Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6564. 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 22-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\Coplanar_Anti.ch k Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- Coplanar Anti ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.2033 -0.69597 0.00014 H -3.67013 -1.62367 0.00206 H -5.2733 -0.69597 -0.00083 C -3.52802 0.47901 -0.00105 H -4.06119 1.40671 -0.00296 C -1.98802 0.47901 0.00036 H -1.63216 -0.02405 0.87511 H -1.63056 -0.02674 -0.87219 C -1.47469 1.93093 -0.00141 H -1.83216 2.43668 0.87114 H -1.83056 2.43399 -0.87616 C 0.06531 1.93093 0. H 0.59847 1.00323 0.00192 C 0.74755 3.10188 -0.00118 H 0.21991 4.03273 -0.0031 H 1.81753 3.09552 -0.00019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -60.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 60.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 180.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 120.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -120.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 0.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 0.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 180.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 120.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -60.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -120.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 60.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.203297 -0.695971 0.000144 2 1 0 -3.670133 -1.623674 0.002061 3 1 0 -5.273296 -0.695972 -0.000834 4 6 0 -3.528022 0.479006 -0.001048 5 1 0 -4.061185 1.406709 -0.002964 6 6 0 -1.988023 0.479007 0.000359 7 1 0 -1.632155 -0.024049 0.875112 8 1 0 -1.630558 -0.026740 -0.872188 9 6 0 -1.474690 1.930932 -0.001408 10 1 0 -1.832155 2.436679 0.871139 11 1 0 -1.830557 2.433988 -0.876161 12 6 0 0.065310 1.930934 0.000000 13 1 0 0.598473 1.003230 0.001916 14 6 0 0.747553 3.101877 -0.001180 15 1 0 0.219911 4.032732 -0.003096 16 1 0 1.817534 3.095521 -0.000192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 2.797823 2.733930 3.804822 2.148263 2.952672 8 H 2.797824 2.733931 3.804822 2.148263 2.952673 9 C 3.787601 4.177944 4.618445 2.514809 2.639086 10 H 4.024232 4.540918 4.734479 2.732977 2.606429 11 H 4.024233 4.540918 4.734480 2.732977 2.606430 12 C 5.012148 5.156431 5.949903 3.875581 4.159661 13 H 5.093553 5.012148 6.112689 4.159661 4.677097 14 C 6.239757 6.468911 7.118588 5.015975 5.098781 15 H 6.474984 6.864941 7.248171 5.164880 5.022329 16 H 7.115182 7.237769 8.040852 5.951565 6.116489 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024611 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732977 1.540000 2.148263 13 H 2.639086 2.606430 2.606429 2.271265 2.952673 14 C 3.789832 4.025211 4.025210 2.511867 2.803270 15 H 4.183772 4.545204 4.545203 2.699859 2.742745 16 H 4.618269 4.732677 4.732677 3.492135 3.809662 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.952673 1.070000 0.000000 14 C 2.803270 1.355200 2.103938 0.000000 15 H 2.742744 2.107479 3.053066 1.070000 0.000000 16 H 3.809661 2.103938 2.421527 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C6H6),X(H4)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.900169 2.473272 0.000000 2 1 0 2.827874 1.940109 0.000000 3 1 0 1.900169 3.543272 0.000000 4 6 0 0.725192 1.797998 0.000000 5 1 0 -0.202513 2.331162 0.000000 6 6 0 0.725192 0.257998 0.000000 7 1 0 1.229595 -0.098668 -0.873651 8 1 0 1.229595 -0.098668 0.873651 9 6 0 -0.726734 -0.255335 