Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4552. 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\APP_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 -2.72344 2.08418 1.16734 H -2.85436 1.46304 0.30598 H -3.26716 2.99624 1.03534 C -1.2273 2.40026 1.34969 H -1.09638 3.02141 2.21105 H -0.68358 1.48821 1.4817 C -3.24862 1.34941 2.4147 H -2.59142 0.72692 2.98523 C -0.70212 3.13504 0.10233 H -1.35932 3.75752 -0.4682 C -4.54314 1.49121 2.78977 H -5.20033 2.11369 2.21924 H -4.90803 0.98068 3.65644 C 0.5924 2.99323 -0.27274 H 0.95729 3.50376 -1.13941 H 1.24959 2.37075 0.2978 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(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 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(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,11) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,11) 120.0 estimate D2E/DX2 ! ! A16 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,9,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(7,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,9) -60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,7,11) -90.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -150.0 estimate D2E/DX2 ! ! D13 D(3,1,7,11) 30.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,7,11) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,9,10) 30.0 estimate D2E/DX2 ! ! D17 D(1,4,9,14) -150.0 estimate D2E/DX2 ! ! D18 D(5,4,9,10) -90.0 estimate D2E/DX2 ! ! D19 D(5,4,9,14) 90.0 estimate D2E/DX2 ! ! D20 D(6,4,9,10) 150.0 estimate D2E/DX2 ! ! D21 D(6,4,9,14) -30.0 estimate D2E/DX2 ! ! D22 D(1,7,11,12) 0.0 estimate D2E/DX2 ! ! D23 D(1,7,11,13) 180.0 estimate D2E/DX2 ! ! D24 D(8,7,11,12) 180.0 estimate D2E/DX2 ! ! D25 D(8,7,11,13) 0.0 estimate D2E/DX2 ! ! D26 D(4,9,14,15) 179.9999 estimate D2E/DX2 ! ! D27 D(4,9,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(10,9,14,15) -0.0001 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.723442 2.084181 1.167342 2 1 0 -2.854358 1.463035 0.305983 3 1 0 -3.267160 2.996237 1.035335 4 6 0 -1.227300 2.400262 1.349689 5 1 0 -1.096385 3.021408 2.211048 6 1 0 -0.683582 1.488207 1.481696 7 6 0 -3.248618 1.349407 2.414699 8 1 0 -2.591422 0.726923 2.985231 9 6 0 -0.702125 3.135036 0.102333 10 1 0 -1.359320 3.757520 -0.468200 11 6 0 -4.543138 1.491209 2.789769 12 1 0 -5.200333 2.113694 2.219236 13 1 0 -4.908032 0.980684 3.656438 14 6 0 0.592395 2.993234 -0.272738 15 1 0 0.957289 3.503757 -1.139409 16 1 0 1.249591 2.370750 0.297795 --------------------------------------------------------------------- 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 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 2.732978 8 H 2.272510 2.790944 3.067328 2.708485 2.845902 9 C 2.514809 2.732978 2.732978 1.540000 2.148263 10 H 2.708485 2.845902 2.545589 2.272510 2.790944 11 C 2.509019 3.003658 2.640315 3.727598 3.815302 12 H 2.691159 3.096368 2.432624 4.077159 4.203142 13 H 3.490808 3.959267 3.691219 4.569911 4.558768 14 C 3.727598 3.815302 4.075197 2.509019 3.003658 15 H 4.569910 4.558767 4.778395 3.490808 3.959267 16 H 4.077159 4.203142 4.619116 2.691159 3.096368 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 2.545589 1.070000 0.000000 9 C 2.148263 3.875582 4.204707 0.000000 10 H 3.067328 4.204707 4.756972 1.070000 0.000000 11 C 4.075197 1.355200 2.105120 4.967682 5.087949 12 H 4.619116 2.105120 3.052261 5.075263 4.967682 13 H 4.778395 2.105120 2.425200 5.912915 6.108750 14 C 2.640315 4.967682 5.087949 1.355200 2.105120 15 H 3.691218 5.912914 6.108749 2.105120 2.425200 16 H 2.432624 5.075264 4.967682 2.105120 3.052261 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 6.165121 6.367042 7.052906 0.000000 15 H 7.052906 7.150460 7.985490 1.070000 0.000000 16 H 6.367042 6.734948 7.150461 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604112 -0.413094 -0.239379 2 1 0 0.453883 -0.707971 -1.256915 3 1 0 0.705598 -1.284486 0.373219 4 6 0 -0.604112 0.413094 0.239379 5 1 0 -0.453883 0.707971 1.256915 6 1 0 -0.705598 1.284486 -0.373219 7 6 0 1.882488 0.439273 -0.135328 8 1 0 1.827576 1.501943 -0.247648 9 6 0 -1.882488 -0.439272 0.135328 10 1 0 -1.827576 -1.501943 0.247649 11 6 0 3.077006 -0.156562 0.098496 12 1 0 3.131918 -1.219232 0.210817 13 1 0 3.965228 0.435667 0.170791 14 6 0 -3.077006 0.156562 -0.098496 15 1 0 -3.965228 -0.435667 -0.170794 16 1 0 -3.131918 1.219232 -0.210817 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753036 1.3077883 1.2564107 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458803821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722014. 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) = -231.680294539 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17775 -11.17767 -11.16606 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451121 0.382889 0.392744 0.235494 -0.046820 -0.044334 2 H 0.382889 0.492632 -0.022753 -0.046820 0.003303 -0.001510 3 H 0.392744 -0.022753 0.490198 -0.044334 -0.001510 0.003005 4 C 0.235494 -0.046820 -0.044334 5.451121 0.382889 0.392744 5 H -0.046820 0.003303 -0.001510 0.382889 0.492632 -0.022753 6 H -0.044334 -0.001510 0.003005 0.392744 -0.022753 0.490198 7 C 0.277539 -0.045504 -0.045351 -0.079870 0.000297 -0.001007 8 H -0.032422 0.001060 0.001724 -0.002282 0.000477 0.001669 9 C -0.079870 0.000297 -0.001007 0.277539 -0.045504 -0.045351 10 H -0.002282 0.000477 0.001669 -0.032422 0.001060 0.001724 11 C -0.085311 -0.001327 -0.000133 0.002974 0.000133 0.000064 12 H -0.001583 0.000271 0.001584 0.000020 0.000007 0.000001 13 H 0.002666 -0.000059 0.000062 -0.000074 -0.000003 0.000001 14 C 0.002974 0.000133 0.000064 -0.085311 -0.001327 -0.000133 15 H -0.000074 -0.000003 0.000001 0.002666 -0.000059 0.000062 16 H 0.000020 0.000007 0.000001 -0.001583 0.000271 0.001584 7 8 9 10 11 12 1 C 0.277539 -0.032422 -0.079870 -0.002282 -0.085311 -0.001583 2 H -0.045504 0.001060 0.000297 0.000477 -0.001327 0.000271 3 H -0.045351 0.001724 -0.001007 0.001669 -0.000133 0.001584 4 C -0.079870 -0.002282 0.277539 -0.032422 0.002974 0.000020 5 H 0.000297 0.000477 -0.045504 0.001060 0.000133 0.000007 6 H -0.001007 0.001669 -0.045351 0.001724 0.000064 0.000001 7 C 5.278820 0.398196 0.004563 0.000020 0.540405 -0.054113 8 H 0.398196 0.446657 0.000020 0.000001 -0.038773 0.001977 9 C 0.004563 0.000020 5.278820 0.398196 -0.000074 0.000000 10 H 0.000020 0.000001 0.398196 0.446657 0.000000 0.000000 11 C 0.540405 -0.038773 -0.000074 0.000000 5.213514 0.400332 12 H -0.054113 0.001977 0.000000 0.000000 0.400332 0.463262 13 H -0.051049 -0.001300 0.000000 0.000000 0.393662 -0.018968 14 C -0.000074 0.000000 0.540405 -0.038773 0.000000 0.000000 15 H 0.000000 0.000000 -0.051049 -0.001300 0.000000 0.000000 16 H 0.000000 0.000000 -0.054113 0.001977 0.000000 0.000000 13 14 15 16 1 C 0.002666 0.002974 -0.000074 0.000020 2 H -0.000059 0.000133 -0.000003 0.000007 3 H 0.000062 0.000064 0.000001 0.000001 4 C -0.000074 -0.085311 0.002666 -0.001583 5 H -0.000003 -0.001327 -0.000059 0.000271 6 H 0.000001 -0.000133 0.000062 0.001584 7 C -0.051049 -0.000074 0.000000 0.000000 8 H -0.001300 0.000000 0.000000 0.000000 9 C 0.000000 0.540405 -0.051049 -0.054113 10 H 0.000000 -0.038773 -0.001300 0.001977 11 C 0.393662 0.000000 0.000000 0.000000 12 H -0.018968 0.000000 0.000000 0.000000 13 H 0.465117 0.000000 0.000000 0.000000 14 C 0.000000 5.213514 0.393662 0.400332 15 H 0.000000 0.393662 0.465117 -0.018968 16 H 0.000000 0.400332 -0.018968 0.463262 Mulliken charges: 1 1 C -0.452752 2 H 0.236906 3 H 0.224036 4 C -0.452752 5 H 0.236906 6 H 0.224036 7 C -0.222873 8 H 0.222995 9 C -0.222873 10 H 0.222995 11 C -0.425466 12 H 0.207209 13 H 0.209944 14 C -0.425466 15 H 0.209944 16 H 0.207209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008191 4 C 0.008190 7 C 0.000122 9 C 0.000122 11 C -0.008312 14 C -0.008312 Electronic spatial extent (au): = 948.8990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3386 YY= -35.9930 ZZ= -42.3036 XY= 0.1693 XZ= 0.7875 YZ= -0.7656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1268 YY= 3.2187 ZZ= -3.0919 XY= 0.1693 XZ= 0.7875 YZ= -0.7656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.3571 YYYY= -104.5913 ZZZZ= -63.6176 XXXY= 10.6687 XXXZ= 18.9092 YYYX= -0.5440 YYYZ= -3.7502 ZZZX= -0.2718 ZZZY= 1.0095 XXYY= -193.3240 XXZZ= -231.2060 YYZZ= -29.9209 XXYZ= -3.6347 YYXZ= 1.0083 ZZXY= -1.4117 N-N= 2.109458803821D+02 E-N=-9.599511011199D+02 KE= 2.311246842299D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011522297 -0.016492176 0.031391777 2 1 -0.000915777 -0.005313646 -0.009607003 3 1 -0.006556756 0.006503976 -0.002123026 4 6 -0.011522268 0.016492242 -0.031391727 5 1 0.000915767 0.005313638 0.009607016 6 1 0.006556754 -0.006503971 0.002123019 7 6 -0.057945456 0.019338807 -0.003781142 8 1 0.004443538 -0.001651477 -0.001553809 9 6 0.057945469 -0.019338779 0.003781165 10 1 -0.004443556 0.001651427 0.001553768 11 6 0.052902107 -0.010288552 -0.007904553 12 1 -0.004742557 0.000609384 0.002172961 13 1 -0.005735018 0.000814821 0.000717472 14 6 -0.052902158 0.010288407 0.007904427 15 1 0.005735055 -0.000814703 -0.000717382 16 1 0.004742558 -0.000609398 -0.002172963 ------------------------------------------------------------------- Cartesian Forces: Max 0.057945469 RMS 0.018709221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042840190 RMS 0.009138563 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.52786257D-02 EMin= 2.36824027D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012014 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151541 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00011743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R2 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R3 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R4 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R5 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R6 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R7 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R8 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R9 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R10 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R11 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R12 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R13 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 A1 