245 16 1 0 0.421000 -3.384539 -1.180491 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4732315 1.6166172 1.5273459 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1119628541 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.13D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zg1413\3rd year\TS\Part 1\Gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000000 0.000000 -0.005682 Ang= -0.65 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691356626 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001059179 0.002656372 -0.000817505 2 1 0.000392229 -0.000203369 0.000756828 3 1 0.000414220 -0.000835768 0.000498262 4 6 0.000937496 0.001035586 0.002625862 5 1 -0.000382065 -0.000139843 -0.000976126 6 1 -0.000400431 0.000452209 -0.000634944 7 6 0.001982643 -0.002247826 -0.001996252 8 1 -0.000296975 0.000269065 0.000173027 9 6 -0.001443842 0.000065818 0.002036817 10 1 0.000244958 0.000337861 -0.000371532 11 1 0.000173809 0.000071746 -0.000484741 12 6 -0.001807839 -0.003055890 -0.000601559 13 1 0.000277662 0.000316920 0.000113994 14 6 0.001384826 0.001724767 -0.001159771 15 1 -0.000252809 -0.000099654 0.000488209 16 1 -0.000164704 -0.000347996 0.000349431 ------------------------------------------------------------------- Cartesian Forces: Max 0.003055890 RMS 0.001131226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001520416 RMS 0.000545387 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -4.18D-04 DEPred=-3.53D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.50D-01 DXNew= 4.0363D+00 1.6506D+00 Trust test= 1.18D+00 RLast= 5.50D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00149 0.00237 0.00393 0.01253 0.01418 Eigenvalues --- 0.02633 0.02681 0.02681 0.02814 0.03974 Eigenvalues --- 0.04154 0.05215 0.05341 0.09141 0.09335 Eigenvalues --- 0.12743 0.13382 0.14125 0.15983 0.15998 Eigenvalues --- 0.16000 0.16000 0.16139 0.20089 0.21974 Eigenvalues --- 0.22000 0.24393 0.27578 0.28519 0.32949 Eigenvalues --- 0.36855 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37270 0.38475 Eigenvalues --- 0.53930 0.64387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.68208160D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38418 -0.70259 0.31841 Iteration 1 RMS(Cart)= 0.04098038 RMS(Int)= 0.00052543 Iteration 2 RMS(Cart)= 0.00077377 RMS(Int)= 0.00002796 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00002796 ClnCor: largest displacement from symmetrization is 2.31D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05322 -0.00079 -0.00115 -0.00159 -0.00274 2.05049 R2 2.05103 -0.00042 -0.00042 -0.00106 -0.00148 2.04954 R3 2.93894 -0.00032 0.00029 0.00121 0.00150 2.94045 R4 2.84857 0.00098 0.00525 0.00096 0.00621 2.85478 R5 2.05103 -0.00042 -0.00042 -0.00106 -0.00148 2.04954 R6 2.05322 -0.00079 -0.00115 -0.00159 -0.00274 2.05049 R7 2.84857 0.00098 0.00525 0.00096 0.00621 2.85478 R8 2.03472 -0.00038 -0.00075 -0.00161 -0.00236 2.03236 R9 2.48516 0.00139 0.00227 0.00040 0.00267 2.48783 R10 2.03163 -0.00013 -0.00001 -0.00062 -0.00062 2.03100 R11 2.02887 -0.00013 -0.00039 -0.00003 -0.00042 2.02845 R12 2.03472 -0.00038 -0.00075 -0.00161 -0.00236 2.03236 R13 2.48516 0.00139 0.00227 0.00040 0.00267 2.48783 R14 2.03163 -0.00013 -0.00001 -0.00062 -0.00062 2.03100 R15 2.02887 -0.00013 -0.00039 -0.00003 -0.00042 2.02845 A1 1.87673 0.00023 0.00432 0.00321 0.00753 1.88426 A2 1.89148 0.00000 -0.00092 -0.00088 -0.00179 1.88969 A3 1.91578 0.00031 0.00140 0.00291 0.00434 1.92012 A4 1.90255 -0.00004 -0.00505 0.00107 -0.00401 1.89854 A5 1.91254 0.00034 -0.00184 -0.00262 -0.00449 1.90805 A6 1.96267 -0.00081 0.00218 -0.00338 -0.00120 1.96147 A7 1.90255 -0.00004 -0.00505 0.00107 -0.00401 1.89854 A8 1.89148 0.00000 -0.00092 -0.00088 -0.00179 1.88969 A9 1.96267 -0.00081 0.00218 -0.00338 -0.00120 1.96147 A10 1.87673 0.00023 0.00432 0.00321 0.00753 1.88426 A11 1.91254 0.00034 -0.00184 -0.00262 -0.00449 1.90805 A12 1.91578 0.00031 0.00140 0.00291 0.00434 1.92012 A13 2.02042 0.00085 0.00426 0.00272 0.00690 2.02732 A14 2.18044 -0.00152 -0.00544 -0.00409 -0.00961 2.17083 A15 2.08218 0.00068 0.00113 0.00181 0.00285 2.08503 A16 2.13011 -0.00038 -0.00169 -0.00227 -0.00399 2.12612 A17 2.12870 -0.00028 -0.00190 -0.00039 -0.00232 2.12638 A18 2.02437 0.00066 0.00358 0.00269 0.00624 2.03061 A19 2.02042 0.00085 0.00426 0.00272 0.00690 2.02732 A20 2.18044 -0.00152 -0.00544 -0.00409 -0.00961 2.17083 A21 2.08218 0.00068 0.00113 0.00181 0.00285 2.08503 A22 2.13011 -0.00038 -0.00169 -0.00227 -0.00399 2.12612 A23 2.12870 -0.00028 -0.00190 -0.00039 -0.00232 2.12638 A24 2.02437 0.00066 0.00358 0.00269 0.00624 2.03061 D1 1.20486 -0.00028 -0.03194 -0.04554 -0.07747 1.12739 D2 -3.04066 -0.00003 -0.03008 -0.04163 -0.07169 -3.11235 D3 -0.91969 -0.00015 -0.02749 -0.04074 -0.06823 -0.98792 D4 -0.83280 -0.00054 -0.03380 -0.04946 -0.08326 -0.91605 D5 1.20486 -0.00028 -0.03194 -0.04554 -0.07747 1.12739 D6 -2.95735 -0.00041 -0.02935 -0.04466 -0.07402 -3.03137 D7 -2.95735 -0.00041 -0.02935 -0.04466 -0.07402 -3.03137 D8 -0.91969 -0.00015 -0.02749 -0.04074 -0.06823 -0.98792 D9 1.20128 -0.00027 -0.02491 -0.03985 -0.06478 1.13650 D10 0.89858 -0.00038 0.02981 -0.03375 -0.00394 0.89464 D11 -2.26143 -0.00017 0.01978 -0.00544 0.01435 -2.24708 D12 2.95585 0.00029 0.03480 -0.02968 0.00512 2.96096 D13 -0.20416 0.00051 0.02477 -0.00137 0.02340 -0.18076 D14 -1.20848 -0.00006 0.02853 -0.03241 -0.00388 -1.21236 D15 1.91470 0.00015 0.01850 -0.00410 0.01440 1.92910 D16 -1.20848 -0.00006 0.02853 -0.03241 -0.00388 -1.21236 D17 1.91470 0.00015 0.01850 -0.00410 0.01440 1.92910 D18 2.95585 0.00029 0.03480 -0.02968 0.00512 2.96096 D19 -0.20416 0.00051 0.02477 -0.00137 0.02340 -0.18076 D20 0.89858 -0.00038 0.02981 -0.03375 -0.00394 0.89464 D21 -2.26143 -0.00017 0.01978 -0.00544 0.01435 -2.24708 D22 0.02019 0.00005 0.00482 -0.00709 -0.00227 0.01792 D23 -3.11998 -0.00028 0.00881 -0.02602 -0.01721 -3.13719 D24 -3.14042 0.00027 -0.00554 0.02215 0.01661 -3.12381 D25 0.00260 -0.00006 -0.00155 0.00323 0.00168 0.00427 D26 0.02019 0.00005 0.00482 -0.00709 -0.00227 0.01792 D27 -3.11998 -0.00028 0.00881 -0.02602 -0.01721 -3.13719 D28 -3.14042 0.00027 -0.00554 0.02215 0.01661 -3.12381 D29 0.00260 -0.00006 -0.00155 0.00323 0.00168 0.00427 Item Value Threshold Converged? Maximum Force 0.001520 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.113911 0.001800 NO RMS Displacement 0.040887 0.001200 NO Predicted change in Energy=-1.362847D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.235813 1.115760 0.955537 2 1 0 -4.279345 1.577928 -0.025220 3 1 0 -4.723322 1.780440 1.660401 4 6 0 -2.740349 0.967434 1.358991 5 1 0 -2.307338 1.956254 1.464027 6 1 0 -2.695926 0.478220 2.326500 7 6 0 -4.960350 -0.209683 0.935143 8 1 0 -4.678964 -0.891822 0.152736 9 6 0 -5.889427 -0.562387 1.798620 10 1 0 -6.211054 0.095569 2.585234 11 1 0 -6.375777 -1.517966 1.748187 12 6 0 -1.946147 0.179174 0.344072 13 1 0 -2.170452 -0.870587 0.278177 14 6 0 -1.022428 0.694419 -0.439791 15 1 0 -0.756777 1.734848 -0.394520 16 1 0 -0.484860 0.096005 -1.150518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085070 0.000000 3 H 1.084572 1.754834 0.000000 4 C 1.556016 2.158066 2.164257 0.000000 5 H 2.164257 2.499960 2.430319 1.084572 0.000000 6 H 2.158066 3.040915 2.499960 1.085070 1.754834 7 C 1.510685 2.140471 2.131378 2.548264 3.465469 8 H 2.207093 2.508193 3.068551 2.944505 3.931365 9 C 2.502280 3.240324 2.620638 3.528500 4.391681 10 H 2.756498 3.569784 2.430526 3.782805 4.467466 11 H 3.484860 4.138182 3.690230 4.420974 5.357531 12 C 2.548264 2.745305 3.465469 1.510685 2.131378 13 H 2.944505 3.245721 3.931365 2.207093 3.068551 14 C 3.528500 3.399995 4.391681 2.502280 2.620638 15 H 3.782805 3.545348 4.467466 2.756498 2.430526 16 H 4.420974 4.226169 5.357531 3.484860 3.690230 6 7 8 9 10 6 H 0.000000 7 C 2.745305 0.000000 8 H 3.245721 1.075478 0.000000 9 C 3.399995 1.316502 2.069464 0.000000 10 H 3.545348 2.092903 3.039620 1.074761 0.000000 11 H 4.226169 2.091908 2.411782 1.073411 1.825179 12 C 2.140471 3.096125 2.941416 4.267912 4.818633 13 H 2.508193 2.941416 2.511737 4.029579 4.752098 14 C 3.240324 4.267912 4.029579 5.502520 6.035830 15 H 3.569784 4.818633 4.752098 6.035830 6.427698 16 H 4.138182 4.947063 4.501642 6.191949 6.837042 11 12 13 14 15 11 H 0.000000 12 C 4.947063 0.000000 13 H 4.501642 1.075478 0.000000 14 C 6.191949 1.316502 2.069464 0.000000 15 H 6.837042 2.092903 3.039620 1.074761 0.000000 16 H 6.760938 2.091908 2.411782 1.073411 1.825179 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483716 0.609357 0.735393 2 1 0 1.502146 0.235259 0.720328 3 1 0 0.345164 1.165107 1.656394 4 6 0 -0.483716 -0.609357 0.735393 5 1 0 -0.345164 -1.165107 1.656394 6 1 0 -1.502146 -0.235259 0.720328 7 6 0 0.252610 1.527313 -0.441941 8 1 0 0.527794 1.139578 -1.406611 9 6 0 -0.252610 2.739638 -0.351406 10 1 0 -0.525500 3.170596 0.594596 11 1 0 -0.403170 3.356341 -1.216981 12 6 0 -0.252610 -1.527313 -0.441941 13 1 0 -0.527794 -1.139578 -1.406611 14 6 0 0.252610 -2.739638 -0.351406 15 1 0 0.525500 -3.170596 0.594596 16 1 0 0.403170 -3.356341 -1.216981 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1579480 1.6388303 1.5389169 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2394557590 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.10D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zg1413\3rd year\TS\Part 1\Gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000827 Ang= -0.09 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691506440 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000398975 -0.000540201 0.000514125 2 1 -0.000204934 -0.000125988 -0.000118066 3 1 0.000038437 0.000087917 0.000003672 4 6 -0.000382959 0.000054258 -0.000752145 5 1 -0.000043135 0.000054628 0.000066148 6 1 0.000214339 -0.000159368 -0.000021704 7 6 -0.000410466 0.000698711 -0.000442534 8 1 0.000450705 -0.000120800 0.000011450 9 6 -0.000265703 0.000334116 -0.000480956 10 1 0.000172374 -0.000219206 0.000238963 11 1 0.000165734 -0.000101448 0.000269820 12 6 0.000384148 0.000099810 0.000833657 13 1 -0.000443797 -0.000088783 -0.000114106 14 6 0.000260003 -0.000161196 0.000565654 15 1 -0.000166646 0.000045409 -0.000324091 16 1 -0.000167075 0.000142141 -0.000249888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833657 RMS 0.000324404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000567439 RMS 0.000201532 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -1.50D-04 DEPred=-1.36D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 4.0363D+00 6.8744D-01 Trust test= 1.10D+00 RLast= 2.29D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00150 0.00237 0.00274 0.01251 0.01526 Eigenvalues --- 0.02674 0.02681 0.02682 0.03177 0.04001 Eigenvalues --- 0.04265 0.05189 0.05359 0.09108 0.09507 Eigenvalues --- 0.12724 0.13443 0.14755 0.15982 0.16000 Eigenvalues --- 0.16000 0.16000 0.16206 0.20101 0.21990 Eigenvalues --- 0.22000 0.24263 0.28042 0.28519 0.32445 Eigenvalues --- 0.36843 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37267 0.38545 Eigenvalues --- 0.53930 0.63778 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.07286774D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76700 0.47484 -0.40347 0.16164 Iteration 1 RMS(Cart)= 0.02002884 RMS(Int)= 0.00009604 Iteration 2 RMS(Cart)= 0.00014746 RMS(Int)= 0.00000496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000496 ClnCor: largest displacement from symmetrization is 2.73D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05049 0.00006 -0.00004 0.00014 0.00010 2.05059 R2 2.04954 0.00004 0.00011 0.00000 0.00012 2.04966 R3 2.94045 -0.00033 0.00023 -0.00093 -0.00070 2.93975 R4 2.85478 -0.00057 0.00141 -0.00291 -0.00150 2.85328 R5 2.04954 0.00004 0.00011 0.00000 0.00012 2.04966 R6 2.05049 0.00006 -0.00004 0.00014 0.00010 2.05059 R7 2.85478 -0.00057 0.00141 -0.00291 -0.00150 2.85328 R8 2.03236 0.00019 0.00012 -0.00005 0.00007 2.03243 R9 2.48783 -0.00004 0.00053 -0.00081 -0.00028 2.48755 R10 2.03100 -0.00001 0.00013 -0.00017 -0.00004 2.03097 R11 2.02845 0.00000 -0.00012 0.00019 0.00006 2.02852 R12 2.03236 0.00019 0.00012 -0.00005 0.00007 2.03243 R13 2.48783 -0.00004 0.00053 -0.00081 -0.00028 2.48755 R14 2.03100 -0.00001 0.00013 -0.00017 -0.00004 2.03097 R15 2.02845 0.00000 -0.00012 0.00019 0.00006 2.02852 A1 1.88426 -0.00002 0.00084 -0.00056 0.00028 1.88454 A2 1.88969 0.00023 -0.00031 0.00090 0.00059 1.89028 A3 1.92012 -0.00027 -0.00015 -0.00183 -0.00197 1.91815 A4 1.89854 -0.00005 -0.00183 0.00193 0.00009 1.89864 A5 1.90805 0.00022 0.00007 0.00073 0.00078 1.90883 A6 1.96147 -0.00010 0.00137 -0.00113 0.00024 1.96171 A7 1.89854 -0.00005 -0.00183 0.00193 0.00009 1.89864 A8 1.88969 0.00023 -0.00031 0.00090 0.00059 1.89028 A9 1.96147 -0.00010 0.00137 -0.00113 0.00024 1.96171 A10 1.88426 -0.00002 0.00084 -0.00056 0.00028 1.88454 A11 1.90805 0.00022 0.00007 0.00073 0.00078 1.90883 A12 1.92012 -0.00027 -0.00015 -0.00183 -0.00197 1.91815 A13 2.02732 -0.00027 0.00069 -0.00179 -0.00110 2.02622 A14 2.17083 0.00011 -0.00075 0.00080 0.00005 2.17089 A15 2.08503 0.00016 0.00000 0.00099 0.00099 2.08602 A16 2.12612 0.00009 -0.00009 0.00050 0.00040 2.12652 A17 2.12638 0.00006 -0.00053 0.00110 0.00055 2.12693 A18 2.03061 -0.00015 0.00064 -0.00151 -0.00088 2.02974 A19 2.02732 -0.00027 0.00069 -0.00179 -0.00110 2.02622 A20 2.17083 0.00011 -0.00075 0.00080 0.00005 2.17089 A21 2.08503 0.00016 0.00000 0.00099 0.00099 2.08602 A22 2.12612 0.00009 -0.00009 0.00050 0.00040 2.12652 A23 2.12638 0.00006 -0.00053 0.00110 0.00055 2.12693 A24 2.03061 -0.00015 0.00064 -0.00151 -0.00088 2.02974 D1 1.12739 0.00008 -0.00134 -0.02194 -0.02328 1.10412 D2 -3.11235 0.00015 -0.00152 -0.02106 -0.02257 -3.13492 D3 -0.98792 -0.00010 -0.00102 -0.02346 -0.02449 -1.01241 D4 -0.91605 0.00001 -0.00116 -0.02282 -0.02398 -0.94003 D5 1.12739 0.00008 -0.00134 -0.02194 -0.02328 1.10412 D6 -3.03137 -0.00017 -0.00084 -0.02434 -0.02519 -3.05656 D7 -3.03137 -0.00017 -0.00084 -0.02434 -0.02519 -3.05656 D8 -0.98792 -0.00010 -0.00102 -0.02346 -0.02449 -1.01241 D9 1.13650 -0.00034 -0.00052 -0.02586 -0.02640 1.11011 D10 0.89464 0.00015 0.00948 -0.00446 0.00502 0.89966 D11 -2.24708 -0.00011 -0.00098 -0.00544 -0.00642 -2.25350 D12 2.96096 0.00010 0.01045 -0.00579 0.00466 2.96562 D13 -0.18076 -0.00017 -0.00001 -0.00677 -0.00678 -0.18755 D14 -1.21236 0.00012 0.00906 -0.00358 0.00547 -1.20688 D15 1.92910 -0.00015 -0.00140 -0.00457 -0.00597 1.92313 D16 -1.21236 0.00012 0.00906 -0.00358 0.00547 -1.20688 D17 1.92910 -0.00015 -0.00140 -0.00457 -0.00597 1.92313 D18 2.96096 0.00010 0.01045 -0.00579 0.00466 2.96562 D19 -0.18076 -0.00017 -0.00001 -0.00677 -0.00678 -0.18755 D20 0.89464 0.00015 0.00948 -0.00446 0.00502 0.89966 D21 -2.24708 -0.00011 -0.00098 -0.00544 -0.00642 -2.25350 D22 0.01792 -0.00016 0.00407 -0.00602 -0.00196 0.01596 D23 -3.13719 0.00041 0.00974 0.00165 0.01138 -3.12580 D24 -3.12381 -0.00044 -0.00673 -0.00704 -0.01377 -3.13758 D25 0.00427 0.00014 -0.00106 0.00064 -0.00042 0.00385 D26 0.01792 -0.00016 0.00407 -0.00602 -0.00196 0.01596 D27 -3.13719 0.00041 0.00974 0.00165 0.01138 -3.12580 D28 -3.12381 -0.00044 -0.00673 -0.00704 -0.01377 -3.13758 D29 0.00427 0.00014 -0.00106 0.00064 -0.00042 0.00385 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.047455 0.001800 NO RMS Displacement 0.020069 0.001200 NO Predicted change in Energy=-3.082476D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.236127 1.126277 0.961284 2 1 0 -4.281317 1.598892 -0.014464 3 1 0 -4.726383 1.781175 1.673456 4 6 0 -2.740743 0.978419 1.363775 5 1 0 -2.304660 1.967172 1.456679 6 1 0 -2.695350 0.499637 2.336503 7 6 0 -4.955663 -0.200603 0.923518 8 1 0 -4.666878 -0.873076 0.135408 9 6 0 -5.879434 -0.570089 1.785441 10 1 0 -6.198840 0.073331 2.584854 11 1 0 -6.355589 -1.530485 1.728865 12 6 0 -1.951006 0.175302 0.358248 13 1 0 -2.183061 -0.873442 0.303289 14 6 0 -1.031651 0.678774 -0.438048 15 1 0 -0.767779 1.720297 -0.412159 16 1 0 -0.503844 0.072024 -1.149074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085123 0.000000 3 H 1.084634 1.755103 0.000000 4 C 1.555646 2.158217 2.164044 0.000000 5 H 2.164044 2.491398 2.438509 1.084634 0.000000 6 H 2.158217 3.041496 2.491398 1.085123 1.755103 7 C 1.509890 2.138395 2.131295 2.547506 3.465735 8 H 2.205682 2.506341 3.068254 2.940564 3.923371 9 C 2.501470 3.240080 2.621166 3.525203 4.395996 10 H 2.756250 3.572210 2.432181 3.777386 4.474824 11 H 3.484205 4.139421 3.691135 4.415315 5.358891 12 C 2.547506 2.756062 3.465735 1.509890 2.131295 13 H 2.940564 3.258233 3.923371 2.205682 3.068254 14 C 3.525203 3.403876 4.395996 2.501470 2.621166 15 H 3.777386 3.538058 4.474824 2.756250 2.432181 16 H 4.415315 4.229417 5.358891 3.484205 3.691135 6 7 8 9 10 6 H 0.000000 7 C 2.756062 0.000000 8 H 3.258233 1.075516 0.000000 9 C 3.403876 1.316352 2.069952 0.000000 10 H 3.538058 2.092979 3.040128 1.074742 0.000000 11 H 4.229417 2.092120 2.413097 1.073445 1.824695 12 C 2.138395 3.080390 2.919712 4.245590 4.797110 13 H 2.506341 2.919712 2.489484 3.993991 4.714699 14 C 3.240080 4.245590 3.993991 5.477642 6.017004 15 H 3.572210 4.797110 4.714699 6.017004 6.418022 16 H 4.139421 4.918197 4.458022 6.157975 6.809934 11 12 13 14 15 11 H 0.000000 12 C 4.918197 0.000000 13 H 4.458022 1.075516 0.000000 14 C 6.157975 1.316352 2.069952 0.000000 15 H 6.809934 2.092979 3.040128 1.074742 0.000000 16 H 6.715169 2.092120 2.413097 1.073445 1.824695 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.480957 0.611301 0.746963 2 1 0 1.501348 0.242135 0.743527 3 1 0 0.331409 1.173350 1.662477 4 6 0 -0.480957 -0.611301 0.746963 5 1 0 -0.331409 -1.173350 1.662477 6 1 0 -1.501348 -0.242135 0.743527 7 6 0 0.258528 1.518342 -0.439448 8 1 0 0.540939 1.121057 -1.398167 9 6 0 -0.258528 2.726592 -0.364818 10 1 0 -0.550314 3.161472 0.573697 11 1 0 -0.412000 3.332211 -1.237719 12 6 0 -0.258528 -1.518342 -0.439448 13 1 0 -0.540939 -1.121057 -1.398167 14 6 0 0.258528 -2.726592 -0.364818 15 1 0 0.550314 -3.161472 0.573697 16 1 0 0.412000 -3.332211 -1.237719 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9875997 1.6529634 1.5487099 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4291516294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.07D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zg1413\3rd year\TS\Part 1\Gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001067 Ang= -0.12 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691524676 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157090 -0.000114909 0.000088891 2 1 -0.000023474 0.000010553 -0.000093089 3 1 0.000075644 0.000113990 -0.000085367 4 6 -0.000153024 -0.000008455 -0.000149315 5 1 -0.000079345 -0.000001689 0.000140374 6 1 0.000025295 -0.000065781 0.000066037 7 6 0.000139289 0.000041049 0.000207184 8 1 -0.000092844 0.000060411 -0.000206777 9 6 0.000129620 -0.000192824 0.000183867 10 1 -0.000117430 0.000038541 -0.000057538 11 1 -0.000079367 0.000052088 -0.000042650 12 6 -0.000146616 0.000181254 -0.000098298 13 1 0.000094852 -0.000121346 0.000176931 14 6 -0.000123934 0.000020323 -0.000268359 15 1 0.000116674 -0.000015610 0.000068770 16 1 0.000077571 0.000002405 0.000069342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268359 RMS 0.000114992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178962 RMS 0.000077204 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.82D-05 DEPred=-3.08D-05 R= 5.92D-01 TightC=F SS= 1.41D+00 RLast= 8.00D-02 DXNew= 4.0363D+00 2.4002D-01 Trust test= 5.92D-01 RLast= 8.00D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00138 0.00237 0.00327 0.01252 0.01653 Eigenvalues --- 0.02674 0.02681 0.02681 0.04000 0.04059 Eigenvalues --- 0.04487 0.05295 0.05358 0.09112 0.09557 Eigenvalues --- 0.12725 0.13284 0.14771 0.15953 0.15999 Eigenvalues --- 0.16000 0.16000 0.16129 0.20192 0.21991 Eigenvalues --- 0.22000 0.24298 0.28176 0.28519 0.31765 Eigenvalues --- 0.36861 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37251 0.37270 0.38361 Eigenvalues --- 0.53930 0.63389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.58663082D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82459 0.19207 0.02237 0.02106 -0.06010 Iteration 1 RMS(Cart)= 0.01535258 RMS(Int)= 0.00010747 Iteration 2 RMS(Cart)= 0.00016358 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000165 ClnCor: largest displacement from symmetrization