Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4236. 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 10-Nov-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Antistructure1 .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 -5.08548 1.16972 -0.1272 H -4.51091 1.99918 0.22884 H -6.14547 1.26231 -0.2401 C -4.47069 0.00192 -0.43513 H -5.04527 -0.82754 -0.79117 C -2.94509 -0.13134 -0.27264 H -2.46294 0.15577 -1.18368 H -2.61414 0.50448 0.52178 C -2.58976 -1.59292 0.0577 H -2.92071 -2.22873 -0.73672 C -1.06417 -1.72617 0.2202 H -0.48959 -0.89671 0.57623 C -0.44937 -2.89397 -0.08774 H -1.02395 -3.72343 -0.44377 H 0.61062 -2.98656 0.02516 H -3.07191 -1.88003 0.96875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.54 estimate D2E/DX2 ! ! R11 R(9,16) 1.07 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.3552 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! R15 R(13,15) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,16) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,16) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,16) 109.4712 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(11,13,14) 120.0 estimate D2E/DX2 ! ! A23 A(11,13,15) 120.0 estimate D2E/DX2 ! ! A24 A(14,13,15) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 180.0 estimate D2E/DX2 ! ! D13 D(4,6,9,16) -60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,16) 180.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,16) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,11,12) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,11,13) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,11,12) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,11,13) -30.0 estimate D2E/DX2 ! ! D24 D(16,9,11,12) -90.0 estimate D2E/DX2 ! ! D25 D(16,9,11,13) 90.0 estimate D2E/DX2 ! ! D26 D(9,11,13,14) -0.0001 estimate D2E/DX2 ! ! D27 D(9,11,13,15) 180.0 estimate D2E/DX2 ! ! D28 D(12,11,13,14) 179.9999 estimate D2E/DX2 ! ! D29 D(12,11,13,15) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.085484 1.169721 -0.127197 2 1 0 -4.510905 1.999178 0.228836 3 1 0 -6.145475 1.262305 -0.240099 4 6 0 -4.470688 0.001916 -0.435134 5 1 0 -5.045266 -0.827541 -0.791168 6 6 0 -2.945093 -0.131337 -0.272638 7 1 0 -2.462943 0.155774 -1.183680 8 1 0 -2.614140 0.504480 0.521785 9 6 0 -2.589760 -1.592916 0.057704 10 1 0 -2.920713 -2.228733 -0.736719 11 6 0 -1.064165 -1.726169 0.220199 12 1 0 -0.489587 -0.896712 0.576234 13 6 0 -0.449370 -2.893974 -0.087737 14 1 0 -1.023948 -3.723432 -0.443770 15 1 0 0.610621 -2.986558 0.025165 16 1 0 -3.071910 -1.880027 0.968746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.003658 3.096367 3.959267 2.148263 2.790944 8 H 2.640315 2.432624 3.691218 2.148263 3.067328 9 C 3.727598 4.077159 4.569910 2.514809 2.708485 10 H 4.075197 4.619116 4.778395 2.732978 2.545589 11 C 4.967682 5.075264 5.912914 3.875582 4.204707 12 H 5.087949 4.967682 6.108749 4.204707 4.756972 13 C 6.165121 6.367042 7.052906 4.967682 5.087949 14 H 6.367042 6.734949 7.150461 5.075264 4.967682 15 H 7.052906 7.150461 7.985489 5.912914 6.108749 16 H 3.815302 4.203143 4.558767 2.732978 2.845902 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 C 2.514809 2.732978 2.732978 1.540000 2.148263 12 H 2.708485 2.845902 2.545589 2.272510 3.067328 13 C 3.727598 3.815302 4.075197 2.509019 2.640315 14 H 4.077159 4.203143 4.619117 2.691159 2.432625 15 H 4.569911 4.558767 4.778395 3.490808 3.691218 16 H 2.148263 3.024610 2.468846 1.070000 1.747303 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 C 1.355200 2.105120 0.000000 14 H 2.105120 3.052261 1.070000 0.000000 15 H 2.105120 2.425200 1.070000 1.853294 0.000000 16 H 2.148263 2.790944 3.003658 3.096367 3.959267 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.318057 2.031847 -0.019730 2 1 0 -1.743479 2.861305 0.336303 3 1 0 -3.378048 2.124432 -0.132632 4 6 0 -1.703261 0.864042 -0.327666 5 1 0 -2.277839 0.034585 -0.683701 6 6 0 -0.177667 0.730789 -0.165171 7 1 0 0.304483 1.017901 -1.076213 8 1 0 0.153287 1.366606 0.629252 9 6 0 0.177667 -0.730789 0.165171 10 1 0 -0.153287 -1.366606 -0.629252 11 6 0 1.703261 -0.864042 0.327666 12 1 0 2.277839 -0.034585 0.683701 13 6 0 2.318057 -2.031847 0.019730 14 1 0 1.743479 -2.861305 -0.336303 15 1 0 3.378048 -2.124432 0.132632 16 1 0 -0.304483 -1.017901 1.076213 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753038 1.3077883 1.2564107 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458799922 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.36D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680294537 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. 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 5.213514 0.400332 0.393662 0.540405 -0.038773 -0.085311 2 H 0.400332 0.463262 -0.018968 -0.054113 0.001977 -0.001583 3 H 0.393662 -0.018968 0.465117 -0.051049 -0.001300 0.002666 4 C 0.540405 -0.054113 -0.051049 5.278820 0.398196 0.277539 5 H -0.038773 0.001977 -0.001300 0.398196 0.446657 -0.032422 6 C -0.085311 -0.001583 0.002666 0.277539 -0.032422 5.451121 7 H -0.001327 0.000271 -0.000059 -0.045504 0.001060 0.382889 8 H -0.000133 0.001584 0.000062 -0.045351 0.001724 0.392744 9 C 0.002974 0.000020 -0.000074 -0.079870 -0.002282 0.235494 10 H 0.000064 0.000001 0.000001 -0.001007 0.001669 -0.044334 11 C -0.000074 0.000000 0.000000 0.004563 0.000020 -0.079870 12 H 0.000000 0.000000 0.000000 0.000020 0.000001 -0.002282 13 C 0.000000 0.000000 0.000000 -0.000074 0.000000 0.002974 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000020 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000074 16 H 0.000133 0.000007 -0.000003 0.000297 0.000477 -0.046820 7 8 9 10 11 12 1 C -0.001327 -0.000133 0.002974 0.000064 -0.000074 0.000000 2 H 0.000271 0.001584 0.000020 0.000001 0.000000 0.000000 3 H -0.000059 0.000062 -0.000074 0.000001 0.000000 0.000000 4 C -0.045504 -0.045351 -0.079870 -0.001007 0.004563 0.000020 5 H 0.001060 0.001724 -0.002282 0.001669 0.000020 0.000001 6 C 0.382889 0.392744 0.235494 -0.044334 -0.079870 -0.002282 7 H 0.492632 -0.022753 -0.046820 -0.001510 0.000297 0.000477 8 H -0.022753 0.490198 -0.044334 0.003005 -0.001007 0.001669 9 C -0.046820 -0.044334 5.451121 0.392744 0.277539 -0.032422 10 H -0.001510 0.003005 0.392744 0.490198 -0.045351 0.001724 11 C 0.000297 -0.001007 0.277539 -0.045351 5.278820 0.398196 12 H 0.000477 0.001669 -0.032422 0.001724 0.398196 0.446657 13 C 0.000133 0.000064 -0.085311 -0.000133 0.540405 -0.038773 14 H 0.000007 0.000001 -0.001583 0.001584 -0.054113 0.001977 15 H -0.000003 0.000001 0.002666 0.000062 -0.051049 -0.001300 16 H 0.003303 -0.001510 0.382889 -0.022753 -0.045504 0.001060 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000133 2 H 0.000000 0.000000 0.000000 0.000007 3 H 0.000000 0.000000 0.000000 -0.000003 4 C -0.000074 0.000000 0.000000 0.000297 5 H 0.000000 0.000000 0.000000 0.000477 6 C 0.002974 0.000020 -0.000074 -0.046820 7 H 0.000133 0.000007 -0.000003 0.003303 8 H 0.000064 0.000001 0.000001 -0.001510 9 C -0.085311 -0.001583 0.002666 0.382889 10 H -0.000133 0.001584 0.000062 -0.022753 11 C 0.540405 -0.054113 -0.051049 -0.045504 12 H -0.038773 0.001977 -0.001300 0.001060 13 C 5.213514 0.400332 0.393662 -0.001327 14 H 0.400332 0.463262 -0.018968 0.000271 15 H 0.393662 -0.018968 0.465117 -0.000059 16 H -0.001327 0.000271 -0.000059 0.492632 Mulliken charges: 1 1 C -0.425466 2 H 0.207209 3 H 0.209944 4 C -0.222873 5 H 0.222995 6 C -0.452752 7 H 0.236906 8 H 0.224036 9 C -0.452752 10 H 0.224036 11 C -0.222873 12 H 0.222995 13 C -0.425466 14 H 0.207209 15 H 0.209944 16 H 0.236906 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008312 4 C 0.000122 6 C 0.008190 9 C 0.008190 11 C 0.000122 13 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= -38.0191 YY= -37.9458 ZZ= -41.6703 XY= 1.3124 XZ= 0.8659 YZ= 2.0484 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1926 YY= 1.2659 ZZ= -2.4585 XY= 1.3124 XZ= 0.8659 YZ= 2.0484 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= -680.5697 YYYY= -497.7687 ZZZZ= -70.3436 XXXY= 234.0365 XXXZ= -10.6035 YYYX= 245.0705 YYYZ= 29.9221 ZZZX= -28.2449 ZZZY= 14.8609 XXYY= -201.1470 XXZZ= -149.6773 YYZZ= -106.5685 XXYZ= 7.0355 YYXZ= -16.5793 ZZXY= 97.9401 N-N= 2.109458799922D+02 E-N=-9.599511003297D+02 KE= 2.311246841993D+02 Symmetry AG KE= 1.171338530635D+02 Symmetry AU KE= 1.139908311358D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016817730 -0.049956369 -0.013729329 2 1 -0.002921741 0.004087355 0.001530361 3 1 -0.001817861 0.005424536 0.001157138 4 6 -0.004290148 0.058506532 0.017451146 5 1 0.001889174 -0.004042521 -0.002230612 6 6 -0.031122728 -0.020341716 -0.002790483 7 1 0.006152409 0.002815866 -0.008694065 8 1 0.002699534 0.007412967 0.005249784 9 6 0.031122728 0.020341716 0.002790483 10 1 -0.002699534 -0.007412967 -0.005249784 11 6 0.004290148 -0.058506532 -0.017451146 12 1 -0.001889174 0.004042521 0.002230612 13 6 -0.016817730 0.049956369 0.013729329 14 1 0.002921741 -0.004087355 -0.001530361 15 1 0.001817861 -0.005424536 -0.001157138 16 1 -0.006152409 -0.002815866 0.008694065 ------------------------------------------------------------------- Cartesian Forces: Max 0.058506532 RMS 0.018709218 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 0.042840189 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=-1.52786259D-02 EMin= 2.36823990D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012025 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151541 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00011743 ClnCor: largest displacement from symmetrization is 2.08D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R2 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R3 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R4 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R5 