0.000000 10 1 0 -1.231137 0.101332 -0.873651 11 1 0 -1.231137 0.101332 0.873651 12 6 0 -0.726734 -1.795335 0.000000 13 1 0 0.200971 -2.328499 0.000000 14 6 0 -1.897679 -2.477578 0.000000 15 1 0 -2.828535 -1.949936 0.000000 16 1 0 -1.891321 -3.547559 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9218002 1.2884474 1.2282789 Standard basis: 3-21G (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.5728318391 Hartrees. NAtoms= 16 NActive= 16 NUniq= 14 SFac= 1.31D+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= 1.22D-02 NBF= 58 16 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 58 16 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=6032048. 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) = -231.677460455 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0023 ********************************************************************** 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 -- -11.17727 -11.17718 -11.16564 -11.16543 -11.15950 Alpha occ. eigenvalues -- -11.15943 -1.09367 -1.04155 -0.97222 -0.85509 Alpha occ. eigenvalues -- -0.77484 -0.75051 -0.63996 -0.63492 -0.61805 Alpha occ. eigenvalues -- -0.58769 -0.55963 -0.52220 -0.50140 -0.48900 Alpha occ. eigenvalues -- -0.45673 -0.35327 -0.35168 Alpha virt. eigenvalues -- 0.16392 0.18999 0.28293 0.29563 0.30516 Alpha virt. eigenvalues -- 0.31525 0.32394 0.34201 0.36251 0.37114 Alpha virt. eigenvalues -- 0.39507 0.42045 0.45161 0.46760 0.50818 Alpha virt. eigenvalues -- 0.57529 0.57781 0.88737 0.89937 0.94297 Alpha virt. eigenvalues -- 0.95782 0.99957 1.00073 1.03413 1.05521 Alpha virt. eigenvalues -- 1.06837 1.09101 1.09867 1.10194 1.14873 Alpha virt. eigenvalues -- 1.19883 1.22273 1.29187 1.33241 1.34050 Alpha virt. eigenvalues -- 1.37848 1.39301 1.41284 1.41507 1.43973 Alpha virt. eigenvalues -- 1.44217 1.46545 1.58967 1.64525 1.66150 Alpha virt. eigenvalues -- 1.74274 1.76094 2.01719 2.05456 2.15370 Alpha virt. eigenvalues -- 2.63621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.217143 0.400636 0.393933 0.540814 -0.038977 -0.088477 2 H 0.400636 0.463108 -0.019126 -0.054188 0.001948 -0.001182 3 H 0.393933 -0.019126 0.464591 -0.050558 -0.001372 0.002584 4 C 0.540814 -0.054188 -0.050558 5.282972 0.400138 0.272573 5 H -0.038977 0.001948 -0.001372 0.400138 0.445525 -0.033161 6 C -0.088477 -0.001182 0.002584 0.272573 -0.033161 5.445484 7 H -0.001820 0.000752 -0.000015 -0.044605 0.001586 0.387913 8 H -0.001820 0.000752 -0.000015 -0.044605 0.001586 0.387913 9 C 0.003483 0.000009 -0.000070 -0.075986 -0.003163 0.243210 10 H 0.000055 0.000002 0.000000 -0.000671 0.001100 -0.044327 11 H 0.000055 0.000002 0.000000 -0.000671 0.001100 -0.044327 12 C -0.000074 0.000001 0.000000 0.004547 0.000062 -0.076016 13 H -0.000001 0.000000 0.000000 0.000063 0.000002 -0.003190 14 C 0.000000 0.000000 0.000000 -0.000073 -0.000001 0.003433 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000007 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000070 7 8 9 10 11 12 1 C -0.001820 -0.001820 0.003483 0.000055 0.000055 -0.000074 2 H 0.000752 0.000752 0.000009 0.000002 0.000002 0.000001 3 H -0.000015 -0.000015 -0.000070 0.000000 0.000000 0.000000 4 C -0.044605 -0.044605 -0.075986 -0.000671 -0.000671 0.004547 5 H 0.001586 0.001586 -0.003163 0.001100 0.001100 0.000062 6 C 0.387913 0.387913 0.243210 -0.044327 -0.044327 -0.076016 7 H 0.489322 -0.023796 -0.044303 -0.001919 0.003149 -0.000674 8 H -0.023796 0.489322 -0.044303 0.003149 -0.001919 -0.000674 9 C -0.044303 -0.044303 5.445055 0.387889 0.387889 