is 8.52D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05059 0.00009 -0.00007 0.00019 0.00012 2.05070 R2 2.04966 -0.00002 0.00000 -0.00002 -0.00002 2.04964 R3 2.93975 -0.00018 0.00112 -0.00108 0.00004 2.93979 R4 2.85328 0.00001 -0.00017 -0.00021 -0.00037 2.85290 R5 2.04966 -0.00002 0.00000 -0.00002 -0.00002 2.04964 R6 2.05059 0.00009 -0.00007 0.00019 0.00012 2.05070 R7 2.85328 0.00001 -0.00017 -0.00021 -0.00037 2.85290 R8 2.03243 0.00009 -0.00002 0.00027 0.00025 2.03268 R9 2.48755 0.00013 -0.00033 0.00055 0.00022 2.48777 R10 2.03097 0.00002 -0.00002 0.00007 0.00005 2.03102 R11 2.02852 -0.00001 0.00001 -0.00002 -0.00002 2.02850 R12 2.03243 0.00009 -0.00002 0.00027 0.00025 2.03268 R13 2.48755 0.00013 -0.00033 0.00055 0.00022 2.48777 R14 2.03097 0.00002 -0.00002 0.00007 0.00005 2.03102 R15 2.02852 -0.00001 0.00001 -0.00002 -0.00002 2.02850 A1 1.88454 -0.00002 0.00022 -0.00032 -0.00011 1.88443 A2 1.89028 0.00003 -0.00059 0.00050 -0.00010 1.89019 A3 1.91815 -0.00006 0.00050 -0.00090 -0.00040 1.91775 A4 1.89864 -0.00011 0.00039 -0.00110 -0.00071 1.89792 A5 1.90883 0.00006 0.00002 0.00115 0.00118 1.91001 A6 1.96171 0.00009 -0.00052 0.00063 0.00011 1.96182 A7 1.89864 -0.00011 0.00039 -0.00110 -0.00071 1.89792 A8 1.89028 0.00003 -0.00059 0.00050 -0.00010 1.89019 A9 1.96171 0.00009 -0.00052 0.00063 0.00011 1.96182 A10 1.88454 -0.00002 0.00022 -0.00032 -0.00011 1.88443 A11 1.90883 0.00006 0.00002 0.00115 0.00118 1.91001 A12 1.91815 -0.00006 0.00050 -0.00090 -0.00040 1.91775 A13 2.02622 -0.00012 -0.00017 -0.00075 -0.00092 2.02530 A14 2.17089 0.00014 0.00031 0.00034 0.00066 2.17155 A15 2.08602 -0.00002 -0.00014 0.00042 0.00028 2.08631 A16 2.12652 0.00003 -0.00022 0.00035 0.00014 2.12666 A17 2.12693 0.00001 -0.00004 0.00015 0.00011 2.12704 A18 2.02974 -0.00003 0.00024 -0.00050 -0.00026 2.02948 A19 2.02622 -0.00012 -0.00017 -0.00075 -0.00092 2.02530 A20 2.17089 0.00014 0.00031 0.00034 0.00066 2.17155 A21 2.08602 -0.00002 -0.00014 0.00042 0.00028 2.08631 A22 2.12652 0.00003 -0.00022 0.00035 0.00014 2.12666 A23 2.12693 0.00001 -0.00004 0.00015 0.00011 2.12704 A24 2.02974 -0.00003 0.00024 -0.00050 -0.00026 2.02948 D1 1.10412 0.00005 0.00125 -0.00240 -0.00115 1.10296 D2 -3.13492 -0.00002 0.00140 -0.00311 -0.00172 -3.13664 D3 -1.01241 -0.00002 0.00128 -0.00350 -0.00222 -1.01463 D4 -0.94003 0.00011 0.00110 -0.00168 -0.00058 -0.94062 D5 1.10412 0.00005 0.00125 -0.00240 -0.00115 1.10296 D6 -3.05656 0.00004 0.00113 -0.00279 -0.00165 -3.05821 D7 -3.05656 0.00004 0.00113 -0.00279 -0.00165 -3.05821 D8 -1.01241 -0.00002 0.00128 -0.00350 -0.00222 -1.01463 D9 1.11011 -0.00002 0.00116 -0.00389 -0.00272 1.10739 D10 0.89966 -0.00006 -0.02224 -0.00306 -0.02530 0.87436 D11 -2.25350 0.00003 -0.02067 -0.00226 -0.02293 -2.27644 D12 2.96562 -0.00008 -0.02166 -0.00330 -0.02496 2.94066 D13 -0.18755 0.00001 -0.02009 -0.00250 -0.02259 -0.21014 D14 -1.20688 -0.00011 -0.02149 -0.00348 -0.02497 -1.23186 D15 1.92313 -0.00002 -0.01992 -0.00268 -0.02261 1.90053 D16 -1.20688 -0.00011 -0.02149 -0.00348 -0.02497 -1.23186 D17 1.92313 -0.00002 -0.01992 -0.00268 -0.02261 1.90053 D18 2.96562 -0.00008 -0.02166 -0.00330 -0.02496 2.94066 D19 -0.18755 0.00001 -0.02009 -0.00250 -0.02259 -0.21014 D20 0.89966 -0.00006 -0.02224 -0.00306 -0.02530 0.87436 D21 -2.25350 0.00003 -0.02067 -0.00226 -0.02293 -2.27644 D22 0.01596 0.00007 0.00200 0.00008 0.00208 0.01804 D23 -3.12580 -0.00014 -0.00095 -0.00077 -0.00172 -3.12752 D24 -3.13758 0.00016 0.00362 0.00090 0.00452 -3.13306 D25 0.00385 -0.00004 0.00067 0.00005 0.00072 0.00456 D26 0.01596 0.00007 0.00200 0.00008 0.00208 0.01804 D27 -3.12580 -0.00014 -0.00095 -0.00077 -0.00172 -3.12752 D28 -3.13758 0.00016 0.00362 0.00090 0.00452 -3.13306 D29 0.00385 -0.00004 0.00067 0.00005 0.00072 0.00456 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.053195 0.001800 NO RMS Displacement 0.015387 0.001200 NO Predicted change in Energy=-6.103991D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.234865 1.130618 0.958206 2 1 0 -4.273206 1.604354 -0.017359 3 1 0 -4.726710 1.786569 1.668291 4 6 0 -2.742154 0.978578 1.369057 5 1 0 -2.304486 1.966411 1.464113 6 1 0 -2.703662 0.500262 2.342379 7 6 0 -4.957384 -0.194224 0.914285 8 1 0 -4.681989 -0.855934 0.112216 9 6 0 -5.869823 -0.573433 1.784200 10 1 0 -6.178584 0.060817 2.595076 11 1 0 -6.349428 -1.531697 1.721151 12 6 0 -1.949386 0.172006 0.368991 13 1 0 -2.168284 -0.880463 0.331439 14 6 0 -1.041035 0.675239 -0.440176 15 1 0 -0.787600 1.719637 -0.428833 16 1 0 -0.509730 0.064866 -1.145460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085184 0.000000 3 H 1.084621 1.755074 0.000000 4 C 1.555668 2.158209 2.163528 0.000000 5 H 2.163528 2.490322 2.437458 1.084621 0.000000 6 H 2.158209 3.041522 2.490322 1.085184 1.755074 7 C 1.509692 2.137977 2.131966 2.547455 3.465332 8 H 2.204997 2.497381 3.066952 2.950940 3.930112 9 C 2.501828 3.246160 2.624833 3.516161 4.389178 10 H 2.757147 3.582986 2.438255 3.762241 4.463071 11 H 3.484448 4.143420 3.694170 4.408840 5.353913 12 C 2.547455 2.756996 3.465332 1.509692 2.131966 13 H 2.950940 3.275161 3.930112 2.204997 3.066952 14 C 3.516161 3.389537 4.389178 2.501828 2.624833 15 H 3.762241 3.511702 4.463071 2.757147 2.438255 16 H 4.408840 4.219762 5.353913 3.484448 3.694170 6 7 8 9 10 6 H 0.000000 7 C 2.756996 0.000000 8 H 3.275161 1.075647 0.000000 9 C 3.389537 1.316471 2.070335 0.000000 10 H 3.511702 2.093188 3.040530 1.074768 0.000000 11 H 4.219762 2.092284 2.413645 1.073437 1.824564 12 C 2.137977 3.078883 2.930821 4.234184 4.780578 13 H 2.497381 2.930821 2.523366 3.988254 4.700273 14 C 3.246160 4.234184 3.988254 5.461155 5.998722 15 H 3.582986 4.780578 4.700273 5.998722 6.399876 16 H 4.143420 4.908289 4.453916 6.141736 6.791725 11 12 13 14 15 11 H 0.000000 12 C 4.908289 0.000000 13 H 4.453916 1.075647 0.000000 14 C 6.141736 1.316471 2.070335 0.000000 15 H 6.791725 2.093188 3.040530 1.074768 0.000000 16 H 6.698399 2.092284 2.413645 1.073437 1.824564 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483773 0.609089 0.749384 2 1 0 1.502477 0.235111 0.746833 3 1 0 0.336063 1.171479 1.664973 4 6 0 -0.483773 -0.609089 0.749384 5 1 0 -0.336063 -1.171479 1.664973 6 1 0 -1.502477 -0.235111 0.746833 7 6 0 0.266935 1.516122 -0.437816 8 1 0 0.571006 1.125076 -1.392615 9 6 0 -0.266935 2.717499 -0.368734 10 1 0 -0.576686 3.147545 0.566274 11 1 0 -0.413840 3.323533 -1.242466 12 6 0 -0.266935 -1.516122 -0.437816 13 1 0 -0.571006 -1.125076 -1.392615 14 6 0 0.266935 -2.717499 -0.368734 15 1 0 0.576686 -3.147545 0.566274 16 1 0 0.413840 -3.323533 -1.242466 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8830076 1.6599392 1.5562115 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5022280001 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.07D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zg1413\3rd