Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12052. 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 05-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ga uche_3 files\PSRWBOATIRCOPTIMIZATION.chk Default route: MaxDisk=10GB ----------------------------------------------- # opt=calcfc rhf/3-21g geom=connectivity genchk ----------------------------------------------- 1/10=4,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=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; ----------------------- PSRWBOATIRCOPTIMIZATION ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.68459 0.88363 -0.52465 C 1.65994 0.19167 0.39595 C 2.25126 -0.95693 0.14235 C -2.47602 -0.75232 -0.33722 C -1.3685 -0.37188 0.26474 C -0.73209 0.9863 0.10463 H 1.04279 1.88804 -0.7336 H 1.85787 0.70024 1.32476 H -0.84388 -1.05775 0.90566 H -1.357 1.61283 -0.52216 H -0.64908 1.47075 1.07418 H 0.61596 0.35169 -1.46619 H 2.93479 -1.40772 0.83656 H 2.07739 -1.49283 -0.77259 H -3.02374 -0.09634 -0.9899 H -2.88331 -1.73632 -0.20195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5092 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5535 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0836 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3165 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0773 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0735 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0745 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3167 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0753 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0735 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5084 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0754 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0844 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.8735 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.1508 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 110.2359 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.5056 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 109.0656 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 107.9114 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.9452 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 115.355 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 119.698 calculate D2E/DX2 analytically ! ! A10 A(2,3,13) 121.8569 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 121.7673 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 116.3756 calculate D2E/DX2 analytically ! ! A13 A(5,4,15) 121.9828 calculate D2E/DX2 analytically ! ! A14 A(5,4,16) 121.7601 calculate D2E/DX2 analytically ! ! A15 A(15,4,16) 116.257 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 124.5078 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 119.9034 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 115.5759 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 111.6061 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 109.2419 calculate D2E/DX2 analytically ! ! A21 A(1,6,11) 108.7298 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 109.782 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 109.8051 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 107.5817 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 115.8665 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -63.6345 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -124.0359 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 56.463 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -5.6766 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 174.8223 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -66.6409 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 171.7714 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 54.6305 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 172.8849 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 51.2972 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -65.8438 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 55.5742 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -66.0135 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 176.8455 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,13) -179.6967 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,14) 0.4614 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,13) -0.2158 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,14) 179.9424 calculate D2E/DX2 analytically ! ! D20 D(15,4,5,6) -0.962 calculate D2E/DX2 analytically ! ! D21 D(15,4,5,9) -179.5968 calculate D2E/DX2 analytically ! ! D22 D(16,4,5,6) 179.1205 calculate D2E/DX2 analytically ! ! D23 D(16,4,5,9) 0.4858 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,1) -117.5316 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,10) 3.743 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,11) 121.8238 calculate D2E/DX2 analytically ! ! D27 D(9,5,6,1) 61.1563 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -177.5691 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -59.4883 