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A2 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A3 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A4 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A5 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A6 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A7 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A8 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A9 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A10 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A11 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A12 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A13 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A14 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A15 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A16 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A17 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A18 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A19 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A20 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A21 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A22 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A23 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D3 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D4 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D7 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D8 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54207 D11 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D12 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D13 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D14 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D15 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D16 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D17 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D18 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54206 D19 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D20 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D21 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D22 0.00000 -0.00053 0.00000 -0.01353 -0.01357 -0.01357 D23 3.14159 -0.00041 0.00000 -0.01074 -0.01078 3.13082 D24 3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 D25 0.00000 -0.00027 0.00000 -0.00546 -0.00542 -0.00542 D26 3.14159 0.00041 0.00000 0.01074 0.01078 -3.13082 D27 0.00000 0.00053 0.00000 0.01353 0.01357 0.01357 D28 0.00000 0.00027 0.00000 0.00547 0.00543 0.00542 D29 3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.108544 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.726678 2.065308 1.176386 2 1 0 -2.841181 1.424479 0.308465 3 1 0 -3.292396 2.972920 1.009180 4 6 0 -1.224065 2.419135 1.340645 5 1 0 -1.109561 3.059964 2.208566 6 1 0 -0.658347 1.511523 1.507851 7 6 0 -3.300668 1.360502 2.400238 8 1 0 -2.632682 0.723467 2.949105 9 6 0 -0.650074 3.123940 0.116793 10 1 0 -1.318061 3.760976 -0.432074 11 6 0 -4.545542 1.488143 2.802032 12 1 0 -5.231880 2.123760 2.276675 13 1 0 -4.909743 0.964736 3.664927 14 6 0 0.594799 2.996299 -0.285001 15 1 0 0.959000 3.519707 -1.147896 16 1 0 1.281138 2.360683 0.240356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084924 0.000000 3 H 1.082476 1.758484 0.000000 4 C 1.552424 2.160972 2.166689 0.000000 5 H 2.160972 3.046917 2.492161 1.084924 0.000000 6 H 2.166688 2.492161 3.053288 1.082476 1.758484 7 C 1.524476 2.142600 2.129553 2.560414 2.779542 8 H 2.225288 2.740050 3.042790 2.728853 2.885743 9 C 2.560414 2.779542 2.793031 1.524476 2.142600 10 H 2.728853 2.885743 2.568316 2.225288 2.740050 11 C 2.506813 3.021056 2.643720 3.746279 3.824759 12 H 2.736803 3.174632 2.467634 4.126256 4.227840 13 H 3.488534 3.969402 3.701568 4.593668 4.577373 14 C 3.746279 3.824759 4.097040 2.506813 3.021056 15 H 4.593668 4.577373 4.798575 3.488534 3.969402 16 H 4.126256 4.227840 4.677941 2.736804 3.174632 6 7 8 9 10 6 H 0.000000 7 C 2.793031 0.000000 8 H 2.568316 1.073907 0.000000 9 C 2.129553 3.917841 4.208919 0.000000 10 H 3.042790 4.208919 4.731497 1.073907 0.000000 11 C 4.097040 1.314322 2.065283 5.006097 5.103121 12 H 4.677941 2.080243 3.028006 5.163177 5.033467 13 H 4.798575 2.084512 2.399087 5.949470 6.124097 14 C 2.643720 5.006097 5.103122 1.314322 2.065283 15 H 3.701568 5.949470 6.124097 2.084512 2.399087 16 H 2.467634 5.163177 5.033467 2.080243 3.028006 11 12 13 14 15 11 C 0.000000 12 H 1.072879 0.000000 13 H 1.072933 1.836941 0.000000 14 C 6.182833 6.424462 7.073130 0.000000 15 H 7.073130 7.211335 8.008326 1.072933 0.000000 16 H 6.424462 6.828041 7.211336 1.072879 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618239 -0.396741 -0.250762 2 1 0 0.458293 -0.672841 -1.287703 3 1 0 0.723619 -1.302451 0.332624 4 6 0 -0.618239 0.396741 0.250762 5 1 0 -0.458293 0.672841 1.287703 6 1 0 -0.723619 1.302451 -0.332624 7 6 0 1.912591 0.400635 -0.137312 8 1 0 1.838847 1.463815 -0.269546 9 6 0 -1.912591 -0.400635 0.137312 10 1 0 -1.838846 -1.463815 0.269546 11 6 0 3.086559 -0.139233 0.103073 12 1 0 3.187526 -1.197661 0.246618 13 1 0 3.974190 0.460309 0.165084 14 6 0 -3.086559 0.139233 -0.103073 15 1 0 -3.974190 -0.460310 -0.165084 16 1 0 -3.187526 1.197661 -0.246617 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162848 1.2881835 1.2438667 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2487312143 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zg1413\3rd year\TS\Part 1\APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001327 0.000244 -0.000335 Ang= -0.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721981. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688455770 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002882178 -0.002701401 0.005935775 2 1 0.000128434 0.000099272 -0.001166692 3 1 -0.000628941 0.000842828 -0.003069027 4 6 -0.002882190 0.002701384 -0.005935789 5 1 -0.000128424 -0.000099265 0.001166676 6 1 0.000628943 -0.000842832 0.003069033 7 6 0.003482513 0.003276837 -0.004410116 8 1 0.002156219 -0.001849548 -0.000856179 9 6 -0.003482506 -0.003276807 0.004410144 10 1 -0.002156226 0.001849529 0.000856165 11 6 0.001496158 0.000308206 0.000760853 12 1 -0.002966091 0.000213840 0.001419767 13 1 -0.002038665 0.000616955 -0.000470950 14 6 -0.001496144 -0.000308169 -0.000760818 15 1 0.002038659 -0.000616966 0.000470942 16 1 0.002966082 -0.000213865 -0.001419785 ------------------------------------------------------------------- Cartesian Forces: Max 0.005935789 RMS 0.002348743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004843770 RMS 0.001850571 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= -8.16D-03 DEPred=-8.21D-03 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1820D-01 Trust test= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.60647 RFO step: Lambda=-2.53124801D-03 EMin= 2.34634010D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693801 RMS(Int)= 0.00282821 Iteration 2 RMS(Cart)= 0.00384258 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R2 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R3 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 R4 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R5 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R6 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R7 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R8 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R9 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R10 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R11 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R12 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R13 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R14 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R15 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 A1 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A2 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A3 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A4 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A5 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A6 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A7 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A8 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A9 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A10 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A11 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A12 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A13 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A14 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A15 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A16 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A17 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A18 2.08347 0.00063 -0.00056 0.00559 0.00499 2.08847 A19 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A20 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A21 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A22 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A23 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A24 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D3 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D4 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D7 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D8 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.54207 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D11 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D12 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D13 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D14 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D15 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D16 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D17 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D18 -1.54206 0.00108 0.00147 0.16575 0.16719 -1.37487 D19 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D20 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D21 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D22 -0.01357 -0.00028 -0.00070 -0.01346 -0.01422 -0.02779 D23 3.13082 -0.00041 -0.00055 -0.01804 -0.01865 3.11217 D24 3.13337 -0.00006 -0.00042 0.00167 0.00131 3.13468 D25 -0.00542 -0.00018 -0.00028 -0.00290 -0.00312 -0.00855 D26 -3.13082 0.00041 0.00055 0.01804 0.01865 -3.11217 D27 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D28 0.00542 0.00018 0.00028 0.00290 0.00312 0.00855 D29 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.206356 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.708111 2.025012 1.145535 2 1 0 -2.744412 1.350089 0.293725 3 1 0 -3.307133 2.896566 0.899982 4 6 0 -1.242631 2.459431 1.371496 5 1 0 -1.206330 3.134354 2.223307 6 1 0 -0.643609 1.587877 1.617050 7 6 0 -3.292924 1.335148 2.359743 8 1 0 -2.641217 0.635594 2.855880 9 6 0 -0.657819 3.149295 0.157288 10 1 0 -1.309525 3.848848 -0.338849 11 6 0 -4.514074 1.519715 2.811273 12 1 0 -5.192844 2.213056 2.348355 13 1 0 -4.888397 0.984238 3.662673 14 6 0 0.563332 2.964728 -0.294242 15 1 0 0.937654 3.500204 -1.145642 16 1 0 1.242101 2.271386 0.168676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087391 0.000000 3 H 1.085693 1.753794 0.000000 4 C 1.545124 2.155824 2.162310 0.000000 5 H 2.155824 3.045091 2.494214 1.087391 0.000000 6 H 2.162310 2.494214 3.053067 1.085693 1.753794 7 C 1.514008 2.137644 2.137552 2.538571 2.758555 8 H 2.204595 2.661915 3.062838 2.736022 2.950059 9 C 2.538571 2.758555 2.763030 1.514008 2.137644 10 H 2.736022 2.950059 2.536135 2.204595 2.661916 11 C 2.508289 3.081968 2.646783 3.695723 3.727457 12 H 2.766953 3.310745 2.474040 4.076657 4.093497 13 H 3.488960 4.010029 3.713469 4.551625 4.500265 14 C 3.695723 3.727457 4.051089 2.508289 3.081968 15 H 4.551625 4.500265 4.750492 3.488960 4.010029 16 H 4.076657 4.093496 4.649859 2.766953 3.310745 6 7 8 9 10 6 H 0.000000 7 C 2.763030 0.000000 8 H 2.536136 1.077149 0.000000 9 C 2.137552 3.884033 4.187476 0.000000 10 H 3.062838 4.187476 4.722785 1.077149 0.000000 11 C 4.051089 1.314973 2.071534 4.956801 5.061351 12 H 4.649859 2.092976 3.042493 5.122867 4.997704 13 H 4.750493 2.089569 2.412941 5.905335 6.084940 14 C 2.646783 4.956801 5.061351 1.314973 2.071534 15 H 3.713469 5.905335 6.084940 2.089569 2.412941 16 H 2.474040 5.122867 4.997704 2.092976 3.042493 11 12 13 14 15 11 C 0.000000 12 H 1.075055 0.000000 13 H 1.073188 1.824860 0.000000 14 C 6.124732 6.378235 7.021458 0.000000 15 H 7.021457 7.172710 7.961963 1.073188 0.000000 16 H 6.378235 6.794330 7.172710 1.075055 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598169 -0.369612 -0.320051 2 1 0 0.391499 -0.517551 -1.377322 3 1 0 0.699684 -1.349983 0.135249 4 6 0 -0.598169 0.369612 0.320051 5 1 0 -0.391499 0.517551 1.377322 6 1 0 -0.699684 1.349983 -0.135249 7 6 0 1.893882 0.397624 -0.162899 8 1 0 1.827063 1.460702 -0.323060 9 6 0 -1.893882 -0.397624 0.162899 10 1 0 -1.827063 -1.460702 0.323060 11 6 0 3.056347 -0.145197 0.125498 12 1 0 3.163817 -1.200779 0.298532 13 1 0 3.951279 0.442459 0.199600 14 6 0 -3.056347 0.145196 -0.125499 15 1 0 -3.951278 -0.442459 -0.199600 16 1 0 -3.163817 1.200779 -0.298532 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869083 1.3081807 1.2699715 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9260057155 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zg1413\3rd year\TS\Part 1\APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999674 -0.025482 -0.000945 0.000843 Ang= -2.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722153. 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) = -231.690495145 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001275929 -0.000016668 0.000586861 2 1 0.000529013 0.000078381 0.000475045 3 1 -0.000274428 -0.000899851 -0.000680453 4 6 0.001275931 0.000016679 -0.000586856 5 1 -0.000529015 -0.000078383 -0.000475040 6 1 0.000274428 0.000899852 0.000680454 7 6 0.001677759 -0.000309427 -0.002139613 8 1 -0.000477030 -0.000687291 -0.000610942 9 6 -0.001677771 0.000309400 0.002139592 10 1 0.000477039 0.000687309 0.000610956 11 6 -0.001007034 0.001019934 0.001115086 12 1 0.000151664 -0.000291958 0.000045771 13 1 -0.000014491 0.000258878 0.000334371 14 6 0.001007023 -0.001019964 -0.001115112 15 1 0.000014497 -0.000258866 -0.000334363 16 1 -0.000151657 0.000291977 -0.000045756 ------------------------------------------------------------------- Cartesian Forces: Max 0.002139613 RMS 0.000816021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001459739 RMS 0.000504082 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.04D-03 DEPred=-1.73D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-01 DXNew= 8.4853D-01 1.6850D+00 Trust test= 1.18D+00 RLast= 5.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00237 0.00237 0.01259 0.01313 Eigenvalues --- 0.02681 0.02681 0.02682 0.02767 0.04000 Eigenvalues --- 0.04004 0.05332 0.05348 0.09113 0.09251 Eigenvalues --- 0.12712 0.12807 0.15851 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16463 0.21002 0.21970 Eigenvalues --- 0.22001 0.23527 0.27445 0.28519 0.30722 Eigenvalues --- 0.37178 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37319 0.37854 Eigenvalues --- 0.53930 0.59874 RFO step: Lambda=-1.38464869D-03 EMin= 1.23155059D-03 Quartic linear search produced a step of 0.86698. Iteration 1 RMS(Cart)= 0.10845454 RMS(Int)= 0.03608771 Iteration 2 RMS(Cart)= 0.04752563 RMS(Int)= 0.00079847 Iteration 3 RMS(Cart)= 0.00110400 RMS(Int)= 0.00003915 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R2 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R3 2.91986 0.00102 -0.01196 0.01194 -0.00003 2.91984 R4 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R5 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R6 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R7 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R8 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R9 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R10 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R11 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R12 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R13 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R14 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R15 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 A1 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A2 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A3 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A4 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A5 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A6 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A7 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A8 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A9 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A10 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A11 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A12 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A13 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A14 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A15 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A16 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A17 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A18 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A19 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A20 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A21 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A22 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A23 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A24 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09590 -0.00003 -0.01576 0.00536 -0.01040 -1.10630 D3 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D4 1.09590 0.00003 0.01576 -0.00536 0.01040 1.10630 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D7 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D8 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D11 -1.74661 -0.00084 -0.13204 -0.16496 -0.29701 -2.04362 D12 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D13 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D14 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D15 2.42967 -0.00080 -0.12850 -0.16485 -0.29335 2.13632 D16 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D17 -2.42967 0.00079 0.12850 0.16485 0.29335 -2.13632 D18 -1.37487 0.00055 0.14495 0.12547 0.27042 -1.10445 D19 1.74661 0.00084 0.13204 0.16496 0.29701 2.04362 D20 2.85337 0.00066 0.14838 0.12747 0.27583 3.12920 D21 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D22 -0.02779 0.00026 -0.01233 0.02984 0.01750 -0.01029 D23 3.11217 0.00048 -0.01617 0.04393 0.02775 3.13992 D24 3.13468 -0.00003 0.00113 -0.01128 -0.01014 3.12454 D25 -0.00855 0.00018 -0.00271 0.00281 0.00011 -0.00844 D26 -3.11217 -0.00048 0.01617 -0.04392 -0.02775 -3.13992 D27 0.02779 -0.00026 0.01233 -0.02984 -0.01750 0.01029 D28 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 D29 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.339484 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.670993 1.949335 1.093683 2 1 0 -2.564765 1.235063 0.279975 3 1 0 -3.323432 2.742132 0.738177 4 6 0 -1.279750 2.535108 1.423348 5 1 0 -1.385978 3.249379 2.237056 6 1 0 -0.627311 1.742310 1.778854 7 6 0 -3.287061 1.263814 2.284296 8 1 0 -2.694755 0.468224 2.707656 9 6 0 -0.663681 3.220628 0.232735 10 1 0 -1.255988 4.016219 -0.190625 11 6 0 -4.450028 1.567175 2.821327 12 1 0 -5.068629 2.361917 2.444115 13 1 0 -4.839792 1.040330 3.671816 14 6 0 0.499285 2.917268 -0.304296 15 1 0 0.889050 3.444113 -1.154784 16 1 0 1.117887 2.122526 0.072916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087928 0.000000 3 H 1.086549 1.748366 0.000000 4 C 1.545111 2.156080 2.165400 0.000000 5 H 2.156080 3.045845 2.501533 1.087928 0.000000 6 H 2.165400 2.501533 3.058059 1.086549 1.748365 7 C 1.505669 2.130690 2.139447 2.527196 2.749331 8 H 2.190699 2.549230 3.073230 2.814906 3.109532 9 C 2.527196 2.749331 2.749310 1.505669 2.130690 10 H 2.814906 3.109532 2.600057 2.190699 2.549230 11 C 2.509137 3.181664 2.643721 3.597486 3.543951 12 H 2.782544 3.496089 2.469919 3.927794 3.793729 13 H 3.489520 4.088796 3.715067 4.468095 4.343647 14 C 3.597486 3.543951 3.966181 2.509137 3.181664 15 H 4.468095 4.343648 4.671304 3.489520 4.088796 16 H 3.927794 3.793730 4.533409 2.782544 3.496088 6 7 8 9 10 6 H 0.000000 7 C 2.749310 0.000000 8 H 2.600057 1.078436 0.000000 9 C 2.139447 3.862660 4.222111 0.000000 10 H 3.073230 4.222111 4.801911 1.078436 0.000000 11 C 3.966181 1.316405 2.074029 4.875565 5.027083 12 H 4.533409 2.098894 3.048083 5.003114 4.920854 13 H 4.671304 2.094309 2.420350 5.832742 6.051283 14 C 2.643721 4.875566 5.027083 1.316405 2.074029 15 H 3.715067 5.832742 6.051283 2.094309 2.420350 16 H 2.469919 5.003114 4.920854 2.098894 3.048083 11 12 13 14 15 11 C 0.000000 12 H 1.075440 0.000000 13 H 1.073691 1.818299 0.000000 14 C 6.007327 6.234088 6.916510 0.000000 15 H 6.916510 7.043945 7.867266 1.073691 0.000000 16 H 6.234088 6.629696 7.043945 1.075440 1.818299 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561943 -0.265320 -0.458985 2 1 0 0.272919 -0.100969 -1.494862 3 1 0 0.664555 -1.338505 -0.323577 4 6 0 -0.561943 0.265320 0.458985 5 1 0 -0.272919 0.100969 1.494862 6 1 0 -0.664555 1.338505 0.323577 7 6 0 1.875335 0.420370 -0.190904 8 1 0 1.856757 1.493881 -0.292164 9 6 0 -1.875335 -0.420370 0.190904 10 1 0 -1.856757 -1.493881 0.292165 11 6 0 2.994273 -0.182665 0.151510 12 1 0 3.057961 -1.248530 0.279759 13 1 0 3.903241 0.360600 0.328862 14 6 0 -2.994273 0.182665 -0.151509 15 1 0 -3.903241 -0.360600 -0.328861 16 1 0 -3.057961 1.248530 -0.279759 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481232 1.3424842 1.3195703 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7512941889 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zg1413\3rd year\TS\Part 1\APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996314 -0.085717 -0.001581 0.002817 Ang= -9.