0.272328 10 H -0.001919 0.003149 0.387889 0.489297 -0.023774 -0.044590 11 H 0.003149 -0.001919 0.387889 -0.023774 0.489297 -0.044590 12 C -0.000674 -0.000674 0.272328 -0.044590 -0.044590 5.282220 13 H 0.001100 0.001100 -0.033218 0.001589 0.001589 0.400222 14 C 0.000054 0.000054 -0.087214 -0.001783 -0.001783 0.540937 15 H 0.000002 0.000002 -0.001119 0.000745 0.000745 -0.054170 16 H 0.000000 0.000000 0.002550 -0.000016 -0.000016 -0.050573 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000063 -0.000073 0.000001 0.000000 5 H 0.000002 -0.000001 0.000000 0.000000 6 C -0.003190 0.003433 0.000007 -0.000070 7 H 0.001100 0.000054 0.000002 0.000000 8 H 0.001100 0.000054 0.000002 0.000000 9 C -0.033218 -0.087214 -0.001119 0.002550 10 H 0.001589 -0.001783 0.000745 -0.000016 11 H 0.001589 -0.001783 0.000745 -0.000016 12 C 0.400222 0.540937 -0.054170 -0.050573 13 H 0.446520 -0.039649 0.001977 -0.001389 14 C -0.039649 5.217029 0.400391 0.394075 15 H 0.001977 0.400391 0.463423 -0.019114 16 H -0.001389 0.394075 -0.019114 0.464396 Mulliken charges: 1 1 C -0.424948 2 H 0.207287 3 H 0.210048 4 C -0.229750 5 H 0.223627 6 C -0.452369 7 H 0.233253 8 H 0.233253 9 C -0.453037 10 H 0.233254 11 H 0.233254 12 C -0.228956 13 H 0.223285 14 C -0.425470 15 H 0.207112 16 H 0.210157 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007614 4 C -0.006123 6 C 0.014138 9 C 0.013471 12 C -0.005671 14 C -0.008201 Electronic spatial extent (au): = 962.2110 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0014 Y= 0.0029 Z= 0.0000 Tot= 0.0032 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9829 YY= -38.2145 ZZ= -42.4338 XY= -1.5360 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2275 YY= 0.9959 ZZ= -3.2234 XY= -1.5360 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0303 YYY= -0.0476 ZZZ= 0.0000 XYY= -0.0155 XXY= 0.0158 XXZ= 0.0000 XZZ= -0.0008 YZZ= 0.0054 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -432.1540 YYYY= -761.0105 ZZZZ= -56.3870 XXXY= -236.1251 XXXZ= 0.0000 YYYX= -234.8009 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -206.8819 XXZZ= -93.9839 YYZZ= -169.7227 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -96.7433 N-N= 2.105728318391D+02 E-N=-9.592212113872D+02 KE= 2.311343583999D+02 Symmetry A' KE= 2.232834465523D+02 Symmetry A" KE= 7.850911847573D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018359346 0.051764897 -0.000062952 2 1 -0.002502760 -0.004220614 0.000004213 3 1 -0.002188495 -0.005523067 0.000006507 4 6 -0.009043457 -0.061557386 0.000086550 5 1 0.001263952 0.003727245 -0.000004586 6 6 -0.027848616 0.025608584 -0.000064899 7 1 0.003822475 -0.005639870 0.007381772 8 1 0.003835947 -0.005662572 -0.007357363 9 6 0.028214080 -0.025147047 0.000064522 10 1 -0.003844110 0.005694897 0.007367051 11 1 -0.003830621 0.005672165 -0.007391574 12 6 0.010143855 0.060817241 -0.000084404 13 1 -0.001579995 -0.004063832 0.000004815 14 6 -0.019530400 -0.051184783 0.000060988 15 1 0.002552682 0.004278806 -0.000004257 16 1 0.002176116 0.005435337 -0.000006383 ------------------------------------------------------------------- Cartesian Forces: Max 0.061557386 RMS 0.018879146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043283756 RMS 0.009121870 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01219 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.47236737D-02 EMin= 2.36824149D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03410688 RMS(Int)= 0.00063362 Iteration 2 RMS(Cart)= 0.00144500 RMS(Int)= 0.00011051 