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684585 0.883625 -0.524649 2 6 0 1.659935 0.191668 0.395949 3 6 0 2.251259 -0.956926 0.142352 4 6 0 -2.476017 -0.752324 -0.337223 5 6 0 -1.368504 -0.371878 0.264736 6 6 0 -0.732091 0.986301 0.104628 7 1 0 1.042791 1.888039 -0.733601 8 1 0 1.857872 0.700243 1.324758 9 1 0 -0.843877 -1.057752 0.905660 10 1 0 -1.356996 1.612830 -0.522164 11 1 0 -0.649081 1.470747 1.074184 12 1 0 0.615958 0.351687 -1.466189 13 1 0 2.934786 -1.407722 0.836560 14 1 0 2.077388 -1.492830 -0.772594 15 1 0 -3.023742 -0.096343 -0.989895 16 1 0 -2.883306 -1.736321 -0.201953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509176 0.000000 3 C 2.507386 1.316527 0.000000 4 C 3.563827 4.305202 4.755943 0.000000 5 C 2.532704 3.083220 3.668780 1.316692 0.000000 6 C 1.553545 2.537341 3.560608 2.501865 1.508412 7 H 1.086655 2.129419 3.212711 4.417085 3.452281 8 H 2.197848 1.077271 2.073414 4.863612 3.561263 9 H 2.854982 2.844280 3.189463 2.074108 1.075379 10 H 2.167902 3.458975 4.479367 2.623045 2.135043 11 H 2.163249 2.725362 3.895366 3.204966 2.137298 12 H 1.083589 2.140806 2.640849 3.471846 2.730886 13 H 3.488060 2.092231 1.073476 5.575312 4.462988 14 H 2.765667 2.092198 1.074500 4.633724 3.769185 15 H 3.863739 4.892887 5.463353 1.075311 2.095192 16 H 4.438254 4.971485 5.204782 1.073514 2.091442 6 7 8 9 10 6 C 0.000000 7 H 2.160085 0.000000 8 H 2.877230 2.512381 0.000000 9 H 2.198250 3.863208 3.250483 0.000000 10 H 1.084395 2.424752 3.818287 3.071479 0.000000 11 H 1.087022 2.510906 2.634630 2.541585 1.752044 12 H 2.165049 1.754779 3.074610 3.121427 2.524720 13 H 4.439939 4.111823 2.416940 3.795464 5.421186 14 H 3.848218 3.535843 3.042473 3.397001 4.637115 15 H 2.760754 4.532124 5.460982 3.044544 2.432712 16 H 3.483445 5.369625 5.544949 2.417961 3.694451 11 12 13 14 15 11 H 0.000000 12 H 3.050592 0.000000 13 H 4.602842 3.711487 0.000000 14 H 4.430238 2.453384 1.825309 0.000000 15 H 3.514998 3.697973 6.368650 5.293290 0.000000 16 H 4.111639 4.266488 5.919179 4.999340 1.824857 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 -0.655777 0.921977 0.487273 2 6 0 -1.692603 0.136490 -0.277982 3 6 0 -2.242904 -0.986598 0.133217 4 6 0 2.504002 -0.700076 0.194695 5 6 0 1.344845 -0.388354 -0.346474 6 6 0 0.702492 0.974015 -0.264989 7 1 0 -1.011317 1.939139 0.627960 8 1 0 -1.974308 0.551021 -1.231565 9 1 0 0.780086 -1.137187 -0.872531 10 1 0 1.366947 1.663185 0.244381 11 1 0 0.532335 1.361463 -1.266262 12 1 0 -0.501511 0.484434 1.466520 13 1 0 -2.974088 -1.507860 -0.455006 14 1 0 -1.985891 -1.429858 1.077682 15 1 0 3.093216 0.020324 0.733348 16 1 0 2.914197 -1.689392 0.121034 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8411547 1.9659666 1.6813891 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 217.9466144572 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= 9.75D-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=4722913. 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) = -231.692631952 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698709. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 4.29D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-03 1.32D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-05 5.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 5.99D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.93D-10 3.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-12 2.15D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -11.17328 -11.16849 -11.16827 -11.16783 -11.15857 Alpha occ. eigenvalues -- -11.15425 -1.09976 -1.04961 -0.97676 -0.86565 Alpha occ. eigenvalues -- -0.76640 -0.74706 -0.65331 -0.63734 -0.59999 Alpha occ. eigenvalues -- -0.59656 -0.54860 -0.52217 -0.50767 -0.47380 Alpha occ. eigenvalues -- -0.46451 -0.36962 -0.35242 Alpha virt. eigenvalues -- 0.18467 0.19576 0.29148 0.30100 0.30570 Alpha virt. eigenvalues -- 0.31008 0.33346 0.35996 0.36356 0.37462 Alpha virt. eigenvalues -- 0.38101 0.38887 0.43611 0.50450 0.52537 Alpha virt. eigenvalues -- 0.59884 0.60604 0.86547 0.87507 0.94235 Alpha virt. eigenvalues -- 0.94873 0.96914 1.01326 1.02864 1.04105 Alpha virt. eigenvalues -- 1.08960 1.10160 1.11532 1.11946 1.14135 Alpha virt. eigenvalues -- 1.17320 1.19459 1.29470 1.31543 1.34778 Alpha virt. eigenvalues -- 1.34908 1.38386 1.39952 1.40407 1.43555 Alpha virt. eigenvalues -- 1.44711 1.53321 1.59792 1.63975 1.65639 Alpha virt. eigenvalues -- 1.74109 1.76958 2.00859 2.08708 2.33291 Alpha virt. eigenvalues -- 2.48550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455547 0.270483 -0.079269 0.000442 -0.091611 0.248763 2 C 0.270483 5.289574 0.541813 0.000191 -0.000604 -0.091374 3 C -0.079269 0.541813 5.195546 0.000060 0.000175 0.000513 4 C 0.000442 0.000191 0.000060 5.196324 0.543986 -0.080704 5 C -0.091611 -0.000604 0.000175 0.543986 5.290631 0.266418 6 C 0.248763 -0.091374 0.000513 -0.080704 0.266418 5.462506 7 H 0.386626 -0.048445 0.001161 -0.000026 0.004123 -0.044781 8 H -0.040497 0.397837 -0.041081 0.000001 0.000152 0.000113 9 H -0.001464 0.004125 0.001606 -0.039136 0.395263 -0.039395 10 H -0.037685 0.003545 -0.000048 0.001884 -0.050387 0.393793 11 H -0.048435 -0.001330 0.000178 0.000921 -0.047972 0.383944 12 H 0.388811 -0.048908 0.001805 0.001005 -0.000301 -0.041641 13 H 0.002583 -0.051577 0.395951 0.000000 0.000004 -0.000072 14 H -0.001811 -0.054325 0.399418 0.000006 0.000085 0.000001 15 H 0.000018 -0.000001 0.000000 0.399697 -0.054716 -0.001858 16 H -0.000070 0.000001 0.000001 0.396730 -0.051707 0.002664 7 8 9 10 11 12 1 C 0.386626 -0.040497 -0.001464 -0.037685 -0.048435 0.388811 2 C -0.048445 0.397837 0.004125 0.003545 -0.001330 -0.048908 3 C 0.001161 -0.041081 0.001606 -0.000048 0.000178 0.001805 4 C -0.000026 0.000001 -0.039136 0.001884 0.000921 0.001005 5 C 0.004123 0.000152 0.395263 -0.050387 -0.047972 -0.000301 6 C -0.044781 0.000113 -0.039395 0.393793 0.383944 -0.041641 7 H 0.504361 -0.000729 0.000013 -0.002107 -0.000511 -0.021916 8 H -0.000729 0.460477 0.000069 -0.000039 0.001870 0.002209 9 H 0.000013 0.000069 0.442123 0.002171 -0.000211 0.000305 10 H -0.002107 -0.000039 0.002171 0.491825 -0.023270 -0.000832 11 H -0.000511 0.001870 -0.000211 -0.023270 0.513998 0.003157 12 H -0.021916 0.002209 0.000305 -0.000832 0.003157 0.489643 13 H -0.000062 -0.002090 0.000035 0.000001 0.000001 0.000055 14 H 0.000054 0.002296 0.000042 -0.000001 0.000006 0.002253 15 H -0.000002 0.000000 0.002187 0.002385 0.000074 0.000056 16 H 0.000001 0.000000 -0.001947 0.000056 -0.000065 -0.000012 13 14 15 16 1 C 0.002583 -0.001811 0.000018 -0.000070 2 C -0.051577 -0.054325 -0.000001 0.000001 3 C 0.395951 0.399418 0.000000 0.000001 4 C 0.000000 0.000006 0.399697 0.396730 5 C 0.000004 0.000085 -0.054716 -0.051707 6 C -0.000072 0.000001 -0.001858 0.002664 7 H -0.000062 0.000054 -0.000002 0.000001 8 H -0.002090 0.002296 0.000000 0.000000 9 H 0.000035 0.000042 0.002187 -0.001947 10 H 0.000001 -0.000001 0.002385 0.000056 11 H 0.000001 0.000006 0.000074 -0.000065 12 H 0.000055 0.002253 0.000056 -0.000012 13 H 0.466593 -0.021376 0.000000 0.000000 14 H -0.021376 0.464705 0.000000 0.000000 15 H 0.000000 0.000000 0.472693 -0.021984 16 H 0.000000 0.000000 -0.021984 0.467849 Mulliken charges: 1 1 C -0.452431 2 C -0.211005 3 C -0.417828 4 C -0.421380 5 C -0.203538 6 C -0.458891 7 H 0.222241 8 H 0.219413 9 H 0.234215 10 H 0.218711 11 H 0.217645 12 H 0.224312 13 H 0.209954 14 H 0.208648 15 H 0.201452 16 H 0.208484 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005879 2 C 0.008408 3 C 0.000774 4 C -0.011445 5 C 0.030677 6 C -0.022536 APT charges: 1 1 C -0.834539 2 C -0.578975 3 C -0.908610 4 C -0.944342 5 C -0.442282 6 C -0.911191 7 H 0.498958 8 H 0.472212 9 H 0.332548 10 H 0.470931 11 H 0.413803 12 H 0.356096 13 H 0.641706 14 H 0.351705 15 H 0.497690 16 H 0.584289 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.020515 2 C -0.106763 3 C 0.084802 4 C 0.137637 5 C -0.109734 6 C -0.026457 Electronic spatial extent (au): = 764.9630 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1552 Y= 0.2928 Z= -0.0515 Tot= 0.3354 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1723 YY= -37.4196 ZZ= -39.1169 XY= 0.7793 XZ= 2.2319 YZ= -0.1188 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2694 YY= 1.4833 ZZ= -0.2139 XY= 0.7793 XZ= 2.2319 YZ= -0.1188 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1365 YYY= -0.5512 ZZZ= -0.0702 XYY= -0.0201 XXY= -4.8897 XXZ= 1.1428 XZZ= -3.5440 YZZ= 0.7372 YYZ= 0.0623 XYZ= 1.8321 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -756.8687 YYYY= -216.6416 ZZZZ= -91.5484 XXXY= 9.7637 XXXZ= 31.3573 YYYX= -2.6981 YYYZ= 1.4307 ZZZX= 2.9251 ZZZY= -2.7706 XXYY= -146.6196 XXZZ= -142.9991 YYZZ= -51.6508 XXYZ= 1.4588 YYXZ= -0.0700 ZZXY= 3.0912 N-N= 2.179466144572D+02 E-N=-9.741136790329D+02 KE= 2.312790295503D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 50.627 3.859 51.515 9.164 -4.436 39.600 Calling FoFJK, ICntrl= 100147 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 0.000026282 -0.000045312 -0.000005449 2 6 0.000059966 -0.000053009 0.000022303 3 6 0.000100453 0.000119389 0.000040262 4 6 0.000144417 0.000323144 0.000177509 5 6 -0.000357513 -0.000298011 -0.000237965 6 6 0.000013892 -0.000052265 -0.000010941 7 1 -0.000000829 -0.000008529 -0.000002446 8 1 -0.000006504 -0.000019476 -0.000021137 9 1 -0.000207760 0.000165759 -0.000255549 10 1 0.000011616 -0.000017676 0.000017399 11 1 -0.000003153 -0.000020148 -0.000023594 12 1 0.000005626 -0.000001194 0.000006945 13 1 0.000001700 0.000017670 -0.000001969 14 1 0.000020402 0.000029371 0.000031325 15 1 0.000210532 -0.000167742 0.000273311 16 1 -0.000019129 0.000028029 -0.000010003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357513 RMS 0.000125699 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000603799 RMS 0.000154182 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00208 0.00279 0.00382 0.02452 0.02485 Eigenvalues --- 0.03703 0.03743 0.04745 0.05160 0.05208 Eigenvalues --- 0.05243 0.05306 0.05594 0.08667 0.09548 Eigenvalues --- 0.12564 0.12748 0.12939 0.13498 0.14098 Eigenvalues --- 0.14472 0.15823 0.15936 0.19694 0.20160 Eigenvalues --- 0.23454 0.24127 0.30064 0.32761 0.33635 Eigenvalues --- 0.36333 0.36580 0.37409 0.37712 0.38801 Eigenvalues --- 0.39301 0.39504 0.39575 0.39902 0.39948 Eigenvalues --- 0.74038 0.74079 RFO step: Lambda=-5.79425098D-05 EMin= 2.07890221D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03847860 RMS(Int)= 0.00056525 Iteration 2 RMS(Cart)= 0.00086721 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85193 0.00011 0.00000 0.00013 0.00013 2.85205 R2 2.93578 0.00016 0.00000 -0.00051 -0.00051 2.93526 R3 2.05348 -0.00001 0.00000 0.00010 0.00010 2.05358 R4 2.04769 -0.00001 0.00000 0.00007 0.00007 2.04775 R5 2.48788 -0.00010 0.00000 -0.00010 -0.00010 2.48778 R6 2.03575 -0.00003 0.00000 -0.00002 -0.00002 2.03572 R7 2.02858 -0.00001 0.00000 -0.00005 -0.00005 2.02853 R8 2.03051 -0.00004 0.00000 -0.00006 -0.00006 2.03045 R9 2.48819 -0.00054 0.00000 -0.00072 -0.00072 2.48747 R10 2.03204 -0.00038 0.00000 -0.00097 -0.00097 2.03108 R11 2.02865 -0.00002 0.00000 -0.00006 -0.00006 2.02859 R12 2.85049 0.00005 0.00000 -0.00004 -0.00004 2.85044 R13 2.03217 -0.00036 0.00000 -0.00058 -0.00058 2.03160 R14 2.04921 -0.00003 0.00000 -0.00006 -0.00006 2.04915 R15 2.05417 -0.00003 0.00000 0.00029 0.00029 2.05447 A1 1.95256 0.00020 0.00000 -0.00016 -0.00017 1.95240 A2 1.90504 -0.00015 0.00000 -0.00149 -0.00149 1.90355 A3 1.92398 0.00002 0.00000 0.00090 0.00089 1.92487 A4 1.89378 -0.00012 0.00000 -0.00087 -0.00087 1.89291 A5 1.90355 0.00001 0.00000 0.00216 0.00216 1.90572 A6 1.88341 0.00003 0.00000 -0.00059 -0.00059 1.88282 A7 2.18070 0.00023 0.00000 0.00151 0.00151 2.18221 A8 2.01332 -0.00011 0.00000 -0.00104 -0.00104 2.01228 A9 2.08912 -0.00012 0.00000 -0.00045 -0.00045 2.08867 A10 2.12680 -0.00002 0.00000 -0.00022 -0.00022 2.12659 A11 2.12524 0.00001 0.00000 0.00023 0.00023 2.12547 A12 2.03114 0.00001 0.00000 -0.00001 -0.00001 2.03113 A13 2.12900 -0.00011 0.00000 -0.00037 -0.00037 2.12864 A14 2.12511 0.00008 0.00000 0.00028 0.00028 2.12540 A15 2.02907 0.00003 0.00000 0.00008 0.00008 2.02915 A16 2.17307 -0.00008 0.00000 0.00050 0.00049 2.17356 A17 2.09271 -0.00003 0.00000 0.00019 0.00019 2.09290 A18 2.01718 0.00012 0.00000 -0.00057 -0.00057 2.01661 A19 1.94789 0.00060 0.00000 0.00288 0.00288 1.95078 A20 1.90663 -0.00007 0.00000 0.00138 0.00138 1.90801 A21 1.89769 -0.00026 0.00000 -0.00159 -0.00159 1.89610 A22 1.91606 -0.00028 0.00000 -0.00066 -0.00067 1.91539 A23 1.91646 -0.00009 0.00000 -0.00132 -0.00132 1.91514 A24 1.87766 0.00008 0.00000 -0.00081 -0.00081 1.87684 D1 2.02225 0.00018 0.00000 0.02304 0.02304 2.04529 D2 -1.11063 0.00012 0.00000 0.02010 0.02010 -1.09053 D3 -2.16484 0.00006 0.00000 0.02085 0.02085 -2.14398 D4 0.98547 0.00000 0.00000 0.01792 0.01792 1.00338 D5 -0.09908 0.00001 0.00000 0.01977 0.01977 -0.07931 D6 3.05123 -0.00004 0.00000 0.01683 0.01683 3.06806 D7 -1.16310 -0.00021 0.00000 -0.01854 -0.01854 -1.18164 D8 2.99798 -0.00020 0.00000 -0.02053 -0.02053 2.97745 D9 0.95348 -0.00011 0.00000 -0.01942 -0.01942 0.93406 D10 3.01741 -0.00007 0.00000 -0.01601 -0.01600 3.00141 D11 0.89530 -0.00007 0.00000 -0.01799 -0.01799 0.87731 D12 -1.14919 0.00003 0.00000 -0.01689 -0.01689 -1.16608 D13 0.96995 -0.00004 0.00000 -0.01602 -0.01601 0.95394 D14 -1.15215 -0.00004 0.00000 -0.01800 -0.01800 -1.17016 D15 3.08654 0.00006 0.00000 -0.01690 -0.01690 3.06964 D16 -3.13630 -0.00004 0.00000 -0.00264 -0.00264 -3.13894 D17 0.00805 -0.00002 0.00000 -0.00211 -0.00211 0.00594 D18 -0.00377 0.00002 0.00000 0.00041 0.00041 -0.00335 D19 3.14059 0.00004 0.00000 0.00094 0.00094 3.14152 D20 -0.01679 0.00000 0.00000 0.00528 0.00528 -0.01151 D21 -3.13455 -0.00008 0.00000 -0.00132 -0.00132 -3.13588 D22 3.12624 0.00005 0.00000 0.00538 0.00538 3.13162 D23 0.00848 -0.00003 0.00000 -0.00122 -0.00122 0.00726 D24 -2.05131 -0.00018 0.00000 -0.05733 -0.05733 -2.10864 D25 0.06533 -0.00006 0.00000 -0.05413 -0.05413 0.01119 D26 2.12623 -0.00018 0.00000 -0.05632 -0.05632 2.06991 D27 1.06738 -0.00010 0.00000 -0.05098 -0.05098 1.01640 D28 -3.09917 0.00002 0.00000 -0.04778 -0.04778 3.13624 D29 -1.03827 -0.00010 0.00000 -0.04997 -0.04997 -1.08824 Item Value Threshold Converged? Maximum Force 0.000604 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.126070 0.001800 NO RMS Displacement 0.038265 0.001200 NO Predicted change in Energy=-2.961150D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689879 0.870932 -0.528864 2 6 0 1.663724 0.192234 0.403234 3 6 0 2.281750 -0.943205 0.154377 4 6 0 -2.512080 -0.734458 -0.322838 5 6 0 -1.374529 -0.383834 0.239045 6 6 0 -0.730315 0.972117 0.091999 7 1 0 1.044391 1.875756 -0.742365 8 1 0 1.838665 0.701243 1.336397 9 1 0 -0.832133 -1.092148 0.838947 10 1 0 -1.350219 1.606478 -0.531815 11 1 0 -0.650543 1.448127 1.066169 12 1 0 0.630763 0.332594 -1.467447 13 1 0 2.964280 -1.382354 0.856942 14 1 0 2.132345 -1.479176 -0.764804 15 1 0 -3.078551 -0.054757 -0.933013 16 1 0 -2.926467 -1.716503 -0.195403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509242 0.000000 3 C 2.508379 1.316475 0.000000 4 C 3.587794 4.338581 4.822045 0.000000 5 C 2.534936 3.096740 3.699789 1.316310 