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R6 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R7 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R8 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R9 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R10 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R11 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R12 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R13 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R14 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R15 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 A1 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A2 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A3 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A4 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A5 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A6 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A7 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A8 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 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 -0.00350 0.00000 -0.01233 -0.01261 1.89803 A12 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A13 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A14 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A15 1.91063 -0.00350 0.00000 -0.01233 -0.01261 1.89803 A16 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A17 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A18 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A19 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A20 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A21 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A22 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A23 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 -3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 D2 0.00000 -0.00053 0.00000 -0.01354 -0.01357 -0.01357 D3 0.00000 -0.00027 0.00000 -0.00546 -0.00543 -0.00542 D4 -3.14159 -0.00041 0.00000 -0.01074 -0.01078 3.13082 D5 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D6 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D7 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D8 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D9 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D10 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D11 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D14 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D15 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D19 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D20 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D21 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D22 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D23 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D24 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54206 D25 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D26 0.00000 0.00053 0.00000 0.01354 0.01357 0.01357 D27 3.14159 0.00041 0.00000 0.01074 0.01078 -3.13082 D28 3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 D29 0.00000 0.00027 0.00000 0.00546 0.00543 0.00542 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.103921 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207754D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.098131 1.168727 -0.125045 2 1 0 -4.565898 2.016194 0.261733 3 1 0 -6.159655 1.260473 -0.251276 4 6 0 -4.467240 0.056682 -0.429637 5 1 0 -5.025578 -0.779049 -0.807907 6 6 0 -2.961309 -0.132088 -0.286238 7 1 0 -2.476773 0.139129 -1.218293 8 1 0 -2.606820 0.533325 0.490497 9 6 0 -2.573545 -1.592165 0.071304 10 1 0 -2.928033 -2.257578 -0.705431 11 6 0 -1.067613 -1.780935 0.214703 12 1 0 -0.509275 -0.945204 0.592973 13 6 0 -0.436723 -2.892980 -0.089890 14 1 0 -0.968956 -3.740447 -0.476667 15 1 0 0.624801 -2.984726 0.036341 16 1 0 -3.058080 -1.863382 1.003359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072879 0.000000 3 H 1.072933 1.836941 0.000000 4 C 1.314322 2.080243 2.084512 0.000000 5 H 2.065283 3.028006 2.399087 1.073907 0.000000 6 C 2.506813 2.736804 3.488534 1.524476 2.225288 7 H 3.021056 3.174632 3.969402 2.142600 2.740050 8 H 2.643720 2.467634 3.701568 2.129553 3.042790 9 C 3.746279 4.126256 4.593668 2.560414 2.728853 10 H 4.097040 4.677941 4.798575 2.793031 2.568316 11 C 5.006097 5.163177 5.949470 3.917841 4.208919 12 H 5.103121 5.033467 6.124097 4.208919 4.731497 13 C 6.182833 6.424462 7.073130 5.006097 5.103121 14 H 6.424462 6.828041 7.211335 5.163177 5.033467 15 H 7.073130 7.211335 8.008326 5.949470 6.124097 16 H 3.824759 4.227840 4.577373 2.779542 2.885743 6 7 8 9 10 6 C 0.000000 7 H 1.084924 0.000000 8 H 1.082476 1.758484 0.000000 9 C 1.552424 2.160972 2.166688 0.000000 10 H 2.166688 2.492161 3.053288 1.082476 0.000000 11 C 2.560414 2.779542 2.793031 1.524476 2.129553 12 H 2.728853 2.885743 2.568316 2.225288 3.042790 13 C 3.746279 3.824759 4.097040 2.506813 2.643720 14 H 4.126256 4.227840 4.677941 2.736804 2.467634 15 H 4.593668 4.577373 4.798575 3.488534 3.701568 16 H 2.160972 3.046917 2.492161 1.084924 1.758484 11 12 13 14 15 11 C 0.000000 12 H 1.073907 0.000000 13 C 1.314322 2.065283 0.000000 14 H 2.080243 3.028006 1.072879 0.000000 15 H 2.084512 2.399087 1.072933 1.836941 0.000000 16 H 2.142600 2.740050 3.021056 3.174632 3.969402 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330704 2.030853 -0.017577 2 1 0 -1.798471 2.878321 0.369200 3 1 0 -3.392228 2.122600 -0.143808 4 6 0 -1.699814 0.918809 -0.322170 5 1 0 -2.258152 0.083078 -0.700440 6 6 0 -0.193882 0.730038 -0.178771 7 1 0 0.290653 1.001255 -1.110826 8 1 0 0.160607 1.395452 0.597964 9 6 0 0.193882 -0.730038 0.178771 10 1 0 -0.160607 -1.395452 -0.597964 11 6 0 1.699814 -0.918809 0.322170 12 1 0 2.258152 -0.083078 0.700440 13 6 0 2.330704 -2.030853 0.017577 14 1 0 1.798471 -2.878321 -0.369200 15 1 0 3.392228 -2.122600 0.143808 16 1 0 -0.290653 -1.001255 1.110826 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162842 1.2881836 1.2438668 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2487319865 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.17D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Antistructure1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000663 -0.000051 0.001163 Ang= -0.15 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688455770 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157975 -0.001606146 0.000554711 2 1 -0.001946398 0.002526828 0.000828154 3 1 0.000122265 0.002136995 0.000420582 4 6 0.006086103 -0.001981146 0.001161518 5 1 0.000596432 -0.002026340 -0.002083586 6 6 -0.005537109 -0.004489165 -0.000160707 7 1 0.001101541 0.000174798 -0.000378865 8 1 0.002871898 0.001442542 -0.000442898 9 6 0.005537109 0.004489165 0.000160707 10 1 -0.002871898 -0.001442542 0.000442898 11 6 -0.006086103 0.001981146 -0.001161518 12 1 -0.000596432 0.002026340 0.002083586 13 6 0.000157975 0.001606146 -0.000554711 14 1 0.001946398 -0.002526828 -0.000828154 15 1 -0.000122265 -0.002136995 -0.000420582 16 1 -0.001101541 -0.000174798 0.000378865 ------------------------------------------------------------------- Cartesian Forces: Max 0.006086103 RMS 0.002348744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004843767 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=-2.53124827D-03 EMin= 2.34634060D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693796 RMS(Int)= 0.00282821 Iteration 2 RMS(Cart)= 0.00384257 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R2 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R3 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R4 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R5 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R6 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R7 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R8 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 R9 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R10 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R11 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R12 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R13 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R14 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R15 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 A1 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A2 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A3 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A4 2.08347 0.00063 -0.00056 0.00559 0.00499 2.08847 A5 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A6 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A7 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A8 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 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 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A12 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A13 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A14 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A15 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A16 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A17 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A18 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A19 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A20 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A21 2.08347 0.00063 -0.00056 0.00559 0.00499 2.08847 A22 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A23 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A24 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 D1 3.13337 -0.00006 -0.00042 0.00167 0.00131 3.13468 D2 -0.01357 -0.00028 -0.00070 -0.01346 -0.01422 -0.02779 D3 -0.00542 -0.00018 -0.00028 -0.00290 -0.00312 -0.00855 D4 3.13082 -0.00041 -0.00055 -0.01804 -0.01865 3.11217 D5 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D6 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D7 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D8 1.54206 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D9 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D10 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D11 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D14 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D15 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D19 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D20 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D21 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D22 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D23 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D24 -1.54206 0.00108 0.00147 0.16575 0.16719 -1.37487 D25 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D26 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D27 -3.13082 0.00041 0.00055 0.01804 0.01865 -3.11217 D28 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 D29 0.00542 0.00018 0.00028 0.00290 0.00312 0.00855 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.222303 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.085666 1.138785 -0.093100 2 1 0 -4.583914 1.968385 0.371393 3 1 0 -6.144432 1.242117 -0.234771 4 6 0 -4.439422 0.057102 -0.469242 5 1 0 -4.980002 -0.755185 -0.925545 6 6 0 -2.945007 -0.145793 -0.335903 7 1 0 -2.467521 0.043039 -1.294428 8 1 0 -2.544271 0.568136 0.377151 9 6 0 -2.589846 -1.578460 0.120969 10 1 0 -2.990582 -2.292389 -0.592085 11 6 0 -1.095432 -1.781355 0.254307 12 1 0 -0.554852 -0.969068 0.710610 13 6 0 -0.449187 -2.863038 -0.121834 14 1 0 -0.950939 -3.692638 -0.586327 15 1 0 0.609579 -2.966370 0.019837 16 1 0 -3.067332 -1.767292 1.079494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075055 0.000000 3 H 1.073188 1.824860 0.000000 4 C 1.314973 2.092976 2.089569 0.000000 5 H 2.071534 3.042493 2.412941 1.077149 0.000000 6 C 2.508289 2.766953 3.488960 1.514008 2.204595 7 H 3.081968 3.310745 4.010029 2.137644 2.661915 8 H 2.646783 2.474040 3.713469 2.137552 3.062838 9 C 3.695723 4.076657 4.551625 2.538571 2.736022 10 H 4.051089 4.649859 4.750492 2.763030 2.536135 11 C 4.956801 5.122867 5.905335 3.884033 4.187476 12 H 5.061351 4.997704 6.084940 4.187476 4.722785 13 C 6.124732 6.378235 7.021458 4.956801 5.061351 14 H 6.378235 6.794330 7.172710 5.122867 4.997704 15 H 7.021458 7.172710 7.961963 5.905335 6.084940 16 H 3.727457 4.093497 4.500265 2.758555 2.950059 6 7 8 9 10 6 C 0.000000 7 H 1.087391 0.000000 8 H 1.085693 1.753794 0.000000 9 C 1.545124 2.155824 2.162310 0.000000 10 H 2.162310 2.494214 3.053067 1.085693 0.000000 11 C 2.538571 2.758555 2.763030 1.514008 2.137552 12 H 2.736022 2.950059 2.536135 2.204595 3.062838 13 C 3.695723 3.727457 4.051089 2.508289 2.646783 14 H 4.076657 4.093497 4.649859 2.766953 2.474040 15 H 4.551625 4.500265 4.750492 3.488960 3.713469 16 H 2.155824 3.045091 2.494214 1.087391 1.753794 11 12 13 14 15 11 C 0.000000 12 H 1.077149 0.000000 13 C 1.314973 2.071534 0.000000 14 H 2.092976 3.042493 1.075055 0.000000 15 H 2.089569 2.412941 1.073188 1.824860 0.000000 16 H 2.137644 2.661915 3.081968 3.310745 4.010029 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.318239 2.000912 0.014367 2 1 0 -1.816488 2.830511 0.478860 3 1 0 -3.377005 2.104244 -0.127304 4 6 0 -1.671995 0.919228 -0.361774 5 1 0 -2.212575 0.106942 -0.818077 6 6 0 -0.177581 0.716334 -0.228436 7 1 0 0.299905 0.905166 -1.186961 8 1 0 0.223155 1.430263 0.484618 9 6 0 0.177581 -0.716334 0.228436 10 1 0 -0.223155 -1.430263 -0.484618 11 6 0 1.671995 -0.919228 0.361774 12 1 0 2.212575 -0.106942 0.818077 13 6 0 2.318239 -2.000912 -0.014367 14 1 0 1.816488 -2.830511 -0.478860 15 1 0 3.377005 -2.104244 0.127304 16 1 0 -0.299905 -0.905166 1.186961 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869087 1.3081807 1.2699715 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9260056740 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Antistructure1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000511 -0.000201 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690495144 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000848234 0.000781919 0.001402467 2 1 -0.000114911 -0.000182806 -0.000252421 3 1 -0.000197344 -0.000046918 0.000371332 4 6 0.002205965 -0.001113102 -0.001176121 5 1 0.000144612 0.000553063 -0.000863949 6 6 -0.000858770 0.001083565 0.000247144 7 1 -0.000249545 -0.000621774 0.000250580 8 1 0.000175825 0.000356606 -0.001090860 9 6 0.000858770 -0.001083565 -0.000247144 10 1 -0.000175825 -0.000356606 0.001090860 11 6 -0.002205965 0.001113102 0.001176121 12 1 -0.000144612 -0.000553063 0.000863949 13 6 0.000848234 -0.000781919 -0.001402467 14 1 0.000114911 0.000182806 0.000252421 15 1 0.000197344 0.000046918 -0.000371332 16 1 0.000249545 0.000621774 -0.000250580 ------------------------------------------------------------------- Cartesian Forces: Max 0.002205965 RMS 0.000816020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001459736 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=-1.38465265D-03 EMin= 1.23155114D-03 Quartic linear search produced a step of 0.86698. Iteration 1 RMS(Cart)= 0.10845458 RMS(Int)= 0.03608760 Iteration 2 RMS(Cart)= 0.04752549 RMS(Int)= 0.00079847 Iteration 3 RMS(Cart)= 0.00110400 RMS(Int)= 0.00003916 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003915 ClnCor: largest displacement from symmetrization is 4.56D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R2 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R3 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R4 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R5 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R6 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R7 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R8 2.91986 0.00102 -0.01196 0.01194 -0.00003 2.91984 R9 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R10 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R11 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R12 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R13 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R14 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R15 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 A1 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A2 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A3 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A4 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A5 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A6 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A7 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A8 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 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 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A12 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A13 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A14 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A15 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A16 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A17 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A18 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A19 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A20 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A21 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A22 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A23 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A24 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 D1 3.13468 -0.00003 0.00113 -0.01128 -0.01014 3.12454 D2 -0.02779 0.00026 -0.01233 0.02984 0.01750 -0.01029 D3 -0.00855 0.00018 -0.00271 0.00281 0.00011 -0.00844 D4 3.11217 0.00048 -0.01617 0.04393 0.02775 3.13992 D5 -1.74661 -0.00084 -0.13204 -0.16496 -0.29701 -2.04362 D6 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D7 2.42967 -0.00080 -0.12850 -0.16485 -0.29335 2.13632 D8 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D9 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D10 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D11 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D14 -1.09590 -0.00003 -0.01576 0.00536 -0.01040 -1.10630 D15 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D19 1.09590 0.00003 0.01576 -0.00536 0.01040 1.10630 D20 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D21 -2.42967 0.00080 0.12850 0.16485 0.29335 -2.13632 D22 2.85337 0.00066 0.14838 0.12747 0.27583 3.12920 D23 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D24 -1.37487 0.00055 0.14495 0.12547 0.27042 -1.10445 D25 1.74661 0.00084 0.13204 0.16496 0.29701 2.04362 D26 0.02779 -0.00026 0.01233 -0.02984 -0.01750 0.01029 D27 -3.11217 -0.00048 0.01617 -0.04393 -0.02775 -3.13992 D28 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 D29 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.399706 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.059152 1.078577 -0.046975 2 1 0 -4.577507 1.837534 0.543427 3 1 0 -6.117785 1.197776 -0.180772 4 6 0 -4.399273 0.064076 -0.564921 5 1 0 -4.928848 -0.681063 -1.137060 6 6 0 -2.919172 -0.175215 -0.426790 7 1 0 -2.453319 -0.136748 -1.409179 8 1 0 -2.466307 0.610822 0.171249 9 6 0 -2.615681 -1.549038 0.211856 10 1 0 -3.068546 -2.335075 -0.386183 11 6 0 -1.135581 -1.788328 0.349987 12 1 0 -0.606005 -1.043190 0.922126 13 6 0 -0.475701 -2.802830 -0.167959 14 1 0 -0.957347 -3.561787 -0.758361 15 1 0 0.582931 -2.922029 -0.034163 16 1 0 -3.081535 -1.587505 1.194245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075440 0.000000 3 H 1.073691 1.818299 0.000000 4 C 1.316405 2.098894 2.094309 0.000000 5 H 2.074029 3.048083 