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00011051 ClnCor: largest displacement from symmetrization is 2.81D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00241 0.00000 0.00623 0.00623 2.02824 R2 2.02201 0.00219 0.00000 0.00565 0.00565 2.02766 R3 2.56096 -0.04324 0.00000 -0.07805 -0.07805 2.48290 R4 2.02201 0.00260 0.00000 0.00672 0.00672 2.02873 R5 2.91018 -0.00589 0.00000 -0.01963 -0.01963 2.89054 R6 2.02201 0.00996 0.00000 0.02573 0.02573 2.04774 R7 2.02201 0.00996 0.00000 0.02573 0.02573 2.04774 R8 2.91018 0.00618 0.00000 0.02062 0.02062 2.93080 R9 2.02201 0.00998 0.00000 0.02580 0.02580 2.04780 R10 2.02201 0.00998 0.00000 0.02580 0.02580 2.04780 R11 2.91018 -0.00624 0.00000 -0.02080 -0.02080 2.88938 R12 2.02201 0.00274 0.00000 0.00707 0.00707 2.02908 R13 2.56096 -0.04328 0.00000 -0.07813 -0.07813 2.48283 R14 2.02201 0.00246 0.00000 0.00637 0.00637 2.02837 R15 2.02201 0.00214 0.00000 0.00554 0.00554 2.02755 A1 2.09241 -0.00660 0.00000 -0.03779 -0.03779 2.05463 A2 2.09836 0.00204 0.00000 0.01166 0.01166 2.11002 A3 2.09241 0.00457 0.00000 0.02613 0.02613 2.11854 A4 2.09836 -0.00493 0.00000 -0.01661 -0.01661 2.08174 A5 2.09241 0.01582 0.00000 0.06740 0.06740 2.15982 A6 2.09241 -0.01090 0.00000 -0.05079 -0.05079 2.04162 A7 1.91063 -0.00387 0.00000 -0.01251 -0.01279 1.89784 A8 1.91063 -0.00387 0.00000 -0.01251 -0.01279 1.89784 A9 1.91063 0.01321 0.00000 0.06311 0.06291 1.97354 A10 1.91063 0.00093 0.00000 -0.01837 -0.01873 1.89191 A11 1.91063 -0.00320 0.00000 -0.00985 -0.01005 1.90059 A12 1.91063 -0.00320 0.00000 -0.00985 -0.01005 1.90059 A13 1.91063 -0.00316 0.00000 -0.00964 -0.00983 1.90080 A14 1.91063 -0.00316 0.00000 -0.00964 -0.00983 1.90080 A15 1.91063 0.01311 0.00000 0.06265 0.06245 1.97308 A16 1.91063 0.00091 0.00000 -0.01848 -0.01882 1.89181 A17 1.91063 -0.00384 0.00000 -0.01245 -0.01273 1.89791 A18 1.91063 -0.00384 0.00000 -0.01245 -0.01273 1.89791 A19 2.09241 -0.01073 0.00000 -0.05072 -0.05072 2.04169 A20 2.09836 0.01459 0.00000 0.06216 0.06216 2.16052 A21 2.09241 -0.00386 0.00000 -0.01144 -0.01144 2.08098 A22 2.09836 0.00217 0.00000 0.01240 0.01240 2.11075 A23 2.09241 0.00443 0.00000 0.02533 0.02533 2.11774 A24 2.09241 -0.00659 0.00000 -0.03772 -0.03772 2.05469 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.04720 0.00180 0.00000 0.01892 0.01884 -1.02835 D6 1.04720 -0.00180 0.00000 -0.01892 -0.01884 1.02835 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 2.09440 0.00180 0.00000 0.01892 0.01884 2.11324 D9 -2.09440 -0.00180 0.00000 -0.01892 -0.01884 -2.11324 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.04720 -0.00138 0.00000 -0.01722 -0.01722 1.02997 D12 -1.04720 0.00138 0.00000 0.01722 0.01722 -1.02997 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 -0.00277 0.00000 -0.03451 -0.03451 -1.08171 D15 -3.14159 -0.00001 0.00000 -0.00007 -0.00006 3.14153 D16 1.04720 -0.00139 0.00000 -0.01729 -0.01729 1.02991 D17 3.14159 0.00001 0.00000 0.00007 0.00006 -3.14153 D18 1.04720 0.00277 0.00000 0.03451 0.03451 1.08171 D19 -1.04720 0.00139 0.00000 0.01729 0.01729 -1.02991 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 2.09439 0.00180 0.00000 0.01894 0.01886 2.11326 D23 -1.04720 0.00180 0.00000 0.01894 0.01886 -1.02833 D24 -2.09439 -0.00180 0.00000 -0.01894 -0.01886 -2.11326 D25 1.04720 -0.00180 0.00000 -0.01894 -0.01886 1.02833 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.043284 0.000450 NO RMS Force 0.009122 0.000300 NO Maximum Displacement 0.108028 0.001800 NO RMS Displacement 0.033118 0.001200 NO Predicted change in