Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4332. 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 13-Nov-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\ChairOptFrozen Co-or.chk Default route: MaxDisk=10GB ------------------------------------------------------------ # opt=(modredundant,modredundant) hf/3-21g geom=connectivity ------------------------------------------------------------ 1/18=120,19=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=1/1,2,3; 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=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.4906 6.7136 4.5972 C -4.7657 7.7132 5.521 C -4.2383 8.9966 5.4652 H -3.8338 6.8917 3.7664 H -4.9242 5.7369 4.6852 H -4.4826 9.7336 6.2047 H -3.5691 9.2875 4.6773 H -5.4307 7.478 6.3329 C -2.7055 8.4132 6.3693 C -2.435 7.4049 5.4536 C -2.9736 6.1264 5.5161 H -3.3672 8.2466 7.1985 H -2.2632 9.3855 6.2764 H -2.7325 5.3822 4.7828 H -3.6486 5.8468 6.3031 H -1.7645 7.6287 4.643 Add virtual bond connecting atoms C9 and C3 Dist= 3.54D+00. Add virtual bond connecting atoms C11 and C1 Dist= 3.53D+00. The following ModRedundant input section has been read: B 3 9 F B 1 11 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3886 estimate D2E/DX2 ! ! R2 R(1,4) 1.0739 estimate D2E/DX2 ! ! R3 R(1,5) 1.0722 estimate D2E/DX2 ! ! R4 R(1,11) 1.8683 Frozen ! ! R5 R(2,3) 1.3887 estimate D2E/DX2 ! ! R6 R(2,8) 1.0755 estimate D2E/DX2 ! ! R7 R(3,6) 1.0722 estimate D2E/DX2 ! ! R8 R(3,7) 1.0739 estimate D2E/DX2 ! ! R9 R(3,9) 1.8728 Frozen ! ! R10 R(9,10) 1.3886 estimate D2E/DX2 ! ! R11 R(9,12) 1.0739 estimate D2E/DX2 ! ! R12 R(9,13) 1.0722 estimate D2E/DX2 ! ! R13 R(10,11) 1.3887 estimate D2E/DX2 ! ! R14 R(10,16) 1.0755 estimate D2E/DX2 ! ! R15 R(11,14) 1.0722 estimate D2E/DX2 ! ! R16 R(11,15) 1.0739 estimate D2E/DX2 ! ! A1 A(2,1,4) 121.0931 estimate D2E/DX2 ! ! A2 A(2,1,5) 121.3991 estimate D2E/DX2 ! ! A3 A(2,1,11) 93.4343 estimate D2E/DX2 ! ! A4 A(4,1,5) 117.5078 estimate D2E/DX2 ! ! A5 A(4,1,11) 86.3319 estimate D2E/DX2 ! ! A6 A(5,1,11) 90.097 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.2851 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.8576 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.8574 estimate D2E/DX2 ! ! A10 A(2,3,6) 121.3992 estimate D2E/DX2 ! ! A11 A(2,3,7) 121.0979 estimate D2E/DX2 ! ! A12 A(2,3,9) 90.203 estimate D2E/DX2 ! ! A13 A(6,3,7) 117.503 estimate D2E/DX2 ! ! A14 A(6,3,9) 93.8791 estimate D2E/DX2 ! ! A15 A(7,3,9) 85.9027 estimate D2E/DX2 ! ! A16 A(3,9,10) 93.858 estimate D2E/DX2 ! ! A17 A(3,9,12) 85.2258 estimate D2E/DX2 ! ! A18 A(3,9,13) 90.7626 estimate D2E/DX2 ! ! A19 A(10,9,12) 121.102 estimate D2E/DX2 ! ! A20 A(10,9,13) 121.3963 estimate D2E/DX2 ! ! A21 A(12,9,13) 117.5017 estimate D2E/DX2 ! ! A22 A(9,10,11) 124.2804 estimate D2E/DX2 ! ! A23 A(9,10,16) 117.8619 estimate D2E/DX2 ! ! A24 A(11,10,16) 117.8577 estimate D2E/DX2 ! ! A25 A(1,11,10) 90.1963 estimate D2E/DX2 ! ! A26 A(1,11,14) 93.6897 estimate D2E/DX2 ! ! A27 A(1,11,15) 86.0953 estimate D2E/DX2 ! ! A28 A(10,11,14) 121.3985 estimate D2E/DX2 ! ! A29 A(10,11,15) 121.0959 estimate D2E/DX2 ! ! A30 A(14,11,15) 117.5056 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -0.0005 estimate D2E/DX2 ! ! D2 D(4,1,2,8) -179.9952 estimate D2E/DX2 ! ! D3 D(5,1,2,3) 179.9974 estimate D2E/DX2 ! ! D4 D(5,1,2,8) 0.0027 estimate D2E/DX2 ! ! D5 D(11,1,2,3) 87.7843 estimate D2E/DX2 ! ! D6 D(11,1,2,8) -92.2104 estimate D2E/DX2 ! ! D7 D(2,1,11,10) -56.1413 estimate D2E/DX2 ! ! D8 D(2,1,11,14) -177.6275 estimate D2E/DX2 ! ! D9 D(2,1,11,15) 65.0196 estimate D2E/DX2 ! ! D10 D(4,1,11,10) 64.8277 estimate D2E/DX2 ! ! D11 D(4,1,11,14) -56.6585 estimate D2E/DX2 ! ! D12 D(4,1,11,15) -174.0114 estimate D2E/DX2 ! ! D13 D(5,1,11,10) -177.6102 estimate D2E/DX2 ! ! D14 D(5,1,11,14) 60.9036 estimate D2E/DX2 ! ! D15 D(5,1,11,15) -56.4493 estimate D2E/DX2 ! ! D16 D(1,2,3,6) 179.9967 estimate D2E/DX2 ! ! D17 D(1,2,3,7) 0.0032 estimate D2E/DX2 ! ! D18 D(1,2,3,9) -85.3331 estimate D2E/DX2 ! ! D19 D(8,2,3,6) -0.0086 estimate D2E/DX2 ! ! D20 D(8,2,3,7) 179.9979 estimate D2E/DX2 ! ! D21 D(8,2,3,9) 94.6616 estimate D2E/DX2 ! ! D22 D(2,3,9,10) 55.1016 estimate D2E/DX2 ! ! D23 D(2,3,9,12) -65.8228 estimate D2E/DX2 ! ! D24 D(2,3,9,13) 176.6408 estimate D2E/DX2 ! ! D25 D(6,3,9,10) 176.5974 estimate D2E/DX2 ! ! D26 D(6,3,9,12) 55.6731 estimate D2E/DX2 ! ! D27 D(6,3,9,13) -61.8633 estimate D2E/DX2 ! ! D28 D(7,3,9,10) -66.0681 estimate D2E/DX2 ! ! D29 D(7,3,9,12) 173.0075 estimate D2E/DX2 ! ! D30 D(7,3,9,13) 55.4711 estimate D2E/DX2 ! ! D31 D(3,9,10,11) -86.7449 estimate D2E/DX2 ! ! D32 D(3,9,10,16) 93.2582 estimate D2E/DX2 ! ! D33 D(12,9,10,11) 0.0025 estimate D2E/DX2 ! ! D34 D(12,9,10,16) -179.9944 estimate D2E/DX2 ! ! D35 D(13,9,10,11) 179.9997 estimate D2E/DX2 ! ! D36 D(13,9,10,16) 0.0029 estimate D2E/DX2 ! ! D37 D(9,10,11,1) 85.559 estimate D2E/DX2 ! ! D38 D(9,10,11,14) -179.997 estimate D2E/DX2 ! ! D39 D(9,10,11,15) 0.0014 estimate D2E/DX2 ! ! D40 D(16,10,11,1) -94.4442 estimate D2E/DX2 ! ! D41 D(16,10,11,14) -0.0002 estimate D2E/DX2 ! ! D42 D(16,10,11,15) 179.9983 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.490600 6.713600 4.597200 2 6 0 -4.765700 7.713200 5.521000 3 6 0 -4.238300 8.996600 5.465200 4 1 0 -3.833800 6.891700 3.766400 5 1 0 -4.924200 5.736900 4.685200 6 1 0 -4.482600 9.733600 6.204700 7 1 0 -3.569100 9.287500 4.677300 8 1 0 -5.430700 7.478000 6.332900 9 6 0 -2.705500 8.413200 6.369300 10 6 0 -2.435000 7.404900 5.453600 11 6 0 -2.973600 6.126400 5.516100 12 1 0 -3.367200 8.246600 7.198500 13 1 0 -2.263200 9.385500 6.276400 14 1 0 -2.732500 5.382200 4.782800 15 1 0 -3.648600 5.846800 6.303100 16 1 0 -1.764500 7.628700 4.643000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388628 0.000000 3 C 2.455436 1.388661 0.000000 4 H 1.073934 2.149865 2.734986 0.000000 5 H 1.072239 2.151615 3.421184 1.834865 0.000000 6 H 3.421187 2.151652 1.072246 3.800348 4.298546 7 H 2.735057 2.149907 1.073889 2.576754 3.800410 8 H 2.116778 1.075512 2.116806 3.079084 2.450079 9 C 3.035714 2.335388 1.872760 3.219179 3.862823 10 C 2.331696 2.351968 2.405314 2.250924 3.093344 11 C 1.868280 2.393654 3.136894 2.094535 2.155677 12 H 3.221627 2.248182 2.079818 3.719245 3.878082 13 H 3.862651 3.103179 2.170325 3.871166 4.788018 14 H 2.213140 3.180000 3.974543 2.127092 2.222361 15 H 2.090550 2.311502 3.312259 2.749720 2.063210 16 H 2.875957 3.128135 2.943951 2.365079 3.682987 6 7 8 9 10 6 H 0.000000 7 H 1.834786 0.000000 8 H 2.450114 3.079100 0.000000 9 C 2.220053 2.091189 2.881430 0.000000 10 C 3.190558 2.330881 3.122936 1.388649 0.000000 11 C 3.970282 3.324268 2.920843 2.455460 1.388725 12 H 2.107825 2.735084 2.366018 1.073860 2.149914 13 H 2.247677 2.066906 3.697946 1.072207 2.151579 14 H 4.900952 3.995297 3.751729 3.421209 2.151696 15 H 3.976487 3.806306 2.416109 2.735001 2.149919 16 H 3.775921 2.451403 4.039739 2.116845 1.075513 11 12 13 14 15 11 C 0.000000 12 H 2.735076 0.000000 13 H 3.421178 1.834715 0.000000 14 H 1.072237 3.800426 4.298546 0.000000 15 H 1.073858 2.576813 3.800322 1.834776 0.000000 16 H 2.116868 3.079128 2.450111 2.450169 3.079112 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.115165 -0.978992 0.314845 2 6 0 0.124637 -1.130861 -0.291878 3 6 0 1.331897 -0.777227 0.296210 4 1 0 -1.202486 -0.566328 1.302477 5 1 0 -2.019819 -1.268181 -0.182816 6 1 0 2.264074 -0.915059 -0.215414 7 1 0 1.365485 -0.354654 1.282892 8 1 0 0.151627 -1.549714 -1.282110 9 6 0 1.116602 0.983347 -0.304835 10 6 0 -0.128880 1.133698 0.290578 11 6 0 -1.329602 0.770347 -0.305073 12 1 0 1.214132 0.564306 -1.288739 13 1 0 2.015717 1.280223 0.198238 14 1 0 -2.266629 0.907386 0.197812 15 1 0 -1.352963 0.340721 -1.288966 16 1 0 -0.166068 1.559423 1.277545 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2869059 4.4069746 2.8538332 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 242.5787914256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724901. 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) = -231.495991026 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 1.9984 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17196 -11.17125 -11.16782 -11.16687 -11.14211 Alpha occ. eigenvalues -- -11.14167 -1.14804 -1.01148 -1.00416 -0.84873 Alpha occ. eigenvalues -- -0.78743 -0.76762 -0.66202 -0.64442 -0.63015 Alpha occ. eigenvalues -- -0.59003 -0.54105 -0.50753 -0.50685 -0.50314 Alpha occ. eigenvalues -- -0.49039 -0.32428 -0.24691 Alpha virt. eigenvalues -- 0.14970 0.21843 0.25881 0.27355 0.28163 Alpha virt. eigenvalues -- 0.29565 0.32949 0.36125 0.36776 0.36922 Alpha virt. eigenvalues -- 0.37544 0.40802 0.42937 0.53288 0.55615 Alpha virt. eigenvalues -- 0.56155 0.61807 0.90260 0.92705 0.92904 Alpha virt. eigenvalues -- 0.95015 0.97006 0.99457 1.00063 1.04912 Alpha virt. eigenvalues -- 1.06358 1.08230 1.15131 1.21393 1.24073 Alpha virt. eigenvalues -- 1.27855 1.28487 1.30423 1.32891 1.33971 Alpha virt. eigenvalues -- 1.36585 1.36650 1.42410 1.42647 1.44578 Alpha virt. eigenvalues -- 1.49418 1.54863 1.64092 1.65860 1.76505 Alpha virt. eigenvalues -- 1.82939 2.05007 2.17622 2.28432 2.33877 Alpha virt. eigenvalues -- 2.93790 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.581510 0.471545 -0.101932 0.410376 0.390906 0.002477 2 C 0.471545 5.618495 0.471491 -0.045286 -0.046091 -0.046678 3 C -0.101932 0.471491 5.549180 0.002910 0.002493 0.391782 4 H 0.410376 -0.045286 0.002910 0.466810 -0.018078 -0.000022 5 H 0.390906 -0.046091 0.002493 -0.018078 0.451253 -0.000042 6 H 0.002477 -0.046678 0.391782 -0.000022 -0.000042 0.450055 7 H 0.002999 -0.045656 0.408711 0.000971 -0.000030 -0.018622 8 H -0.039242 0.403322 -0.039402 0.001675 -0.000972 -0.000999 9 C -0.022356 -0.143681 -0.023108 0.001440 0.000402 -0.015468 10 C -0.145002 -0.232974 -0.124516 -0.019665 0.004038 0.003996 11 C -0.019064 -0.127430 -0.014732 -0.048855 -0.018081 0.000171 12 H 0.001467 -0.020659 -0.050199 0.000016 -0.000021 -0.002456 13 H 0.000394 0.004011 -0.016828 -0.000018 0.000000 -0.002801 14 H -0.015665 0.004098 0.000169 -0.002217 -0.003066 0.000001 15 H -0.048143 -0.016331 0.001023 0.004166 -0.003202 -0.000007 16 H 0.001859 0.003218 0.001735 0.001632 -0.000050 -0.000038 7 8 9 10 11 12 1 C 0.002999 -0.039242 -0.022356 -0.145002 -0.019064 0.001467 2 C -0.045656 0.403322 -0.143681 -0.232974 -0.127430 -0.020659 3 C 0.408711 -0.039402 -0.023108 -0.124516 -0.014732 -0.050199 4 H 0.000971 0.001675 0.001440 -0.019665 -0.048855 0.000016 5 H -0.000030 -0.000972 0.000402 0.004038 -0.018081 -0.000021 6 H -0.018622 -0.000999 -0.015468 0.003996 0.000171 -0.002456 7 H 0.464287 0.001655 -0.047063 -0.015589 0.001032 0.004202 8 H 0.001655 0.449132 0.001940 0.003289 0.001611 0.001632 9 C -0.047063 0.001940 5.578586 0.475026 -0.102117 0.411508 10 C -0.015589 0.003289 0.475026 5.614414 0.467667 -0.045485 11 C 0.001032 0.001611 -0.102117 0.467667 5.552895 0.003012 12 H 0.004202 0.001632 0.411508 -0.045485 0.003012 0.468729 13 H -0.003335 -0.000051 0.391066 -0.046151 0.002493 -0.018355 14 H -0.000007 -0.000036 0.002477 -0.046505 0.391339 -0.000024 15 H 0.000012 0.001778 0.002986 -0.045292 0.408822 0.000976 16 H 0.001652 -0.000021 -0.038939 0.403515 -0.039564 0.001677 13 14 15 16 1 C 0.000394 -0.015665 -0.048143 0.001859 2 C 0.004011 0.004098 -0.016331 0.003218 3 C -0.016828 0.000169 0.001023 0.001735 4 H -0.000018 -0.002217 0.004166 0.001632 5 H 0.000000 -0.003066 -0.003202 -0.000050 6 H -0.002801 0.000001 -0.000007 -0.000038 7 H -0.003335 -0.000007 0.000012 0.001652 8 H -0.000051 -0.000036 0.001778 -0.000021 9 C 0.391066 0.002477 0.002986 -0.038939 10 C -0.046151 -0.046505 -0.045292 0.403515 11 C 0.002493 0.391339 0.408822 -0.039564 12 H -0.018355 -0.000024 0.000976 0.001677 13 H 0.451317 -0.000042 -0.000028 -0.000994 14 H -0.000042 0.449582 -0.018539 -0.000996 15 H -0.000028 -0.018539 0.465237 0.001648 16 H -0.000994 -0.000996 0.001648 0.449140 Mulliken charges: 1 1 C -0.472129 2 C -0.251393 3 C -0.458778 4 H 0.244145 5 H 0.240541 6 H 0.238651 7 H 0.244781 8 H 0.214689 9 C -0.472699 10 C -0.250765 11 C -0.459197 12 H 0.243980 13 H 0.239323 14 H 0.239431 15 H 0.244895 16 H 0.214525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012557 2 C -0.036704 3 C 0.024655 9 C 0.010604 10 C -0.036240 11 C 0.025128 Electronic spatial extent (au): = 515.5628 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0226 Y= -0.0080 Z= 0.0062 Tot= 0.0248 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1535 YY= -47.5939 ZZ= -37.4486 XY= 0.9686 XZ= -0.2189 YZ= 3.7577 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5785 YY= -7.8619 ZZ= 2.2834 XY= 0.9686 XZ= -0.2189 YZ= 3.7577 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0901 YYY= 0.0574 ZZZ= 0.0422 XYY= -0.0241 XXY= -0.0037 XXZ= 0.0083 XZZ= 0.0114 YZZ= -0.0423 YYZ= 0.0537 XYZ= 0.0236 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.3542 YYYY= -315.2980 ZZZZ= -92.4400 XXXY= 3.5622 XXXZ= -2.0332 YYYX= 3.1906 YYYZ= 12.3885 ZZZX= -0.4881 ZZZY= 8.3601 XXYY= -105.4913 XXZZ= -71.2830 YYZZ= -63.2803 XXYZ= 8.1528 YYXZ= 0.3823 ZZXY= 0.3445 N-N= 2.425787914256D+02 E-N=-1.023653589590D+03 KE= 2.318558887221D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003314737 0.010646630 0.013208543 2 6 -0.123777893 0.033416958 -0.053744896 3 6 0.001921071 -0.023724467 -0.000297492 4 1 -0.032402609 0.006400579 -0.018554457 5 1 -0.016501083 0.006606192 -0.011469639 6 1 -0.012345052 0.004471694 -0.009027410 7 1 -0.030587442 0.013201494 -0.015739850 8 1 -0.001092781 0.000147694 0.000104714 9 6 -0.002354648 -0.012160629 -0.012669443 10 6 0.122976032 -0.030327165 0.054323637 11 6 -0.002792008 0.023021486 -0.001744645 12 1 0.033486066 -0.006812979 0.019363857 13 1 0.015520505 -0.006324254 0.010876113 14 1 0.012849699 -0.004691676 0.009344460 15 1 0.030639738 -0.013639805 0.016067313 16 1 0.001145669 -0.000231750 -0.000040806 ------------------------------------------------------------------- Cartesian Forces: Max 0.123777893 RMS 0.031336987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.117907776 RMS 0.022049448 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01001 0.01840 0.02238 0.02239 0.03400 Eigenvalues --- 0.03708 0.04794 0.04904 0.05731 0.05901 Eigenvalues --- 0.05917 0.06084 0.08051 0.08067 0.08079 Eigenvalues --- 0.08132 0.08180 0.08202 0.09048 0.10137 Eigenvalues --- 0.10406 0.12096 0.16000 0.16000 0.16545 Eigenvalues --- 0.22008 0.36542 0.36542 0.36737 0.36743 Eigenvalues --- 0.36747 0.36747 0.36948 0.36949 0.36949 Eigenvalues --- 0.36953 0.41468 0.43875 0.47547 0.47556 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.00339264D-01 EMin= 1.00083250D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.960 Iteration 1 RMS(Cart)= 0.06574283 RMS(Int)= 0.01395633 Iteration 2 RMS(Cart)= 0.00964100 RMS(Int)= 0.00402935 Iteration 3 RMS(Cart)= 0.00008524 RMS(Int)= 0.00402845 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00402845 Iteration 1 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62413 -0.00735 0.00000 -0.01214 -0.01216 2.61197 R2 2.02944 -0.00440 0.00000 -0.00903 -0.00903 2.02041 R3 2.02624 -0.00029 0.00000 -0.00058 -0.00058 2.02565 R4 3.53054 0.11705 0.00000 0.00000 0.00000 3.53054 R5 2.62419 -0.00564 0.00000 -0.00933 -0.00925 2.61494 R6 2.03242 0.00072 0.00000 0.00149 0.00149 2.03391 R7 2.02625 -0.00034 0.00000 -0.00069 -0.00069 2.02556 R8 2.02936 -0.00394 0.00000 -0.00808 -0.00808 2.02128 R9 3.53900 0.11791 0.00000 0.00000 0.00000 3.53900 R10 2.62417 -0.00812 0.00000 -0.01364 -0.01362 2.61055 R11 2.02930 -0.00462 0.00000 -0.00949 -0.00949 2.01981 R12 2.02618 -0.00027 0.00000 -0.00056 -0.00056 2.02562 R13 2.62431 -0.00366 0.00000 -0.00617 -0.00624 2.61807 R14 2.03243 0.00070 0.00000 0.00144 0.00144 2.03386 R15 2.02623 -0.00024 0.00000 -0.00050 -0.00050 2.02573 R16 2.02930 -0.00393 0.00000 -0.00807 -0.00807 2.02123 A1 2.11347 0.00698 0.00000 0.02874 0.01924 2.13272 A2 2.11881 -0.00621 0.00000 -0.02213 -0.03040 2.08842 A3 1.63074 0.00650 0.00000 0.06167 0.06584 1.69658 A4 2.05090 -0.00078 0.00000 -0.00660 -0.01570 2.03520 A5 1.50678 0.00710 0.00000 0.05664 0.05421 1.56099 A6 1.57249 0.01976 0.00000 0.09824 0.09698 1.66947 A7 2.16918 -0.01240 0.00000 -0.05417 -0.06329 2.10589 A8 2.05700 0.00626 0.00000 0.02731 0.02722 2.08422 A9 2.05700 0.00613 0.00000 0.02684 0.02671 2.08371 A10 2.11882 -0.00678 0.00000 -0.02458 -0.03305 2.08577 A11 2.11356 0.00803 0.00000 0.03129 0.01925 2.13280 A12 1.57434 0.01983 0.00000 0.11044 0.11365 1.68798 A13 2.05081 -0.00125 0.00000 -0.00674 -0.01342 2.03740 A14 1.63850 0.00712 0.00000 0.05344 0.05260 1.69110 A15 1.49928 0.00657 0.00000 0.05359 0.05103 1.55032 A16 1.63813 0.00533 0.00000 0.05791 0.06203 1.70016 A17 1.48747 0.00908 0.00000 0.06534 0.06261 1.55008 A18 1.58411 0.01883 0.00000 0.09243 0.09137 1.67548 A19 2.11363 0.00752 0.00000 0.03150 0.02191 2.13554 A20 2.11877 -0.00682 0.00000 -0.02486 -0.03248 2.08629 A21 2.05079 -0.00071 0.00000 -0.00665 -0.01594 2.03485 A22 2.16910 -0.01232 0.00000 -0.05406 -0.06319 2.10592 A23 2.05708 0.00626 0.00000 0.02743 0.02744 2.08452 A24 2.05701 0.00605 0.00000 0.02664 0.02658 2.08358 A25 1.57422 0.01959 0.00000 0.10950 0.11260 1.68682 A26 1.63519 0.00753 0.00000 0.05576 0.05477 1.68997 A27 1.50265 0.00684 0.00000 0.05497 0.05264 1.55528 A28 2.11880 -0.00642 0.00000 -0.02300 -0.03164 2.08716 A29 2.11352 0.00770 0.00000 0.02989 0.01760 2.13112 A30 2.05086 -0.00128 0.00000 -0.00689 -0.01386 2.03700 D1 -0.00001 -0.03993 0.00000 -0.27715 -0.27648 -0.27649 D2 -3.14151 -0.01895 0.00000 -0.12823 -0.12900 3.01267 D3 3.14155 -0.00080 0.00000 -0.02149 -0.02110 3.12045 D4 0.00005 0.02018 0.00000 0.12743 0.12637 0.12642 D5 1.53213 -0.02747 0.00000 -0.17285 -0.16983 1.36229 D6 -1.60938 -0.00649 0.00000 -0.02393 -0.02236 -1.63173 D7 -0.97985 -0.01016 0.00000 -0.04058 -0.03596 -1.01581 D8 -3.10019 -0.00557 0.00000 -0.02845 -0.02693 -3.12711 D9 1.13481 -0.00421 0.00000 -0.02116 -0.01731 1.11750 D10 1.13146 -0.00319 0.00000 -0.01237 -0.01097 1.12048 D11 -0.98888 0.00140 0.00000 -0.00024 -0.00194 -0.99082 D12 -3.03707 0.00276 0.00000 0.00705 0.00768 -3.02939 D13 -3.09988 -0.00560 0.00000 -0.02779 -0.02623 -3.12611 D14 1.06297 -0.00101 0.00000 -0.01566 -0.01720 1.04577 D15 -0.98523 0.00034 0.00000 -0.00837 -0.00757 -0.99280 D16 3.14153 -0.00014 0.00000 0.01591 0.01567 -3.12598 D17 0.00006 0.03931 0.00000 0.27295 0.27230 0.27236 D18 -1.48934 0.02000 0.00000 0.14494 0.14111 -1.34823 D19 -0.00015 -0.02112 0.00000 -0.13301 -0.13176 -0.13191 D20 3.14156 0.01833 0.00000 0.12403 0.12487 -3.01676 D21 1.65216 -0.00098 0.00000 -0.00398 -0.00632 1.64584 D22 0.96170 0.01093 0.00000 0.04478 0.04059 1.00230 D23 -1.14882 0.00342 0.00000 0.01459 0.01330 -1.13553 D24 3.08296 0.00603 0.00000 0.03120 0.02942 3.11238 D25 3.08221 0.00607 0.00000 0.03159 0.03044 3.11265 D26 0.97168 -0.00144 0.00000 0.00140 0.00314 0.97482 D27 -1.07972 0.00117 0.00000 0.01801 0.01926 -1.06046 D28 -1.15311 0.00474 0.00000 0.02450 0.02097 -1.13214 D29 3.01955 -0.00276 0.00000 -0.00569 -0.00633 3.01322 D30 0.96815 -0.00015 0.00000 0.01091 0.00979 0.97794 D31 -1.51398 0.02611 0.00000 0.16566 0.16279 -1.35119 D32 1.62766 0.00535 0.00000 0.01825 0.01679 1.64445 D33 0.00004 0.04017 0.00000 0.27782 0.27729 0.27733 D34 -3.14149 0.01940 0.00000 0.13041 0.13129 -3.01020 D35 3.14159 0.00138 0.00000 0.02388 0.02353 -3.11806 D36 0.00005 -0.01939 0.00000 -0.12353 -0.12247 -0.12242 D37 1.49329 -0.01987 0.00000 -0.14411 -0.14023 1.35305 D38 -3.14154 0.00064 0.00000 -0.01282 -0.01255 3.12909 D39 0.00003 -0.03938 0.00000 -0.27327 -0.27249 -0.27246 D40 -1.64836 0.00090 0.00000 0.00330 0.00569 -1.64267 D41 0.00000 0.02140 0.00000 0.13458 0.13337 0.13337 D42 3.14156 -0.01861 0.00000 -0.12586 -0.12656 3.01500 Item Value Threshold Converged? Maximum Force 0.040204 0.000450 NO RMS Force 0.013286 0.000300 NO Maximum Displacement 0.257107 0.001800 NO RMS Displacement 0.072947 0.001200 NO Predicted change in Energy=-8.088850D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.513531 6.719423 4.614045 2 6 0 -4.879204 7.719448 5.495345 3 6 0 -4.243762 8.948444 5.471095 4 1 0 -3.927910 6.915368 3.741264 5 1 0 -5.003157 5.766950 4.659810 6 1 0 -4.532308 9.705863 6.172509 7 1 0 -3.640491 9.261997 4.645367 8 1 0 -5.566755 7.496007 6.292695 9 6 0 -2.684249 8.406086 6.354834 10 6 0 -2.323277 7.400933 5.478622 11 6 0 -2.966038 6.173978 5.507480 12 1 0 -3.270811 8.219847 7.228720 13 1 0 -2.189752 9.355668 6.302328 14 1 0 -2.679876 5.410099 4.811977 15 1 0 -3.571322 5.868663 6.334785 16 1 0 -1.632658 7.616625 4.681824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382193 0.000000 3 C 2.403299 1.383765 0.000000 4 H 1.069155 2.151350 2.688025 0.000000 5 H 1.071930 2.127377 3.369981 1.821743 0.000000 6 H 3.368678 2.127142 1.071879 3.750082 4.245586 7 H 2.688469 2.153214 1.069616 2.531143 3.751323 8 H 2.128434 1.076299 2.129533 3.087516 2.444094 9 C 3.036684 2.455203 1.872759 3.255715 3.900703 10 C 2.451359 2.575751 2.466396 2.414339 3.243780 11 C 1.868280 2.459437 3.054760 2.143449 2.243673 12 H 3.260698 2.417005 2.136992 3.780978 3.951838 13 H 3.898723 3.249860 2.252939 3.941486 4.846856 14 H 2.261812 3.261461 3.924291 2.229316 2.355447 15 H 2.138340 2.416738 3.268515 2.819414 2.205909 16 H 3.018111 3.348499 3.035548 2.577711 3.844742 6 7 8 9 10 6 H 0.000000 7 H 1.823326 0.000000 8 H 2.442947 3.089159 0.000000 9 C 2.266713 2.137582 3.023400 0.000000 10 C 3.267109 2.427535 3.345430 1.381441 0.000000 11 C 3.920418 3.276276 3.021267 2.404104 1.385421 12 H 2.217025 2.810063 2.582914 1.068840 2.152042 13 H 2.372142 2.204299 3.855202 1.071910 2.125397 14 H 4.871975 3.973369 3.857150 3.369920 2.129553 15 H 3.959032 3.791258 2.575223 2.688088 2.153714 16 H 3.872341 2.596145 4.252831 2.127922 1.076273 11 12 13 14 15 11 C 0.000000 12 H 2.690936 0.000000 13 H 3.370097 1.821258 0.000000 14 H 1.071972 3.752937 4.246043 0.000000 15 H 1.069589 2.533278 3.750866 1.823156 0.000000 16 H 2.130924 3.087734 2.441446 2.445887 3.089671 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.168960 -0.917468 0.307111 2 6 0 0.039323 -1.257770 -0.271425 3 6 0 1.233433 -0.852112 0.298091 4 1 0 -1.238693 -0.560566 1.312522 5 1 0 -2.084769 -1.223667 -0.158260 6 1 0 2.159376 -1.114198 -0.173994 7 1 0 1.291391 -0.488094 1.302187 8 1 0 0.048288 -1.723758 -1.241577 9 6 0 1.170115 0.921334 -0.300331 10 6 0 -0.041594 1.258970 0.270758 11 6 0 -1.232832 0.846839 -0.304125 12 1 0 1.249211 0.562143 -1.303897 13 1 0 2.081304 1.231352 0.171488 14 1 0 -2.162957 1.108882 0.159905 15 1 0 -1.282726 0.479836 -1.307539 16 1 0 -0.057334 1.729310 1.238692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8367818 4.5871628 2.7720380 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 240.3691719897 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\ChairOptFrozenCo-or.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999391 0.008711 0.002845 0.033661 Ang= 4.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724831. 