year\TS\Part 1\Gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000598 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691528812 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161783 0.000051069 0.000109729 2 1 -0.000014447 -0.000000640 0.000009270 3 1 0.000014587 0.000045065 -0.000025974 4 6 -0.000167067 0.000109259 -0.000031199 5 1 -0.000016279 0.000006284 0.000051125 6 1 0.000014214 0.000007694 -0.000005815 7 6 -0.000082649 -0.000103943 0.000006385 8 1 0.000069641 -0.000044639 0.000011533 9 6 0.000035406 0.000013083 -0.000053931 10 1 0.000004818 0.000009305 0.000015807 11 1 0.000001811 0.000005507 -0.000008536 12 6 0.000087859 -0.000054142 -0.000083816 13 1 -0.000067448 -0.000021897 -0.000044123 14 6 -0.000034636 -0.000036451 0.000042485 15 1 -0.000005716 0.000017913 -0.000002476 16 1 -0.000001879 -0.000003467 0.000009536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167067 RMS 0.000055335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202662 RMS 0.000051005 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -4.14D-06 DEPred=-6.10D-06 R= 6.78D-01 TightC=F SS= 1.41D+00 RLast= 8.34D-02 DXNew= 4.0363D+00 2.5030D-01 Trust test= 6.78D-01 RLast= 8.34D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00333 0.01253 0.01684 Eigenvalues --- 0.02667 0.02681 0.02681 0.04000 0.04020 Eigenvalues --- 0.04521 0.05279 0.05359 0.09111 0.09558 Eigenvalues --- 0.12726 0.13135 0.14712 0.15911 0.16000 Eigenvalues --- 0.16000 0.16000 0.16074 0.20131 0.21991 Eigenvalues --- 0.22000 0.24557 0.28519 0.28531 0.31676 Eigenvalues --- 0.36852 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37271 0.38163 Eigenvalues --- 0.53930 0.63787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.49506030D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69112 0.25454 0.03618 0.00015 0.01800 Iteration 1 RMS(Cart)= 0.00771716 RMS(Int)= 0.00002486 Iteration 2 RMS(Cart)= 0.00003955 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 ClnCor: largest displacement from symmetrization is 1.12D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05070 -0.00001 0.00005 0.00000 0.00004 2.05074 R2 2.04964 0.00000 0.00003 -0.00004 -0.00001 2.04963 R3 2.93979 -0.00020 -0.00017 -0.00046 -0.00063 2.93916 R4 2.85290 0.00009 0.00001 0.00031 0.00032 2.85323 R5 2.04964 0.00000 0.00003 -0.00004 -0.00001 2.04963 R6 2.05070 -0.00001 0.00005 0.00000 0.00004 2.05074 R7 2.85290 0.00009 0.00001 0.00031 0.00032 2.85323 R8 2.03268 0.00004 -0.00002 0.00009 0.00007 2.03275 R9 2.48777 -0.00007 -0.00010 -0.00001 -0.00011 2.48766 R10 2.03102 0.00002 0.00000 0.00002 0.00002 2.03103 R11 2.02850 -0.00001 0.00002 -0.00003 -0.00001 2.02849 R12 2.03268 0.00004 -0.00002 0.00009 0.00007 2.03275 R13 2.48777 -0.00007 -0.00010 -0.00001 -0.00011 2.48766 R14 2.03102 0.00002 0.00000 0.00002 0.00002 2.03103 R15 2.02850 -0.00001 0.00002 -0.00003 -0.00001 2.02849 A1 1.88443 -0.00004 -0.00027 -0.00007 -0.00034 1.88409 A2 1.89019 0.00003 0.00013 -0.00015 -0.00001 1.89017 A3 1.91775 0.00004 0.00010 -0.00033 -0.00023 1.91752 A4 1.89792 0.00006 0.00036 0.00017 0.00053 1.89846 A5 1.91001 0.00008 -0.00031 0.00065 0.00034 1.91035 A6 1.96182 -0.00017 -0.00002 -0.00027 -0.00029 1.96153 A7 1.89792 0.00006 0.00036 0.00017 0.00053 1.89846 A8 1.89019 0.00003 0.00013 -0.00015 -0.00001 1.89017 A9 1.96182 -0.00017 -0.00002 -0.00027 -0.00029 1.96153 A10 1.88443 -0.00004 -0.00027 -0.00007 -0.00034 1.88409 A11 1.91001 0.00008 -0.00031 0.00065 0.00034 1.91035 A12 1.91775 0.00004 0.00010 -0.00033 -0.00023 1.91752 A13 2.02530 -0.00001 0.00017 -0.00012 0.00004 2.02534 A14 2.17155 0.00000 0.00005 0.00002 0.00008 2.17162 A15 2.08631 0.00001 -0.00023 0.00010 -0.00013 2.08618 A16 2.12666 0.00000 0.00007 -0.00008 -0.00001 2.12665 A17 2.12704 -0.00001 0.00002 -0.00008 -0.00006 2.12699 A18 2.02948 0.00001 -0.00009 0.00015 0.00006 2.02954 A19 2.02530 -0.00001 0.00017 -0.00012 0.00004 2.02534 A20 2.17155 0.00000 0.00005 0.00002 0.00008 2.17162 A21 2.08631 0.00001 -0.00023 0.00010 -0.00013 2.08618 A22 2.12666 0.00000 0.00007 -0.00008 -0.00001 2.12665 A23 2.12704 -0.00001 0.00002 -0.00008 -0.00006 2.12699 A24 2.02948 0.00001 -0.00009 0.00015 0.00006 2.02954 D1 1.10296 0.00003 0.00425 0.00079 0.00504 1.10800 D2 -3.13664 0.00003 0.00420 0.00072 0.00491 -3.13173 D3 -1.01463 -0.00001 0.00439 0.00003 0.00443 -1.01020 D4 -0.94062 0.00002 0.00430 0.00086 0.00516 -0.93545 D5 1.10296 0.00003 0.00425 0.00079 0.00504 1.10800 D6 -3.05821 -0.00001 0.00445 0.00010 0.00455 -3.05366 D7 -3.05821 -0.00001 0.00445 0.00010 0.00455 -3.05366 D8 -1.01463 -0.00001 0.00439 0.00003 0.00443 -1.01020 D9 1.10739 -0.00005 0.00459 -0.00065 0.00394 1.11133 D10 0.87436 0.00001 0.01014 -0.00022 0.00992 0.88428 D11 -2.27644 -0.00001 0.01013 -0.00083 0.00930 -2.26714 D12 2.94066 0.00003 0.00968 -0.00012 0.00957 2.95023 D13 -0.21014 0.00001 0.00967 -0.00072 0.00895 -0.20119 D14 -1.23186 0.00005 0.00992 0.00037 0.01029 -1.22157 D15 1.90053 0.00003 0.00990 -0.00023 0.00967 1.91020 D16 -1.23186 0.00005 0.00992 0.00037 0.01029 -1.22157 D17 1.90053 0.00003 0.00990 -0.00023 0.00967 1.91020 D18 2.94066 0.00003 0.00968 -0.00012 0.00957 2.95023 D19 -0.21014 0.00001 0.00967 -0.00072 0.00895 -0.20119 D20 0.87436 0.00001 0.01014 -0.00022 0.00992 0.88428 D21 -2.27644 -0.00001 0.01013 -0.00083 0.00930 -2.26714 D22 0.01804 0.00000 -0.00092 0.00095 0.00004 0.01808 D23 -3.12752 0.00001 -0.00026 0.00006 -0.00020 -3.12773 D24 -3.13306 -0.00002 -0.00093 0.00033 -0.00060 -3.13365 D25 0.00456 -0.00002 -0.00027 -0.00057 -0.00084 0.00372 D26 0.01804 0.00000 -0.00092 0.00095 0.00004 0.01808 D27 -3.12752 0.00001 -0.00026 0.00006 -0.00020 -3.12773 D28 -3.13306 -0.00002 -0.00093 0.00033 -0.00060 -3.13365 D29 0.00456 -0.00002 -0.00027 -0.00057 -0.00084 0.00372 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.026856 0.001800 NO RMS Displacement 0.007707 0.001200 NO Predicted change in Energy=-1.528098D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.235154 1.128100 0.958959 2 1 0 -4.275929 1.599464 -0.017682 3 1 0 -4.726060 1.785627 1.668229 4 6 0 -2.741752 0.977647 1.366614 5 1 0 -2.305084 1.965751 1.463390 6 1 0 -2.700676 0.497161 2.338788 7 6 0 -4.956812 -0.197544 0.919397 8 1 0 -4.675741 -0.864725 0.123807 9 6 0 -5.874389 -0.571515 1.786080 10 1 0 -6.188547 0.067919 2.590800 11 1 0 -6.353172 -1.530388 1.726232 12 6 0 -1.949914 0.173980 0.363220 13 1 0 -2.174356 -0.877022 0.317227 14 6 0 -1.036628 0.678138 -0.439696 15 1 0 -0.777921 1.721135 -0.420345 16 1 0 -0.506194 0.069876 -1.147446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085207 0.000000 3 H 1.084617 1.754870 0.000000 4 C 1.555335 2.157923 2.163627 0.000000 5 H 2.163627 2.492383 2.436294 1.084617 0.000000 6 H 2.157923 