Energy=-7.736426D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.222816 -0.697611 0.000129 2 1 0 -3.726628 -1.649326 0.002049 3 1 0 -5.295802 -0.694136 -0.000857 4 6 0 -3.534956 0.421840 -0.000966 5 1 0 -4.057979 1.359373 -0.002889 6 6 0 -2.006453 0.480009 0.000341 7 1 0 -1.639258 -0.034759 0.880343 8 1 0 -1.637651 -0.037466 -0.877398 9 6 0 -1.453284 1.928915 -0.001385 10 1 0 -1.821930 2.446579 0.876352 11 1 0 -1.820324 2.443872 -0.881385 12 6 0 0.074629 1.986363 -0.000077 13 1 0 0.597374 1.048464 0.001845 14 6 0 0.763763 3.104984 -0.001170 15 1 0 0.269343 4.057698 -0.003090 16 1 0 1.836680 3.099410 -0.000181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073298 0.000000 3 H 1.072992 1.837037 0.000000 4 C 1.313896 2.080018 2.084702 0.000000 5 H 2.063580 3.026894 2.397730 1.073557 0.000000 6 C 2.509792 2.737348 3.492626 1.529610 2.232050 7 H 2.808722 2.781248 3.818587 2.139827 2.928124 8 H 2.808722 2.781248 3.818587 2.139827 2.928124 9 C 3.816929 4.239330 4.652455 2.569948 2.666236 10 H 4.051907 4.600948 4.764596 2.793513 2.637232 11 H 4.051907 4.600948 4.764596 2.793513 2.637232 12 C 5.066730 5.260019 6.002217 3.934061 4.179901 13 H 5.126696 5.096574 6.145420 4.179571 4.665726 14 C 6.271021 6.539656 7.152038 5.067371 5.127998 15 H 6.541596 6.966918 7.317840 5.262335 5.099674 16 H 7.150864 7.314431 8.078570 6.001987 6.146115 6 7 8 9 10 6 C 0.000000 7 H 1.083615 0.000000 8 H 1.083615 1.757744 0.000000 9 C 1.550911 2.160566 2.160566 0.000000 10 H 2.160750 2.488057 3.046322 1.083650 0.000000 11 H 2.160750 3.046322 2.488057 1.083650 1.757739 12 C 2.569047 2.792397 2.792397 1.528994 2.139361 13 H 2.665156 2.635840 2.635840 2.231682 2.927887 14 C 3.816359 4.050872 4.050872 2.509669 2.808799 15 H 4.240179 4.601241 4.601241 2.738461 2.782543 16 H 4.650906 4.762403 4.762403 3.491980 3.818367 11 12 13 14 15 11 H 0.000000 12 C 2.139361 0.000000 13 H 2.927887 1.073741 0.000000 14 C 2.808799 1.313857 2.063243 0.000000 15 H 2.782543 2.080470 3.027065 1.073368 0.000000 16 H 3.818367 2.084153 2.396302 1.072931 1.837082 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C6H6),X(H4)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.650063 2.666226 0.000000 2 1 0 -0.846867 3.378157 0.000000 3 1 0 -2.653617 3.045952 0.000000 4 6 0 -1.407066 1.374996 0.000000 5 1 0 -2.230267 0.685891 0.000000 6 6 0 0.000000 0.775103 0.000000 7 1 0 0.527976 1.125884 -0.878872 8 1 0 0.527976 1.125884 0.878872 9 6 0 -0.000413 -0.775808 0.000000 10 1 0 -0.528311 -1.126822 -0.878870 11 1 0 -0.528311 -1.126822 0.878870 12 6 0 1.406360 -1.374817 0.000000 13 1 0 2.229432 -0.685272 0.000000 14 6 0 1.650843 -2.665727 0.000000 15 1 0 0.848942 -3.379222 0.000000 16 1 0 2.655081 -3.043467 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0258601 1.2634689 1.2096147 Standard basis: 3-21G (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.6271467021 Hartrees. NAtoms= 16 NActive= 16 NUniq= 14 SFac= 1.31D+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= 1.20D-02 NBF= 58 16 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 58 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\Coplanar_Anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.824296 0.000000 0.000000 -0.566159 Ang= -68.97 deg. Initial guess 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=6032048. 