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) = -231.569715566 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094464 -0.003431704 0.007450719 2 6 -0.058444042 0.024009310 -0.037726170 3 6 -0.002366161 -0.006123911 0.005635103 4 1 -0.021826021 0.006695426 -0.013705465 5 1 -0.008857615 0.001818212 -0.008381528 6 1 -0.006633885 0.005683884 -0.005816463 7 1 -0.022078278 0.008781566 -0.012811621 8 1 0.001875279 0.000031943 -0.000522698 9 6 0.001572109 0.002233035 -0.007053464 10 6 0.057971493 -0.023093838 0.038290143 11 6 0.001246665 0.006553250 -0.006910074 12 1 0.022073966 -0.007021453 0.013989688 13 1 0.008260618 -0.001497837 0.008114864 14 1 0.007013990 -0.005616495 0.006031407 15 1 0.022021537 -0.008978230 0.012934323 16 1 -0.001924119 -0.000043158 0.000481236 ------------------------------------------------------------------- Cartesian Forces: Max 0.058444042 RMS 0.017376585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070721637 RMS 0.012932223 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.37D-02 DEPred=-8.09D-02 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 7.91D-01 DXNew= 5.0454D-01 2.3742D+00 Trust test= 9.11D-01 RLast= 7.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00941 0.01781 0.02252 0.02257 0.03433 Eigenvalues --- 0.04623 0.04903 0.05498 0.05769 0.05818 Eigenvalues --- 0.05973 0.06225 0.07634 0.07957 0.08083 Eigenvalues --- 0.08124 0.08130 0.08262 0.08548 0.09608 Eigenvalues --- 0.10647 0.15026 0.15823 0.15831 0.16899 Eigenvalues --- 0.22025 0.36542 0.36555 0.36739 0.36743 Eigenvalues --- 0.36746 0.36772 0.36948 0.36949 0.36951 Eigenvalues --- 0.37049 0.42275 0.43994 0.47549 0.48382 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.78097777D-02 EMin= 9.41051860D-03 Quartic linear search produced a step of 1.23697. Iteration 1 RMS(Cart)= 0.07707270 RMS(Int)= 0.04719466 Iteration 2 RMS(Cart)= 0.03598144 RMS(Int)= 0.01605453 Iteration 3 RMS(Cart)= 0.00126895 RMS(Int)= 0.01600553 Iteration 4 RMS(Cart)= 0.00002241 RMS(Int)= 0.01600551 Iteration 5 RMS(Cart)= 0.00000063 RMS(Int)= 0.01600551 Iteration 1 RMS(Cart)= 0.00000851 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61197 0.00559 -0.01504 0.04024 0.02522 2.63719 R2 2.02041 0.00046 -0.01117 0.01492 0.00375 2.02416 R3 2.02565 0.00207 -0.00072 0.01202 0.01130 2.03695 R4 3.53054 0.06967 0.00000 0.00000 0.00000 3.53054 R5 2.61494 0.00331 -0.01145 0.02658 0.01519 2.63012 R6 2.03391 -0.00159 0.00184 -0.01075 -0.00891 2.02500 R7 2.02556 0.00200 -0.00086 0.01176 0.01090 2.03646 R8 2.02128 0.00001 -0.00999 0.01117 0.00118 2.02247 R9 3.53900 0.07072 0.00000 0.00000 0.00000 3.53900 R10 2.61055 0.00498 -0.01685 0.03922 0.02234 2.63289 R11 2.01981 0.00055 -0.01173 0.01603 0.00429 2.02411 R12 2.02562 0.00209 -0.00069 0.01206 0.01137 2.03699 R13 2.61807 0.00346 -0.00772 0.02296 0.01518 2.63325 R14 2.03386 -0.00160 0.00178 -0.01072 -0.00895 2.02491 R15 2.02573 0.00196 -0.00062 0.01131 0.01069 2.03642 R16 2.02123 0.00011 -0.00998 0.01167 0.00169 2.02292 A1 2.13272 -0.00222 0.02380 -0.07020 -0.09000 2.04272 A2 2.08842 -0.00171 -0.03760 0.03555 -0.03101 2.05741 A3 1.69658 0.00443 0.08144 0.01365 0.10426 1.80084 A4 2.03520 -0.00149 -0.01942 0.00536 -0.05638 1.97883 A5 1.56099 0.00982 0.06706 0.11092 0.17801 1.73899 A6 1.66947 0.00771 0.11996 -0.00879 0.10553 1.77499 A7 2.10589 -0.00260 -0.07829 0.06208 -0.04647 2.05942 A8 2.08422 0.00066 0.03366 -0.03216 -0.00077 2.08345 A9 2.08371 0.00050 0.03304 -0.03554 -0.00476 2.07895 A10 2.08577 -0.00177 -0.04088 0.03908 -0.02858 2.05719 A11 2.13280 -0.00199 0.02381 -0.06720 -0.09093 2.04188 A12 1.68798 0.00638 0.14058 -0.04261 0.10558 1.79357 A13 2.03740 -0.00161 -0.01660 0.00167 -0.05214 1.98526 A14 1.69110 0.00504 0.06507 0.02427 0.08515 1.77625 A15 1.55032 0.01009 0.06312 0.12321 0.18681 1.73713 A16 1.70016 0.00401 0.07673 0.01634 0.10234 1.80251 A17 1.55008 0.01042 0.07745 0.10501 0.18230 1.73238 A18 1.67548 0.00722 0.11302 -0.00991 0.09759 1.77307 A19 2.13554 -0.00210 0.02711 -0.07418 -0.09087 2.04467 A20 2.08629 -0.00173 -0.04017 0.03975 -0.02740 2.05889 A21 2.03485 -0.00148 -0.01972 0.00615 -0.05515 1.97970 A22 2.10592 -0.00245 -0.07816 0.06285 -0.04563 2.06029 A23 2.08452 0.00066 0.03395 -0.03236 -0.00059 2.08393 A24 2.08358 0.00038 0.03288 -0.03631 -0.00553 2.07805 A25 1.68682 0.00660 0.13929 -0.04128 0.10547 1.79229 A26 1.68997 0.00512 0.06775 0.02529 0.08876 1.77873 A27 1.55528 0.01014 0.06511 0.12197 0.18777 1.74306 A28 2.08716 -0.00175 -0.03914 0.03661 -0.03009 2.05707 A29 2.13112 -0.00218 0.02177 -0.06646 -0.09263 2.03849 A30 2.03700 -0.00160 -0.01715 0.00289 -0.05276 1.98423 D1 -0.27649 -0.02415 -0.34200 -0.10292 -0.42931 -0.70580 D2 3.01267 -0.01298 -0.15957 -0.05586 -0.20473 2.80795 D3 3.12045 0.00136 -0.02610 0.03265 0.00098 3.12143 D4 0.12642 0.01252 0.15632 0.07971 0.22557 0.35199 D5 1.36229 -0.00997 -0.21008 0.02632 -0.17940 1.18289 D6 -1.63173 0.00120 -0.02766 0.07339 0.04518 -1.58656 D7 -1.01581 -0.00006 -0.04449 0.05658 0.01961 -0.99620 D8 -3.12711 -0.00070 -0.03331 0.02232 -0.00687 -3.13399 D9 1.11750 -0.00060 -0.02141 0.00291 -0.00976 1.10774 D10 1.12048 -0.00058 -0.01357 0.00251 -0.00681 1.11368 D11 -0.99082 -0.00123 -0.00240 -0.03174 -0.03329 -1.02411 D12 -3.02939 -0.00112 0.00950 -0.05116 -0.03618 -3.06557 D13 -3.12611 -0.00074 -0.03244 0.01931 -0.01010 -3.13621 D14 1.04577 -0.00139 -0.02127 -0.01495 -0.03659 1.00919 D15 -0.99280 -0.00128 -0.00937 -0.03436 -0.03948 -1.03228 D16 -3.12598 -0.00077 0.01939 -0.00542 0.01877 -3.10721 D17 0.27236 0.02434 0.33683 0.11633 0.43732 0.70968 D18 -1.34823 0.00856 0.17455 0.00671 0.17624 -1.17199 D19 -0.13191 -0.01192 -0.16298 -0.05219 -0.20487 -0.33678 D20 -3.01676 0.01319 0.15446 0.06956 0.21368 -2.80308 D21 1.64584 -0.00259 -0.00782 -0.04006 -0.04740 1.59843 D22 1.00230 0.00038 0.05021 -0.06001 -0.01650 0.98580 D23 -1.13553 0.00080 0.01645 -0.00084 0.01125 -1.12428 D24 3.11238 0.00096 0.03639 -0.01799 0.01493 3.12731 D25 3.11265 0.00097 0.03765 -0.02371 0.01058 3.12322 D26 0.97482 0.00139 0.00389 0.03545 0.03833 1.01315 D27 -1.06046 0.00155 0.02383 0.01831 0.04201 -1.01845 D28 -1.13214 0.00080 0.02594 -0.00569 0.01208 -1.12006 D29 3.01322 0.00122 -0.00783 0.05347 0.03983 3.05305 D30 0.97794 0.00138 0.01211 0.03633 0.04351 1.02146 D31 -1.35119 0.00953 0.20137 -0.02206 0.17528 -1.17591 D32 1.64445 -0.00158 0.02077 -0.07130 -0.04977 1.59468 D33 0.27733 0.02421 0.34300 0.10160 0.42936 0.70669 D34 -3.01020 0.01310 0.16240 0.05236 0.20430 -2.80590 D35 -3.11806 -0.00095 0.02911 -0.03001 0.00419 -3.11388 D36 -0.12242 -0.01206 -0.15149 -0.07925 -0.22087 -0.34328 D37 1.35305 -0.00843 -0.17347 -0.00739 -0.17594 1.17711 D38 3.12909 0.00115 -0.01552 0.00605 -0.01465 3.11445 D39 -0.27246 -0.02435 -0.33706 -0.11632 -0.43703 -0.70949 D40 -1.64267 0.00265 0.00704 0.04150 0.04791 -1.59476 D41 0.13337 0.01223 0.16498 0.05494 0.20921 0.34258 D42 3.01500 -0.01327 -0.15656 -0.06743 -0.21317 2.80182 Item Value Threshold Converged? Maximum Force 0.024359 0.000450 NO RMS Force 0.007519 0.000300 NO Maximum Displacement 0.362139 0.001800 NO RMS Displacement 0.108327 0.001200 NO Predicted change in Energy=-4.652017D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.516357 6.721803 4.622959 2 6 0 -4.991099 7.762370 5.422566 3 6 0 -4.248786 8.938618 5.472814 4 1 0 -4.101295 6.988673 3.672250 5 1 0 -5.082601 5.804884 4.600262 6 1 0 -4.599931 9.728792 6.115967 7 1 0 -3.827727 9.286948 4.552599 8 1 0 -5.676805 7.544251 6.216619 9 6 0 -2.682019 8.402080 6.347227 10 6 0 -2.212516 7.359302 5.551381 11 6 0 -2.959256 6.183775 5.504113 12 1 0 -3.096884 8.141432 7.299712 13 1 0 -2.117294 9.320109 6.362450 14 1 0 -2.606997 5.388616 4.867785 15 1 0 -3.379686 5.841659 6.427221 16 1 0 -1.525847 7.572086 4.756773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395539 0.000000 3 C 2.389166 1.391802 0.000000 4 H 1.071142 2.110442 2.658208 0.000000 5 H 1.077909 2.125161 3.358107 1.795974 0.000000 6 H 3.358279 2.121469 1.077647 3.705219 4.234074 7 H 2.656903 2.105852 1.070242 2.476272 3.701587 8 H 2.136073 1.071583 2.129964 3.043799 2.447669 9 C 3.026751 2.568282 1.872760 3.341790 3.944629 10 C 2.564383 2.810620 2.578141 2.689979 3.399740 11 C 1.868280 2.574295 3.041879 2.303874 2.338610 12 H 3.345931 2.693588 2.302160 3.936518 4.085285 13 H 3.941133 3.401277 2.340992 4.075418 4.924953 14 H 2.341578 3.409756 3.957784 2.494476 2.524571 15 H 2.306953 2.700947 3.355202 3.070215 2.497809 16 H 3.111919 3.533760 3.129620 2.854731 3.974669 6 7 8 9 10 6 H 0.000000 7 H 1.798790 0.000000 8 H 2.437624 3.037276 0.000000 9 C 2.343509 2.305716 3.117959 0.000000 10 C 3.410718 2.705974 3.532428 1.393266 0.000000 11 C 3.953900 3.359956 3.121479 2.389262 1.393455 12 H 2.485984 3.064795 2.861068 1.071111 2.109620 13 H 2.528095 2.490430 3.980585 1.077926 2.124069 14 H 4.936282 4.097136 3.986206 3.357878 2.122858 15 H 4.086034 3.947779 2.867041 2.654974 2.105379 16 H 3.993593 2.877689 4.400270 2.134284 1.071538 11 12 13 14 15 11 C 0.000000 12 H 2.659988 0.000000 13 H 3.358904 1.796479 0.000000 14 H 1.077627 3.705707 4.234440 0.000000 15 H 1.070482 2.475919 3.701006 1.798371 0.000000 16 H 2.130865 3.042836 2.446139 2.439006 3.036691 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930591 -1.162440 0.266109 2 6 0 0.347341 -1.335301 -0.267311 3 6 0 1.384873 -0.573606 0.262276 4 1 0 -1.003374 -1.048156 1.328647 5 1 0 -1.736197 -1.739368 -0.158202 6 1 0 2.364472 -0.685003 -0.172812 7 1 0 1.397448 -0.441561 1.324267 8 1 0 0.455392 -1.753286 -1.248077 9 6 0 0.929923 1.166025 -0.261107 10 6 0 -0.348365 1.334973 0.266742 11 6 0 -1.383795 0.569997 -0.266562 12 1 0 1.009099 1.052683 -1.323258 13 1 0 1.734622 1.739268 0.169911 14 1 0 -2.366302 0.684366 0.161083 15 1 0 -1.389717 0.439643 -1.329061 16 1 0 -0.461762 1.753524 1.246614 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6752413 4.3913957 2.6263378 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.3033067965 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\ChairOptFrozenCo-or.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993798 -0.010956 -0.000777 -0.110660 Ang= -12.77 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724719. 