3.041290 2.492383 1.085207 1.754870 7 C 1.509864 2.137980 2.132361 2.547070 3.465175 8 H 2.205209 2.500420 3.067921 2.946051 3.927607 9 C 2.501981 3.243729 2.624627 3.519839 4.391103 10 H 2.757287 3.578814 2.437319 3.769168 4.467002 11 H 3.484576 4.141515 3.694160 4.411567 5.355287 12 C 2.547070 2.754530 3.465175 1.509864 2.132361 13 H 2.946051 3.265235 3.927607 2.205209 3.067921 14 C 3.519839 3.394114 4.391103 2.501981 2.624627 15 H 3.769168 3.523209 4.467002 2.757287 2.437319 16 H 4.411567 4.222193 5.355287 3.484576 3.694160 6 7 8 9 10 6 H 0.000000 7 C 2.754530 0.000000 8 H 3.265235 1.075684 0.000000 9 C 3.394114 1.316412 2.070237 0.000000 10 H 3.523209 2.093139 3.040471 1.074777 0.000000 11 H 4.222193 2.092194 2.413431 1.073431 1.824601 12 C 2.137980 3.080389 2.926834 4.240495 4.789506 13 H 2.500420 2.926834 2.508881 3.992631 4.709116 14 C 3.243729 4.240495 3.992631 5.469885 6.008206 15 H 3.578814 4.789506 4.709116 6.008206 6.408977 16 H 4.141515 4.914402 4.458103 6.150973 6.801736 11 12 13 14 15 11 H 0.000000 12 C 4.914402 0.000000 13 H 4.458103 1.075684 0.000000 14 C 6.150973 1.316412 2.070237 0.000000 15 H 6.801736 2.093139 3.040471 1.074777 0.000000 16 H 6.708652 2.092194 2.413431 1.073431 1.824601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482956 0.609525 0.747460 2 1 0 1.502106 0.236724 0.742379 3 1 0 0.336848 1.170648 1.664078 4 6 0 -0.482956 -0.609525 0.747460 5 1 0 -0.336848 -1.170648 1.664078 6 1 0 -1.502106 -0.236724 0.742379 7 6 0 0.262877 1.517595 -0.438568 8 1 0 0.556758 1.124118 -1.395598 9 6 0 -0.262877 2.722280 -0.366054 10 1 0 -0.562883 3.154665 0.571062 11 1 0 -0.412311 3.328889 -1.238950 12 6 0 -0.262877 -1.517595 -0.438568 13 1 0 -0.556758 -1.124118 -1.395598 14 6 0 0.262877 -2.722280 -0.366054 15 1 0 0.562883 -3.154665 0.571062 16 1 0 0.412311 -3.328889 -1.238950 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9403580 1.6560784 1.5524579 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4644066677 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.08D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zg1413\3rd year\TS\Part 1\Gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000382 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691530318 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037352 0.000001072 -0.000039629 2 1 -0.000012374 0.000011656 -0.000008858 3 1 -0.000006771 -0.000012633 0.000002732 4 6 -0.000036312 -0.000032611 0.000024181 5 1 0.000007359 -0.000005210 -0.000011472 6 1 0.000011964 0.000000794 0.000014956 7 6 0.000025330 -0.000017534 0.000041686 8 1 -0.000001048 0.000018145 -0.000011290 9 6 -0.000029730 0.000017678 -0.000016499 10 1 0.000007556 -0.000005877 0.000008738 11 1 0.000002943 -0.000002317 0.000003883 12 6 -0.000025439 0.000020837 -0.000040069 13 1 0.000000377 0.000002241 0.000021275 14 6 0.000029169 -0.000000633 0.000024848 15 1 -0.000007458 0.000002902 -0.000010195 16 1 -0.000002916 0.000001492 -0.000004287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041686 RMS 0.000018661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017611 RMS 0.000008469 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.51D-06 DEPred=-1.53D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 4.0363D+00 1.0872D-01 Trust test= 9.85D-01 RLast= 3.62D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00186 0.00237 0.00332 0.01253 0.01790 Eigenvalues --- 0.02670 0.02681 0.02681 0.04000 0.04195 Eigenvalues --- 0.04598 0.05283 0.05359 0.09110 0.09558 Eigenvalues --- 0.12725 0.13191 0.14688 0.15815 0.16000 Eigenvalues --- 0.16000 0.16000 0.16051 0.20076 0.21990 Eigenvalues --- 0.22000 0.24524 0.28289 0.28519 0.30594 Eigenvalues --- 0.36814 0.37175 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37268 0.38087 Eigenvalues --- 0.53930 0.63819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.86425916D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80498 0.13666 0.04676 0.00939 0.00221 Iteration 1 RMS(Cart)= 0.00041329 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.07D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05074 0.00001 -0.00001 0.00004 0.00003 2.05077 R2 2.04963 0.00000 0.00000 -0.00001 0.00000 2.04963 R3 2.93916 -0.00002 0.00012 -0.00019 -0.00006 2.93910 R4 2.85323 -0.00001 -0.00004 0.00001 -0.00003 2.85320 R5 2.04963 0.00000 0.00000 -0.00001 0.00000 2.04963 R6 2.05074 0.00001 -0.00001 0.00004 0.00003 2.05077 R7 2.85323 -0.00001 -0.00004 0.00001 -0.00003 2.85320 R8 2.03275 0.00000 -0.00002 0.00002 -0.00001 2.03274 R9 2.48766 0.00001 0.00001 0.00000 0.00001 2.48767 R10 2.03103 0.00000 0.00000 0.00001 0.00000 2.03104 R11 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R12 2.03275 0.00000 -0.00002 0.00002 -0.00001 2.03274 R13 2.48766 0.00001 0.00001 0.00000 0.00001 2.48767 R14 2.03103 0.00000 0.00000 0.00001 0.00000 2.03104 R15 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 A1 1.88409 0.00000 0.00005 -0.00007 -0.00001 1.88407 A2 1.89017 0.00001 0.00001 0.00015 0.00015 1.89033 A3 1.91752 0.00000 0.00008 -0.00003 0.00005 1.91757 A4 1.89846 0.00000 -0.00005 0.00001 -0.00004 1.89842 A5 1.91035 -0.00001 -0.00013 -0.00001 -0.00015 1.91020 A6 1.96153 0.00000 0.00005 -0.00006 -0.00001 1.96152 A7 1.89846 0.00000 -0.00005 0.00001 -0.00004 1.89842 A8 1.89017 0.00001 0.00001 0.00015 0.00015 1.89033 A9 1.96153 0.00000 0.00005 -0.00006 -0.00001 1.96152 A10 1.88409 0.00000 0.00005 -0.00007 -0.00001 1.88407 A11 1.91035 -0.00001 -0.00013 -0.00001 -0.00015 1.91020 A12 1.91752 0.00000 0.00008 -0.00003 0.00005 1.91757 A13 2.02534 -0.00002 0.00004 -0.00014 -0.00009 2.02525 A14 2.17162 0.00000 -0.00003 0.00005 0.00002 2.17164 A15 2.08618 0.00001 -0.00001 0.00009 0.00008 2.08626 A16 2.12665 0.00000 0.00000 0.00002 0.00001 2.12666 A17 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A18 2.02954 0.00000 0.00000 -0.00001 -0.00002 2.02953 A19 2.02534 -0.00002 0.00004 -0.00014 -0.00009 2.02525 A20 2.17162 0.00000 -0.00003 0.00005 0.00002 2.17164 A21 2.08618 0.00001 -0.00001 0.00009 0.00008 2.08626 A22 2.12665 0.00000 0.00000 0.00002 0.00001 2.12666 A23 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A24 2.02954 0.00000 0.00000 -0.00001 -0.00002 2.02953 D1 1.10800 -0.00001 -0.00047 -0.00005 -0.00052 1.10748 D2 -3.13173 0.00000 -0.00044 -0.00003 -0.00047 -3.13220 D3 -1.01020 0.00001 -0.00030 0.00000 -0.00030 -1.01050 D4 -0.93545 -0.00001 -0.00051 -0.00006 -0.00057 -0.93602 D5 1.10800 -0.00001 -0.00047 -0.00005 -0.00052 1.10748 D6 -3.05366 0.00000 -0.00034 -0.00001 -0.00035 -3.05400 D7 -3.05366 0.00000 -0.00034 -0.00001 -0.00035 -3.05400 D8 -1.01020 0.00001 -0.00030 0.00000 -0.00030 -1.01050 D9 1.11133 0.00001 -0.00016 0.00003 -0.00013 1.11120 D10 0.88428 0.00000 -0.00051 0.00002 -0.00049 0.88379 D11 -2.26714 0.00001 -0.00043 