2.420350 1.078436 0.000000 6 C 2.509137 2.782544 3.489520 1.505669 2.190699 7 H 3.181664 3.496088 4.088796 2.130690 2.549230 8 H 2.643721 2.469919 3.715067 2.139447 3.073230 9 C 3.597486 3.927794 4.468095 2.527196 2.814906 10 H 3.966181 4.533409 4.671304 2.749309 2.600056 11 C 4.875566 5.003114 5.832742 3.862660 4.222111 12 H 5.027083 4.920854 6.051283 4.222111 4.801911 13 C 6.007327 6.234088 6.916510 4.875566 5.027083 14 H 6.234088 6.629696 7.043945 5.003114 4.920854 15 H 6.916510 7.043945 7.867266 5.832742 6.051283 16 H 3.543951 3.793730 4.343648 2.749331 3.109532 6 7 8 9 10 6 C 0.000000 7 H 1.087928 0.000000 8 H 1.086549 1.748365 0.000000 9 C 1.545111 2.156080 2.165400 0.000000 10 H 2.165400 2.501533 3.058059 1.086549 0.000000 11 C 2.527196 2.749331 2.749309 1.505669 2.139447 12 H 2.814906 3.109532 2.600056 2.190699 3.073230 13 C 3.597486 3.543951 3.966181 2.509137 2.643721 14 H 3.927794 3.793730 4.533409 2.782544 2.469919 15 H 4.468095 4.343648 4.671304 3.489520 3.715067 16 H 2.156080 3.045845 2.501533 1.087928 1.748365 11 12 13 14 15 11 C 0.000000 12 H 1.078436 0.000000 13 C 1.316405 2.074029 0.000000 14 H 2.098894 3.048083 1.075440 0.000000 15 H 2.094309 2.420350 1.073691 1.818299 0.000000 16 H 2.130690 2.549230 3.181664 3.496088 4.088796 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.291725 1.940703 0.060492 2 1 0 -1.810080 2.699660 0.650894 3 1 0 -3.350358 2.059902 -0.073305 4 6 0 -1.631846 0.926202 -0.457454 5 1 0 -2.161421 0.181063 -1.029593 6 6 0 -0.151745 0.686912 -0.319323 7 1 0 0.314108 0.725378 -1.301712 8 1 0 0.301119 1.472948 0.278716 9 6 0 0.151745 -0.686912 0.319323 10 1 0 -0.301119 -1.472948 -0.278716 11 6 0 1.631846 -0.926202 0.457454 12 1 0 2.161421 -0.181063 1.029593 13 6 0 2.291725 -1.940703 -0.060492 14 1 0 1.810080 -2.699660 -0.650894 15 1 0 3.350358 -2.059902 0.073305 16 1 0 -0.314108 -0.725378 1.301712 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481249 1.3424842 1.3195702 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7512935461 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.37D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Antistructure1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000299 0.002927 -0.000583 Ang= 0.34 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692174744 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000497651 0.000395851 0.001687090 2 1 0.001185111 -0.000684610 -0.001061569 3 1 0.000064464 -0.000982097 -0.000523489 4 6 -0.002423035 -0.000599739 -0.000409627 5 1 -0.000129674 0.001407625 -0.000115195 6 6 0.003092869 0.004276703 -0.001261239 7 1 -0.000342968 -0.001171374 0.000793350 8 1 -0.001080328 -0.000526442 -0.000102501 9 6 -0.003092869 -0.004276703 0.001261239 10 1 0.001080328 0.000526442 0.000102501 11 6 0.002423035 0.000599739 0.000409627 12 1 0.000129674 -0.001407625 0.000115195 13 6 0.000497651 -0.000395851 -0.001687090 14 1 -0.001185111 0.000684610 0.001061569 15 1 -0.000064464 0.000982097 0.000523489 16 1 0.000342968 0.001171374 -0.000793350 ------------------------------------------------------------------- Cartesian Forces: Max 0.004276703 RMS 0.001427763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002317639 RMS 0.000813543 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=-1.11532471D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29900 -0.29900 Iteration 1 RMS(Cart)= 0.07699640 RMS(Int)= 0.00211504 Iteration 2 RMS(Cart)= 0.00283413 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003400 ClnCor: largest displacement from symmetrization is 9.57D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R2 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R3 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R4 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R5 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R6 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R7 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R8 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 R9 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R10 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R11 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R12 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R13 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R14 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R15 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 A1 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A2 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A3 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A4 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A5 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A6 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A7 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A8 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 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 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A12 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A13 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A14 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A15 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A16 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A17 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A18 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A19 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A20 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A21 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A22 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A23 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A24 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 D1 3.12454 0.00062 -0.00303 0.03422 0.03117 -3.12748 D2 -0.01029 0.00059 0.00523 0.01935 0.02460 0.01431 D3 -0.00844 0.00009 0.00003 0.00440 0.00441 -0.00403 D4 3.13992 0.00006 0.00830 -0.01047 -0.00216 3.13776 D5 -2.04362 -0.00062 -0.08881 -0.06133 -0.15015 -2.19377 D6 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13179 D7 2.13632 -0.00012 -0.08771 -0.05606 -0.14374 1.99257 D8 1.10445 -0.00064 -0.08086 -0.07555 -0.15644 0.94801 D9 -3.12920 0.00002 -0.08247 -0.06150 -0.14399 3.01000 D10 -0.99880 -0.00015 -0.07976 -0.07028 -0.15004 -1.14883 D11 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D14 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D15 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D19 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D20 0.99880 0.00015 0.07976 0.07028 0.15004 1.14883 D21 -2.13632 0.00012 0.08771 0.05606 0.14374 -1.99257 D22 3.12920 -0.00002 0.08247 0.06150 0.14399 -3.01000 D23 -0.00591 -0.00005 0.09042 0.04729 0.13770 0.13179 D24 -1.10445 0.00064 0.08086 0.07555 0.15644 -0.94801 D25 2.04362 0.00062 0.08881 0.06133 0.15015 2.19377 D26 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D27 -3.13992 -0.00006 -0.00830 0.01047 0.00216 -3.13776 D28 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 D29 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.201900 0.001800 NO RMS Displacement 0.077211 0.001200 NO Predicted change in Energy=-3.346151D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.044244 1.036967 -0.019338 2 1 0 -4.554187 1.755171 0.612775 3 1 0 -6.100398 1.172693 -0.155679 4 6 0 -4.386470 0.061043 -0.607544 5 1 0 -4.914825 -0.629804 -1.243901 6 6 0 -2.907225 -0.192672 -0.470640 7 1 0 -2.447268 -0.233600 -1.454276 8 1 0 -2.437299 0.619992 0.074456 9 6 0 -2.627628 -1.531581 0.255705 10 1 0 -3.097554 -2.344245 -0.289391 11 6 0 -1.148383 -1.785296 0.392610 12 1 0 -0.620028 -1.094449 1.028967 13 6 0 -0.490609 -2.761220 -0.195596 14 1 0 -0.980666 -3.479424 -0.827709 15 1 0 0.565545 -2.896946 -0.059255 16 1 0 -3.087585 -1.490652 1.239342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074960 0.000000 3 H 1.073532 1.822243 0.000000 4 C 1.315706 2.094607 2.092247 0.000000 5 H 2.072301 3.043914 2.416363 1.077673 0.000000 6 C 2.506498 2.771346 3.487087 1.507077 2.195330 7 H 3.227642 3.559075 4.124242 2.136416 2.508001 8 H 2.641747 2.461632 3.711702 2.139350 3.072164 9 C 3.537389 3.826470 4.420687 2.524912 2.879808 10 H 3.910899 4.443073 4.626425 2.747351 2.674485 11 C 4.828313 4.917609 5.794202 3.859338 4.266077 12 H 5.021510 4.875567 6.047956 4.266077 4.881301 13 C 5.932359 6.128941 6.851788 4.828313 5.021510 14 H 6.128941 6.499695 6.950214 4.917609 4.875567 15 H 6.851788 6.950214 7.810637 5.794202 6.047956 16 H 3.435353 3.616473 4.256353 2.739681 3.200994 6 7 8 9 10 6 C 0.000000 7 H 1.086635 0.000000 8 H 1.085533 1.750926 0.000000 9 C 1.548687 2.154372 2.167567 0.000000 10 H 2.167567 2.496928 3.058599 1.085533 0.000000 11 C 2.524912 2.739681 2.747351 1.507077 2.139350 12 H 2.879808 3.200994 2.674485 2.195330 3.072164 13 C 3.537389 3.435353 3.910899 2.506498 2.641747 14 H 3.826470 3.616473 4.443073 2.771346 2.461632 15 H 4.420687 4.256353 4.626425 3.487087 3.711702 16 H 2.154372 3.040684 2.496928 1.086635 1.750926 11 12 13 14 15 11 C 0.000000 12 H 1.077673 0.000000 13 C 1.315706 2.072301 0.000000 14 H 2.094607 3.043914 1.074960 0.000000 15 H 2.092247 2.416363 1.073532 1.822243 0.000000 16 H 2.136416 2.508001 3.227642 3.559075 4.124242 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276817 1.899094 0.088129 2 1 0 -1.786760 2.617298 0.720242 3 1 0 -3.332971 2.034820 -0.048212 4 6 0 -1.619044 0.923169 -0.500077 5 1 0 -2.147398 0.232322 -1.136434 6 6 0 -0.139799 0.669455 -0.363172 7 1 0 0.320158 0.628526 -1.346809 8 1 0 0.330127 1.482119 0.181923 9 6 0 0.139799 -0.669455 0.363172 10 1 0 -0.330127 -1.482119 -0.181923 11 6 0 1.619044 -0.923169 0.500077 12 1 0 2.147398 -0.232322 1.136434 13 6 0 2.276817 -1.899094 -0.088129 14 1 0 1.786760 -2.617298 -0.720242 15 1 0 3.332971 -2.034820 0.048212 16 1 0 -0.320158 -0.628526 1.346809 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220191 