0.000000 6 C 1.553274 2.537027 3.569997 2.501835 1.508389 7 H 1.086707 2.128431 3.206516 4.431445 3.452548 8 H 2.197203 1.077259 2.073090 4.872708 3.564574 9 H 2.835685 2.840561 3.191721 2.073622 1.075074 10 H 2.168649 3.458072 4.490316 2.621750 2.134516 11 H 2.161947 2.715250 3.892065 3.187215 2.136439 12 H 1.083624 2.141532 2.642675 3.510868 2.728842 13 H 3.488646 2.092037 1.073451 5.639342 4.494898 14 H 2.767559 2.092255 1.074468 4.724471 3.808629 15 H 3.901448 4.933126 5.541171 1.074800 2.094207 16 H 4.459146 5.007145 5.276918 1.073485 2.091235 6 7 8 9 10 6 C 0.000000 7 H 2.159238 0.000000 8 H 2.867325 2.516268 0.000000 9 H 2.197609 3.851019 3.255283 0.000000 10 H 1.084361 2.418884 3.805082 3.070828 0.000000 11 H 1.087178 2.515246 2.612855 2.556873 1.751620 12 H 2.166425 1.754475 3.075137 3.080488 2.534261 13 H 4.447325 4.105976 2.416249 3.807532 5.429242 14 H 3.864941 3.526998 3.042288 3.392630 4.658734 15 H 2.760314 4.556520 5.468159 3.043421 2.430595 16 H 3.483441 5.382491 5.558632 2.417837 3.693229 11 12 13 14 15 11 H 0.000000 12 H 3.050470 0.000000 13 H 4.595905 3.713372 0.000000 14 H 4.434639 2.455802 1.825254 0.000000 15 H 3.485773 3.767581 6.440672 5.404692 0.000000 16 H 4.097106 4.297765 5.993329 5.096285 1.824445 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 -0.659563 0.916380 0.482287 2 6 0 -1.697094 0.135621 -0.286970 3 6 0 -2.275664 -0.969895 0.132790 4 6 0 2.537625 -0.683542 0.181440 5 6 0 1.352464 -0.402025 -0.317374 6 6 0 0.702765 0.958172 -0.262679 7 1 0 -1.009927 1.936319 0.616083 8 1 0 -1.956087 0.540081 -1.251242 9 1 0 0.772771 -1.173958 -0.790513 10 1 0 1.362758 1.659604 0.235561 11 1 0 0.535697 1.325950 -1.272027 12 1 0 -0.515106 0.482683 1.464774 13 1 0 -3.007444 -1.486100 -0.459094 14 1 0 -2.042877 -1.402813 1.088234 15 1 0 3.142578 0.061190 0.665798 16 1 0 2.954437 -1.671217 0.125458 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0068809 1.9304032 1.6597277 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 217.6667070364 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= 9.80D-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\pw1413\Desktop\Y3Comp lab- Transition states- Files\gauche_3 files\PSRWBOATIRCOPTIMIZATION.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004141 0.000359 0.000495 Ang= 0.48 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=4722955. 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) = -231.692661217 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001523 0.000012671 0.000007590 2 6 0.000002469 -0.000005732 0.000001603 3 6 0.000001055 0.000003854 -0.000004329 4 6 0.000001878 -0.000001757 0.000009618 5 6 0.000001895 -0.000029104 -0.000001479 6 6 0.000004068 0.000024297 -0.000003541 7 1 0.000001687 -0.000002210 -0.000005712 8 1 -0.000000763 -0.000002594 -0.000000049 9 1 -0.000006107 -0.000006916 0.000003995 10 1 0.000004364 0.000006128 0.000001340 11 1 -0.000007119 -0.000001356 -0.000007815 12 1 0.000001244 -0.000002069 0.000000217 13 1 -0.000000726 0.000000254 0.000000381 14 1 -0.000001096 -0.000000572 0.000001051 15 1 -0.000001571 0.000003538 -0.000002722 16 1 0.000000245 0.000001568 -0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029104 RMS 0.000006805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031836 RMS 0.000005097 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.93D-05 DEPred=-2.96D-05 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 5.0454D-01 4.4609D-01 Trust test= 9.88D-01 RLast= 1.49D-01 DXMaxT set to 4.46D-01 ITU= 1 0 Eigenvalues --- 0.00211 0.00279 0.00384 0.02451 0.02484 Eigenvalues --- 0.03703 0.03743 0.04748 0.05161 0.05208 Eigenvalues --- 0.05244 0.05306 0.05595 0.08667 0.09548 Eigenvalues --- 0.12563 0.12748 0.12939 0.13498 0.14098 Eigenvalues --- 0.14474 0.15821 0.15933 0.19695 0.20151 Eigenvalues --- 0.23458 0.24132 0.30073 0.32767 0.33596 Eigenvalues --- 0.36333 0.36579 0.37409 0.37711 0.38801 Eigenvalues --- 0.39302 0.39507 0.39574 0.39902 0.39947 Eigenvalues --- 0.74025 0.74073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.12904878D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00423 -0.00423 Iteration 1 RMS(Cart)= 0.00033122 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85205 0.00000 0.00000 0.00001 0.00001 2.85207 R2 2.93526 0.00000 0.00000 -0.00002 -0.00002 2.93524 R3 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R4 2.04775 0.00000 0.00000 0.00001 0.00001 2.04776 R5 2.48778 0.00000 0.00000 0.00000 0.00000 2.48777 R6 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R7 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R8 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R9 2.48747 0.00000 0.00000 0.00000 0.00000 2.48746 R10 2.03108 0.00000 0.00000 0.00002 0.00001 2.03109 R11 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R12 2.85044 0.00003 0.00000 0.00011 0.00011 2.85055 R13 2.03160 0.00000 0.00000 0.00001 0.00001 2.03160 R14 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R15 2.05447 -0.00001 0.00000 -0.00002 -0.00002 2.05445 A1 1.95240 0.00000 0.00000 0.00005 0.00005 1.95244 