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) = -231.614516811 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014837138 -0.001701588 -0.001779324 2 6 -0.006398706 0.001443888 -0.005372606 3 6 -0.013826237 0.005329257 -0.000067762 4 1 0.001318857 -0.001314483 -0.003409617 5 1 -0.000143520 0.000233746 -0.001335491 6 1 0.000282443 0.001079612 -0.001287363 7 1 0.002458177 0.003558898 -0.001961532 8 1 -0.000342018 -0.001495192 0.002614030 9 6 0.015692732 0.001360449 0.002943739 10 6 0.006850374 -0.001335000 0.005016318 11 6 0.012493766 -0.004975204 -0.000408594 12 1 -0.001260855 0.001297705 0.003378042 13 1 0.000111246 -0.000295863 0.001339778 14 1 -0.000185525 -0.001031400 0.001227013 15 1 -0.002549907 -0.003661850 0.001810700 16 1 0.000336310 0.001507026 -0.002707330 ------------------------------------------------------------------- Cartesian Forces: Max 0.015692732 RMS 0.004858442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017773787 RMS 0.003219834 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.48D-02 DEPred=-4.65D-02 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 1.24D+00 DXNew= 8.4853D-01 3.7091D+00 Trust test= 9.63D-01 RLast= 1.24D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00853 0.01648 0.02312 0.02364 0.03492 Eigenvalues --- 0.04369 0.05032 0.05991 0.06038 0.06350 Eigenvalues --- 0.06925 0.06951 0.07189 0.07435 0.07660 Eigenvalues --- 0.07923 0.07941 0.08022 0.08569 0.09356 Eigenvalues --- 0.11739 0.14524 0.14914 0.16131 0.17111 Eigenvalues --- 0.22081 0.36542 0.36594 0.36740 0.36745 Eigenvalues --- 0.36749 0.36834 0.36948 0.36949 0.36952 Eigenvalues --- 0.37042 0.43093 0.44439 0.47591 0.48361 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.75010186D-03 EMin= 8.53222326D-03 Quartic linear search produced a step of 0.02780. Iteration 1 RMS(Cart)= 0.01880562 RMS(Int)= 0.00041565 Iteration 2 RMS(Cart)= 0.00025134 RMS(Int)= 0.00033452 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00033452 Iteration 1 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63719 0.00543 0.00070 0.01250 0.01320 2.65039 R2 2.02416 0.00321 0.00010 0.00931 0.00942 2.03358 R3 2.03695 -0.00010 0.00031 -0.00013 0.00019 2.03714 R4 3.53054 0.01648 0.00000 0.00000 0.00000 3.53054 R5 2.63012 0.00813 0.00042 0.01793 0.01835 2.64848 R6 2.02500 0.00246 -0.00025 0.00677 0.00652 2.03152 R7 2.03646 -0.00007 0.00030 -0.00005 0.00025 2.03671 R8 2.02247 0.00381 0.00003 0.01094 0.01097 2.03343 R9 3.53900 0.01777 0.00000 0.00000 0.00000 3.53900 R10 2.63289 0.00576 0.00062 0.01303 0.01366 2.64655 R11 2.02411 0.00318 0.00012 0.00924 0.00936 2.03347 R12 2.03699 -0.00017 0.00032 -0.00035 -0.00003 2.03695 R13 2.63325 0.00835 0.00042 0.01852 0.01894 2.65219 R14 2.02491 0.00252 -0.00025 0.00694 0.00669 2.03161 R15 2.03642 -0.00002 0.00030 0.00006 0.00036 2.03678 R16 2.02292 0.00373 0.00005 0.01072 0.01077 2.03368 A1 2.04272 0.00023 -0.00250 0.00927 0.00600 2.04872 A2 2.05741 0.00065 -0.00086 0.00376 0.00231 2.05972 A3 1.80084 0.00034 0.00290 0.00588 0.00856 1.80940 A4 1.97883 -0.00096 -0.00157 -0.01170 -0.01414 1.96469 A5 1.73899 -0.00128 0.00495 -0.01329 -0.00814 1.73086 A6 1.77499 0.00097 0.00293 0.00445 0.00743 1.78243 A7 2.05942 0.00069 -0.00129 0.01922 0.01711 2.07653 A8 2.08345 -0.00092 -0.00002 -0.01812 -0.01840 2.06505 A9 2.07895 -0.00018 -0.00013 -0.01244 -0.01284 2.06610 A10 2.05719 0.00059 -0.00079 0.00423 0.00291 2.06009 A11 2.04188 0.00058 -0.00253 0.01362 0.01029 2.05216 A12 1.79357 0.00114 0.00293 0.01146 0.01428 1.80784 A13 1.98526 -0.00116 -0.00145 -0.01625 -0.01852 1.96674 A14 1.77625 0.00016 0.00237 0.00062 0.00298 1.77924 A15 1.73713 -0.00143 0.00519 -0.01574 -0.01046 1.72667 A16 1.80251 -0.00002 0.00284 0.00410 0.00679 1.80930 A17 1.73238 -0.00113 0.00507 -0.01173 -0.00645 1.72593 A18 1.77307 0.00111 0.00271 0.00401 0.00674 1.77981 A19 2.04467 0.00038 -0.00253 0.00986 0.00653 2.05120 A20 2.05889 0.00060 -0.00076 0.00337 0.00207 2.06096 A21 1.97970 -0.00099 -0.00153 -0.01143 -0.01381 1.96589 A22 2.06029 0.00050 -0.00127 0.01835 0.01626 2.07655 A23 2.08393 -0.00080 -0.00002 -0.01791 -0.01821 2.06571 A24 2.07805 -0.00012 -0.00015 -0.01194 -0.01237 2.06569 A25 1.79229 0.00142 0.00293 0.01300 0.01577 1.80806 A26 1.77873 0.00006 0.00247 0.00079 0.00328 1.78201 A27 1.74306 -0.00157 0.00522 -0.01736 -0.01207 1.73099 A28 2.05707 0.00053 -0.00084 0.00304 0.00165 2.05872 A29 2.03849 0.00059 -0.00257 0.01505 0.01169 2.05018 A30 1.98423 -0.00114 -0.00147 -0.01653 -0.01886 1.96538 D1 -0.70580 -0.00074 -0.01193 -0.02070 -0.03224 -0.73804 D2 2.80795 0.00050 -0.00569 0.01483 0.00945 2.81740 D3 3.12143 -0.00026 0.00003 -0.01815 -0.01833 3.10310 D4 0.35199 0.00098 0.00627 0.01738 0.02337 0.37536 D5 1.18289 -0.00197 -0.00499 -0.02915 -0.03419 1.14870 D6 -1.58656 -0.00073 0.00126 0.00638 0.00751 -1.57905 D7 -0.99620 0.00135 0.00055 0.03152 0.03214 -0.96406 D8 -3.13399 0.00019 -0.00019 0.02275 0.02261 -3.11138 D9 1.10774 0.00189 -0.00027 0.04578 0.04557 1.15330 D10 1.11368 0.00123 -0.00019 0.03855 0.03844 1.15212 D11 -1.02411 0.00007 -0.00093 0.02978 0.02890 -0.99521 D12 -3.06557 0.00178 -0.00101 0.05281 0.05186 -3.01371 D13 -3.13621 0.00010 -0.00028 0.02323 0.02299 -3.11322 D14 1.00919 -0.00106 -0.00102 0.01446 0.01346 1.02264 D15 -1.03228 0.00064 -0.00110 0.03749 0.03642 -0.99586 D16 -3.10721 0.00015 0.00052 0.01185 0.01258 -3.09463 D17 0.70968 0.00057 0.01216 0.01562 0.02750 0.73717 D18 -1.17199 0.00136 0.00490 0.02195 0.02698 -1.14501 D19 -0.33678 -0.00125 -0.00569 -0.02485 -0.03035 -0.36714 D20 -2.80308 -0.00082 0.00594 -0.02107 -0.01543 -2.81852 D21 1.59843 -0.00004 -0.00132 -0.01475 -0.01595 1.58249 D22 0.98580 -0.00120 -0.00046 -0.02493 -0.02545 0.96035 D23 -1.12428 -0.00118 0.00031 -0.03256 -0.03233 -1.15660 D24 3.12731 -0.00009 0.00042 -0.01795 -0.01759 3.10973 D25 3.12322 -0.00004 0.00029 -0.01555 -0.01530 3.10792 D26 1.01315 -0.00002 0.00107 -0.02318 -0.02218 0.99097 D27 -1.01845 0.00107 0.00117 -0.00857 -0.00743 -1.02589 D28 -1.12006 -0.00168 0.00034 -0.03766 -0.03738 -1.15744 D29 3.05305 -0.00166 0.00111 -0.04529 -0.04426 3.00879 D30 1.02146 -0.00057 0.00121 -0.03068 -0.02952 0.99194 D31 -1.17591 0.00196 0.00487 0.02535 0.03025 -1.14566 D32 1.59468 0.00070 -0.00138 -0.01070 -0.01198 1.58270 D33 0.70669 0.00074 0.01193 0.01790 0.02945 0.73614 D34 -2.80590 -0.00052 0.00568 -0.01815 -0.01278 -2.81869 D35 -3.11388 0.00035 0.00012 0.01621 0.01650 -3.09738 D36 -0.34328 -0.00091 -0.00614 -0.01985 -0.02573 -0.36902 D37 1.17711 -0.00131 -0.00489 -0.02421 -0.02925 1.14786 D38 3.11445 -0.00007 -0.00041 -0.01342 -0.01406 3.10038 D39 -0.70949 -0.00054 -0.01215 -0.01746 -0.02933 -0.73882 D40 -1.59476 0.00010 0.00133 0.01305 0.01425 -1.58051 D41 0.34258 0.00133 0.00582 0.02384 0.02944 0.37201 D42 2.80182 0.00086 -0.00593 0.01980 0.01417 2.81599 Item Value Threshold Converged? Maximum Force 0.008338 0.000450 NO RMS Force 0.001943 0.000300 NO Maximum Displacement 0.073435 0.001800 NO RMS Displacement 0.018781 0.001200 NO Predicted change in Energy=-9.550644D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.523888 6.705765 4.622459 2 6 0 -4.998421 7.766277 5.408090 3 6 0 -4.247137 8.947238 5.479803 4 1 0 -4.109275 6.949813 3.659866 5 1 0 -5.095355 5.791822 4.607119 6 1 0 -4.603078 9.735813 6.122503 7 1 0 -3.814913 9.318936 4.567170 8 1 0 -5.675748 7.541947 6.212202 9 6 0 -2.676234 8.416930 6.350588 10 6 0 -2.204736 7.356951 5.566041 11 6 0 -2.959187 6.175641 5.494896 12 1 0 -3.092811 8.176260 7.313113 13 1 0 -2.106950 9.332176 6.361999 14 1 0 -2.600956 5.385040 4.855905 15 1 0 -3.389437 5.805632 6.409303 16 1 0 -1.526973 7.579157 4.761642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402527 0.000000 3 C 2.415746 1.401513 0.000000 4 H 1.076126 2.124495 2.705713 0.000000 5 H 1.078008 2.132937 3.381967 1.791810 0.000000 6 H 3.381951 2.132078 1.077780 3.751029 4.253680 7 H 2.708203 2.125697 1.076047 2.553937 3.752554 8 H 2.133838 1.075032 2.133584 3.052683 2.444603 9 C 3.054234 2.589247 1.872760 3.383197 3.972785 10 C 2.587056 2.827927 2.589952 2.725167 3.424155 11 C 1.868280 2.587688 3.056271 2.299865 2.344926 12 H 3.383779 2.725537 2.299544 3.985422 4.125304 13 H 3.970595 3.423827 2.346668 4.121466 4.954218 14 H 2.344457 3.423891 3.973464 2.480735 2.539565 15 H 2.300008 2.726791 3.386637 3.063776 2.481575 16 H 3.124690 3.536079 3.128369 2.877198 3.993970 6 7 8 9 10 6 H 0.000000 7 H 1.792778 0.000000 8 H 2.443709 3.053937 0.000000 9 C 2.346103 2.300170 3.127592 0.000000 10 C 3.423548 2.727599 3.535488 1.400493 0.000000 11 C 3.971284 3.387218 3.124264 2.415709 1.403479 12 H 2.476018 3.060612 2.878528 1.076064 2.124195 13 H 2.539870 2.477645 3.995458 1.077910 2.131812 14 H 4.953987 4.127056 3.993261 3.381139 2.133007 15 H 4.123288 3.989711 2.877648 2.707579 2.126312 16 H 3.995689 2.880854 4.395207 2.132467 1.075079 11 12 13 14 15 11 C 0.000000 12 H 2.706704 0.000000 13 H 3.382586 1.792396 0.000000 14 H 1.077817 3.751094 4.253498 0.000000 15 H 1.076179 2.554357 3.752802 1.792107 0.000000 16 H 2.135125 3.052603 2.443479 2.444683 3.054333 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.199612 -0.907626 0.259833 2 6 0 0.012105 -1.390645 -0.255449 3 6 0 1.216067 -0.889705 0.258140 4 1 0 -1.267509 -0.778158 1.325983 5 1 0 -2.116125 -1.276710 -0.171308 6 1 0 2.137377 -1.238554 -0.179011 7 1 0 1.286341 -0.757194 1.323681 8 1 0 0.014162 -1.810518 -1.245093 9 6 0 1.199305 0.910388 -0.258209 10 6 0 -0.011862 1.390654 0.255405 11 6 0 -1.216290 0.886889 -0.259695 12 1 0 1.270106 0.778369 -1.323794 13 1 0 2.115408 1.276245 0.176294 14 1 0 -2.137928 1.239161 0.174098 15 1 0 -1.284155 0.756333 -1.325768 16 1 0 -0.015947 1.811295 1.244769 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5974550 4.3697155 2.5863171 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.0348576935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\ChairOptFrozenCo-or.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992556 0.000587 -0.000133 0.121784 Ang= 13.99 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724691. 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) = -231.615434315 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011304585 0.005709685 -0.005099279 2 6 -0.000122461 0.001316182 -0.001659011 3 6 -0.013269562 0.001160871 -0.007068482 4 1 -0.000142440 -0.000559602 -0.000069660 5 1 -0.000351475 0.000484140 0.000190065 6 1 -0.000503312 -0.000209814 -0.000218979 7 1 -0.000101367 0.000344154 0.000337370 8 1 -0.000067123 -0.000075886 0.000439073 9 6 0.012384660 -0.006046724 0.005780066 10 6 0.000179008 -0.001300848 0.001690928 11 6 0.012113869 -0.000783743 0.006413197 12 1 0.000180138 0.000513270 0.000005691 13 1 0.000364129 -0.000466443 -0.000141825 14 1 0.000510478 0.000217498 0.000165334 15 1 0.000114057 -0.000361719 -0.000335258 16 1 0.000015985 0.000058979 -0.000429230 ------------------------------------------------------------------- Cartesian Forces: Max 0.013269562 RMS 0.004177525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015665237 RMS 0.002346537 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -9.18D-04 DEPred=-9.55D-04 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 1.4270D+00 5.6729D-01 Trust test= 9.61D-01 RLast= 1.89D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00848 0.01569 0.02298 0.02324 0.03469 Eigenvalues --- 0.04313 0.04788 0.05894 0.05908 0.06294 Eigenvalues --- 0.06848 0.06879 0.07165 0.07430 0.07858 Eigenvalues --- 0.08054 0.08062 0.08115 0.08527 0.09478 Eigenvalues --- 0.11806 0.14447 0.14741 0.16067 0.17066 Eigenvalues --- 0.22084 0.36323 0.36542 0.36739 0.36745 Eigenvalues --- 0.36749 0.36816 0.36948 0.36950 0.36952 Eigenvalues --- 0.37109 0.43141 0.44595 0.47679 0.56993 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.25338595D-04 EMin= 8.47748268D-03 Quartic linear search produced a step of 0.01287. Iteration 1 RMS(Cart)= 0.00402476 RMS(Int)= 0.00001983 Iteration 2 RMS(Cart)= 0.00001830 RMS(Int)= 0.00000959 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000959 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65039 -0.00183 0.00017 -0.00250 -0.00233 2.64806 R2 2.03358 -0.00012 0.00012 0.00043 0.00055 2.03413 R3 2.03714 -0.00023 0.00000 -0.00040 -0.00040 2.03674 R4 3.53054 0.01445 0.00000 0.00000 0.00000 3.53054 R5 2.64848 -0.00272 0.00024 -0.00428 -0.00405 2.64443 R6 2.03152 0.00039 0.00008 0.00132 0.00140 2.03292 R7 2.03671 -0.00012 0.00000 -0.00011 -0.00010 2.03661 R8 2.03343 -0.00021 0.00014 0.00023 0.00037 2.03380 R9 3.53900 0.01567 0.00000 0.00000 0.00000 3.53900 R10 2.64655 -0.00182 0.00018 -0.00249 -0.00231 2.64423 R11 2.03347 -0.00018 0.00012 0.00027 0.00039 2.03386 R12 2.03695 -0.00021 0.00000 -0.00036 -0.00036 2.03660 R13 2.65219 -0.00269 0.00024 -0.00417 -0.00393 2.64826 R14 2.03161 0.00034 0.00009 0.00121 0.00129 2.03290 R15 2.03678 -0.00009 0.00000 -0.00002 -0.00002 2.03676 R16 2.03368 -0.00021 0.00014 0.00023 0.00037 2.03405 A1 2.04872 0.00036 0.00008 0.00392 0.00399 2.05270 A2 2.05972 -0.00062 0.00003 -0.00654 -0.00651 2.05321 A3 1.80940 0.00051 0.00011 0.00402 0.00412 1.81352 A4 1.96469 -0.00001 -0.00018 -0.00143 -0.00162 1.96307 A5 1.73086 -0.00040 -0.00010 -0.00068 -0.00079 1.73007 A6 1.78243 0.00029 0.00010 0.00279 