1.3653890 1.3484932 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1938092619 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.46D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Antistructure1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000426 0.000509 -0.001214 Ang= 0.16 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692458176 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000245489 0.001464959 -0.000074000 2 1 0.000367790 -0.000584276 0.000088663 3 1 -0.000070270 -0.000702950 0.000303549 4 6 -0.000763446 0.000128101 -0.002039638 5 1 -0.000124196 0.000012170 0.000845632 6 6 0.001218219 0.001947378 -0.000696634 7 1 -0.000424365 -0.000168018 0.000521094 8 1 -0.000534695 -0.000350611 0.000159015 9 6 -0.001218219 -0.001947378 0.000696634 10 1 0.000534695 0.000350611 -0.000159015 11 6 0.000763446 -0.000128101 0.002039638 12 1 0.000124196 -0.000012170 -0.000845632 13 6 0.000245489 -0.001464959 0.000074000 14 1 -0.000367790 0.000584276 -0.000088663 15 1 0.000070270 0.000702950 -0.000303549 16 1 0.000424365 0.000168018 -0.000521094 ------------------------------------------------------------------- Cartesian Forces: Max 0.002039638 RMS 0.000802424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002032722 RMS 0.000475287 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=-4.48878846D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86286 0.14354 -0.00640 Iteration 1 RMS(Cart)= 0.00877882 RMS(Int)= 0.00010047 Iteration 2 RMS(Cart)= 0.00013975 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003846 ClnCor: largest displacement from symmetrization is 1.40D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R2 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R3 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R4 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R5 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R6 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R7 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R8 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R9 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R10 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R11 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R12 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R13 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R14 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R15 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 A1 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A2 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A3 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A4 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A5 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A6 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A7 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A8 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 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 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A12 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A13 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A14 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A15 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A16 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A17 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A18 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A19 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A20 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A21 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A22 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A23 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A24 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 D1 -3.12748 -0.00057 -0.00434 -0.01681 -0.02114 3.13457 D2 0.01431 -0.00003 -0.00326 0.01205 0.00877 0.02308 D3 -0.00403 0.00030 -0.00060 0.00120 0.00061 -0.00342 D4 3.13776 0.00084 0.00047 0.03005 0.03051 -3.11491 D5 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D6 -0.13179 -0.00012 0.01695 -0.02347 -0.00653 -0.13832 D7 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D8 0.94801 0.00027 0.01972 -0.00253 0.01720 0.96521 D9 3.01000 0.00039 0.01798 0.00427 0.02226 3.03225 D10 -1.14883 0.00031 0.01887 -0.00048 0.01840 -1.13043 D11 1.01051 0.00018 -0.00095 0.00518 0.00424 1.01475 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D14 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D15 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.01051 -0.00018 0.00095 -0.00518 -0.00424 -1.01475 D19 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D20 1.14883 -0.00031 -0.01887 0.00048 -0.01840 1.13043 D21 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D22 -3.01000 -0.00039 -0.01798 -0.00427 -0.02226 -3.03225 D23 0.13179 0.00012 -0.01695 0.02347 0.00653 0.13832 D24 -0.94801 -0.00027 -0.01972 0.00253 -0.01720 -0.96521 D25 2.19377 0.00025 -0.01869 0.03027 0.01159 2.20536 D26 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D27 -3.13776 -0.00084 -0.00047 -0.03005 -0.03051 3.11491 D28 3.12748 0.00057 0.00434 0.01681 0.02114 -3.13457 D29 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.023953 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.020934D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.039941 1.038004 -0.024190 2 1 0 -4.545347 1.750763 0.610241 3 1 0 -6.099452 1.162157 -0.143004 4 6 0 -4.383538 0.064621 -0.619180 5 1 0 -4.915903 -0.634083 -1.242466 6 6 0 -2.903446 -0.191456 -0.473075 7 1 0 -2.436879 -0.235744 -1.452295 8 1 0 -2.438406 0.619795 0.076991 9 6 0 -2.631407 -1.532797 0.258141 10 1 0 -3.096447 -2.344048 -0.291925 11 6 0 -1.151315 -1.788874 0.404246 12 1 0 -0.618950 -1.090170 1.027532 13 6 0 -0.494912 -2.762257 -0.190744 14 1 0 -0.989506 -3.475016 -0.825175 15 1 0 0.564598 -2.886410 -0.071930 16 1 0 -3.097975 -1.488509 1.237361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074779 0.000000 3 H 1.073356 1.824576 0.000000 4 C 1.316189 2.093020 2.091815 0.000000 5 H 2.072548 3.042585 2.415798 1.077072 0.000000 6 C 2.505530 2.764349 3.486497 1.509170 2.199514 7 H 3.230767 3.556108 4.133136 2.138641 2.519576 8 H 2.636877 2.450029 3.707534 2.139255 3.074275 9 C 3.534086 3.816924 4.410332 2.528122 2.877226 10 H 3.909875 4.436292 4.618840 2.750524 2.671690 11 C 4.826614 4.908249 5.787238 3.863950 4.268175 12 H 5.018008 4.864321 6.039787 4.268175 4.881056 13 C 5.926805 6.116776 6.842088 4.826614 5.018008 14 H 6.116776 6.481757 6.933993 4.908249 4.864321 15 H 6.842088 6.933993 7.797789 5.787238 6.039787 16 H 3.427246 3.602922 4.235599 2.740735 3.191308 6 7 8 9 10 6 C 0.000000 7 H 1.085596 0.000000 8 H 1.084879 1.752331 0.000000 9 C 1.551734 2.155407 2.168805 0.000000 10 H 2.168805 2.495282 3.058346 1.084879 0.000000 11 C 2.528122 2.740735 2.750524 1.509170 2.139255 12 H 2.877226 3.191308 2.671690 2.199514 3.074275 13 C 3.534086 3.427246 3.909875 2.505530 2.636877 14 H 3.816924 3.602922 4.436292 2.764349 2.450029 15 H 4.410332 4.235599 4.618840 3.486497 3.707534 16 H 2.155407 3.039855 2.495282 1.085596 1.752331 11 12 13 14 15 11 C 0.000000 12 H 1.077072 0.000000 13 C 1.316189 2.072548 0.000000 14 H 2.093020 3.042585 1.074779 0.000000 15 H 2.091815 2.415798 1.073356 1.824576 0.000000 16 H 2.138641 2.519576 3.230767 3.556108 4.133136 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.272515 1.900130 0.083277 2 1 0 -1.777920 2.612889 0.717708 3 1 0 -3.332025 2.024283 -0.035537 4 6 0 -1.616112 0.926747 -0.511713 5 1 0 -2.148476 0.228043 -1.134999 6 6 0 -0.136020 0.670671 -0.365608 7 1 0 0.330548 0.626382 -1.344828 8 1 0 0.329020 1.481921 0.184458 9 6 0 0.136020 -0.670671 0.365608 10 1 0 -0.329020 -1.481921 -0.184458 11 6 0 1.616112 -0.926747 0.511713 12 1 0 2.148476 -0.228043 1.134999 13 6 0 2.272515 -1.900130 -0.083277 14 1 0 1.777920 -2.612889 -0.717708 15 1 0 3.332025 -2.024283 0.035537 16 1 0 -0.330548 -0.626382 1.344828 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947185 1.3670196 1.3503300 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1578615216 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.52D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Antistructure1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000070 0.001165 0.000470 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692520657 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021734 -0.000165567 0.000308311 2 1 0.000050110 0.000025886 -0.000224512 3 1 0.000022275 0.000184709 -0.000251316 4 6 -0.000088934 -0.000522647 0.000804855 5 1 0.000137172 0.000223866 -0.000177236 6 6 0.000173525 0.000754273 -0.000793934 7 1 0.000065141 0.000027023 0.000043489 8 1 -0.000175171 -0.000011017 0.000004507 9 6 -0.000173525 -0.000754273 0.000793934 10 1 0.000175171 0.000011017 -0.000004507 11 6 0.000088934 0.000522647 -0.000804855 12 1 -0.000137172 -0.000223866 0.000177236 13 6 0.000021734 0.000165567 -0.000308311 14 1 -0.000050110 -0.000025886 0.000224512 15 1 -0.000022275 -0.000184709 0.000251316 16 1 -0.000065141 -0.000027023 -0.000043489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000804855 RMS 0.000327272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552715 RMS 0.000150748 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 2.3427D-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=-5.94957825D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75796 0.28975 -0.14796 0.10026 Iteration 1 RMS(Cart)= 0.01253630 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00008711 RMS(Int)= 0.00001257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001257 ClnCor: largest displacement from symmetrization is 2.69D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R2 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R3 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R4 