A2 1.90355 0.00000 -0.00001 0.00003 0.00003 1.90358 A3 1.92487 0.00000 0.00000 -0.00007 -0.00007 1.92481 A4 1.89291 0.00000 0.00000 0.00005 0.00005 1.89295 A5 1.90572 0.00000 0.00001 -0.00003 -0.00002 1.90570 A6 1.88282 0.00000 0.00000 -0.00003 -0.00003 1.88279 A7 2.18221 0.00000 0.00001 -0.00004 -0.00003 2.18218 A8 2.01228 0.00000 0.00000 0.00003 0.00003 2.01231 A9 2.08867 0.00000 0.00000 0.00000 0.00000 2.08868 A10 2.12659 0.00000 0.00000 0.00000 0.00000 2.12658 A11 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A12 2.03113 0.00000 0.00000 0.00000 0.00000 2.03113 A13 2.12864 0.00000 0.00000 -0.00001 -0.00001 2.12863 A14 2.12540 0.00000 0.00000 0.00001 0.00001 2.12540 A15 2.02915 0.00000 0.00000 0.00000 0.00000 2.02915 A16 2.17356 -0.00001 0.00000 -0.00004 -0.00004 2.17352 A17 2.09290 0.00000 0.00000 -0.00002 -0.00002 2.09288 A18 2.01661 0.00001 0.00000 0.00007 0.00007 2.01667 A19 1.95078 0.00000 0.00001 0.00002 0.00003 1.95081 A20 1.90801 0.00000 0.00001 -0.00002 -0.00001 1.90800 A21 1.89610 0.00000 -0.00001 0.00005 0.00005 1.89615 A22 1.91539 0.00001 0.00000 0.00003 0.00003 1.91542 A23 1.91514 0.00000 -0.00001 -0.00004 -0.00005 1.91509 A24 1.87684 0.00000 0.00000 -0.00004 -0.00005 1.87680 D1 2.04529 0.00000 0.00010 0.00027 0.00037 2.04566 D2 -1.09053 0.00000 0.00008 0.00025 0.00034 -1.09019 D3 -2.14398 0.00000 0.00009 0.00039 0.00047 -2.14351 D4 1.00338 0.00000 0.00008 0.00037 0.00044 1.00383 D5 -0.07931 0.00000 0.00008 0.00032 0.00041 -0.07890 D6 3.06806 0.00000 0.00007 0.00030 0.00038 3.06843 D7 -1.18164 0.00001 -0.00008 0.00037 0.00029 -1.18135 D8 2.97745 0.00000 -0.00009 0.00033 0.00024 2.97769 D9 0.93406 0.00000 -0.00008 0.00036 0.00028 0.93434 D10 3.00141 0.00000 -0.00007 0.00026 0.00019 3.00160 D11 0.87731 0.00000 -0.00008 0.00022 0.00015 0.87746 D12 -1.16608 0.00000 -0.00007 0.00026 0.00019 -1.16590 D13 0.95394 0.00000 -0.00007 0.00029 0.00022 0.95416 D14 -1.17016 0.00000 -0.00008 0.00025 0.00018 -1.16998 D15 3.06964 0.00000 -0.00007 0.00028 0.00021 3.06985 D16 -3.13894 0.00000 -0.00001 -0.00002 -0.00003 -3.13897 D17 0.00594 0.00000 -0.00001 -0.00006 -0.00007 0.00587 D18 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D19 3.14152 0.00000 0.00000 -0.00004 -0.00004 3.14149 D20 -0.01151 0.00000 0.00002 0.00013 0.00015 -0.01136 D21 -3.13588 0.00000 -0.00001 -0.00005 -0.00005 -3.13593 D22 3.13162 0.00000 0.00002 0.00011 0.00013 3.13175 D23 0.00726 0.00000 -0.00001 -0.00007 -0.00008 0.00718 D24 -2.10864 0.00000 -0.00024 -0.00026 -0.00051 -2.10915 D25 0.01119 0.00000 -0.00023 -0.00026 -0.00048 0.01071 D26 2.06991 0.00000 -0.00024 -0.00031 -0.00055 2.06936 D27 1.01640 0.00000 -0.00022 -0.00009 -0.00031 1.01609 D28 3.13624 0.00000 -0.00020 -0.00009 -0.00029 3.13595 D29 -1.08824 0.00000 -0.00021 -0.00015 -0.00036 -1.08859 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001028 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-8.238644D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5092 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5533 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0867 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0836 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3165 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0773 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0735 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0745 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3163 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0748 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0735 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5084 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0751 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0844 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.864 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.0654 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.2871 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.4557 -DE/DX = 0.0 ! ! A5 A(6,1,12) 109.1896 -DE/DX = 0.0 ! ! A6 A(7,1,12) 107.8778 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0315 -DE/DX = 0.0 ! ! A8 A(1,2,8) 115.2954 -DE/DX = 0.0 ! ! A9 A(3,2,8) 119.6723 -DE/DX = 0.0 ! ! A10 A(2,3,13) 121.8444 -DE/DX = 0.0 ! ! A11 A(2,3,14) 121.7803 -DE/DX = 0.0 ! ! A12 A(13,3,14) 116.3751 -DE/DX = 0.0 ! ! A13 A(5,4,15) 121.9619 -DE/DX = 0.0 ! ! A14 A(5,4,16) 121.7763 -DE/DX = 0.0 ! ! A15 A(15,4,16) 116.2618 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.536 -DE/DX = 0.0 ! ! A17 A(4,5,9) 119.9141 -DE/DX = 0.0 ! ! A18 A(6,5,9) 115.5432 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.7713 -DE/DX = 0.0 ! ! A20 A(1,6,10) 109.3209 -DE/DX = 0.0 ! ! A21 A(1,6,11) 108.6386 -DE/DX = 0.0 ! ! A22 A(5,6,10) 109.7437 -DE/DX = 0.0 ! ! A23 A(5,6,11) 109.7293 -DE/DX = 0.0 ! ! A24 A(10,6,11) 107.5351 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 117.1864 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -62.4828 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -122.841 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 57.4897 