0.00290 1.78532 A7 2.07653 -0.00074 0.00022 -0.00182 -0.00163 2.07490 A8 2.06505 0.00036 -0.00024 -0.00071 -0.00097 2.06408 A9 2.06610 0.00020 -0.00017 -0.00182 -0.00201 2.06409 A10 2.06009 -0.00055 0.00004 -0.00545 -0.00543 2.05467 A11 2.05216 0.00030 0.00013 0.00260 0.00272 2.05489 A12 1.80784 0.00038 0.00018 0.00417 0.00436 1.81220 A13 1.96674 -0.00004 -0.00024 -0.00198 -0.00223 1.96451 A14 1.77924 0.00039 0.00004 0.00340 0.00345 1.78269 A15 1.72667 -0.00032 -0.00013 -0.00022 -0.00036 1.72631 A16 1.80930 0.00023 0.00009 0.00335 0.00344 1.81273 A17 1.72593 -0.00032 -0.00008 -0.00014 -0.00023 1.72570 A18 1.77981 0.00044 0.00009 0.00285 0.00295 1.78276 A19 2.05120 0.00040 0.00008 0.00349 0.00357 2.05478 A20 2.06096 -0.00058 0.00003 -0.00611 -0.00609 2.05487 A21 1.96589 -0.00004 -0.00018 -0.00133 -0.00151 1.96438 A22 2.07655 -0.00073 0.00021 -0.00178 -0.00160 2.07495 A23 2.06571 0.00039 -0.00023 -0.00082 -0.00109 2.06463 A24 2.06569 0.00015 -0.00016 -0.00194 -0.00212 2.06356 A25 1.80806 0.00062 0.00020 0.00480 0.00500 1.81306 A26 1.78201 0.00024 0.00004 0.00328 0.00333 1.78534 A27 1.73099 -0.00035 -0.00016 -0.00045 -0.00061 1.73037 A28 2.05872 -0.00057 0.00002 -0.00573 -0.00572 2.05299 A29 2.05018 0.00022 0.00015 0.00258 0.00272 2.05290 A30 1.96538 -0.00001 -0.00024 -0.00193 -0.00218 1.96319 D1 -0.73804 -0.00047 -0.00041 -0.01131 -0.01173 -0.74976 D2 2.81740 -0.00004 0.00012 0.00044 0.00056 2.81796 D3 3.10310 -0.00008 -0.00024 -0.00494 -0.00518 3.09792 D4 0.37536 0.00035 0.00030 0.00681 0.00710 0.38246 D5 1.14870 -0.00048 -0.00044 -0.00795 -0.00838 1.14032 D6 -1.57905 -0.00005 0.00010 0.00380 0.00391 -1.57514 D7 -0.96406 -0.00041 0.00041 0.00315 0.00358 -0.96048 D8 -3.11138 -0.00014 0.00029 0.00612 0.00641 -3.10497 D9 1.15330 -0.00009 0.00059 0.00739 0.00798 1.16128 D10 1.15212 0.00000 0.00049 0.00849 0.00899 1.16110 D11 -0.99521 0.00027 0.00037 0.01146 0.01182 -0.98338 D12 -3.01371 0.00032 0.00067 0.01272 0.01339 -3.00032 D13 -3.11322 -0.00005 0.00030 0.00754 0.00784 -3.10538 D14 1.02264 0.00021 0.00017 0.01051 0.01067 1.03332 D15 -0.99586 0.00026 0.00047 0.01178 0.01224 -0.98362 D16 -3.09463 0.00000 0.00016 0.00183 0.00200 -3.09263 D17 0.73717 0.00045 0.00035 0.00968 0.01003 0.74721 D18 -1.14501 0.00048 0.00035 0.00623 0.00657 -1.13844 D19 -0.36714 -0.00039 -0.00039 -0.00966 -0.01004 -0.37718 D20 -2.81852 0.00006 -0.00020 -0.00181 -0.00201 -2.82052 D21 1.58249 0.00009 -0.00021 -0.00527 -0.00547 1.57701 D22 0.96035 0.00045 -0.00033 -0.00037 -0.00070 0.95965 D23 -1.15660 0.00006 -0.00042 -0.00520 -0.00562 -1.16222 D24 3.10973 0.00008 -0.00023 -0.00454 -0.00477 3.10496 D25 3.10792 0.00016 -0.00020 -0.00325 -0.00344 3.10448 D26 0.99097 -0.00023 -0.00029 -0.00808 -0.00836 0.98261 D27 -1.02589 -0.00020 -0.00010 -0.00742 -0.00751 -1.03339 D28 -1.15744 0.00012 -0.00048 -0.00448 -0.00496 -1.16240 D29 3.00879 -0.00026 -0.00057 -0.00931 -0.00988 2.99891 D30 0.99194 -0.00024 -0.00038 -0.00865 -0.00903 0.98291 D31 -1.14566 0.00055 0.00039 0.00674 0.00712 -1.13855 D32 1.58270 0.00010 -0.00015 -0.00557 -0.00573 1.57697 D33 0.73614 0.00047 0.00038 0.01014 0.01053 0.74666 D34 -2.81869 0.00002 -0.00016 -0.00216 -0.00232 -2.82101 D35 -3.09738 0.00013 0.00021 0.00389 0.00410 -3.09327 D36 -0.36902 -0.00032 -0.00033 -0.00842 -0.00874 -0.37776 D37 1.14786 -0.00041 -0.00038 -0.00760 -0.00796 1.13990 D38 3.10038 0.00004 -0.00018 -0.00308 -0.00326 3.09712 D39 -0.73882 -0.00047 -0.00038 -0.01116 -0.01153 -0.75036 D40 -1.58051 -0.00001 0.00018 0.00444 0.00463 -1.57588 D41 0.37201 0.00044 0.00038 0.00896 0.00933 0.38134 D42 2.81599 -0.00008 0.00018 0.00088 0.00106 2.81705 Item Value Threshold Converged? Maximum Force 0.002708 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 0.011557 0.001800 NO RMS Displacement 0.004025 0.001200 NO Predicted change in Energy=-6.277228D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.524281 6.707328 4.623589 2 6 0 -5.001483 7.768620 5.404333 3 6 0 -4.247323 8.944993 5.479364 4 1 0 -4.111154 6.944485 3.658316 5 1 0 -5.099942 5.796206 4.612834 6 1 0 -4.608181 9.731793 6.121406 7 1 0 -3.814111 9.321178 4.568811 8 1 0 -5.676732 7.544076 6.211120 9 6 0 -2.676547 8.415000 6.350570 10 6 0 -2.201557 7.355200 5.570083 11 6 0 -2.958270 6.178106 5.494222 12 1 0 -3.092779 8.179572 7.314770 13 1 0 -2.103282 9.327563 6.359509 14 1 0 -2.594841 5.390660 4.854286 15 1 0 -3.388476 5.801736 6.406279 16 1 0 -1.526142 7.578884 4.763207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401293 0.000000 3 C 2.411679 1.399371 0.000000 4 H 1.076415 2.126137 2.708651 0.000000 5 H 1.077797 2.127576 3.375306 1.790907 0.000000 6 H 3.376075 2.126719 1.077725 3.752724 4.243403 7 H 2.709161 2.125650 1.076241 2.562403 3.752430 8 H 2.132732 1.075772 2.131019 3.054072 2.437675 9 C 3.051676 2.592007 1.872760 3.386554 3.968709 10 C 2.590489 2.835132 2.592456 2.733149 3.427452 11 C 1.868280 2.590856 3.052465 2.299355 2.347222 12 H 3.385137 2.731630 2.299469 3.991515 4.124270 13 H 3.967403 3.426695 2.349027 4.123962 4.949882 14 H 2.347249 3.427706 3.969219 2.478694 2.549176 15 H 2.299594 2.733920 3.387750 3.062587 2.479030 16 H 3.125370 3.539073 3.127932 2.881932 3.996573 6 7 8 9 10 6 H 0.000000 7 H 1.791565 0.000000 8 H 2.436382 3.053625 0.000000 9 C 2.348972 2.299973 3.127150 0.000000 10 C 3.426951 2.732755 3.538848 1.399268 0.000000 11 C 3.967904 3.386408 3.125677 2.411721 1.401399 12 H 2.475874 3.060046 2.880749 1.076270 2.125511 13 H 2.548453 2.476606 3.996547 1.077722 2.126750 14 H 4.950209 4.125178 3.997031 3.375230 2.127547 15 H 4.124825 3.992985 2.882699 2.709077 2.126323 16 H 3.997334 2.882392 4.396027 2.131253 1.075764 11 12 13 14 15 11 C 0.000000 12 H 2.708940 0.000000 13 H 3.376212 1.791511 0.000000 14 H 1.077808 3.752327 4.243411 0.000000 15 H 1.076373 2.562596 3.753048 1.790956 0.000000 16 H 2.132499 3.053793 2.437037 2.436952 3.053887 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198193 -0.907863 0.258358 2 6 0 0.012367 -1.394819 -0.252563 3 6 0 1.213420 -0.889909 0.258104 4 1 0 -1.274075 -0.779366 1.324379 5 1 0 -2.110799 -1.280124 -0.177781 6 1 0 2.132444 -1.243332 -0.180049 7 1 0 1.288232 -0.757201 1.323508 8 1 0 0.015765 -1.811767 -1.244243 9 6 0 1.197745 0.910252 -0.258038 10 6 0 -0.011577 1.394862 0.252495 11 6 0 -1.213868 0.887472 -0.258359 12 1 0 1.274520 0.778210 -1.323415 13 1 0 2.110791 1.279533 0.179528 14 1 0 -2.132471 1.243952 0.178402 15 1 0 -1.287996 0.758008 -1.324343 16 1 0 -0.015786 1.812118 1.244033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6117237 4.3588000 2.5853227 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.0842762728 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\ChairOptFrozenCo-or.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000188 0.000164 0.000109 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724691. 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) = -231.615495753 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011674884 0.004170120 -0.006380637 2 6 0.000845461 0.000027692 -0.000145028 3 6 -0.012878532 0.003986576 -0.007151437 4 1 -0.000156270 -0.000191412 0.000240606 5 1 0.000029869 -0.000141432 -0.000010847 6 1 0.000057261 0.000122720 0.000047482 7 1 -0.000091495 -0.000000672 0.000311831 8 1 -0.000067016 0.000030278 -0.000175305 9 6 0.012785503 -0.004520115 0.007014472 10 6 -0.000845002 -0.000063936 0.000134247 11 6 0.011761093 -0.003577469 0.006528908 12 1 0.000160443 0.000183546 -0.000243027 13 1 -0.000020087 0.000132802 0.000029195 14 1 -0.000065932 -0.000110832 -0.000061170 15 1 0.000097972 -0.000009993 -0.000301274 16 1 0.000061617 -0.000037873 0.000161984 ------------------------------------------------------------------- Cartesian Forces: Max 0.012878532 RMS 0.004223481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014844835 RMS 0.002154372 Search for a local minimum. Step number 5 out of a maximum of 98 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 5 DE= -6.14D-05 DEPred=-6.28D-05 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 5.30D-02 DXNew= 1.4270D+00 1.5901D-01 Trust test= 9.79D-01 RLast= 5.30D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00842 0.01347 0.02328 0.02471 0.03474 Eigenvalues --- 0.04287 0.04883 0.05884 0.05888 0.06285 Eigenvalues --- 0.06809 0.06857 0.07148 0.07449 0.07917 Eigenvalues --- 0.08081 0.08099 0.08144 0.08456 0.09514 Eigenvalues --- 0.11839 0.14397 0.14674 0.16956 0.18169 Eigenvalues --- 0.22089 0.36467 0.36542 0.36741 0.36745 Eigenvalues --- 0.36749 0.36948 0.36949 0.36951 0.37095 Eigenvalues --- 0.37576 0.43174 0.44602 0.47682 0.54286 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.56687195D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97904 0.02096 Iteration 1 RMS(Cart)= 0.00160675 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64806 -0.00024 0.00005 -0.00075 -0.00070 2.64736 R2 2.03413 -0.00032 -0.00001 -0.00079 -0.00080 2.03333 R3 2.03674 0.00010 0.00001 0.00022 0.00023 2.03697 R4 3.53054 0.01367 0.00000 0.00000 0.00000 3.53054 R5 2.64443 -0.00028 0.00008 -0.00095 -0.00087 2.64356 R6 2.03292 -0.00010 -0.00003 -0.00012 -0.00015 2.03276 R7 2.03661 0.00010 0.00000 0.00024 0.00024 2.03685 R8 2.03380 -0.00030 -0.00001 -0.00076 -0.00077 2.03303 R9 3.53900 0.01484 0.00000 0.00000 0.00000 3.53900 R10 2.64423 -0.00023 0.00005 -0.00069 -0.00064 2.64359 R11 2.03386 -0.00032 -0.00001 -0.00081 -0.00082 2.03304 R12 2.03660 0.00010 0.00001 0.00022 0.00023 2.03683 R13 2.64826 -0.00029 0.00008 -0.00101 -0.00093 2.64734 R14 2.03290 -0.00009 -0.00003 -0.00012 -0.00015 2.03275 R15 2.03676 0.00010 0.00000 0.00024 0.00024 2.03700 R16 2.03405 -0.00029 -0.00001 -0.00074 -0.00074 2.03331 A1 2.05270 -0.00005 -0.00008 0.00126 0.00118 2.05388 A2 2.05321 0.00013 0.00014 0.00009 0.00022 2.05343 A3 1.81352 0.00003 -0.00009 -0.00023 -0.00032 1.81320 A4 1.96307 -0.00005 0.00003 -0.00071 -0.00067 1.96240 A5 1.73007 0.00000 0.00002 -0.00045 -0.00043 1.72963 A6 1.78532 -0.00009 -0.00006 -0.00031 -0.00037 1.78495 A7 2.07490 0.00021 0.00003 0.00261 0.00265 2.07754 A8 2.06408 -0.00013 0.00002 -0.00123 -0.00121 2.06287 A9 2.06409 -0.00004 0.00004 -0.00088 -0.00084 2.06326 A10 2.05467 0.00016 0.00011 0.00034 0.00045 2.05512 A11 2.05489 0.00000 -0.00006 0.00103 0.00097 2.05586 A12 1.81220 -0.00017 -0.00009 -0.00006 -0.00016 1.81204 A13 1.96451 -0.00008 0.00005 -0.00087 -0.00082 1.96369 A14 1.78269 0.00003 -0.00007 -0.00006 -0.00013 1.78256 A15 1.72631 0.00002 0.00001 -0.00069 -0.00069 1.72562 A16 1.81273 -0.00022 -0.00007 -0.00049 -0.00057 1.81217 A17 1.72570 0.00005 0.00000 -0.00026 -0.00025 1.72545 A18 1.78276 0.00006 -0.00006 -0.00018 -0.00024 1.78252 A19 2.05478 0.00000 -0.00007 0.00119 0.00111 2.05589 A20 2.05487 0.00016 0.00013 0.00014 0.00026 2.05513 A21 1.96438 -0.00008 0.00003 -0.00072 -0.00069 1.96370 A22 2.07495 0.00021 0.00003 0.00258 0.00261 2.07756 A23 2.06463 -0.00009 0.00002 -0.00120 -0.00117 2.06346 A24 2.06356 -0.00008 0.00004 -0.00092 -0.00088 2.06269 A25 1.81306 0.00008 -0.00010 0.00015 0.00004 1.81311 A26 1.78534 -0.00013 -0.00007 -0.00022 -0.00029 1.78506 A27 1.73037 0.00000 0.00001 -0.00066 -0.00065 1.72972 A28 2.05299 0.00013 0.00012 0.00026 0.00038 2.05337 A29 2.05290 -0.00006 -0.00006 0.00104 0.00098 2.05388 A30 1.96319 -0.00005 0.00005 -0.00084 -0.00080 1.96240 D1 -0.74976 0.00005 0.00025 -0.00129 -0.00104 -0.75081 D2 2.81796 -0.00005 -0.00001 -0.00234 -0.00235 2.81561 D3 3.09792 0.00003 0.00011 -0.00193 -0.00182 3.09610 D4 0.38246 -0.00007 -0.00015 -0.00298 -0.00313 0.37933 D5 1.14032 0.00005 0.00018 -0.00143 -0.00126 1.13906 D6 -1.57514 -0.00004 -0.00008 -0.00248 -0.00256 -1.57770 D7 -0.96048 0.00018 -0.00007 0.00327 0.00320 -0.95728 D8 -3.10497 0.00006 -0.00013 0.00302 0.00289 -3.10208 D9 1.16128 0.00015 -0.00017 0.00419 0.00402 1.16531 D10 1.16110 0.00014 -0.00019 0.00439 0.00420 1.16530 D11 -0.98338 0.00002 -0.00025 0.00414 0.00389 -0.97949 D12 -3.00032 0.00011 -0.00028 0.00531 0.00503 -2.99529 D13 -3.10538 0.00006 -0.00016 0.00341 0.00324 -3.10214 D14 1.03332 -0.00006 -0.00022 0.00316 0.00293 1.03625 D15 -0.98362 0.00003 -0.00026 0.00433 0.00407 -0.97955 D16 -3.09263 0.00001 -0.00004 0.00071 0.00067 -3.09196 D17 0.74721 -0.00008 -0.00021 0.00032 0.00011 0.74732 D18 -1.13844 0.00000 -0.00014 0.00076 0.00062 -1.13782 D19 -0.37718 0.00009 0.00021 0.00168 0.00189 -0.37529 D20 -2.82052 0.00000 0.00004 0.00129 0.00133 -2.81919 D21 1.57701 0.00008 0.00011 0.00172 0.00184 1.57885 D22 0.95965 -0.00017 0.00001 -0.00231 -0.00229 0.95736 D23 -1.16222 -0.00012 0.00012 -0.00333 -0.00321 -1.16544 D24 3.10496 -0.00006 0.00010 -0.00244 -0.00234 3.10262 D25 3.10448 -0.00005 0.00007 -0.00198 -0.00191 3.10257 D26 0.98261 0.00000 0.00018 -0.00301 -0.00283 0.97978 D27 -1.03339 0.00005 0.00016 -0.00212 -0.00196 -1.03535 D28 -1.16240 -0.00012 0.00010 -0.00313 -0.00303 -1.16543 D29 2.99891 -0.00007 0.00021 -0.00416 -0.00395 2.99496 D30 0.98291 -0.00001 0.00019 -0.00327 -0.00308 0.97983 D31 -1.13855 0.00002 -0.00015 0.00088 0.00073 -1.13782 D32 1.57697 0.00011 0.00012 0.00180 0.00192 1.57889 D33 0.74666 -0.00006 -0.00022 0.00077 0.00055 0.74721 D34 -2.82101 0.00003 0.00005 0.00169 0.00174 -2.81927 D35 -3.09327 0.00003 -0.00009 0.00136 0.00128 -3.09200 D36 -0.37776 0.00011 0.00018 0.00229 0.00247 -0.37529 D37 1.13990 0.00009 0.00017 -0.00112 -0.00095 1.13895 D38 3.09712 0.00005 0.00007 -0.00116 -0.00109 3.09602 D39 -0.75036 0.00007 0.00024 -0.00086 -0.00062 -0.75097 D40 -1.57588 0.00000 -0.00010 -0.00197 -0.00207 -1.57795 D41 0.38134 -0.00004 -0.00020 -0.00202 -0.00221 0.37913 D42 2.81705 -0.00002 -0.00002 -0.00171 -0.00173 2.81532 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.006420 0.001800 NO RMS Displacement 0.001606 0.001200 NO Predicted change in Energy=-4.575603D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.524662 6.706645 4.623590 2 6 0 -5.000193 7.768891 5.403392 3 6 0 -4.247203 8.945387 5.479677 4 1 0 -4.112159 6.941087 3.657860 5 1 0 -5.100566 5.795510 4.614789 6 1 0 -4.608507 9.731696 6.122284 7 1 0 -3.813337 9.323105 4.570551 8 1 0 -5.676502 7.544761 6.209299 9 6 0 -2.676403 8.415554 6.350936 10 6 0 -2.202842 7.355126 5.571046 11 6 0 -2.958158 6.177822 5.493578 12 1 0 -3.092380 8.182334 7.315300 13 1 0 -2.102842 9.328086 6.358651 14 1 0 -2.594289 5.391326 4.852513 15 1 0 -3.388575 5.799306 6.404182 16 1 0 -1.526483 7.578766 4.765052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400923 0.000000 3 C 2.412847 1.398913 0.000000 4 H 1.075991 2.126204 2.711912 0.000000 5 H 1.077919 2.127487 3.376090 1.790254 0.000000 6 H 3.376988 2.126695 1.077853 3.755961 4.243610 7 H 2.711947 2.125519 1.075834 2.568328 3.755375 8 H 2.131583 1.075693 2.130023 3.053102 2.435989 9 C 3.052893 2.591527 1.872760 3.389410 3.969308 10 C 2.590183 2.832752 2.591658 2.734446 3.426898 11 C 1.868280 2.590278 3.053072 2.298728 2.346986 12 H 3.387387 2.732412 2.298995 3.994684 4.125832 13 H 3.968325 3.426114 2.348902 4.126668 4.950404 14 H 2.347086 3.427047 3.969485 2.476466 2.549764 15 H 2.298797 2.734622 3.389658 3.060967 2.476460 16 H 3.125649 3.536988 3.127404 2.884133 3.997080 6 7 8 9 10 6 H 0.000000 7 H 1.790842 0.000000 8 H 2.435338 3.052767 0.000000 9 C 2.348944 2.299138 3.127129 0.000000 10 C 3.426248 2.732696 3.536897 1.398927 0.000000 11 C 3.968494 3.387642 3.125727 2.412860 1.400909 12 H 2.474359 3.058559 2.882259 1.075838 2.125552 13 H 2.548947 2.474494 3.996699 1.077843 2.126710 14 H 4.950576 4.126072 3.997272 3.376088 2.127447 15 H 4.126911 3.994970 2.884303 2.711970 2.126182 16 H 3.997006 2.882750 4.394276 2.130155 1.075687 11 12 13 14 15 11 C 0.000000 12 H 2.711965 0.000000 13 H 3.376993 1.790841 0.000000 14 H 1.077933 3.755414 4.243590 0.000000 15 H 1.075980 2.568402 3.755991 1.790255 0.000000 16 H 2.131452 3.052883 2.435543 2.435724 3.052967 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204447 -0.900821 0.257631 2 6 0 0.003894 -1.393817 -0.251735 3 6 0 1.208398 -0.897301 0.257773 4 1 0 -1.282381 -0.772369 1.323081 5 1 0 -2.118625 -1.267129 -0.180554 6 1 0 2.124972 -1.256394 -0.181218 7 1 0 1.285936 -0.764780 1.322595 8 1 0 0.004772 -1.811734 -1.242925 9 6 0 1.203957 0.903100 -0.257751 10 6 0 -0.002952 1.393831 0.251709 11 6 0 -1.208890 0.894996 -0.257629 12 1 0 1.282146 0.770783 -1.322554 13 1 0 2.118780 1.266649 0.181198 14 1 0 -2.124799 1.256917 0.180623 15 1 0 -1.286252 0.766256 -1.323074 16 1 0 -0.004311 1.811875 1.242840 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6091577 4.3623964 2.5847789 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.1013146148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\ChairOptFrozenCo-or.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000090 0.000025 0.003059 Ang= -0.35 deg. Keep R1 ints in memory in canonical form, NReq=4724691. 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) = -231.615500801 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011559081 0.003990984 -0.006376623 2 6 0.000106623 -0.000072627 0.000110539 3 6 -0.012692733 0.004198961 -0.007063020 4 1 -0.000000516 -0.000023259 -0.000020568 5 1 -0.000000753 -0.000009305 0.000029324 6 1 0.000004213 -0.000015541 0.000020956 7 1 0.000019427 0.000031564 -0.000002650 8 1 -0.000101537 0.000021466 -0.000067837 9 6 0.012678580 -0.004349991 0.006991760 10 6 -0.000110411 0.000046756 -0.000116649 11 6 0.011582194 -0.003810864 0.006452864 12 1 0.000002335 0.000019974 0.000024696 13 1 0.000002193 0.000006999 -0.000023374 14 1 -0.000009841 0.000018161 -0.000025097 15 1 -0.000021005 -0.000032804 0.000003098 16 1 0.000100312 -0.000020473 0.000062581 ------------------------------------------------------------------- Cartesian Forces: Max 0.012692733 RMS 0.004177774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014996630 RMS 0.002175772 Search for a local minimum. Step number 6 out of a maximum of 98 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 5 6 DE= -5.05D-06 DEPred=-4.58D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 1.4270D+00 5.1886D-02 Trust test= 1.10D+00 RLast= 1.73D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00839 0.01192 0.02326 0.02332 0.03468 Eigenvalues --- 0.04287 0.04877 0.05886 0.05887 0.06282 Eigenvalues --- 0.06790 0.06853 0.07146 0.07445 0.07838 Eigenvalues --- 0.08065 0.08082 0.08144 0.08557 0.09502 Eigenvalues --- 0.11835 0.14362 0.14687 0.16992 0.19463 Eigenvalues --- 0.22087 0.36453 0.36542 0.36740 0.36745 Eigenvalues --- 0.36747 0.36948 0.36948 0.36951 0.37090 Eigenvalues --- 0.38687 0.43164 0.44599 0.47670 0.53458 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.33426739D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11655 -0.10975 -0.00680 Iteration 1 RMS(Cart)= 0.00052371 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64736 -0.00006 -0.00010 -0.00013 -0.00023 2.64713 R2 2.03333 0.00001 -0.00009 0.00008 -0.00001 2.03332 R3 2.03697 0.00001 0.00002 0.00002 0.00005 2.03702 R4 3.53054 0.01384 0.00000 0.00000 0.00000 3.53054 R5 2.64356 -0.00004 -0.00013 -0.00002 -0.00015 2.64341 R6 2.03276 0.00001 -0.00001 0.00003 0.00002 2.03279 R7 2.03685 0.00000 0.00003 0.00000 0.00002 2.03687 R8 2.03303 0.00002 -0.00009 0.00010 0.00001 2.03305 R9 3.53900 0.01500 0.00000 0.00000 0.00000 3.53900 R10 2.64359 -0.00007 -0.00009 -0.00009 -0.00019 2.64340 R11 2.03304 0.00002 -0.00009 0.00009 0.00000 2.03304 R12 2.03683 0.00001 0.00002 0.00002 0.00004 2.03687 R13 2.64734 -0.00003 -0.00013 -0.00006 -0.00019 2.64714 R14 2.03275 0.00001 -0.00001 0.00004 0.00003 2.03279 R15 2.03700 0.00000 0.00003 -0.00001 0.00002 2.03702 R16 2.03331 0.00002 -0.00008 0.00010 0.00002 2.03333 A1 2.05388 0.00000 0.00016 0.00025 0.00042 2.05430 A2 2.05343 -0.00003 -0.00002 -0.00018 -0.00020 2.05323 A3 1.81320 0.00013 -0.00001 0.00001 0.00000 1.81320 A4 1.96240 0.00001 -0.00009 0.00005 -0.00004 1.96235 A5 1.72963 -0.00004 -0.00006 -0.00014 -0.00020 1.72944 A6 1.78495 -0.00006 -0.00002 -0.00004 -0.00006 1.78489 A7 2.07754 -0.00003 0.00030 -0.00009 0.00020 2.07775 A8 2.06287 -0.00001 -0.00015 0.00024 0.00009 2.06296 A9 2.06326 0.00005 -0.00011 0.00043 0.00032 2.06358 A10 2.05512 -0.00001 0.00002 -0.00016 -0.00015 2.05497 A11 2.05586 0.00005 0.00013 0.00028 0.00042 2.05628 A12 1.81204 -0.00010 0.00001 0.00007 0.00008 1.81212 A13 1.96369 -0.00001 -0.00011 0.00002 -0.00009 1.96360 A14 1.78256 0.00007 0.00001 -0.00006 -0.00005 1.78251 A15 1.72562 -0.00001 -0.00008 -0.00023 -0.00031 1.72531 A16 1.81217 -0.00011 -0.00004 -0.00001 -0.00005 1.81211 A17 1.72545 0.00000 -0.00003 -0.00010 -0.00013 1.72532 A18 1.78252 0.00008 -0.00001 0.00000 -0.00001 1.78251 A19 2.05589 0.00005 0.00015 0.00021 0.00037 2.05625 A20 2.05513 0.00000 -0.00001 -0.00016 -0.00017 2.05496 A21 1.96370 -0.00001 -0.00009 0.00003 -0.00007 1.96363 A22 2.07756 -0.00003 0.00029 -0.00010 0.00019 2.07775 A23 2.06346 0.00003 -0.00014 0.00023 0.00009 2.06355 A24 2.06269 0.00002 -0.00012 0.00043 0.00031 2.06300 A25 1.81311 0.00014 0.00004 0.00007 0.00010 1.81321 A26 1.78506 -0.00008 -0.00001 -0.00014 -0.00015 1.78491 A27 1.72972 -0.00004 -0.00008 -0.00023 -0.00031 1.72941 A28 2.05337 -0.00003 0.00000 -0.00015 -0.00015 2.05322 A29 2.05388 0.00000 0.00013 0.00031 0.00045 2.05433 A30 1.96240 0.00001 -0.00011 0.00004 -0.00007 1.96232 D1 -0.75081 0.00000 -0.00020 0.00000 -0.00021 -0.75101 D2 2.81561 -0.00004 -0.00027 -0.00157 -0.00184 2.81377 D3 3.09610 0.00003 -0.00025 -0.00018 -0.00043 3.09567 D4 0.37933 -0.00001 -0.00032 -0.00175 -0.00207 0.37727 D5 1.13906 0.00003 -0.00020 -0.00006 -0.00026 1.13880 D6 -1.57770 -0.00001 -0.00027 -0.00162 -0.00190 -1.57960 D7 -0.95728 -0.00002 0.00040 -0.00007 0.00033 -0.95696 D8 -3.10208 -0.00001 0.00038 0.00013 0.00051 -3.10157 D9 1.16531 0.00001 0.00052 0.00020 0.00073 1.16603 D10 1.16530 0.00000 0.00055 0.00015 0.00070 1.16600 D11 -0.97949 0.00002 0.00053 0.00035 0.00089 -0.97861 D12 -2.99529 0.00004 0.00068 0.00042 0.00110 -2.99419 D13 -3.10214 -0.00001 0.00043 0.00014 0.00058 -3.10156 D14 1.03625 0.00000 0.00041 0.00035 0.00076 1.03701 D15 -0.97955 0.00002 0.00056 0.00042 0.00097 -0.97858 D16 -3.09196 0.00004 0.00009 0.00012 0.00021 -3.09176 D17 0.74732 -0.00001 0.00008 -0.00010 -0.00002 0.74730 D18 -1.13782 0.00005 0.00012 0.00001 0.00013 -1.13769 D19 -0.37529 0.00006 0.00015 0.00163 0.00179 -0.37351 D20 -2.81919 0.00002 0.00014 0.00142 0.00156 -2.81763 D21 1.57885 0.00008 0.00018 0.00153 0.00171 1.58056 D22 0.95736 0.00003 -0.00027 0.00009 -0.00019 0.95717 D23 -1.16544 0.00002 -0.00041 -0.00010 -0.00052 -1.16595 D24 3.10262 0.00001 -0.00030 -0.00010 -0.00040 3.10222 D25 3.10257 0.00001 -0.00025 -0.00009 -0.00034 3.10223 D26 0.97978 0.00000 -0.00039 -0.00028 -0.00067 0.97911 D27 -1.03535 -0.00001 -0.00028 -0.00028 -0.00055 -1.03591 D28 -1.16543 0.00001 -0.00039 -0.00016 -0.00054 -1.16597 D29 2.99496 0.00000 -0.00053 -0.00034 -0.00087 2.99409 D30 0.97983 -0.00001 -0.00042 -0.00034 -0.00076 0.97907 D31 -1.13782 0.00006 0.00013 0.00001 0.00014 -1.13767 D32 1.57889 0.00009 0.00019 0.00154 0.00172 1.58061 D33 0.74721 0.00000 0.00014 -0.00003 0.00011 0.74732 D34 -2.81927 0.00003 0.00019 0.00150 0.00169 -2.81758 D35 -3.09200 0.00004 0.00018 0.00009 0.00027 -3.09173 D36 -0.37529 0.00007 0.00023 0.00162 0.00185 -0.37344 D37 1.13895 0.00004 -0.00016 