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R5 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R6 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R7 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R8 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R9 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R10 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R11 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R12 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R13 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R14 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R15 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 A1 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A2 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A3 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A4 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A5 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A6 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A7 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A8 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 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 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A12 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A13 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A14 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A15 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A16 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A17 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A18 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A19 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A20 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A21 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A22 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A23 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A24 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 D1 3.13457 0.00032 0.00762 -0.00052 0.00711 -3.14151 D2 0.02308 0.00003 -0.00270 -0.00201 -0.00471 0.01837 D3 -0.00342 -0.00013 0.00005 0.00059 0.00065 -0.00277 D4 -3.11491 -0.00041 -0.01027 -0.00090 -0.01117 -3.12608 D5 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D6 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D7 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D8 0.96521 -0.00012 0.01549 -0.00034 0.01515 0.98036 D9 3.03225 -0.00009 0.01540 -0.00068 0.01471 3.04697 D10 -1.13043 -0.00012 0.01513 -0.00144 0.01370 -1.11674 D11 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D14 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D15 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D19 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D20 1.13043 0.00012 -0.01513 0.00144 -0.01370 1.11674 D21 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D22 -3.03225 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D23 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D24 -0.96521 0.00012 -0.01549 0.00034 -0.01515 -0.98036 D25 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D26 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D27 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D28 -3.13457 -0.00032 -0.00762 0.00052 -0.00711 3.14151 D29 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.030794 0.001800 NO RMS Displacement 0.012525 0.001200 NO Predicted change in Energy=-1.468037D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.043558 1.043504 -0.026122 2 1 0 -4.547414 1.763633 0.598480 3 1 0 -6.102282 1.169959 -0.149665 4 6 0 -4.388132 0.062545 -0.609785 5 1 0 -4.920056 -0.639970 -1.228824 6 6 0 -2.906773 -0.188166 -0.466745 7 1 0 -2.439908 -0.219449 -1.446265 8 1 0 -2.447175 0.620113 0.091936 9 6 0 -2.628080 -1.536087 0.251810 10 1 0 -3.087678 -2.344366 -0.306871 11 6 0 -1.146721 -1.786798 0.394851 12 1 0 -0.614797 -1.084283 1.013890 13 6 0 -0.491295 -2.767757 -0.188812 14 1 0 -0.987439 -3.487886 -0.813414 15 1 0 0.567429 -2.894212 -0.065269 16 1 0 -3.094945 -1.504804 1.231331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074650 0.000000 3 H 1.073382 1.824770 0.000000 4 C 1.316254 2.092600 2.091981 0.000000 5 H 2.072638 3.042237 2.416213 1.076884 0.000000 6 C 2.505396 2.763317 3.486591 1.509219 2.199590 7 H 3.223484 3.543328 4.126089 2.138877 2.524926 8 H 2.633325 2.444427 3.704120 2.137898 3.073655 9 C 3.544866 3.833037 4.421985 2.528983 2.872013 10 H 3.921983 4.452656 4.632821 2.752483 2.666941 11 C 4.834581 4.920542 5.796248 3.864727 4.264926 12 H 5.022253 4.873260 6.045490 4.264926 4.874672 13 C 5.939299 6.132326 6.854948 4.834581 5.022253 14 H 6.132326 6.499639 6.949654 4.920542 4.873260 15 H 6.854948 6.949654 7.810867 5.796248 6.045490 16 H 3.445599 3.632195 4.255065 2.742011 3.182975 6 7 8 9 10 6 C 0.000000 7 H 1.085543 0.000000 8 H 1.084744 1.752422 0.000000 9 C 1.552702 2.156944 2.169674 0.000000 10 H 2.169674 2.496617 3.058991 1.084744 0.000000 11 C 2.528983 2.742011 2.752483 1.509219 2.137898 12 H 2.872013 3.182975 2.666941 2.199590 3.073655 13 C 3.544866 3.445599 3.921983 2.505396 2.633325 14 H 3.833037 3.632195 4.452656 2.763317 2.444427 15 H 4.421985 4.255065 4.632821 3.486591 3.704120 16 H 2.156944 3.041502 2.496617 1.085543 1.752422 11 12 13 14 15 11 C 0.000000 12 H 1.076884 0.000000 13 C 1.316254 2.072638 0.000000 14 H 2.092600 3.042237 1.074650 0.000000 15 H 2.091981 2.416213 1.073382 1.824770 0.000000 16 H 2.138877 2.524926 3.223484 3.543328 4.126089 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276132 1.905630 0.081345 2 1 0 -1.779987 2.625759 0.705947 3 1 0 -3.334855 2.032085 -0.042198 4 6 0 -1.620706 0.924672 -0.502318 5 1 0 -2.152629 0.222156 -1.121357 6 6 0 -0.139347 0.673961 -0.359277 7 1 0 0.327518 0.642677 -1.338798 8 1 0 0.320251 1.482240 0.199404 9 6 0 0.139347 -0.673961 0.359277 10 1 0 -0.320251 -1.482240 -0.199404 11 6 0 1.620706 -0.924672 0.502318 12 1 0 2.152629 -0.222156 1.121357 13 6 0 2.276132 -1.905630 -0.081345 14 1 0 1.779987 -2.625759 -0.705947 15 1 0 3.334855 -2.032085 0.042198 16 1 0 -0.327518 -0.642677 1.338798 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364503 1.3627371 1.3452940 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0628340686 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Antistructure1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000071 -0.000562 -0.000071 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692534466 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042461 -0.000151798 -0.000029730 2 1 -0.000011727 0.000006104 -0.000005454 3 1 0.000008269 0.000018522 -0.000011801 4 6 0.000094919 0.000134720 0.000119095 5 1 0.000013692 -0.000027492 -0.000033052 6 6 -0.000224171 0.000107850 -0.000002560 7 1 0.000015489 -0.000088729 -0.000013879 8 1 0.000033751 -0.000009309 0.000023834 9 6 0.000224171 -0.000107850 0.000002560 10 1 -0.000033751 0.000009309 -0.000023834 11 6 -0.000094919 -0.000134720 -0.000119095 12 1 -0.000013692 0.000027492 0.000033052 13 6 -0.000042461 0.000151798 0.000029730 14 1 0.000011727 -0.000006104 0.000005454 15 1 -0.000008269 -0.000018522 0.000011801 16 1 -0.000015489 0.000088729 0.000013879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224171 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 0.000151905 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=-3.18220981D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83867 0.11383 0.06681 -0.02055 0.00124 Iteration 1 RMS(Cart)= 0.00325353 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 ClnCor: largest displacement from symmetrization is 1.02D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R2 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R3 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R4 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R5 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R6 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R7 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R8 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R9 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R10 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R11 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R12 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R13 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R14 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R15 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A1 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A2 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A3 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A4 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A5 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A6 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A7 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A8 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 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 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A12 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A13 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A14 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A15 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A16 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A17 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A18 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A19 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A20 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A21 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A22 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A23 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A24 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 D1 -3.14151 0.00000 0.00047 -0.00037 0.00010 -3.14141 D2 0.01837 