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -4.5441 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 175.7867 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -67.703 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 170.5952 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 53.5176 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 171.9679 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 50.2661 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -66.8115 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 54.6566 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -67.0451 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 175.8772 -DE/DX = 0.0 ! ! D16 D(1,2,3,13) -179.848 -DE/DX = 0.0 ! ! D17 D(1,2,3,14) 0.3403 -DE/DX = 0.0 ! ! D18 D(8,2,3,13) -0.1922 -DE/DX = 0.0 ! ! D19 D(8,2,3,14) 179.9961 -DE/DX = 0.0 ! ! D20 D(15,4,5,6) -0.6597 -DE/DX = 0.0 ! ! D21 D(15,4,5,9) -179.6726 -DE/DX = 0.0 ! ! D22 D(16,4,5,6) 179.4287 -DE/DX = 0.0 ! ! D23 D(16,4,5,9) 0.4158 -DE/DX = 0.0 ! ! D24 D(4,5,6,1) -120.8164 -DE/DX = 0.0 ! ! D25 D(4,5,6,10) 0.6413 -DE/DX = 0.0 ! ! D26 D(4,5,6,11) 118.597 -DE/DX = 0.0 ! ! D27 D(9,5,6,1) 58.2353 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) 179.693 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -62.3513 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689879 0.870932 -0.528864 2 6 0 1.663724 0.192234 0.403234 3 6 0 2.281750 -0.943205 0.154377 4 6 0 -2.512080 -0.734458 -0.322838 5 6 0 -1.374529 -0.383834 0.239045 6 6 0 -0.730315 0.972117 0.091999 7 1 0 1.044391 1.875756 -0.742365 8 1 0 1.838665 0.701243 1.336397 9 1 0 -0.832133 -1.092148 0.838947 10 1 0 -1.350219 1.606478 -0.531815 11 1 0 -0.650543 1.448127 1.066169 12 1 0 0.630763 0.332594 -1.467447 13 1 0 2.964280 -1.382354 0.856942 14 1 0 2.132345 -1.479176 -0.764804 15 1 0 -3.078551 -0.054757 -0.933013 16 1 0 -2.926467 -1.716503 -0.195403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509242 0.000000 3 C 2.508379 1.316475 0.000000 4 C 3.587794 4.338581 4.822045 0.000000 5 C 2.534936 3.096740 3.699789 1.316310 0.000000 6 C 1.553274 2.537027 3.569997 2.501835 1.508389 7 H 1.086707 2.128431 3.206516 4.431445 3.452548 8 H 2.197203 1.077259 2.073090 4.872708 3.564574 9 H 2.835685 2.840561 3.191721 2.073622 1.075074 10 H 2.168649 3.458072 4.490316 2.621750 2.134516 11 H 2.161947 2.715250 3.892065 3.187215 2.136439 12 H 1.083624 2.141532 2.642675 3.510868 2.728842 13 H 3.488646 2.092037 1.073451 5.639342 4.494898 14 H 2.767559 2.092255 1.074468 4.724471 3.808629 15 H 3.901448 4.933126 5.541171 1.074800 2.094207 16 H 4.459146 5.007145 5.276918 1.073485 2.091235 6 7 8 9 10 6 C 0.000000 7 H 2.159238 0.000000 8 H 2.867325 2.516268 0.000000 9 H 2.197609 3.851019 3.255283 0.000000 10 H 1.084361 2.418884 3.805082 3.070828 0.000000 11 H 1.087178 2.515246 2.612855 2.556873 1.751620 12 H 2.166425 1.754475 3.075137 3.080488 2.534261 13 H 4.447325 4.105976 2.416249 3.807532 5.429242 14 H 3.864941 3.526998 3.042288 3.392630 4.658734 15 H 2.760314 4.556520 5.468159 3.043421 2.430595 16 H 3.483441 5.382491 5.558632 2.417837 3.693229 11 12 13 14 15 11 H 0.000000 12 H 3.050470 0.000000 13 H 4.595905 3.713372 0.000000 14 H 4.434639 2.455802 1.825254 0.000000 15 H 3.485773 3.767581 6.440672 5.404692 0.000000 16 H 4.097106 4.297765 5.993329 5.096285 1.824445 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 -0.659563 0.916380 0.482287 2 6 0 -1.697094 0.135621 -0.286970 3 6 0 -2.275664 -0.969895 0.132790 4 6 0 2.537625 -0.683542 0.181440 5 6 0 1.352464 -0.402025 -0.317374 6 6 0 0.702765 0.958172 -0.262679 7 1 0 -1.009927 1.936319 0.616083 8 1 0 -1.956087 0.540081 -1.251242 9 1 0 0.772771 -1.173958 -0.790513 10 1 0 1.362758 1.659604 0.235561 11 1 0 0.535697 1.325950 -1.272027 12 1 0 -0.515106 0.482683 1.464774 13 1 0 -3.007444 -1.486100 -0.459094 14 1 0 -2.042877 -1.402813 1.088234 15 1 0 3.142578 0.061190 0.665798 16 1 0 2.954437 -1.671217 0.125458 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0068809 1.9304032 1.6597277 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16830 -11.16780 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97707 -0.86555 Alpha occ. eigenvalues -- -0.76629 -0.74784 -0.65286 -0.63721 -0.60047 Alpha occ. eigenvalues -- -0.59746 -0.54804 -0.52246 -0.50762 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35244 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30100 0.30626 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35808 0.36382 0.37590 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43550 0.50526 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86677 0.87430 0.94276 Alpha virt. eigenvalues -- 0.95007 0.96970 1.01303 1.02702 1.04080 Alpha virt. eigenvalues -- 1.08679 1.10363 1.11573 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17224 1.19478 1.29576 1.31551 1.34791 Alpha virt. eigenvalues -- 1.34970 1.38375 1.40007 1.40320 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53743 1.59663 1.63879 1.66026 Alpha virt. eigenvalues -- 1.73923 1.77061 2.01317 2.08158 2.33014 