0.00001 -0.00015 1.13879 D38 3.09602 0.00002 -0.00015 -0.00018 -0.00033 3.09569 D39 -0.75097 0.00000 -0.00015 0.00011 -0.00004 -0.75101 D40 -1.57795 0.00001 -0.00021 -0.00147 -0.00168 -1.57962 D41 0.37913 -0.00001 -0.00019 -0.00166 -0.00186 0.37727 D42 2.81532 -0.00003 -0.00019 -0.00137 -0.00156 2.81375 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002128 0.001800 NO RMS Displacement 0.000524 0.001200 YES Predicted change in Energy=-4.731164D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.524812 6.706578 4.623764 2 6 0 -5.000137 7.768827 5.403471 3 6 0 -4.247258 8.945295 5.479805 4 1 0 -4.112449 6.940466 3.657847 5 1 0 -5.100752 5.795432 4.615513 6 1 0 -4.608635 9.731401 6.122642 7 1 0 -3.813214 9.323410 4.570921 8 1 0 -5.677628 7.545074 6.208508 9 6 0 -2.676282 8.415605 6.350834 10 6 0 -2.202896 7.355219 5.570955 11 6 0 -2.958052 6.177941 5.493406 12 1 0 -3.092155 8.182806 7.315343 13 1 0 -2.102665 9.328132 6.358174 14 1 0 -2.594167 5.391741 4.851970 15 1 0 -3.388574 5.798913 6.403760 16 1 0 -1.525425 7.578560 4.765787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400803 0.000000 3 C 2.412819 1.398832 0.000000 4 H 1.075985 2.126353 2.712387 0.000000 5 H 1.077944 2.127273 3.375958 1.790243 0.000000 6 H 3.376864 2.126541 1.077866 3.756425 4.243285 7 H 2.712374 2.125713 1.075841 2.569371 3.755845 8 H 2.131542 1.075706 2.130161 3.053065 2.435501 9 C 3.052966 2.591547 1.872760 3.389806 3.969219 10 C 2.590212 2.832610 2.591537 2.734665 3.426861 11 C 1.868280 2.590196 3.052947 2.298555 2.346950 12 H 3.387676 2.732586 2.298881 3.995207 4.125906 13 H 3.968314 3.426110 2.348909 4.126977 4.950289 14 H 2.346970 3.426862 3.969211 2.475815 2.549872 15 H 2.298538 2.734643 3.389801 3.060585 2.475761 16 H 3.126794 3.537861 3.128283 2.885721 3.998136 6 7 8 9 10 6 H 0.000000 7 H 1.790807 0.000000 8 H 2.435189 3.052902 0.000000 9 C 2.348910 2.298872 3.128283 0.000000 10 C 3.426102 2.732575 3.537835 1.398829 0.000000 11 C 3.968304 3.387662 3.126741 2.412823 1.400807 12 H 2.473942 3.058227 2.883826 1.075836 2.125693 13 H 2.549114 2.473918 3.997756 1.077866 2.126533 14 H 4.950286 4.125904 3.998096 3.375957 2.127270 15 H 4.126988 3.995209 2.885648 2.712423 2.126379 16 H 3.997744 2.883826 4.395833 2.130138 1.075706 11 12 13 14 15 11 C 0.000000 12 H 2.712364 0.000000 13 H 3.376864 1.790820 0.000000 14 H 1.077944 3.755828 4.243276 0.000000 15 H 1.075990 2.569395 3.756464 1.790231 0.000000 16 H 2.131568 3.052866 2.435138 2.435532 3.053100 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206861 -0.897650 0.257607 2 6 0 0.000155 -1.393794 -0.251511 3 6 0 1.205956 -0.900464 0.257802 4 1 0 -1.285046 -0.768824 1.322987 5 1 0 -2.121831 -1.261529 -0.181009 6 1 0 2.121454 -1.262064 -0.181407 7 1 0 1.284325 -0.767778 1.322549 8 1 0 -0.000178 -1.813324 -1.242035 9 6 0 1.206374 0.899918 -0.257808 10 6 0 0.000800 1.393795 0.251506 11 6 0 -1.206449 0.898189 -0.257596 12 1 0 1.284662 0.767210 -1.322553 13 1 0 2.122031 1.261097 0.181416 14 1 0 -2.121245 1.262513 0.181015 15 1 0 -1.284732 0.769375 -1.322976 16 1 0 0.000702 1.813361 1.242014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6094248 4.3623745 2.5846703 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.1034847743 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\ChairOptFrozenCo-or.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000072 -0.000002 0.001332 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=4724691. 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) = -231.615501398 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011547893 0.003885396 -0.006414248 2 6 -0.000015962 -0.000026470 0.000056616 3 6 -0.012656107 0.004287377 -0.007013301 4 1 0.000001122 0.000001198 -0.000011743 5 1 0.000001323 0.000004265 0.000006414 6 1 -0.000001398 -0.000009216 0.000003686 7 1 -0.000002820 0.000003410 -0.000010426 8 1 -0.000025335 0.000019788 -0.000032701 9 6 0.012658971 -0.004252494 0.007025746 10 6 0.000014988 0.000014521 -0.000059871 11 6 0.011548685 -0.003909823 0.006405736 12 1 0.000000050 -0.000001737 0.000013443 13 1 -0.000000788 -0.000004847 -0.000006394 14 1 -0.000000898 0.000008522 -0.000004066 15 1 0.000001705 -0.000001725 0.000008628 16 1 0.000024358 -0.000018165 0.000032480 ------------------------------------------------------------------- Cartesian Forces: Max 0.012658971 RMS 0.004170176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015015771 RMS 0.002179588 Search for a local minimum. Step number 7 out of a maximum of 98 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 5 6 7 DE= -5.97D-07 DEPred=-4.73D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 6.93D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00841 0.01062 0.01824 0.02326 0.03465 Eigenvalues --- 0.04290 0.04964 0.05886 0.05888 0.06280 Eigenvalues --- 0.06802 0.06852 0.07145 0.07446 0.07967 Eigenvalues --- 0.08082 0.08132 0.08173 0.08539 0.09551 Eigenvalues --- 0.11834 0.14477 0.14696 0.16994 0.19262 Eigenvalues --- 0.22086 0.36541 0.36594 0.36742 0.36745 Eigenvalues --- 0.36763 0.36948 0.36950 0.36954 0.37139 Eigenvalues --- 0.39111 0.43163 0.44589 0.47927 0.56173 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.32442769D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42223 -0.46414 0.03654 0.00537 Iteration 1 RMS(Cart)= 0.00025646 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64713 0.00003 -0.00005 0.00008 0.00003 2.64717 R2 2.03332 0.00001 0.00003 -0.00001 0.00002 2.03333 R3 2.03702 0.00000 0.00001 -0.00002 0.00000 2.03702 R4 3.53054 0.01387 0.00000 0.00000 0.00000 3.53054 R5 2.64341 0.00001 -0.00001 0.00003 0.00002 2.64343 R6 2.03279 -0.00001 0.00001 -0.00006 -0.00005 2.03274 R7 2.03687 0.00000 0.00000 0.00000 0.00000 2.03687 R8 2.03305 0.00001 0.00004 -0.00003 0.00001 2.03305 R9 3.53900 0.01502 0.00000 0.00000 0.00000 3.53900 R10 2.64340 0.00002 -0.00004 0.00009 0.00005 2.64346 R11 2.03304 0.00001 0.00003 -0.00001 0.00002 2.03306 R12 2.03687 0.00000 0.00001 -0.00001 0.00000 2.03687 R13 2.64714 0.00003 -0.00002 0.00002 0.00000 2.64714 R14 2.03279 -0.00001 0.00001 -0.00007 -0.00005 2.03274 R15 2.03702 0.00000 0.00000 0.00000 0.00000 2.03702 R16 2.03333 0.00001 0.00004 -0.00003 0.00000 2.03333 A1 2.05430 -0.00002 0.00010 -0.00005 0.00006 2.05436 A2 2.05323 -0.00002 -0.00006 -0.00001 -0.00007 2.05316 A3 1.81320 0.00012 -0.00001 0.00008 0.00007 1.81327 A4 1.96235 0.00001 0.00002 -0.00003 -0.00001 1.96235 A5 1.72944 -0.00002 -0.00006 -0.00001 -0.00007 1.72936 A6 1.78489 -0.00006 -0.00003 0.00006 0.00004 1.78492 A7 2.07775 -0.00001 -0.00002 0.00003 0.00001 2.07776 A8 2.06296 0.00000 0.00009 0.00007 0.00016 2.06312 A9 2.06358 0.00002 0.00018 -0.00006 0.00012 2.06370 A10 2.05497 0.00000 -0.00005 -0.00002 -0.00007 2.05490 A11 2.05628 0.00003 0.00012 -0.00012 0.00000 2.05627 A12 1.81212 -0.00011 0.00002 0.00006 0.00007 1.81220 A13 1.96360 -0.00001 0.00001 0.00000 0.00001 1.96362 A14 1.78251 0.00007 -0.00003 0.00009 0.00006 1.78257 A15 1.72531 0.00001 -0.00010 0.00005 -0.00005 1.72526 A16 1.81211 -0.00011 -0.00002 0.00009 0.00007 1.81219 A17 1.72532 0.00001 -0.00004 -0.00001 -0.00005 1.72527 A18 1.78251 0.00007 -0.00001 0.00006 0.00005 1.78256 A19 2.05625 0.00003 0.00009 -0.00005 0.00004 2.05629 A20 2.05496 0.00000 -0.00005 -0.00002 -0.00007 2.05489 A21 1.96363 -0.00001 0.00001 -0.00002 -0.00001 1.96362 A22 2.07775 -0.00001 -0.00002 0.00003 0.00001 2.07776 A23 2.06355 0.00003 0.00009 0.00006 0.00015 2.06370 A24 2.06300 -0.00001 0.00018 -0.00006 0.00012 2.06312 A25 1.81321 0.00012 0.00002 0.00005 0.00006 1.81328 A26 1.78491 -0.00006 -0.00007 0.00009 0.00002 1.78493 A27 1.72941 -0.00002 -0.00010 0.00004 -0.00006 1.72936 A28 2.05322 -0.00002 -0.00005 0.00000 -0.00005 2.05318 A29 2.05433 -0.00002 0.00013 -0.00013 0.00000 2.05433 A30 1.96232 0.00002 0.00002 0.00001 0.00002 1.96235 D1 -0.75101 -0.00001 0.00002 -0.00014 -0.00012 -0.75114 D2 2.81377 -0.00002 -0.00068 -0.00022 -0.00090 2.81287 D3 3.09567 0.00003 -0.00008 -0.00001 -0.00008 3.09558 D4 0.37727 0.00002 -0.00078 -0.00009 -0.00087 0.37640 D5 1.13880 0.00004 -0.00001 -0.00013 -0.00014 1.13866 D6 -1.57960 0.00003 -0.00071 -0.00021 -0.00092 -1.58052 D7 -0.95696 0.00000 -0.00002 0.00007 0.00006 -0.95690 D8 -3.10157 0.00000 0.00006 0.00001 0.00007 -3.10150 D9 1.16603 0.00000 0.00009 -0.00003 0.00006 1.16610 D10 1.16600 0.00001 0.00007 0.00004 0.00011 1.16612 D11 -0.97861 0.00001 0.00015 -0.00002 0.00013 -0.97848 D12 -2.99419 0.00001 0.00018 -0.00006 0.00012 -2.99407 D13 -3.10156 0.00000 0.00006 0.00003 0.00009 -3.10147 D14 1.03701 0.00000 0.00014 -0.00003 0.00011 1.03712 D15 -0.97858 0.00001 0.00018 -0.00008 0.00010 -0.97848 D16 -3.09176 0.00003 0.00005 0.00002 0.00007 -3.09169 D17 0.74730 0.00000 -0.00007 0.00021 0.00015 0.74745 D18 -1.13769 0.00005 -0.00001 0.00016 0.00016 -1.13753 D19 -0.37351 0.00004 0.00073 0.00013 0.00086 -0.37264 D20 -2.81763 0.00001 0.00061 0.00033 0.00094 -2.81670 D21 1.58056 0.00006 0.00067 0.00028 0.00095 1.58151 D22 0.95717 0.00001 0.00002 -0.00012 -0.00010 0.95707 D23 -1.16595 0.00001 -0.00005 -0.00009 -0.00014 -1.16610 D24 3.10222 0.00000 -0.00005 -0.00008 -0.00013 3.10209 D25 3.10223 0.00000 -0.00004 -0.00007 -0.00012 3.10211 D26 0.97911 0.00000 -0.00012 -0.00005 -0.00017 0.97894 D27 -1.03591 -0.00001 -0.00011 -0.00004 -0.00015 -1.03606 D28 -1.16597 0.00002 -0.00008 -0.00003 -0.00010 -1.16607 D29 2.99409 0.00002 -0.00015 0.00000 -0.00015 2.99394 D30 0.97907 0.00001 -0.00014 0.00001 -0.00013 0.97894 D31 -1.13767 0.00005 -0.00001 0.00015 0.00014 -1.13753 D32 1.58061 0.00006 0.00068 0.00022 0.00090 1.58151 D33 0.74732 0.00000 -0.00003 0.00018 0.00014 0.74747 D34 -2.81758 0.00001 0.00065 0.00025 0.00090 -2.81668 D35 -3.09173 0.00003 0.00004 0.00003 0.00007 -3.09166 D36 -0.37344 0.00004 0.00072 0.00010 0.00082 -0.37262 D37 1.13879 0.00004 0.00002 -0.00015 -0.00013 1.13866 D38 3.09569 0.00003 -0.00008 -0.00001 -0.00008 3.09561 D39 -0.75101 -0.00001 0.00007 -0.00017 -0.00010 -0.75112 D40 -1.57962 0.00003 -0.00065 -0.00025 -0.00089 -1.58052 D41 0.37727 0.00002 -0.00074 -0.00011 -0.00085 0.37643 D42 2.81375 -0.00002 -0.00059 -0.00027 -0.00087 2.81289 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001256 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-7.473403D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4008 -DE/DX = 0.0 ! ! R2 R(1,4) 1.076 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0779 -DE/DX = 0.0 ! ! R4 R(1,11) 1.8683 -DE/DX = 0.0139 ! ! R5 R(2,3) 1.3988 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0757 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0779 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0758 -DE/DX = 0.0 ! ! R9 R(3,9) 1.8728 -DE/DX = 0.015 ! ! R10 R(9,10) 1.3988 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0758 -DE/DX = 0.0 ! ! R12 R(9,13) 1.0779 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4008 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0757 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0779 -DE/DX = 0.0 ! ! R16 R(11,15) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.7026 -DE/DX = 0.0 ! ! A2 A(2,1,5) 117.6415 -DE/DX = 0.0 ! ! A3 A(2,1,11) 103.8887 -DE/DX = 0.0001 ! ! A4 A(4,1,5) 112.4346 -DE/DX = 0.0 ! ! A5 A(4,1,11) 99.0894 -DE/DX = 0.0 ! ! A6 A(5,1,11) 102.2665 -DE/DX = -0.0001 ! ! A7 A(1,2,3) 119.0461 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1989 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.2343 -DE/DX = 0.0 ! ! A10 A(2,3,6) 117.7411 -DE/DX = 0.0 ! ! A11 A(2,3,7) 117.8159 -DE/DX = 0.0 ! ! A12 A(2,3,9) 103.827 -DE/DX = -0.0001 ! ! A13 A(6,3,7) 