0.00001 0.00080 -0.00010 0.00069 0.01906 D3 -0.00277 -0.00002 -0.00005 -0.00049 -0.00054 -0.00331 D4 -3.12608 -0.00002 0.00028 -0.00022 0.00006 -3.12603 D5 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D6 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D7 2.00725 0.00000 -0.00596 0.00006 -0.00591 2.00135 D8 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D9 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D10 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D11 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D14 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D15 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D19 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D20 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D21 -2.00725 0.00000 0.00596 -0.00006 0.00591 -2.00135 D22 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D23 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D24 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D25 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D26 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D27 3.12608 0.00002 -0.00028 0.00022 -0.00006 3.12603 D28 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 D29 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.008525 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-8.078645D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.042807 1.041721 -0.025059 2 1 0 -4.547020 1.760199 0.601718 3 1 0 -6.101440 1.168658 -0.148869 4 6 0 -4.387089 0.062698 -0.611360 5 1 0 -4.918696 -0.638152 -1.232623 6 6 0 -2.906186 -0.188901 -0.468400 7 1 0 -2.439766 -0.223960 -1.448023 8 1 0 -2.445108 0.620180 0.087945 9 6 0 -2.628667 -1.535352 0.253466 10 1 0 -3.089745 -2.344433 -0.302879 11 6 0 -1.147764 -1.786951 0.396426 12 1 0 -0.616157 -1.086101 1.017688 13 6 0 -0.492046 -2.765974 -0.189876 14 1 0 -0.987833 -3.484452 -0.816652 15 1 0 0.566587 -2.892911 -0.066065 16 1 0 -3.095088 -1.500293 1.233089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074646 0.000000 3 H 1.073380 1.824698 0.000000 4 C 1.316131 2.092521 2.091899 0.000000 5 H 2.072580 3.042209 2.416189 1.076924 0.000000 6 C 2.505221 2.763418 3.486361 1.508912 2.199104 7 H 3.225306 3.546667 4.127353 2.138749 2.522508 8 H 2.634105 2.445740 3.704818 2.138014 3.073424 9 C 3.542168 3.829101 4.419694 2.528584 2.873614 10 H 3.918887 4.448589 4.629885 2.751825 2.668497 11 C 4.832225 4.917252 5.794125 3.863944 4.265380 12 H 5.020973 4.870948 6.044263 4.265380 4.876104 13 C 5.935919 6.128269 6.851884 4.832225 5.020973 14 H 6.128269 6.495071 6.945959 4.917252 4.870948 15 H 6.851884 6.945959 7.808059 5.794125 6.044263 16 H 3.440695 3.624575 4.251030 2.741204 3.185681 6 7 8 9 10 6 C 0.000000 7 H 1.085559 0.000000 8 H 1.084769 1.752655 0.000000 9 C 1.552751 2.156500 2.169656 0.000000 10 H 2.169656 2.496043 3.058959 1.084769 0.000000 11 C 2.528584 2.741204 2.751825 1.508912 2.138014 12 H 2.873614 3.185681 2.668497 2.199104 3.073424 13 C 3.542168 3.440695 3.918887 2.505221 2.634105 14 H 3.829101 3.624575 4.448589 2.763418 2.445740 15 H 4.419694 4.251030 4.629885 3.486361 3.704818 16 H 2.156500 3.040860 2.496043 1.085559 1.752655 11 12 13 14 15 11 C 0.000000 12 H 1.076924 0.000000 13 C 1.316131 2.072580 0.000000 14 H 2.092521 3.042209 1.074646 0.000000 15 H 2.091899 2.416189 1.073380 1.824698 0.000000 16 H 2.138749 2.522508 3.225306 3.546667 4.127353 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.275381 1.903848 0.082408 2 1 0 -1.779594 2.622325 0.709185 3 1 0 -3.334013 2.030785 -0.041402 4 6 0 -1.619663 0.924825 -0.503893 5 1 0 -2.151269 0.223974 -1.125155 6 6 0 -0.138760 0.673225 -0.360933 7 1 0 0.327661 0.638166 -1.340556 8 1 0 0.322319 1.482306 0.195412 9 6 0 0.138760 -0.673225 0.360933 10 1 0 -0.322319 -1.482306 -0.195412 11 6 0 1.619663 -0.924825 0.503893 12 1 0 2.151269 -0.223974 1.125155 13 6 0 2.275381 -1.903848 -0.082408 14 1 0 1.779594 -2.622325 -0.709185 15 1 0 3.334013 -2.030785 0.041402 16 1 0 -0.327661 -0.638166 1.340556 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053289 1.3639168 1.3466842 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0977081236 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Antistructure1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 0.000051 -0.000028 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535279 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021255 0.000016047 -0.000004236 2 1 0.000000966 0.000005947 0.000002553 3 1 0.000001434 -0.000003069 0.000006755 4 6 0.000021418 -0.000017117 0.000004472 5 1 -0.000003443 -0.000000902 -0.000009665 6 6 -0.000036226 0.000059152 -0.000040714 7 1 0.000003337 0.000000127 0.000001684 8 1 0.000012016 -0.000015736 0.000001843 9 6 0.000036226 -0.000059152 0.000040714 10 1 -0.000012016 0.000015736 -0.000001843 11 6 -0.000021418 0.000017117 -0.000004472 12 1 0.000003443 0.000000902 0.000009665 13 6 0.000021255 -0.000016047 0.000004236 14 1 -0.000000966 -0.000005947 -0.000002553 15 1 -0.000001434 0.000003069 -0.000006755 16 1 -0.000003337 -0.000000127 -0.000001684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059152 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 0.000059774 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= -8.12D-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=-1.52205246D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99728 0.00088 0.00207 0.00117 -0.00141 Iteration 1 RMS(Cart)= 0.00017136 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 9.46D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R2 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R3 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R4 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R5 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R6 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R7 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R8 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R9 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R10 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R11 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R12 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R13 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R14 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R15 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A1 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A2 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A3 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A4 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A5 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A6 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A7 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A8 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 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 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A12 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A13 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A14 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A15 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A16 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A17 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A18 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A19 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A20 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A21 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A22 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A23 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 -3.14141 0.00000 0.00003 0.00013 0.00015 -3.14126 D2 0.01906 0.00000 0.00004 -0.00002 0.00002 0.01908 D3 -0.00331 0.00001 0.00001 0.00028 0.00028 -0.00303 D4 -3.12603 0.00001 0.00002 0.00013 0.00015 -3.12588 D5 -2.18560 0.00000 -0.00025 -0.00002 -0.00027 -2.18587 D6 -0.11820 0.00001 -0.00023 0.00006 -0.00017 -0.11836 D7 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D8 0.97417 0.00000 -0.00023 -0.00017 -0.00040 0.97377 D9 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D10 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D11 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D14 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D15 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D19 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D20 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D21 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D22 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D23 0.11820 -0.00001 0.00023 -0.00006 0.00017 0.11836 D24 -0.97417 0.00000 0.00023 0.00017 0.00040 -0.97377 D25 2.18560 0.00000 0.00025 0.00002 0.00027 2.18587 D26 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D27 3.12603 -0.00001 -0.00002 -0.00013 -0.00015 3.12588 D28 3.14141 0.00000 -0.00003 -0.00013 -0.00015 3.14126 D29 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000465 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.037000D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0856 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0848 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5528 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.5089 -DE/DX = 0.0 ! ! R11 R(9,16) 1.0856 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0769 -DE/DX = 0.0 ! ! R13 R(11,13) 1.3161 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0746 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3095 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8227 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8675 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6797 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8058 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5065 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9726 