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722294. 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) = -231.692174746 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003287637 0.000423366 -0.004296387 2 1 0.001023048 0.000491783 0.000911413 3 1 0.000226758 -0.000562187 0.001042721 4 6 0.003287623 -0.000423387 0.004296374 5 1 -0.001023047 -0.000491779 -0.000911415 6 1 -0.000226758 0.000562187 -0.001042725 7 6 -0.000048052 -0.001375604 0.002122259 8 1 -0.001389541 -0.000035267 -0.000281834 9 6 0.000048082 0.001375645 -0.002122223 10 1 0.001389527 0.000035246 0.000281817 11 6 -0.000548753 0.001384770 0.001015844 12 1 0.000994159 -0.000567359 -0.001299944 13 1 0.000975658 -0.000538798 -0.000022170 14 6 0.000548777 -0.001384733 -0.001015810 15 1 -0.000975672 0.000538778 0.000022151 16 1 -0.000994171 0.000567341 0.001299928 ------------------------------------------------------------------- Cartesian Forces: Max 0.004296387 RMS 0.001427760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002317638 RMS 0.000813542 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.68D-03 DEPred=-1.94D-03 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 9.89D-01 DXNew= 1.4270D+00 2.9657D+00 Trust test= 8.65D-01 RLast= 9.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00168 0.00237 0.00237 0.01265 0.01334 Eigenvalues --- 0.02681 0.02682 0.02721 0.02756 0.04006 Eigenvalues --- 0.04023 0.05330 0.05432 0.09078 0.09273 Eigenvalues --- 0.12696 0.12841 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16941 0.21443 0.21939 Eigenvalues --- 0.22000 0.23519 0.27659 0.28519 0.30872 Eigenvalues --- 0.37205 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37282 0.37825 Eigenvalues --- 0.53930 0.60637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.11531781D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29900 -0.29900 Iteration 1 RMS(Cart)= 0.07699606 RMS(Int)= 0.00211502 Iteration 2 RMS(Cart)= 0.00283410 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R2 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R3 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 R4 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R5 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R6 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R7 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R8 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R9 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R10 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R11 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R12 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R13 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R14 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R15 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 A1 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A2 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A3 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A4 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A5 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A6 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A7 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A8 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A9 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A10 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A11 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A12 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A13 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A14 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A15 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A16 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A17 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A18 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A19 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A20 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A21 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A22 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A23 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A24 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D3 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D4 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D7 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D8 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 1.10445 -0.00064 -0.08086 -0.07555 -0.15644 0.94801 D11 -2.04362 -0.00062 -0.08881 -0.06133 -0.15015 -2.19377 D12 -3.12920 0.00002 -0.08247 -0.06150 -0.14399 3.01000 D13 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13178 D14 -0.99880 -0.00015 -0.07976 -0.07028 -0.15004 -1.14883 D15 2.13632 -0.00012 -0.08771 -0.05606 -0.14374 1.99257 D16 0.99880 0.00015 0.07976 0.07027 0.15003 1.14883 D17 -2.13632 0.00012 0.08771 0.05606 0.14374 -1.99257 D18 -1.10445 0.00064 0.08086 0.07555 0.15644 -0.94802 D19 2.04362 0.00062 0.08881 0.06133 0.15015 2.19377 D20 3.12920 -0.00002 0.08247 0.06150 0.14399 -3.01000 D21 -0.00591 -0.00005 0.09042 0.04729 0.13770 0.13179 D22 -0.01029 0.00059 0.00523 0.01935 0.02460 0.01431 D23 3.13992 0.00006 0.00830 -0.01047 -0.00216 3.13776 D24 3.12454 0.00062 -0.00303 0.03422 0.03117 -3.12748 D25 -0.00844 0.00009 0.00003 0.00440 0.00441 -0.00403 D26 -3.13992 -0.00006 -0.00830 0.01047 0.00215 -3.13776 D27 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D28 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 D29 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.181408 0.001800 NO RMS Displacement 0.077210 0.001200 NO Predicted change in Energy=-3.346121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.650073 1.912340 1.069934 2 1 0 -2.468768 1.187790 0.280674 3 1 0 -3.322587 2.665606 0.671564 4 6 0 -1.300669 2.572103 1.447097 5 1 0 -1.481974 3.296653 2.236357 6 1 0 -0.628156 1.818837 1.845467 7 6 0 -3.279859 1.229519 2.256696 8 1 0 -2.738228 0.380243 2.639769 9 6 0 -0.670883 3.254925 0.260335 10 1 0 -1.212515 4.104199 -0.122739 11 6 0 -4.406570 1.594753 2.829591 12 1 0 -4.984547 2.427496 2.471792 13 1 0 -4.811575 1.067968 3.672764 14 6 0 0.455828 2.889690 -0.312560 15 1 0 0.860831 3.416474 -1.155733 16 1 0 1.033805 2.056946 0.045239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086635 0.000000 3 H 1.085533 1.750926 0.000000 4 C 1.548687 2.154372 2.167567 0.000000 5 H 2.154372 3.040684 2.496928 1.086635 0.000000 6 H 2.167567 2.496928 3.058599 1.085533 1.750926 7 C 1.507077 2.136416 2.139350 2.524912 2.739681 8 H 2.195330 2.508001 3.072164 2.879808 3.200994 9 C 2.524912 2.739681 2.747351 1.507077 2.136416 10 H 2.879807 3.200993 2.674485 2.195330 2.508001 11 C 2.506498 3.227642 2.641747 3.537390 3.435353 12 H 2.771346 3.559075 2.461632 3.826470 3.616474 13 H 3.487087 4.124242 3.711702 4.420687 4.256353 14 C 3.537389 3.435353 3.910899 2.506498 3.227642 15 H 4.420686 4.256352 4.626425 3.487087 4.124242 16 H 3.826470 3.616473 4.443073 2.771346 3.559075 6 7 8 9 10 6 H 0.000000 7 C 2.747351 0.000000 8 H 2.674485 1.077673 0.000000 9 C 2.139350 3.859338 4.266077 0.000000 10 H 3.072164 4.266077 4.881301 1.077673 0.000000 11 C 3.910899 1.315706 2.072301 4.828313 5.021510 12 H 4.443073 2.094607 3.043914 4.917609 4.875567 13 H 4.626425 2.092247 2.416363 5.794202 6.047956 14 C 2.641747 4.828313 5.021510 1.315706 2.072301 15 H 3.711702 5.794202 6.047956 2.092247 2.416363 16 H 2.461632 4.917609 4.875567 2.094607 3.043914 11 12 13 14 15 11 C 0.000000 12 H 1.074960 0.000000 13 H 1.073532 1.822243 0.000000 14 C 5.932359 6.128941 6.851788 0.000000 15 H 6.851788 6.950214 7.810637 1.073532 0.000000 16 H 6.128941 6.499695 6.950214 1.074960 1.822243 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541624 -0.153556 -0.531669 2 1 0 0.208071 0.244943 -1.485984 3 1 0 0.642733 -1.228347 -0.645611 4 6 0 -0.541624 0.153556 0.531669 5 1 0 -0.208072 -0.244943 1.485984 6 1 0 -0.642733 1.228348 0.645611 7 6 0 1.868335 0.456010 -0.158111 8 1 0 1.893087 1.533349 -0.147776 9 6 0 -1.868335 -0.456010 0.158111 10 1 0 -1.893087 -1.533349 0.147775 11 6 0 2.954307 -0.222505 0.144155 12 1 0 2.976736 -1.297180 0.133697 13 1 0 3.875692 0.265334 0.400152 14 6 0 -2.954307 0.222505 -0.144155 15 1 0 -3.875692 -0.265334 -0.400154 16 1 0 -2.976736 1.297180 -0.133698 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220206 1.3653890 1.3484932 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1938086320 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zg1413\3rd year\TS\Part 1\APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996212 -0.086927 -0.000968 0.002056 Ang= -9.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722238. 