0.00050 0.00007 -2.26707 D12 2.95023 -0.00001 -0.00047 -0.00009 -0.00056 2.94967 D13 -0.20119 0.00000 -0.00040 0.00040 0.00000 -0.20119 D14 -1.22157 -0.00001 -0.00060 -0.00012 -0.00072 -1.22229 D15 1.91020 0.00000 -0.00053 0.00037 -0.00016 1.91004 D16 -1.22157 -0.00001 -0.00060 -0.00012 -0.00072 -1.22229 D17 1.91020 0.00000 -0.00053 0.00037 -0.00016 1.91004 D18 2.95023 -0.00001 -0.00047 -0.00009 -0.00056 2.94967 D19 -0.20119 0.00000 -0.00040 0.00040 0.00000 -0.20119 D20 0.88428 0.00000 -0.00051 0.00002 -0.00049 0.88379 D21 -2.26714 0.00001 -0.00043 0.00050 0.00007 -2.26707 D22 0.01808 -0.00002 -0.00010 -0.00057 -0.00067 0.01741 D23 -3.12773 0.00000 0.00005 -0.00015 -0.00011 -3.12783 D24 -3.13365 -0.00001 -0.00002 -0.00007 -0.00009 -3.13374 D25 0.00372 0.00001 0.00012 0.00035 0.00047 0.00420 D26 0.01808 -0.00002 -0.00010 -0.00057 -0.00067 0.01741 D27 -3.12773 0.00000 0.00005 -0.00015 -0.00011 -3.12783 D28 -3.13365 -0.00001 -0.00002 -0.00007 -0.00009 -3.13374 D29 0.00372 0.00001 0.00012 0.00035 0.00047 0.00420 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001473 0.001800 YES RMS Displacement 0.000413 0.001200 YES Predicted change in Energy=-4.921111D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0852 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0846 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5553 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5099 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0846 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0852 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5099 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0757 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3164 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0748 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0734 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0757 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.9502 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2989 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.8658 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7737 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.4551 -DE/DX = 0.0 ! ! A6 A(4,1,7) 112.3874 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.7737 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.2989 -DE/DX = 0.0 ! ! A9 A(1,4,12) 112.3874 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.9502 -DE/DX = 0.0 ! ! A11 A(5,4,12) 109.4551 -DE/DX = 0.0 ! ! A12 A(6,4,12) 109.8658 -DE/DX = 0.0 ! ! A13 A(1,7,8) 116.0435 -DE/DX = 0.0 ! ! A14 A(1,7,9) 124.4248 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.5293 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.8481 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.8674 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.2841 -DE/DX = 0.0 ! ! A19 A(4,12,13) 116.0435 -DE/DX = 0.0 ! ! A20 A(4,12,14) 124.4248 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5293 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8481 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8674 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2841 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 63.4838 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.4349 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -57.8803 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -53.5975 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 63.4838 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) -174.9616 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -174.9616 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -57.8803 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) 63.6743 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 50.6654 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -129.8974 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 169.0355 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -11.5273 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -69.9908 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 109.4464 -DE/DX = 0.0 ! ! D16 D(1,4,12,13) -69.9908 -DE/DX = 0.0 ! ! D17 D(1,4,12,14) 109.4464 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) 169.0355 -DE/DX = 0.0 ! ! D19 D(5,4,12,14) -11.5273 -DE/DX = 0.0 ! ! D20 D(6,4,12,13) 50.6654 -DE/DX = 0.0 ! ! D21 D(6,4,12,14) -129.8974 -DE/DX = 0.0 ! ! D22 D(1,7,9,10) 1.036 -DE/DX = 0.0 ! ! D23 D(1,7,9,11) -179.2055 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -179.5451 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 0.2134 -DE/DX = 0.0 ! ! D26 D(4,12,14,15) 1.036 -DE/DX = 0.0 ! ! D27 D(4,12,14,16) -179.2055 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.5451 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2134 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.235154 1.128100 0.958959 2 1 0 -4.275929 1.599464 -0.017682 3 1 0 -4.726060 1.785627 1.668229 4 6 0 -2.741752 0.977647 1.366614 5 1 0 -2.305084 1.965751 1.463390 6 1 0 -2.700676 0.497161 2.338788 7 6 0 -4.956812 -0.197544 0.919397 8 1 0 -4.675741 -0.864725 0.123807 9 6 0 -5.874389 -0.571515 1.786080 10 1 0 -6.188547 0.067919 2.590800 11 1 0 -6.353172 -1.530388 1.726232 12 6 0 -1.949914 0.173980 0.363220 13 1 0 -2.174356 -0.877022 0.317227 14 6 0 -1.036628 0.678138 -0.439696 15 1 0 -0.777921 1.721135 -0.420345 16 1 0 -0.506194 0.069876 -1.147446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085207 0.000000 3 H 1.084617 1.754870 0.000000 4 C 1.555335 2.157923 2.163627 0.000000 5 H 2.163627 2.492383 2.436294 1.084617 0.000000 6 H 2.157923 3.041290 2.492383 1.085207 1.754870 7 C 1.509864 2.137980 2.132361 2.547070 3.465175 8 H 2.205209 2.500420 3.067921 2.946051 3.927607 9 C 2.501981 3.243729 2.624627 3.519839 4.391103 10 H 2.757287 3.578814 2.437319 3.769168 4.467002 11 H 3.484576 4.141515 3.694160 4.411567 5.355287 12 C 2.547070 2.754530 3.465175 1.509864 2.132361 13 H 2.946051 3.265235 3.927607 2.205209 3.067921 14 C 3.519839 3.394114 4.391103 2.501981 2.624627 15 H 3.769168 3.523209 4.467002 2.757287 2.437319 16 H 4.411567 4.222193 5.355287 3.484576 3.694160 6 7 8 9 10 6 H 0.000000 7 C 2.754530 0.000000 8 H 3.265235 1.075684 0.000000 9 C 3.394114 1.316412 2.070237 0.000000 10 H 3.523209 2.093139 3.040471 1.074777 0.000000 11 H 4.222193 2.092194 2.413431 1.073431 1.824601 12 C 2.137980 3.080389 2.926834 4.240495 4.789506 13 H 2.500420 2.926834 2.508881 3.992631 4.709116 14 C 3.243729 4.240495 3.992631 5.469885 6.008206 15 H 3.578814 4.789506 4.709116 6.008206 6.408977 16 H 4.141515 4.914402 4.458103 6.150973 6.801736 11 12 13 14 15 11 H 0.000000 12 C 4.914402 0.000000 13 H 4.458103 1.075684 0.000000 14 C 6.150973 1.316412 2.070237 0.000000 15 H 6.801736 2.093139 3.040471 1.074777 0.000000 16 H 6.708652 