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9612 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3488 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.715 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3445 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4122 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4122 -DE/DX = 0.0 ! ! A14 A(6,9,11) 111.3488 -DE/DX = 0.0 ! ! A15 A(6,9,16) 108.3445 -DE/DX = 0.0 ! ! A16 A(10,9,11) 109.9612 -DE/DX = 0.0 ! ! A17 A(10,9,16) 107.715 -DE/DX = 0.0 ! ! A18 A(11,9,16) 109.9726 -DE/DX = 0.0 ! ! A19 A(9,11,12) 115.5065 -DE/DX = 0.0 ! ! A20 A(9,11,13) 124.8058 -DE/DX = 0.0 ! ! A21 A(12,11,13) 119.6797 -DE/DX = 0.0 ! ! A22 A(11,13,14) 121.8227 -DE/DX = 0.0 ! ! A23 A(11,13,15) 121.8675 -DE/DX = 0.0 ! ! A24 A(14,13,15) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9897 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.0921 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1899 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.1081 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -125.2257 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -6.7722 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.6688 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 55.8156 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 174.2692 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.2899 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.2398 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 180.0 -DE/DX = 0.0 ! ! D13 D(4,6,9,16) -58.9374 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.8228 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 58.9374 -DE/DX = 0.0 ! ! D16 D(7,6,9,16) 180.0 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -58.2398 -DE/DX = 0.0 ! ! D19 D(8,6,9,16) 62.8228 -DE/DX = 0.0 ! ! D20 D(6,9,11,12) 64.2899 -DE/DX = 0.0 ! ! D21 D(6,9,11,13) -114.6688 -DE/DX = 0.0 ! ! D22 D(10,9,11,12) -174.2692 -DE/DX = 0.0 ! ! D23 D(10,9,11,13) 6.7722 -DE/DX = 0.0 ! ! D24 D(16,9,11,12) -55.8156 -DE/DX = 0.0 ! ! D25 D(16,9,11,13) 125.2257 -DE/DX = 0.0 ! ! D26 D(9,11,13,14) -1.0921 -DE/DX = 0.0 ! ! D27 D(9,11,13,15) 179.1081 -DE/DX = 0.0 ! ! D28 D(12,11,13,14) 179.9897 -DE/DX = 0.0 ! ! D29 D(12,11,13,15) 0.1899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.042807 1.041721 -0.025059 2 1 0 -4.547020 1.760199 0.601718 3 1 0 -6.101440 1.168658 -0.148869 4 6 0 -4.387089 0.062698 -0.611360 5 1 0 -4.918696 -0.638152 -1.232623 6 6 0 -2.906186 -0.188901 -0.468400 7 1 0 -2.439766 -0.223960 -1.448023 8 1 0 -2.445108 0.620180 0.087945 9 6 0 -2.628667 -1.535352 0.253466 10 1 0 -3.089745 -2.344433 -0.302879 11 6 0 -1.147764 -1.786951 0.396426 12 1 0 -0.616157 -1.086101 1.017688 13 6 0 -0.492046 -2.765974 -0.189876 14 1 0 -0.987833 -3.484452 -0.816652 15 1 0 0.566587 -2.892911 -0.066065 16 1 0 -3.095088 -1.500293 1.233089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074646 0.000000 3 H 1.073380 1.824698 0.000000 4 C 1.316131 2.092521 2.091899 0.000000 5 H 2.072580 3.042209 2.416189 1.076924 0.000000 6 C 2.505221 2.763418 3.486361 1.508912 2.199104 7 H 3.225306 3.546667 4.127353 2.138749 2.522508 8 H 2.634105 2.445740 3.704818 2.138014 3.073424 9 C 3.542168 3.829101 4.419694 2.528584 2.873614 10 H 3.918887 4.448589 4.629885 2.751825 2.668497 11 C 4.832225 4.917252 5.794125 3.863944 4.265380 12 H 5.020973 4.870948 6.044263 4.265380 4.876104 13 C 5.935919 6.128269 6.851884 4.832225 5.020973 14 H 6.128269 6.495071 6.945959 4.917252 4.870948 15 H 6.851884 6.945959 7.808059 5.794125 6.044263 16 H 3.440695 3.624575 4.251030 2.741204 3.185681 6 7 8 9 10 6 C 0.000000 7 H 1.085559 0.000000 8 H 1.084769 1.752655 0.000000 9 C 1.552751 2.156500 2.169656 0.000000 10 H 2.169656 2.496043 3.058959 1.084769 0.000000 11 C 2.528584 2.741204 2.751825 1.508912 2.138014 12 H 2.873614 3.185681 2.668497 2.199104 3.073424 13 C 3.542168 3.440695 3.918887 2.505221 2.634105 14 H 3.829101 3.624575 4.448589 2.763418 2.445740 15 H 4.419694 4.251030 4.629885 3.486361 3.704818 16 H 2.156500 3.040860 2.496043 1.085559 1.752655 11 12 13 14 15 11 C 0.000000 12 H 1.076924 0.000000 13 C 1.316131 2.072580 0.000000 14 H 2.092521 3.042209 1.074646 0.000000 15 H 2.091899 2.416189 1.073380 1.824698 0.000000 16 H 2.138749 2.522508 3.225306 3.546667 4.127353 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.275381 1.903848 0.082408 2 1 0 -1.779594 2.622325 0.709185 3 1 0 -3.334013 2.030785 -0.041402 4 6 0 -1.619663 0.924825 -0.503893 5 1 0 -2.151269 0.223974 -1.125155 6 6 0 -0.138760 0.673225 -0.360933 7 1 0 0.327661 0.638166 -1.340556 8 1 0 0.322319 1.482306 0.195412 9 6 0 0.138760 -0.673225 0.360933 10 1 0 -0.322319 -1.482306 -0.195412 11 6 0 1.619663 -0.924825 0.503893 12 1 0 2.151269 -0.223974 1.125155 13 6 0 2.275381 -1.903848 -0.082408 14 1 0 1.779594 -2.622325 -0.709185 15 1 0 3.334013 -2.030785 0.041402 16 1 0 -0.327661 -0.638166 1.340556 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053289 1.3639168 1.3466842 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. 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 5.195556 0.399805 0.396010 0.544571 -0.040980 -0.080102 2 H 0.399805 0.469531 -0.021668 -0.054808 0.002310 -0.001951 3 H 0.396010 -0.021668 0.466151 -0.051141 -0.002115 0.002628 4 C 0.544571 -0.054808 -0.051141 5.268853 0.398238 0.273842 5 H -0.040980 0.002310 -0.002115 0.398238 0.459301 -0.040147 6 C -0.080102 -0.001951 0.002628 0.273842 -0.040147 5.462989 7 H 0.000950 0.000058 -0.000059 -0.045509 -0.000553 0.382656 8 H 0.001785 0.002263 0.000055 -0.049643 0.002211 0.391661 9 C 0.000763 0.000056 -0.000070 -0.082180 -0.000137 0.234554 10 H 0.000182 0.000003 0.000000 -0.000107 0.001403 -0.043498 11 C -0.000055 -0.000001 0.000001 0.004460 -0.000032 -0.082180 12 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000137 13 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000763 14 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 16 H 0.000918 0.000062 -0.000010 0.000959 0.000209 -0.049134 7 8 9 10 11 12 1 C 0.000950 0.001785 0.000763 0.000182 -0.000055 0.000002 2 H 0.000058 0.002263 0.000056 0.000003 -0.000001 0.000000 3 H -0.000059 0.000055 -0.000070 0.000000 0.000001 0.000000 4 C -0.045509 -0.049643 -0.082180 -0.000107 0.004460 -0.000032 5 H -0.000553 0.002211 -0.000137 0.001403 -0.000032 0.000000 6 C 0.382656 0.391661 0.234554 -0.043498 -0.082180 -0.000137 7 H 0.500985 -0.022574 -0.049134 -0.001045 0.000959 0.000209 8 H -0.022574 0.499274 -0.043498 0.002813 -0.000107 0.001403 9 C -0.049134 -0.043498 5.462989 0.391661 0.273842 -0.040147 10 H -0.001045 0.002813 0.391661 0.499274 -0.049643 0.002211 11 C 0.000959 -0.000107 0.273842 -0.049643 5.268853 0.398238 12 H 0.000209 0.001403 -0.040147 0.002211 0.398238 0.459301 13 C 0.000918 0.000182 -0.080102 0.001785 0.544571 -0.040980 14 H 0.000062 0.000003 -0.001951 0.002263 -0.054808 0.002310 15 H -0.000010 0.000000 0.002628 0.000055 -0.051141 -0.002115 16 H 0.003368 -0.001045 0.382656 -0.022574 -0.045509 -0.000553 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000918 2 H 0.000000 0.000000 0.000000 0.000062 3 H 0.000000 0.000000 0.000000 -0.000010 4 C -0.000055 -0.000001 0.000001 0.000959 5 H 0.000002 0.000000 0.000000 0.000209 6 C 0.000763 0.000056 -0.000070 -0.049134 7 H 0.000918 0.000062 -0.000010 0.003368 8 H 0.000182 0.000003 0.000000 -0.001045 9 C -0.080102 -0.001951 0.002628 0.382656 10 H 0.001785 0.002263 0.000055 -0.022574 11 C 0.544571 -0.054808 -0.051141 -0.045509 12 H -0.040980 0.002310 -0.002115 -0.000553 13 C 5.195556 0.399805 0.396010 0.000950 14 H 0.399805 0.469531 -0.021668 0.000058 15 H 0.396010 -0.021668 0.466151 -0.000059 16 H 0.000950 0.000058 -0.000059 0.500985 Mulliken charges: 1 1 C -0.419405 2 H 0.204339 3 H 0.210218 4 C -0.207448 5 H 0.220290 6 C -0.451931 7 H 0.228721 8 H 0.215216 9 C -0.451931 10 H 0.215216 11 C -0.207448 12 H 0.220290 13 C -0.419405 14 H 0.204339 15 H 0.210218 16 H 0.228721 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004848 4 C 0.012842 6 C -0.007994 9 C -0.007994 11 C 0.012842 13 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= -37.8888 YY= -39.2663 ZZ= -40.0318 XY= 0.3501 XZ= 0.7852 YZ= 3.0828 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1735 YY= -0.2040 ZZ= -0.9695 XY= 0.3501 XZ= 0.7852 YZ= 3.0828 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= -648.5860 YYYY= -472.4097 ZZZZ= -95.8378 XXXY= 211.5810 XXXZ= -12.7186 YYYX= 236.8035 YYYZ= 38.6888 ZZZX= -26.2757 ZZZY= 16.9006 XXYY= -185.7988 XXZZ= -139.7907 YYZZ= -100.0577 XXYZ= 11.7385 YYXZ= -22.2323 ZZXY= 87.6697 N-N= 2.130977081236D+02 E-N=-9.643706281253D+02 KE= 2.312831655503D+02 Symmetry AG KE= 1.171603307508D+02 Symmetry AU KE= 1.141228347995D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RHF|3-21G|C6H10|CAH12|10-Nov-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-5.0428071809,1.0417211992,-0.0250586301|H,-4.547020 3766,1.7601988387,0.6017183084|H,-6.1014400326,1.1686581651,-0.1488690 274|C,-4.3870893929,0.0626982167,-0.6113599055|H,-4.9186958001,-0.6381 524317,-1.2326225246|C,-2.9061862139,-0.1889010331,-0.4683997789|H,-2. 4397655866,-0.2239602995,-1.4480227085|H,-2.4451080087,0.6201797523,0. 0879453103|C,-2.6286670709,-1.5353519086,0.2534656007|H,-3.0897452761, -2.344432694,-0.3028794885|C,-1.1477638919,-1.7869511584,0.3964257273| H,-0.6161574846,-1.08610051,1.0176883463|C,-0.4920461039,-2.7659741409 ,-0.1898755482|H,-0.9878329082,-3.4844517805,-0.8166524867|H,0.5665867 478,-2.8929111068,-0.0660651509|H,-3.0950876982,-1.5002926423,1.233088 5302||Version=EM64W-G09RevD.01|State=1-AG|HF=-231.6925353|RMSD=3.305e- 009|RMSF=1.891e-005|Dipole=0.,0.,0.|Quadrupole=0.8724581,-0.1516783,-0 .7207798,0.2603237,0.5837538,2.292021|PG=CI [X(C6H10)]||@ Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 10 13:38:39 2015.