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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574888 trying DSYEV. SCF Done: E(RHF) = -231.692458178 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001544216 0.000006288 -0.001837631 2 1 0.000039568 0.000296764 0.000624675 3 1 0.000194590 -0.000093843 0.000622447 4 6 0.001544253 -0.000006234 0.001837664 5 1 -0.000039578 -0.000296776 -0.000624659 6 1 -0.000194590 0.000093847 -0.000622446 7 6 -0.000279924 -0.002156507 -0.000175051 8 1 -0.000062516 0.000727136 0.000445046 9 6 0.000279856 0.002156413 0.000174958 10 1 0.000062551 -0.000727093 -0.000445002 11 6 -0.001476116 -0.000037957 -0.000177471 12 1 0.000658245 0.000175004 -0.000143566 13 1 0.000653211 0.000190130 0.000358330 14 6 0.001476061 0.000037889 0.000177399 15 1 -0.000653182 -0.000190096 -0.000358294 16 1 -0.000658214 -0.000174966 0.000143603 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156507 RMS 0.000802418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002032728 RMS 0.000475285 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.83D-04 DEPred=-3.35D-04 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 2.4000D+00 1.5411D+00 Trust test= 8.47D-01 RLast= 5.14D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00237 0.01261 0.01466 Eigenvalues --- 0.02669 0.02681 0.02682 0.03233 0.04055 Eigenvalues --- 0.04068 0.05319 0.05360 0.08985 0.09161 Eigenvalues --- 0.12638 0.12744 0.15465 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16100 0.20764 0.21945 Eigenvalues --- 0.22000 0.23408 0.27467 0.28519 0.30069 Eigenvalues --- 0.36875 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37245 0.37586 Eigenvalues --- 0.53930 0.60389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.48871148D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86287 0.14353 -0.00640 Iteration 1 RMS(Cart)= 0.00877881 RMS(Int)= 0.00010047 Iteration 2 RMS(Cart)= 0.00013975 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R2 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R3 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R4 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R5 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R6 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R7 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R8 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R9 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R10 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R11 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R12 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R13 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R14 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R15 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 A1 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A2 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A3 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A4 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A5 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A6 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A7 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A8 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A9 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A10 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A11 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A12 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A13 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A14 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A15 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A16 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A17 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A18 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A19 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A20 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A21 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A22 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A23 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A24 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D3 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D4 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01051 -0.00018 0.00095 -0.00518 -0.00424 -1.01475 D7 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D8 1.01051 0.00018 -0.00095 0.00518 0.00423 1.01475 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.94801 0.00027 0.01972 -0.00253 0.01720 0.96522 D11 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D12 3.01000 0.00039 0.01798 0.00427 0.02226 3.03226 D13 -0.13178 -0.00012 0.01695 -0.02347 -0.00653 -0.13832 D14 -1.14883 0.00031 0.01887 -0.00047 0.01840 -1.13043 D15 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D16 1.14883 -0.00031 -0.01887 0.00048 -0.01840 1.13043 D17 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D18 -0.94802 -0.00027 -0.01972 0.00253 -0.01720 -0.96521 D19 2.19377 0.00025 -0.01869 0.03027 0.01159 2.20536 D20 -3.01000 -0.00039 -0.01798 -0.00427 -0.02226 -3.03225 D21 0.13179 0.00012 -0.01695 0.02347 0.00653 0.13832 D22 0.01431 -0.00003 -0.00326 0.01205 0.00877 0.02308 D23 3.13776 0.00084 0.00047 0.03005 0.03051 -3.11491 D24 -3.12748 -0.00057 -0.00434 -0.01681 -0.02114 3.13457 D25 -0.00403 0.00030 -0.00060 0.00120 0.00061 -0.00342 D26 -3.13776 -0.00084 -0.00047 -0.03005 -0.03051 3.11491 D27 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D28 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 D29 3.12748 0.00057 0.00434 0.01681 0.02113 -3.13457 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.020933 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.020750D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.650203 1.911693 1.065324 2 1 0 -2.464018 1.193488 0.272837 3 1 0 -3.322741 2.667478 0.673604 4 6 0 -1.300540 2.572750 1.451707 5 1 0 -1.486725 3.290955 2.244194 6 1 0 -0.628001 1.816965 1.843427 7 6 0 -3.282292 1.220315 2.248562 8 1 0 -2.734413 0.380768 2.642359 9 6 0 -0.668451 3.264128 0.268469 10 1 0 -1.216329 4.103675 -0.125328 11 6 0 -4.406337 1.592082 2.823596 12 1 0 -4.977921 2.428257 2.464077 13 1 0 -4.801434 1.079045 3.679624 14 6 0 0.455595 2.892361 -0.306565 15 1 0 0.850692 3.405398 -1.162593 16 1 0 1.027179 2.056185 0.052954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085596 0.000000 3 H 1.084879 1.752332 0.000000 4 C 1.551734 2.155407 2.168805 0.000000 5 H 2.155407 3.039855 2.495282 1.085596 0.000000 6 H 2.168805 2.495282 3.058346 1.084879 1.752332 7 C 1.509170 2.138641 2.139255 2.528122 2.740735 8 H 2.199514 2.519576 3.074275 2.877226 3.191308 9 C 2.528122 2.740735 2.750524 1.509170 2.138641 10 H 2.877226 3.191308 2.671690 2.199514 2.519576 11 C 2.505530 3.230767 2.636877 3.534086 3.427246 12 H 2.764349 3.556108 2.450029 3.816924 3.602922 13 H 3.486497 4.133136 3.707534 4.410332 4.235599 14 C 3.534086 3.427246 3.909876 2.505530 3.230767 15 H 4.410332 4.235599 4.618840 3.486497 4.133136 16 H 3.816924 3.602922 4.436292 2.764349 3.556108 6 7 8 9 10 6 H 0.000000 7 C 2.750524 0.000000 8 H 2.671690 1.077072 0.000000 9 C 2.139255 3.863950 4.268175 0.000000 10 H 3.074275 4.268175 4.881056 1.077072 0.000000 11 C 3.909875 1.316189 2.072548 4.826615 5.018008 12 H 4.436292 2.093020 3.042585 4.908249 4.864321 13 H 4.618840 2.091815 2.415798 5.787237 6.039787 14 C 2.636877 4.826615 5.018008 1.316189 2.072548 15 H 3.707534 5.787238 6.039787 2.091815 2.415798 16 H 2.450029 4.908249 4.864321 2.093020 3.042585 11 12 13 14 15 11 C 0.000000 12 H 1.074779 0.000000 13 H 1.073356 1.824576 0.000000 14 C 5.926805 6.116776 6.842088 0.000000 15 H 6.842088 6.933994 7.797788 1.073356 0.000000 16 H 6.116776 6.481757 6.933993 1.074779 1.824576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540491 -0.154145 -0.534863 2 1 0 0.201470 0.242371 -1.486892 3 1 0 0.643983 -1.228587 -0.643606 4 6 0 -0.540491 0.154145 0.534863 5 1 0 -0.201470 -0.242371 1.486892 6 1 0 -0.643983 1.228587 0.643606 7 6 0 1.869413 0.458581 -0.165907 8 1 0 1.892253 1.535059 -0.138383 9 6 0 -1.869413 -0.458580 0.165907 10 1 0 -1.892253 -1.535059 0.138384 11 6 0 2.951443 -0.223958 0.143457 12 1 0 2.966315 -1.298592 0.133900 13 1 0 3.867096 0.261666 0.422459 14 6 0 -2.951443 0.223958 -0.143457 15 1 0 -3.867097 -0.261666 -0.422458 16 1 0 -2.966315 1.298592 -0.133900 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947186 1.3670196 1.3503300 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1578606602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zg1413\3rd year\TS\Part 1\APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 -0.000040 0.000133 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722348. 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) = -231.692520656 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000665082 -0.000594550 -0.000658468 2 1 -0.000009917 0.000067676 -0.000046774 3 1 -0.000035410 -0.000065409 0.000159039 4 6 0.000665061 0.000594515 0.000658450 5 1 0.000009922 -0.000067670 0.000046764 6 1 0.000035410 0.000065407 -0.000159039 7 6 0.000463593 0.000657625 0.000530656 8 1 -0.000176193 -0.000089425 -0.000247625 9 6 -0.000463555 -0.000657566 -0.000530604 10 1 0.000176177 0.000089403 0.000247603 11 6 0.000147412 0.000259722 0.000183789 12 1 -0.000007006 -0.000183843 -0.000140518 13 1 -0.000166957 -0.000205645 -0.000166205 14 6 -0.000147391 -0.000259696 -0.000183760 15 1 0.000166941 0.000205626 0.000166187 16 1 0.000006994 0.000183829 0.000140504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000665082 RMS 0.000327275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552697 RMS 0.000150749 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.25D-05 DEPred=-9.02D-05 R= 6.93D-01 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.5918D+00 2.3426D-01 Trust test= 6.93D-01 RLast= 7.81D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.01261 0.01676 Eigenvalues --- 0.02673 0.02681 0.02681 0.03882 0.04087 Eigenvalues --- 0.04161 0.05143 0.05370 0.08963 0.09115 Eigenvalues --- 0.12424 0.12623 0.14447 0.15996 0.16000 Eigenvalues --- 0.16000 0.16016 0.16044 0.20361 0.21954 Eigenvalues --- 0.22001 0.23399 0.27731 0.28519 0.28904 Eigenvalues --- 0.36559 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37530 Eigenvalues --- 0.53930 0.60245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.94974070D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75795 0.28976 -0.14796 0.10026 Iteration 1 RMS(Cart)= 0.01253626 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00008711 RMS(Int)= 0.00001257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R2 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R3 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R4 