2.092194 2.413431 1.073431 1.824601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482956 0.609525 0.747460 2 1 0 1.502106 0.236724 0.742379 3 1 0 0.336848 1.170648 1.664078 4 6 0 -0.482956 -0.609525 0.747460 5 1 0 -0.336848 -1.170648 1.664078 6 1 0 -1.502106 -0.236724 0.742379 7 6 0 0.262877 1.517595 -0.438568 8 1 0 0.556758 1.124118 -1.395598 9 6 0 -0.262877 2.722280 -0.366054 10 1 0 -0.562883 3.154665 0.571062 11 1 0 -0.412311 3.328889 -1.238950 12 6 0 -0.262877 -1.517595 -0.438568 13 1 0 -0.556758 -1.124118 -1.395598 14 6 0 0.262877 -2.722280 -0.366054 15 1 0 0.562883 -3.154665 0.571062 16 1 0 0.412311 -3.328889 -1.238950 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9403580 1.6560784 1.5524579 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17195 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77538 -0.73718 -0.65877 -0.64045 -0.61206 Alpha occ. eigenvalues -- -0.56500 -0.55840 -0.53457 -0.50905 -0.47432 Alpha occ. eigenvalues -- -0.45907 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18511 0.18931 0.28320 0.29466 0.31106 Alpha virt. eigenvalues -- 0.32009 0.33530 0.34621 0.36218 0.37549 Alpha virt. eigenvalues -- 0.38048 0.39779 0.45081 0.49786 0.52817 Alpha virt. eigenvalues -- 0.58394 0.61658 0.85078 0.89126 0.94312 Alpha virt. eigenvalues -- 0.94645 0.98749 1.01037 1.02241 1.03403 Alpha virt. eigenvalues -- 1.09216 1.09388 1.11378 1.11962 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20937 1.28288 1.30804 1.33161 Alpha virt. eigenvalues -- 1.34872 1.37776 1.39438 1.41418 1.43200 Alpha virt. eigenvalues -- 1.43667 1.45672 1.63143 1.64854 1.67816 Alpha virt. eigenvalues -- 1.72746 1.76911 1.99122 2.09029 2.35745 Alpha virt. eigenvalues -- 2.49753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452898 0.382209 0.391622 0.249710 -0.039380 -0.048045 2 H 0.382209 0.503058 -0.022052 -0.048045 -0.000589 0.003404 3 H 0.391622 -0.022052 0.496368 -0.039380 -0.002240 -0.000589 4 C 0.249710 -0.048045 -0.039380 5.452898 0.391622 0.382209 5 H -0.039380 -0.000589 -0.002240 0.391622 0.496368 -0.022052 6 H -0.048045 0.003404 -0.000589 0.382209 -0.022052 0.503058 7 C 0.269589 -0.046037 -0.050720 -0.089710 0.003775 -0.000136 8 H -0.038307 -0.000701 0.002158 -0.000602 -0.000032 0.000242 9 C -0.081029 0.001476 0.001131 0.000612 -0.000035 0.001360 10 H -0.001877 0.000056 0.002309 0.000052 -0.000002 0.000085 11 H 0.002588 -0.000060 0.000060 -0.000067 0.000001 -0.000012 12 C -0.089710 -0.000136 0.003775 0.269589 -0.050720 -0.046037 13 H -0.000602 0.000242 -0.000032 -0.038307 0.002158 -0.000701 14 C 0.000612 0.001360 -0.000035 -0.081029 0.001131 0.001476 15 H 0.000052 0.000085 -0.000002 -0.001877 0.002309 0.000056 16 H -0.000067 -0.000012 0.000001 0.002588 0.000060 -0.000060 7 8 9 10 11 12 1 C 0.269589 -0.038307 -0.081029 -0.001877 0.002588 -0.089710 2 H -0.046037 -0.000701 0.001476 0.000056 -0.000060 -0.000136 3 H -0.050720 0.002158 0.001131 0.002309 0.000060 0.003775 4 C -0.089710 -0.000602 0.000612 0.000052 -0.000067 0.269589 5 H 0.003775 -0.000032 -0.000035 -0.000002 0.000001 -0.050720 6 H -0.000136 0.000242 0.001360 0.000085 -0.000012 -0.046037 7 C 5.292893 0.398319 0.541304 -0.054866 -0.051311 0.000248 8 H 0.398319 0.454064 -0.041790 0.002280 -0.001997 0.001725 9 C 0.541304 -0.041790 5.196566 0.399740 0.396487 0.000114 10 H -0.054866 0.002280 0.399740 0.469885 -0.021691 0.000000 11 H -0.051311 -0.001997 0.396487 -0.021691 0.466163 0.000002 12 C 0.000248 0.001725 0.000114 0.000000 0.000002 5.292893 13 H 0.001725 0.000279 0.000110 0.000000 -0.000002 0.398319 14 C 0.000114 0.000110 0.000000 0.000000 0.000000 0.541304 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054866 16 H 0.000002 -0.000002 0.000000 0.000000 0.000000 -0.051311 13 14 15 16 1 C -0.000602 0.000612 0.000052 -0.000067 2 H 0.000242 0.001360 0.000085 -0.000012 3 H -0.000032 -0.000035 -0.000002 0.000001 4 C -0.038307 -0.081029 -0.001877 0.002588 5 H 0.002158 0.001131 0.002309 0.000060 6 H -0.000701 0.001476 0.000056 -0.000060 7 C 0.001725 0.000114 0.000000 0.000002 8 H 0.000279 0.000110 0.000000 -0.000002 9 C 0.000110 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H -0.000002 0.000000 0.000000 0.000000 12 C 0.398319 0.541304 -0.054866 -0.051311 13 H 0.454064 -0.041790 0.002280 -0.001997 14 C -0.041790 5.196566 0.399740 0.396487 15 H 0.002280 0.399740 0.469885 -0.021691 16 H -0.001997 0.396487 -0.021691 0.466163 Mulliken charges: 1 1 C -0.450262 2 H 0.225743 3 H 0.217626 4 C -0.450262 5 H 0.217626 6 H 0.225743 7 C -0.215188 8 H 0.224255 9 C -0.416044 10 H 0.204029 11 H 0.209840 12 C -0.215188 13 H 0.224255 14 C -0.416044 15 H 0.204029 16 H 0.209840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006892 4 C -0.006892 7 C 0.009067 9 C -0.002175 12 C 0.009067 14 C -0.002175 Electronic spatial extent (au): = 815.9358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1281 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.4216 YY= -38.9438 ZZ= -36.5637 XY= -2.2391 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4452 YY= 0.0325 ZZ= 2.4127 XY= -2.2391 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6791 XYY= 0.0000 XXY= 0.0000 XXZ= 1.3297 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5174 XYZ= -0.6979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.6412 YYYY= -857.5316 ZZZZ= -147.2624 XXXY= 8.5540 XXXZ= 0.0000 YYYX= -27.5242 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -178.7919 XXZZ= -42.6691 YYZZ= -156.4206 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8074 N-N= 2.164644066677D+02 E-N=-9.711157291418D+02 KE= 2.312814771697D+02 Symmetry A KE= 1.167039137683D+02 Symmetry B KE= 1.145775634014D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RHF|3-21G|C6H10|ZG1413|18-Jan-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-4.2351535591,1.1280998704,0.9589594399|H,-4.275929 3382,1.5994643683,-0.0176816798|H,-4.7260598327,1.7856268488,1.6682293 217|C,-2.741751928,0.9776472018,1.3666144636|H,-2.3050836265,1.9657512 748,1.463390479|H,-2.700675521,0.4971613726,2.3387878677|C,-4.95681168 12,-0.1975442052,0.919397124|H,-4.6757405347,-0.8647251996,0.123806906 9|C,-5.8743891411,-0.5715145913,1.7860798086|H,-6.1885466523,0.0679192 484,2.5908001137|H,-6.3531716315,-1.530388446,1.7262316628|C,-1.949914 3424,0.1739803957,0.3632198552|H,-2.1743562852,-0.877021874,0.31722740 44|C,-1.0366277029,0.6781383056,-0.4396957296|H,-0.7779210242,1.721134 839,-0.4203454763|H,-0.506194325,0.0698756874,-1.1474460824||Version=E M64W-G09RevD.01|State=1-A|HF=-231.6915303|RMSD=6.993e-009|RMSF=1.866e- 005|Dipole=-0.0014908,0.0452331,0.0221556|Quadrupole=-1.4042641,1.4124 627,-0.0081985,0.7208889,-1.6869674,0.8270314|PG=C02 [X(C6H10)]||@ DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 11:18:09 2016.