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455971 0.270160 -0.078899 0.000537 -0.090486 0.248863 2 C 0.270160 5.288896 0.541973 0.000198 -0.000166 -0.091490 3 C -0.078899 0.541973 5.195653 0.000054 0.000110 0.000614 4 C 0.000537 0.000198 0.000054 5.195724 0.544577 -0.080364 5 C -0.090486 -0.000166 0.000110 0.544577 5.290737 0.265631 6 C 0.248863 -0.091490 0.000614 -0.080364 0.265631 5.462673 7 H 0.386851 -0.048695 0.001062 -0.000026 0.004086 -0.044839 8 H -0.040633 0.397758 -0.041057 0.000000 0.000154 0.000038 9 H -0.001725 0.004260 0.001675 -0.038965 0.394986 -0.039543 10 H -0.037506 0.003525 -0.000048 0.001973 -0.050618 0.393966 11 H -0.048720 -0.001454 0.000181 0.000667 -0.048367 0.383749 12 H 0.388730 -0.048844 0.001849 0.000864 -0.000314 -0.041341 13 H 0.002579 -0.051577 0.395994 0.000000 0.000002 -0.000071 14 H -0.001786 -0.054379 0.399407 0.000004 0.000067 0.000001 15 H 0.000012 -0.000001 0.000000 0.399797 -0.054820 -0.001840 16 H -0.000070 0.000001 0.000000 0.396779 -0.051774 0.002671 7 8 9 10 11 12 1 C 0.386851 -0.040633 -0.001725 -0.037506 -0.048720 0.388730 2 C -0.048695 0.397758 0.004260 0.003525 -0.001454 -0.048844 3 C 0.001062 -0.041057 0.001675 -0.000048 0.000181 0.001849 4 C -0.000026 0.000000 -0.038965 0.001973 0.000667 0.000864 5 C 0.004086 0.000154 0.394986 -0.050618 -0.048367 -0.000314 6 C -0.044839 0.000038 -0.039543 0.393966 0.383749 -0.041341 7 H 0.503829 -0.000656 0.000020 -0.002193 -0.000456 -0.021917 8 H -0.000656 0.460406 0.000078 -0.000037 0.001978 0.002209 9 H 0.000020 0.000078 0.441883 0.002174 -0.000049 0.000339 10 H -0.002193 -0.000037 0.002174 0.491674 -0.023279 -0.000743 11 H -0.000456 0.001978 -0.000049 -0.023279 0.514254 0.003157 12 H -0.021917 0.002209 0.000339 -0.000743 0.003157 0.489397 13 H -0.000063 -0.002096 0.000035 0.000001 0.000000 0.000054 14 H 0.000055 0.002299 0.000050 0.000000 0.000006 0.002247 15 H -0.000001 0.000000 0.002189 0.002397 0.000083 0.000046 16 H 0.000001 0.000000 -0.001941 0.000058 -0.000066 -0.000011 13 14 15 16 1 C 0.002579 -0.001786 0.000012 -0.000070 2 C -0.051577 -0.054379 -0.000001 0.000001 3 C 0.395994 0.399407 0.000000 0.000000 4 C 0.000000 0.000004 0.399797 0.396779 5 C 0.000002 0.000067 -0.054820 -0.051774 6 C -0.000071 0.000001 -0.001840 0.002671 7 H -0.000063 0.000055 -0.000001 0.000001 8 H -0.002096 0.002299 0.000000 0.000000 9 H 0.000035 0.000050 0.002189 -0.001941 10 H 0.000001 0.000000 0.002397 0.000058 11 H 0.000000 0.000006 0.000083 -0.000066 12 H 0.000054 0.002247 0.000046 -0.000011 13 H 0.466343 -0.021369 0.000000 0.000000 14 H -0.021369 0.464953 0.000000 0.000000 15 H 0.000000 0.000000 0.472544 -0.021972 16 H 0.000000 0.000000 -0.021972 0.467843 Mulliken charges: 1 1 C -0.453877 2 C -0.210165 3 C -0.418567 4 C -0.421820 5 C -0.203806 6 C -0.458719 7 H 0.222942 8 H 0.219559 9 H 0.234535 10 H 0.218660 11 H 0.218318 12 H 0.224278 13 H 0.210168 14 H 0.208447 15 H 0.201566 16 H 0.208481 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006657 2 C 0.009394 3 C 0.000048 4 C -0.011773 5 C 0.030729 6 C -0.021741 Electronic spatial extent (au): = 771.9867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1589 Y= 0.2969 Z= -0.0515 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0497 YY= -37.4371 ZZ= -39.2194 XY= 0.8890 XZ= 2.1028 YZ= -0.1638 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1476 YY= 1.4650 ZZ= -0.3174 XY= 0.8890 XZ= 2.1028 YZ= -0.1638 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7453 YYY= -0.4748 ZZZ= -0.0847 XYY= 0.1289 XXY= -4.9234 XXZ= 1.0506 XZZ= -4.0027 YZZ= 0.8152 YYZ= 0.1332 XYZ= 1.8097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7496 YYYY= -212.9097 ZZZZ= -90.0160 XXXY= 11.2113 XXXZ= 30.3057 YYYX= -2.8052 YYYZ= 1.4202 ZZZX= 2.5824 ZZZY= -2.9699 XXYY= -148.5163 XXZZ= -145.8612 YYZZ= -50.9628 XXYZ= 1.2986 YYXZ= -0.0204 ZZXY= 3.3499 N-N= 2.176667070364D+02 E-N=-9.735502418775D+02 KE= 2.312811126598D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RHF|3-21G|C6H10|PW1413|05-Feb-2016 |0||# opt=calcfc rhf/3-21g geom=connectivity genchk||PSRWBOATIRCOPTIMI ZATION||0,1|C,0.6898791032,0.8709319614,-0.5288638601|C,1.6637242706,0 .1922335635,0.4032342309|C,2.2817495954,-0.9432054778,0.1543768239|C,- 2.5120803808,-0.7344579287,-0.3228382821|C,-1.3745290708,-0.3838342638 ,0.2390446727|C,-0.7303147367,0.9721168262,0.0919991396|H,1.0443909013 ,1.875756097,-0.7423649607|H,1.8386648962,0.7012425571,1.3363965386|H, -0.8321331771,-1.0921480862,0.8389465964|H,-1.3502190762,1.6064782199, -0.531814656|H,-0.6505426445,1.4481265674,1.0661688611|H,0.6307631942, 0.3325936197,-1.4674470432|H,2.9642802651,-1.3823535584,0.8569415508|H ,2.1323449073,-1.479176088,-0.7648044511|H,-3.078550578,-0.0547567793, -0.9330132435|H,-2.9264674694,-1.7165032301,-0.1954029171||Version=EM6 4W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=7.979e-009|RMSF=6.805e-00 6|Dipole=0.0599182,0.1191977,0.0126729|Quadrupole=-1.1023387,1.0851057 ,0.017233,-0.5168488,1.5542437,-0.0408959|PG=C01 [X(C6H10)]||@ ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 05 15:50:28 2016.