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R5 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R6 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R7 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R8 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R9 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R10 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R11 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R12 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R13 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R14 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R15 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 A1 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A2 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A3 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A4 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A5 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A6 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A7 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A8 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A9 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A10 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A11 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A12 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A13 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A14 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A15 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A16 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A17 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A18 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A19 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A20 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A21 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A22 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A23 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A24 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D3 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D4 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D7 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D8 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.96522 -0.00012 0.01549 -0.00034 0.01515 0.98036 D11 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D12 3.03226 -0.00009 0.01540 -0.00068 0.01471 3.04697 D13 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D14 -1.13043 -0.00012 0.01513 -0.00144 0.01370 -1.11674 D15 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D16 1.13043 0.00012 -0.01513 0.00144 -0.01370 1.11674 D17 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D18 -0.96521 0.00012 -0.01549 0.00034 -0.01515 -0.98036 D19 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D20 -3.03225 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D21 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D22 0.02308 0.00003 -0.00270 -0.00201 -0.00471 0.01837 D23 -3.11491 -0.00041 -0.01027 -0.00090 -0.01117 -3.12608 D24 3.13457 0.00032 0.00762 -0.00052 0.00711 -3.14151 D25 -0.00342 -0.00013 0.00005 0.00059 0.00065 -0.00277 D26 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D27 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D28 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 D29 -3.13457 -0.00032 -0.00762 0.00052 -0.00711 3.14151 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.031455 0.001800 NO RMS Displacement 0.012525 0.001200 NO Predicted change in Energy=-1.468074D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.654386 1.916473 1.069974 2 1 0 -2.480663 1.199227 0.273870 3 1 0 -3.325670 2.677763 0.687242 4 6 0 -1.296357 2.567970 1.447057 5 1 0 -1.470079 3.285215 2.243161 6 1 0 -0.625072 1.806679 1.829789 7 6 0 -3.281697 1.226944 2.256891 8 1 0 -2.730117 0.391134 2.652947 9 6 0 -0.669046 3.257499 0.260140 10 1 0 -1.220625 4.093309 -0.135916 11 6 0 -4.412551 1.589368 2.824644 12 1 0 -4.990626 2.417781 2.457992 13 1 0 -4.809560 1.072505 3.677513 14 6 0 0.461808 2.895074 -0.307613 15 1 0 0.858817 3.411938 -1.160482 16 1 0 1.039884 2.066662 0.059039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085543 0.000000 3 H 1.084744 1.752422 0.000000 4 C 1.552702 2.156944 2.169674 0.000000 5 H 2.156944 3.041502 2.496617 1.085543 0.000000 6 H 2.169674 2.496617 3.058991 1.084744 1.752422 7 C 1.509219 2.138877 2.137898 2.528983 2.742011 8 H 2.199590 2.524926 3.073655 2.872013 3.182975 9 C 2.528983 2.742011 2.752483 1.509219 2.138877 10 H 2.872013 3.182975 2.666941 2.199590 2.524926 11 C 2.505396 3.223484 2.633325 3.544866 3.445599 12 H 2.763317 3.543328 2.444427 3.833037 3.632195 13 H 3.486591 4.126089 3.704120 4.421985 4.255065 14 C 3.544866 3.445600 3.921983 2.505396 3.223484 15 H 4.421985 4.255065 4.632821 3.486591 4.126089 16 H 3.833037 3.632196 4.452656 2.763317 3.543328 6 7 8 9 10 6 H 0.000000 7 C 2.752483 0.000000 8 H 2.666941 1.076884 0.000000 9 C 2.137898 3.864727 4.264926 0.000000 10 H 3.073655 4.264926 4.874672 1.076884 0.000000 11 C 3.921983 1.316254 2.072638 4.834581 5.022253 12 H 4.452656 2.092600 3.042237 4.920542 4.873260 13 H 4.632821 2.091981 2.416213 5.796248 6.045490 14 C 2.633325 4.834581 5.022253 1.316254 2.072638 15 H 3.704120 5.796248 6.045490 2.091981 2.416213 16 H 2.444427 4.920542 4.873260 2.092600 3.042237 11 12 13 14 15 11 C 0.000000 12 H 1.074650 0.000000 13 H 1.073382 1.824770 0.000000 14 C 5.939299 6.132326 6.854948 0.000000 15 H 6.854948 6.949654 7.810867 1.073382 0.000000 16 H 6.132326 6.499639 6.949654 1.074650 1.824770 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544782 -0.175225 -0.524623 2 1 0 0.212950 0.181113 -1.494836 3 1 0 0.651189 -1.252883 -0.587872 4 6 0 -0.544782 0.175225 0.524623 5 1 0 -0.212950 -0.181113 1.494836 6 1 0 -0.651189 1.252883 0.587872 7 6 0 1.870761 0.452826 -0.170966 8 1 0 1.889698 1.529540 -0.173657 9 6 0 -1.870761 -0.452826 0.170966 10 1 0 -1.889698 -1.529540 0.173657 11 6 0 2.958021 -0.217310 0.147325 12 1 0 2.977738 -1.291691 0.161055 13 1 0 3.874369 0.278775 0.404923 14 6 0 -2.958021 0.217310 -0.147325 15 1 0 -3.874369 -0.278775 -0.404923 16 1 0 -2.977738 1.291691 -0.161055 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364504 1.3627371 1.3452940 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0628337898 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zg1413\3rd year\TS\Part 1\APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.015911 0.000239 -0.000295 Ang= 1.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574888 trying DSYEV. SCF Done: E(RHF) = -231.692534466 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162787 -0.000080847 0.000169869 2 1 0.000089962 -0.000014280 0.000002851 3 1 0.000017319 0.000034250 -0.000017912 4 6 0.000162788 0.000080849 -0.000169868 5 1 -0.000089963 0.000014281 -0.000002850 6 1 -0.000017319 -0.000034250 0.000017911 7 6 -0.000107641 0.000157860 -0.000069546 8 1 0.000030825 -0.000027285 -0.000018472 9 6 0.000107639 -0.000157862 0.000069545 10 1 -0.000030826 0.000027284 0.000018471 11 6 0.000158226 -0.000023663 -0.000011600 12 1 -0.000008848 -0.000009064 0.000006641 13 1 -0.000015446 -0.000005980 -0.000016623 14 6 -0.000158219 0.000023671 0.000011606 15 1 0.000015445 0.000005978 0.000016622 16 1 0.000008845 0.000009061 -0.000006645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169869 RMS 0.000076880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151908 RMS 0.000044177 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.38D-05 DEPred=-1.47D-05 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 7.56D-02 DXNew= 2.5918D+00 2.2685D-01 Trust test= 9.41D-01 RLast= 7.56D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00237 0.01260 0.01705 Eigenvalues --- 0.02681 0.02681 0.02688 0.03886 0.04088 Eigenvalues --- 0.04479 0.05135 0.05368 0.08965 0.09126 Eigenvalues --- 0.12623 0.12666 0.15258 0.15958 0.15998 Eigenvalues --- 0.16000 0.16000 0.16111 0.20766 0.21955 Eigenvalues --- 0.22000 0.23490 0.27421 0.28519 0.28974 Eigenvalues --- 0.36659 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37245 0.37564 Eigenvalues --- 0.53930 0.60267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.18222763D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83867 0.11383 0.06681 -0.02055 0.00124 Iteration 1 RMS(Cart)= 0.00325358 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R2 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R3 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R4 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R5 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R6 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R7 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R8 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R9 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R10 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R11 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R12 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R13 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R14 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R15 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 A1 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A2 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A3 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A4 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A5 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A6 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A7 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A8 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A9 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A10 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A11 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A12 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A13 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A14 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A15 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A16 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A17 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A18 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A19 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A20 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A21 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A22 