112.5062 -DE/DX = 0.0 ! ! A14 A(6,3,9) 102.1303 -DE/DX = 0.0001 ! ! A15 A(7,3,9) 98.853 -DE/DX = 0.0 ! ! A16 A(3,9,10) 103.8265 -DE/DX = -0.0001 ! ! A17 A(3,9,12) 98.8537 -DE/DX = 0.0 ! ! A18 A(3,9,13) 102.1303 -DE/DX = 0.0001 ! ! A19 A(10,9,12) 117.8147 -DE/DX = 0.0 ! ! A20 A(10,9,13) 117.7406 -DE/DX = 0.0 ! ! A21 A(12,9,13) 112.5078 -DE/DX = 0.0 ! ! A22 A(9,10,11) 119.0464 -DE/DX = 0.0 ! ! A23 A(9,10,16) 118.2324 -DE/DX = 0.0 ! ! A24 A(11,10,16) 118.2011 -DE/DX = 0.0 ! ! A25 A(1,11,10) 103.8895 -DE/DX = 0.0001 ! ! A26 A(1,11,14) 102.2678 -DE/DX = -0.0001 ! ! A27 A(1,11,15) 99.0881 -DE/DX = 0.0 ! ! A28 A(10,11,14) 117.6409 -DE/DX = 0.0 ! ! A29 A(10,11,15) 117.7043 -DE/DX = 0.0 ! ! A30 A(14,11,15) 112.4329 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -43.0299 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 161.2173 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 177.3686 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 21.6158 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) 65.2485 -DE/DX = 0.0 ! ! D6 D(11,1,2,8) -90.5043 -DE/DX = 0.0 ! ! D7 D(2,1,11,10) -54.8296 -DE/DX = 0.0 ! ! D8 D(2,1,11,14) -177.7068 -DE/DX = 0.0 ! ! D9 D(2,1,11,15) 66.8087 -DE/DX = 0.0 ! ! D10 D(4,1,11,10) 66.8071 -DE/DX = 0.0 ! ! D11 D(4,1,11,14) -56.0701 -DE/DX = 0.0 ! ! D12 D(4,1,11,15) -171.5545 -DE/DX = 0.0 ! ! D13 D(5,1,11,10) -177.7066 -DE/DX = 0.0 ! ! D14 D(5,1,11,14) 59.4162 -DE/DX = 0.0 ! ! D15 D(5,1,11,15) -56.0682 -DE/DX = 0.0 ! ! D16 D(1,2,3,6) -177.1446 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) 42.8172 -DE/DX = 0.0 ! ! D18 D(1,2,3,9) -65.1849 -DE/DX = 0.0001 ! ! D19 D(8,2,3,6) -21.4003 -DE/DX = 0.0 ! ! D20 D(8,2,3,7) -161.4385 -DE/DX = 0.0 ! ! D21 D(8,2,3,9) 90.5593 -DE/DX = 0.0001 ! ! D22 D(2,3,9,10) 54.8419 -DE/DX = 0.0 ! ! D23 D(2,3,9,12) -66.8041 -DE/DX = 0.0 ! ! D24 D(2,3,9,13) 177.744 -DE/DX = 0.0 ! ! D25 D(6,3,9,10) 177.7448 -DE/DX = 0.0 ! ! D26 D(6,3,9,12) 56.0988 -DE/DX = 0.0 ! ! D27 D(6,3,9,13) -59.3531 -DE/DX = 0.0 ! ! D28 D(7,3,9,10) -66.8053 -DE/DX = 0.0 ! ! D29 D(7,3,9,12) 171.5487 -DE/DX = 0.0 ! ! D30 D(7,3,9,13) 56.0969 -DE/DX = 0.0 ! ! D31 D(3,9,10,11) -65.1838 -DE/DX = 0.0001 ! ! D32 D(3,9,10,16) 90.5625 -DE/DX = 0.0001 ! ! D33 D(12,9,10,11) 42.8184 -DE/DX = 0.0 ! ! D34 D(12,9,10,16) -161.4353 -DE/DX = 0.0 ! ! D35 D(13,9,10,11) -177.1429 -DE/DX = 0.0 ! ! D36 D(13,9,10,16) -21.3966 -DE/DX = 0.0 ! ! D37 D(9,10,11,1) 65.2481 -DE/DX = 0.0 ! ! D38 D(9,10,11,14) 177.3701 -DE/DX = 0.0 ! ! D39 D(9,10,11,15) -43.03 -DE/DX = 0.0 ! ! D40 D(16,10,11,1) -90.5058 -DE/DX = 0.0 ! ! D41 D(16,10,11,14) 21.6162 -DE/DX = 0.0 ! ! D42 D(16,10,11,15) 161.2162 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.524812 6.706578 4.623764 2 6 0 -5.000137 7.768827 5.403471 3 6 0 -4.247258 8.945295 5.479805 4 1 0 -4.112449 6.940466 3.657847 5 1 0 -5.100752 5.795432 4.615513 6 1 0 -4.608635 9.731401 6.122642 7 1 0 -3.813214 9.323410 4.570921 8 1 0 -5.677628 7.545074 6.208508 9 6 0 -2.676282 8.415605 6.350834 10 6 0 -2.202896 7.355219 5.570955 11 6 0 -2.958052 6.177941 5.493406 12 1 0 -3.092155 8.182806 7.315343 13 1 0 -2.102665 9.328132 6.358174 14 1 0 -2.594167 5.391741 4.851970 15 1 0 -3.388574 5.798913 6.403760 16 1 0 -1.525425 7.578560 4.765787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400803 0.000000 3 C 2.412819 1.398832 0.000000 4 H 1.075985 2.126353 2.712387 0.000000 5 H 1.077944 2.127273 3.375958 1.790243 0.000000 6 H 3.376864 2.126541 1.077866 3.756425 4.243285 7 H 2.712374 2.125713 1.075841 2.569371 3.755845 8 H 2.131542 1.075706 2.130161 3.053065 2.435501 9 C 3.052966 2.591547 1.872760 3.389806 3.969219 10 C 2.590212 2.832610 2.591537 2.734665 3.426861 11 C 1.868280 2.590196 3.052947 2.298555 2.346950 12 H 3.387676 2.732586 2.298881 3.995207 4.125906 13 H 3.968314 3.426110 2.348909 4.126977 4.950289 14 H 2.346970 3.426862 3.969211 2.475815 2.549872 15 H 2.298538 2.734643 3.389801 3.060585 2.475761 16 H 3.126794 3.537861 3.128283 2.885721 3.998136 6 7 8 9 10 6 H 0.000000 7 H 1.790807 0.000000 8 H 2.435189 3.052902 0.000000 9 C 2.348910 2.298872 3.128283 0.000000 10 C 3.426102 2.732575 3.537835 1.398829 0.000000 11 C 3.968304 3.387662 3.126741 2.412823 1.400807 12 H 2.473942 3.058227 2.883826 1.075836 2.125693 13 H 2.549114 2.473918 3.997756 1.077866 2.126533 14 H 4.950286 4.125904 3.998096 3.375957 2.127270 15 H 4.126988 3.995209 2.885648 2.712423 2.126379 16 H 3.997744 2.883826 4.395833 2.130138 1.075706 11 12 13 14 15 11 C 0.000000 12 H 2.712364 0.000000 13 H 3.376864 1.790820 0.000000 14 H 1.077944 3.755828 4.243276 0.000000 15 H 1.075990 2.569395 3.756464 1.790231 0.000000 16 H 2.131568 3.052866 2.435138 2.435532 3.053100 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206861 -0.897650 0.257607 2 6 0 0.000155 -1.393794 -0.251511 3 6 0 1.205956 -0.900464 0.257802 4 1 0 -1.285046 -0.768824 1.322987 5 1 0 -2.121831 -1.261529 -0.181009 6 1 0 2.121454 -1.262064 -0.181407 7 1 0 1.284325 -0.767778 1.322549 8 1 0 -0.000178 -1.813324 -1.242035 9 6 0 1.206374 0.899918 -0.257808 10 6 0 0.000800 1.393795 0.251506 11 6 0 -1.206449 0.898189 -0.257596 12 1 0 1.284662 0.767210 -1.322553 13 1 0 2.122031 1.261097 0.181416 14 1 0 -2.121245 1.262513 0.181015 15 1 0 -1.284732 0.769375 -1.322976 16 1 0 0.000702 1.813361 1.242014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6094248 4.3623745 2.5846703 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17065 -11.17031 -11.16997 -11.16995 -11.14935 Alpha occ. eigenvalues -- -11.14932 -1.11251 -1.02467 -0.97247 -0.86486 Alpha occ. eigenvalues -- -0.77245 -0.74846 -0.65664 -0.62392 -0.61121 Alpha occ. eigenvalues -- -0.56588 -0.52756 -0.52121 -0.51198 -0.49191 Alpha occ. eigenvalues -- -0.47468 -0.37480 -0.26068 Alpha virt. eigenvalues -- 0.11918 0.25727 0.27823 0.28741 0.30777 Alpha virt. eigenvalues -- 0.32811 0.33211 0.36300 0.37604 0.37950 Alpha virt. eigenvalues -- 0.38126 0.38854 0.42130 0.51861 0.53943 Alpha virt. eigenvalues -- 0.56042 0.56303 0.88207 0.90232 0.90396 Alpha virt. eigenvalues -- 0.94084 0.98284 0.98801 1.06423 1.06976 Alpha virt. eigenvalues -- 1.07567 1.09126 1.11337 1.17350 1.19996 Alpha virt. eigenvalues -- 1.26371 1.27523 1.28774 1.31220 1.32588 Alpha virt. eigenvalues -- 1.33826 1.38596 1.40785 1.42420 1.43333 Alpha virt. eigenvalues -- 1.45313 1.47412 1.59831 1.61191 1.69816 Alpha virt. eigenvalues -- 1.80140 2.02366 2.06141 2.29205 2.38397 Alpha virt. eigenvalues -- 2.79944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452128 0.431103 -0.118936 0.397527 0.385429 0.003663 2 C 0.431103 5.342528 0.434130 -0.047184 -0.042836 -0.042949 3 C -0.118936 0.434130 5.453087 0.000449 0.003669 0.385463 4 H 0.397527 -0.047184 0.000449 0.480145 -0.024611 -0.000071 5 H 0.385429 -0.042836 0.003669 -0.024611 0.472433 -0.000064 6 H 0.003663 -0.042949 0.385463 -0.000071 -0.000064 0.472079 7 H 0.000428 -0.047226 0.397809 0.001934 -0.000071 -0.024624 8 H -0.043758 0.409066 -0.043858 0.002342 -0.002631 -0.002632 9 C -0.017384 -0.076943 0.080859 0.000525 0.000222 -0.014250 10 C -0.077266 -0.066757 -0.076944 -0.009230 0.001921 0.001906 11 C 0.086029 -0.077269 -0.017385 -0.031534 -0.014615 0.000219 12 H 0.000532 -0.009361 -0.031387 -0.000015 -0.000016 -0.000955 13 H 0.000219 0.001906 -0.014250 -0.000016 0.000000 -0.000782 14 H -0.014613 0.001921 0.000222 -0.000949 -0.000773 0.000000 15 H -0.031536 -0.009231 0.000525 0.001471 -0.000949 -0.000016 16 H 0.000388 -0.000031 0.000369 0.000526 -0.000028 -0.000028 7 8 9 10 11 12 1 C 0.000428 -0.043758 -0.017384 -0.077266 0.086029 0.000532 2 C -0.047226 0.409066 -0.076943 -0.066757 -0.077269 -0.009361 3 C 0.397809 -0.043858 0.080859 -0.076944 -0.017385 -0.031387 4 H 0.001934 0.002342 0.000525 -0.009230 -0.031534 -0.000015 5 H -0.000071 -0.002631 0.000222 0.001921 -0.014615 -0.000016 6 H -0.024624 -0.002632 -0.014250 0.001906 0.000219 -0.000955 7 H 0.479584 0.002344 -0.031388 -0.009361 0.000532 0.001463 8 H 0.002344 0.472440 0.000369 -0.000031 0.000388 0.000528 9 C -0.031388 0.000369 5.453097 0.434122 -0.118934 0.397810 10 C -0.009361 -0.000031 0.434122 5.342527 0.431109 -0.047229 11 C 0.000532 0.000388 -0.118934 0.431109 5.452119 0.000428 12 H 0.001463 0.000528 0.397810 -0.047229 0.000428 0.479581 13 H -0.000954 -0.000028 0.385464 -0.042950 0.003663 -0.024623 14 H -0.000016 -0.000028 0.003669 -0.042836 0.385427 -0.000071 15 H -0.000015 0.000526 0.000449 -0.047180 0.397527 0.001933 16 H 0.000528 0.000005 -0.043862 0.409066 -0.043753 0.002345 13 14 15 16 1 C 0.000219 -0.014613 -0.031536 0.000388 2 C 0.001906 0.001921 -0.009231 -0.000031 3 C -0.014250 0.000222 0.000525 0.000369 4 H -0.000016 -0.000949 0.001471 0.000526 5 H 0.000000 -0.000773 -0.000949 -0.000028 6 H -0.000782 0.000000 -0.000016 -0.000028 7 H -0.000954 -0.000016 -0.000015 0.000528 8 H -0.000028 -0.000028 0.000526 0.000005 9 C 0.385464 0.003669 0.000449 -0.043862 10 C -0.042950 -0.042836 -0.047180 0.409066 11 C 0.003663 0.385427 0.397527 -0.043753 12 H -0.024623 -0.000071 0.001933 0.002345 13 H 0.472079 -0.000064 -0.000071 -0.002632 14 H -0.000064 0.472436 -0.024613 -0.002631 15 H -0.000071 -0.024613 0.480149 0.002342 16 H -0.002632 -0.002631 0.002342 0.472437 Mulliken charges: 1 1 C -0.453952 2 C -0.200866 3 C -0.453822 4 H 0.228690 5 H 0.222920 6 H 0.223039 7 H 0.229034 8 H 0.204958 9 C -0.453824 10 C -0.200866 11 C -0.453951 12 H 0.229036 13 H 0.223038 14 H 0.222918 15 H 0.228689 16 H 0.204960 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002342 2 C 0.004092 3 C -0.001749 9 C -0.001750 10 C 0.004094 11 C -0.002344 Electronic spatial extent (au): = 551.9998 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0058 Y= 0.0000 Z= 0.0000 Tot= 0.0058 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7087 YY= -44.6025 ZZ= -37.1397 XY= -0.0020 XZ= 0.0007 YZ= 2.1484 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4416 YY= -5.4522 ZZ= 2.0106 XY= -0.0020 XZ= 0.0007 YZ= 2.1484 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0595 YYY= 0.0005 ZZZ= 0.0000 XYY= -0.0285 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0106 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0058 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -309.5619 YYYY= -377.1732 ZZZZ= -85.8657 XXXY= -0.0041 XXXZ= 0.0034 YYYX= -0.0130 YYYZ= 13.1020 ZZZX= 0.0009 ZZZY= 2.6861 XXYY= -107.8042 XXZZ= -68.9850 YYZZ= -69.5241 XXYZ= 3.9413 YYXZ= 0.0014 ZZXY= -0.0001 N-N= 2.351034847743D+02 E-N=-1.008593690000D+03 KE= 2.313466297543D+02 1|1| IMPERIAL COLLEGE-CHWS-287|FOpt|RHF|3-21G|C6H10|CAH12|13-Nov-2015| 0||# opt=(modredundant,modredundant) hf/3-21g geom=connectivity||Title Card Required||0,1|C,-4.524811938,6.706578214,4.6237644263|C,-5.00013 68552,7.7688271091,5.4034713234|C,-4.2472577906,8.9452950461,5.4798047 33|H,-4.1124487494,6.9404663771,3.6578469734|H,-5.1007519223,5.7954319 197,4.6155126152|H,-4.6086346079,9.7314005277,6.1226422854|H,-3.813213 9429,9.3234100687,4.5709210933|H,-5.6776276476,7.5450736479,6.20850761 27|C,-2.676282017,8.4156048273,6.3508338056|C,-2.2028960069,7.35521935 71,5.5709549541|C,-2.9580522906,6.1779410307,5.493406273|H,-3.09215538 65,8.1828057259,7.3153429124|H,-2.1026650161,9.3281316352,6.3581735918 |H,-2.5941665118,5.391740996,4.8519698789|H,-3.3885739705,5.7989131847 ,6.4037602157|H,-1.5254253467,7.5785603331,4.7657873059||Version=EM64W -G09RevD.01|State=1-A|HF=-231.6155014|RMSD=3.153e-009|RMSF=4.170e-003| Dipole=0.0002753,0.0020977,0.0008043|Quadrupole=-2.6751806,1.9734355,0 .7017451,1.5807293,-2.4209238,1.0131902|PG=C01 [X(C6H10)]||@ YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 13 12:26:47 2015.