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A23 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A24 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D3 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D4 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D7 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D8 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D11 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D12 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D13 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D14 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D15 2.00725 0.00000 -0.00596 0.00006 -0.00591 2.00135 D16 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D17 -2.00725 0.00000 0.00596 -0.00006 0.00591 -2.00135 D18 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D19 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D20 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D21 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D22 0.01837 0.00001 0.00080 -0.00010 0.00069 0.01906 D23 -3.12608 -0.00002 0.00028 -0.00022 0.00006 -3.12603 D24 -3.14151 0.00000 0.00047 -0.00037 0.00010 -3.14141 D25 -0.00277 -0.00002 -0.00005 -0.00049 -0.00054 -0.00331 D26 3.12608 0.00002 -0.00028 0.00022 -0.00006 3.12603 D27 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D28 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 D29 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.008367 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-8.078703D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.653487 1.915123 1.068977 2 1 0 -2.476235 1.197285 0.274163 3 1 0 -3.325106 2.674922 0.683804 4 6 0 -1.297256 2.569320 1.448055 5 1 0 -1.474507 3.287158 2.242869 6 1 0 -0.625636 1.809521 1.833227 7 6 0 -3.281537 1.225923 2.255303 8 1 0 -2.731432 0.388342 2.649775 9 6 0 -0.669206 3.258520 0.261728 10 1 0 -1.219310 4.096100 -0.132744 11 6 0 -4.410657 1.590484 2.824851 12 1 0 -4.987280 2.420606 2.459795 13 1 0 -4.808101 1.073452 3.677413 14 6 0 0.459914 2.893959 -0.307820 15 1 0 0.857359 3.410991 -1.160382 16 1 0 1.036537 2.063836 0.057236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.084769 1.752655 0.000000 4 C 1.552751 2.156500 2.169656 0.000000 5 H 2.156500 3.040860 2.496043 1.085559 0.000000 6 H 2.169656 2.496043 3.058959 1.084769 1.752655 7 C 1.508912 2.138749 2.138014 2.528584 2.741204 8 H 2.199104 2.522508 3.073424 2.873614 3.185681 9 C 2.528584 2.741204 2.751825 1.508912 2.138749 10 H 2.873614 3.185681 2.668497 2.199104 2.522508 11 C 2.505221 3.225306 2.634105 3.542168 3.440695 12 H 2.763418 3.546667 2.445740 3.829101 3.624575 13 H 3.486361 4.127353 3.704818 4.419694 4.251030 14 C 3.542168 3.440695 3.918887 2.505221 3.225307 15 H 4.419694 4.251030 4.629885 3.486361 4.127353 16 H 3.829101 3.624575 4.448589 2.763418 3.546667 6 7 8 9 10 6 H 0.000000 7 C 2.751825 0.000000 8 H 2.668497 1.076924 0.000000 9 C 2.138014 3.863944 4.265380 0.000000 10 H 3.073424 4.265380 4.876104 1.076924 0.000000 11 C 3.918887 1.316131 2.072580 4.832225 5.020973 12 H 4.448589 2.092521 3.042209 4.917252 4.870948 13 H 4.629885 2.091899 2.416189 5.794125 6.044263 14 C 2.634105 4.832225 5.020973 1.316131 2.072580 15 H 3.704818 5.794125 6.044263 2.091899 2.416189 16 H 2.445740 4.917252 4.870948 2.092521 3.042209 11 12 13 14 15 11 C 0.000000 12 H 1.074646 0.000000 13 H 1.073380 1.824698 0.000000 14 C 5.935919 6.128269 6.851884 0.000000 15 H 6.851884 6.945959 7.808059 1.073380 0.000000 16 H 6.128269 6.495071 6.945959 1.074646 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543872 -0.169748 -0.527397 2 1 0 0.210047 0.197587 -1.492832 3 1 0 0.649511 -1.246742 -0.602559 4 6 0 -0.543872 0.169748 0.527397 5 1 0 -0.210047 -0.197587 1.492832 6 1 0 -0.649511 1.246742 0.602559 7 6 0 1.870200 0.454176 -0.169087 8 1 0 1.890260 1.530906 -0.165356 9 6 0 -1.870200 -0.454176 0.169087 10 1 0 -1.890260 -1.530906 0.165356 11 6 0 2.956243 -0.218949 0.146530 12 1 0 2.974881 -1.293409 0.153823 13 1 0 3.872959 0.274552 0.407748 14 6 0 -2.956243 0.218949 -0.146530 15 1 0 -3.872959 -0.274552 -0.407748 16 1 0 -2.974881 1.293409 -0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053288 1.3639168 1.3466842 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0977083287 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zg1413\3rd year\TS\Part 1\APP_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004163 -0.000056 0.000067 Ang= -0.48 deg. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535279 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065692 -0.000046396 0.000000940 2 1 0.000000716 0.000002860 -0.000002300 3 1 0.000018293 0.000005040 -0.000005946 4 6 0.000065692 0.000046396 -0.000000940 5 1 -0.000000716 -0.000002860 0.000002300 6 1 -0.000018293 -0.000005040 0.000005946 7 6 0.000022035 0.000011010 -0.000012844 8 1 0.000000175 -0.000010279 -0.000000607 9 6 -0.000022034 -0.000011009 0.000012845 10 1 -0.000000175 0.000010280 0.000000607 11 6 -0.000020966 -0.000010824 0.000013060 12 1 -0.000005539 0.000003229 -0.000001309 13 1 0.000003191 0.000006486 0.000002202 14 6 0.000020962 0.000010820 -0.000013063 15 1 -0.000003190 -0.000006485 -0.000002201 16 1 0.000005540 -0.000003228 0.000001310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065692 RMS 0.000018911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059775 RMS 0.000010275 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -8.13D-07 DEPred=-8.08D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.07D-02 DXMaxT set to 1.54D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00237 0.01260 0.01707 Eigenvalues --- 0.02681 0.02681 0.02716 0.03905 0.04090 Eigenvalues --- 0.04490 0.05156 0.05370 0.08706 0.08961 Eigenvalues --- 0.12621 0.12755 0.15307 0.15970 0.15998 Eigenvalues --- 0.16000 0.16000 0.16138 0.20624 0.21955 Eigenvalues --- 0.22000 0.23418 0.26826 0.28519 0.30074 Eigenvalues --- 0.36641 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37263 0.37555 Eigenvalues --- 0.53930 0.61288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.52205367D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99728 0.00088 0.00207 0.00117 -0.00141 Iteration 1 RMS(Cart)= 0.00017134 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R2 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R3 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R4 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R5 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R6 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R7 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R8 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R9 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R10 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R11 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R12 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R13 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R14 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R15 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 A1 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A2 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A3 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A4 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A5 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A6 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A7 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A8 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A9 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A10 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A11 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A12 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A13 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A14 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A15 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A16 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A17 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A18 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A19 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A20 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A21 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A22 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A23 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D3 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D4 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D7 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D8 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.97417 0.00000 -0.00023 -0.00017 -0.00040 0.97377 D11 -2.18560 0.00000 -0.00025 -0.00002 -0.00027 -2.18587 D12 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D13 -0.11820 0.00001 -0.00023 0.00006 -0.00017 -0.11836 D14 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D15 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D16 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D17 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D18 -0.97417 0.00000 0.00023 0.00017 0.00040 -0.97377 D19 2.18560 0.00000 0.00025 0.00002 0.00027 2.18587 D20 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D21 0.11820 -0.00001 0.00023 -0.00006 0.00017 0.11836 D22 0.01906 0.00000 0.00004 -0.00002 0.00002 0.01908 D23 -3.12603 0.00001 0.00002 0.00013 0.00015 -3.12588 D24 -3.14141 0.00000 0.00003 0.00013 0.00015 -3.14126 D25 -0.00331 0.00001 0.00001 0.00028 0.00028 -0.00303 D26 3.12603 -0.00001 -0.00002 -0.00013 -0.00015 3.12588 D27 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D28 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 D29 3.14141 0.00000 -0.00003 -0.00013 -0.00015 3.14126 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000434 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.036911D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0848 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5528 -DE/DX = 0.0001 ! ! R4 R(1,7) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0848 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0769 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0746 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.715 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3445 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9726 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4122 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.9612 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.3488 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.3445 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.4122 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.3488 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.715 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.9726 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.9612 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5065 -DE/DX = 0.0 ! ! A14 A(1,7,11) 124.8058 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.6797 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.5065 -DE/DX = 0.0 ! ! A17 A(4,9,14) 124.8058 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.6797 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.8227 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8675 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3095 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8675 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8227 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -62.8228 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) 58.9374 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 62.8228 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) -58.2398 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -58.9374 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 58.2398 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 55.8156 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) -125.2257 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 174.2691 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) -6.7722 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -64.2899 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) 114.6688 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 64.2899 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) -114.6688 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -55.8156 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) 125.2257 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -174.2691 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) 6.7722 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) 1.0921 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) -179.1081 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) -179.9897 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) -0.1899 -DE/DX = 0.0 ! ! D26 D(4,9,14,15) 179.1081 -DE/DX = 0.0 ! ! D27 D(4,9,14,16) -1.0921 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 0.1899 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 179.9897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.653487 1.915123 1.068977 2 1 0 -2.476235 1.197285 0.274163 3 1 0 -3.325106 2.674922 0.683804 4 6 0 -1.297256 2.569320 1.448055 5 1 0 -1.474507 3.287158 2.242869 6 1 0 -0.625636 1.809521 1.833227 7 6 0 -3.281537 1.225923 2.255303 8 1 0 -2.731432 0.388342 2.649775 9 6 0 -0.669206 3.258520 0.261728 10 1 0 -1.219310 4.096100 -0.132744 11 6 0 -4.410657 1.590484 2.824851 12 1 0 -4.987280 2.420606 2.459795 13 1 0 -4.808101 1.073452 3.677413 14 6 0 0.459914 2.893959 -0.307820 15 1 0 0.857359 3.410991 -1.160382 16 1 0 1.036537 2.063836 0.057236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.084769 1.752655 0.000000 4 C 1.552751 2.156500 2.169656 0.000000 5 H 2.156500 3.040860 2.496043 1.085559 0.000000 6 H 2.169656 2.496043 3.058959 1.084769 1.752655 7 C 1.508912 2.138749 2.138014 2.528584 2.741204 8 H 2.199104 2.522508 3.073424 2.873614 3.185681 9 C 2.528584 2.741204 2.751825 1.508912 2.138749 10 H 2.873614 3.185681 2.668497 2.199104 2.522508 11 C 2.505221 3.225306 2.634105 3.542168 3.440695 12 H 2.763418 3.546667 2.445740 3.829101 3.624575 13 H 3.486361 4.127353 3.704818 4.419694 4.251030 14 C 3.542168 3.440695 3.918887 2.505221 3.225307 15 H 4.419694 4.251030 4.629885 3.486361 4.127353 16 H 3.829101 3.624575 4.448589 2.763418 3.546667 6 7 8 9 10 6 H 0.000000 7 C 2.751825 0.000000 8 H 2.668497 1.076924 0.000000 9 C 2.138014 3.863944 4.265380 0.000000 10 H 3.073424 4.265380 4.876104 1.076924 0.000000 11 C 3.918887 1.316131 2.072580 4.832225 5.020973 12 H 4.448589 2.092521 3.042209 4.917252 4.870948 13 H 4.629885 2.091899 2.416189 5.794125 6.044263 14 C 2.634105 4.832225 5.020973 1.316131 2.072580 15 H 3.704818 5.794125 6.044263 2.091899 2.416189 16 H 2.445740 4.917252 4.870948 2.092521 3.042209 11 12 13 14 15 11 C 0.000000 12 H 1.074646 0.000000 13 H 1.073380 1.824698 0.000000 14 C 5.935919 6.128269 6.851884 0.000000 15 H 6.851884 6.945959 7.808059 1.073380 0.000000 16 H 6.128269 6.495071 6.945959 1.074646 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543872 -0.169748 -0.527397 2 1 0 0.210047 0.197587 -1.492832 3 1 0 0.649511 -1.246742 -0.602559 4 6 0 -0.543872 0.169748 0.527397 5 1 0 -0.210047 -0.197587 1.492832 6 1 0 -0.649511 1.246742 0.602559 7 6 0 1.870200 0.454176 -0.169087 8 1 0 1.890260 1.530906 -0.165356 9 6 0 -1.870200 -0.454176 0.169087 10 1 0 -1.890260 -1.530906 0.165356 11 6 0 2.956243 -0.218949 0.146530 12 1 0 2.974881 -1.293409 0.153823 13 1 0 3.872959 0.274552 0.407748 14 6 0 -2.956243 0.218949 -0.146530 15 1 0 -3.872959 -0.274552 -0.407748 16 1 0 -2.974881 1.293409 -0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053288 1.3639168 1.3466842 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17276 -11.17254 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43789 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99996 1.01564 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81102 1.98571 2.16367 2.22784 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462989 0.382656 0.391661 0.234554 -0.049134 -0.043498 2 H 0.382656 0.500985 -0.022574 -0.049134 0.003368 -0.001045 3 H 0.391661 -0.022574 0.499274 -0.043498 -0.001045 0.002813 4 C 0.234554 -0.049134 -0.043498 5.462989 0.382656 0.391661 5 H -0.049134 0.003368 -0.001045 0.382656 0.500985 -0.022574 6 H -0.043498 -0.001045 0.002813 0.391661 -0.022574 0.499274 7 C 0.273842 -0.045509 -0.049643 -0.082180 0.000959 -0.000107 8 H -0.040147 -0.000553 0.002211 -0.000137 0.000209 0.001403 9 C -0.082180 0.000959 -0.000107 0.273842 -0.045509 -0.049643 10 H -0.000137 0.000209 0.001403 -0.040147 -0.000553 0.002211 11 C -0.080102 0.000950 0.001785 0.000763 0.000918 0.000182 12 H -0.001951 0.000058 0.002263 0.000056 0.000062 0.000003 13 H 0.002628 -0.000059 0.000055 -0.000070 -0.000010 0.000000 14 C 0.000763 0.000918 0.000182 -0.080102 0.000950 0.001785 15 H -0.000070 -0.000010 0.000000 0.002628 -0.000059 0.000055 16 H 0.000056 0.000062 0.000003 -0.001951 0.000058 0.002263 7 8 9 10 11 12 1 C 0.273842 -0.040147 -0.082180 -0.000137 -0.080102 -0.001951 2 H -0.045509 -0.000553 0.000959 0.000209 0.000950 0.000058 3 H -0.049643 0.002211 -0.000107 0.001403 0.001785 0.002263 4 C -0.082180 -0.000137 0.273842 -0.040147 0.000763 0.000056 5 H 0.000959 0.000209 -0.045509 -0.000553 0.000918 0.000062 6 H -0.000107 0.001403 -0.049643 0.002211 0.000182 0.000003 7 C 5.268853 0.398238 0.004460 -0.000032 0.544571 -0.054808 8 H 0.398238 0.459301 -0.000032 0.000000 -0.040980 0.002310 9 C 0.004460 -0.000032 5.268853 0.398238 -0.000055 -0.000001 10 H -0.000032 0.000000 0.398238 0.459301 0.000002 0.000000 11 C 0.544571 -0.040980 -0.000055 0.000002 5.195556 0.399805 12 H -0.054808 0.002310 -0.000001 0.000000 0.399805 0.469531 13 H -0.051141 -0.002115 0.000001 0.000000 0.396010 -0.021668 14 C -0.000055 0.000002 0.544571 -0.040980 0.000000 0.000000 15 H 0.000001 0.000000 -0.051141 -0.002115 0.000000 0.000000 16 H -0.000001 0.000000 -0.054808 0.002310 0.000000 0.000000 13 14 15 16 1 C 0.002628 0.000763 -0.000070 0.000056 2 H -0.000059 0.000918 -0.000010 0.000062 3 H 0.000055 0.000182 0.000000 0.000003 4 C -0.000070 -0.080102 0.002628 -0.001951 5 H -0.000010 0.000950 -0.000059 0.000058 6 H 0.000000 0.001785 0.000055 0.002263 7 C -0.051141 -0.000055 0.000001 -0.000001 8 H -0.002115 0.000002 0.000000 0.000000 9 C 0.000001 0.544571 -0.051141 -0.054808 10 H 0.000000 -0.040980 -0.002115 0.002310 11 C 0.396010 0.000000 0.000000 0.000000 12 H -0.021668 0.000000 0.000000 0.000000 13 H 0.466151 0.000000 0.000000 0.000000 14 C 0.000000 5.195556 0.396010 0.399805 15 H 0.000000 0.396010 0.466151 -0.021668 16 H 0.000000 0.399805 -0.021668 0.469531 Mulliken charges: 1 1 C -0.451931 2 H 0.228721 3 H 0.215216 4 C -0.451931 5 H 0.228721 6 H 0.215216 7 C -0.207448 8 H 0.220290 9 C -0.207448 10 H 0.220290 11 C -0.419405 12 H 0.204339 13 H 0.210218 14 C -0.419405 15 H 0.210218 16 H 0.204339 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007994 4 C -0.007994 7 C 0.012842 9 C 0.012842 11 C -0.004848 14 C -0.004848 Electronic spatial extent (au): = 910.2375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8996 YY= -36.1946 ZZ= -42.0928 XY= -0.0380 XZ= 1.6270 YZ= -0.2382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1627 YY= 2.8677 ZZ= -3.0305 XY= -0.0380 XZ= 1.6270 YZ= -0.2382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0950 YYYY= -93.2289 ZZZZ= -87.8182 XXXY= 3.9001 XXXZ= 36.2173 YYYX= -1.7141 YYYZ= -0.1251 ZZZX= 1.0228 ZZZY= -1.3287 XXYY= -183.1996 XXZZ= -217.8857 YYZZ= -33.4076 XXYZ= 1.2368 YYXZ= 0.6187 ZZXY= -0.2038 N-N= 2.130977083287D+02 E-N=-9.643706285485D+02 KE= 2.312831655635D+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,-2.6534868157,1.915123123,1.0689765091|H,-2.4762353 637,1.1972852942,0.2741625612|H,-3.3251060091,2.6749222543,0.683804305 7|C,-1.2972556038,2.5693197162,1.448054568|H,-1.4745070567,3.287157554 2,2.2428685079|H,-0.6256364124,1.8095205866,1.8332267783|C,-3.28153676 14,1.2259230045,2.2553029667|H,-2.7314323117,0.3883423353,2.6497747182 |C,-0.6692056535,3.2585198233,0.2617281063|H,-1.2193100941,4.096100498 9,-0.1327436443|C,-4.4106565509,1.5904836932,2.8248510381|H,-4.9872799 232,2.4206063454,2.4597950515|H,-4.8081013386,1.0734522927,3.677412879 9|C,0.4599141306,2.89395912,-0.3078199675|H,0.8573589101,3.4109905002, -1.1603818255|H,1.0365374741,2.063836438,0.0572359964||Version=EM64W-G 09RevD.01|State=1-A|HF=-231.6925353|RMSD=3.305e-009|RMSF=1.891e-005|Di pole=0.,0.,0.|Quadrupole=-0.1245768,0.325187,-0.2006102,-1.8707404,-0. 8280043,-1.4309919|PG=C01 [X(C6H10)]||@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 11:06:35 2016.