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) = -231.684864467 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127251 0.000823026 -0.000001151 2 1 -0.002090625 -0.002637802 0.000002152 3 1 0.000112960 -0.002030540 0.000003231 4 6 0.006173656 0.002129155 0.000002363 5 1 0.000421376 0.002603162 -0.000003624 6 6 -0.003597824 0.005262083 -0.000011394 7 1 0.001788769 -0.001241375 -0.000040831 8 1 0.001788687 -0.001241238 0.000047925 9 6 0.003319185 -0.005231300 0.000011091 10 1 -0.001804004 0.001216761 -0.000061103 11 1 -0.001804110 0.001216939 0.000054057 12 6 -0.005843139 -0.002247227 -0.000001879 13 1 -0.000513504 -0.002514730 0.000003404 14 6 -0.000109014 -0.000755291 0.000001064 15 1 0.002081926 0.002553758 -0.000002031 16 1 -0.000051590 0.002094617 -0.000003273 ------------------------------------------------------------------- Cartesian Forces: Max 0.006173656 RMS 0.002166735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005110339 RMS 0.001886350 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.40D-03 DEPred=-7.74D-03 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 5.0454D-01 6.7609D-01 Trust test= 9.57D-01 RLast= 2.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01239 0.01240 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03947 Eigenvalues --- 0.03949 0.05280 0.05317 0.09247 0.09273 Eigenvalues --- 0.12788 0.12791 0.14761 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16046 0.21024 0.22000 Eigenvalues --- 0.22022 0.24063 0.28039 0.28519 0.29154 Eigenvalues --- 0.36557 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37402 Eigenvalues --- 0.53930 0.60206 RFO step: Lambda=-1.00810905D-03 EMin= 2.36824149D-03 Quartic linear search produced a step of -0.00994. Iteration 1 RMS(Cart)= 0.02005540 RMS(Int)= 0.00016744 Iteration 2 RMS(Cart)= 0.00018405 RMS(Int)= 0.00001760 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001760 ClnCor: largest displacement from symmetrization is 3.18D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02824 0.00137 -0.00006 0.00410 0.00404 2.03228 R2 2.02766 -0.00012 -0.00006 0.00011 0.00005 2.02771 R3 2.48290 0.00424 0.00078 0.00196 0.00273 2.48564 R4 2.02873 0.00207 -0.00007 0.00598 0.00592 2.03465 R5 2.89054 -0.00477 0.00020 -0.01798 -0.01778 2.87276 R6 2.04774 0.00116 -0.00026 0.00500 0.00475 2.05248 R7 2.04774 0.00116 -0.00026 0.00500 0.00475 2.05248 R8 2.93080 -0.00511 -0.00020 -0.01613 -0.01633 2.91447 R9 2.04780 0.00115 -0.00026 0.00496 0.00471 2.05251 R10 2.04780 0.00115 -0.00026 0.00496 0.00471 2.05251 R11 2.88938 -0.00446 0.00021 -0.01699 -0.01679 2.87259 R12 2.02908 0.00195 -0.00007 0.00569 0.00562 2.03469 R13 2.48283 0.00432 0.00078 0.00210 0.00287 2.48570 R14 2.02837 0.00131 -0.00006 0.00394 0.00388 2.03225 R15 2.02755 -0.00006 -0.00006 0.00025 0.00019 2.02774 A1 2.05463 -0.00345 0.00038 -0.02405 -0.02368 2.03095 A2 2.11002 0.00278 -0.00012 0.01799 0.01787 2.12789 A3 2.11854 0.00067 -0.00026 0.00607 0.00581 2.12435 A4 2.08174 0.00076 0.00017 0.00494 0.00511 2.08685 A5 2.15982 0.00180 -0.00067 0.01310 0.01243 2.17225 A6 2.04162 -0.00256 0.00050 -0.01804 -0.01753 2.02409 A7 1.89784 0.00190 0.00013 0.01174 0.01187 1.90971 A8 1.89784 0.00190 0.00013 0.01174 0.01187 1.90971 A9 1.97354 -0.00422 -0.00063 -0.01207 -0.01266 1.96088 A10 1.89191 -0.00149 0.00019 -0.01520 -0.01506 1.87685 A11 1.90059 0.00098 0.00010 0.00167 0.00181 1.90240 A12 1.90059 0.00098 0.00010 0.00167 0.00181 1.90240 A13 1.90080 0.00093 0.00010 0.00140 0.00154 1.90234 A14 1.90080 0.00093 0.00010 0.00140 0.00154 1.90234 A15 1.97308 -0.00413 -0.00062 -0.01168 -0.01226 1.96082 A16 1.89181 -0.00148 0.00019 -0.01527 -0.01512 1.87669 A17 1.89791 0.00189 0.00013 0.01185 0.01197 1.90987 A18 1.89791 0.00189 0.00013 0.01185 0.01197 1.90987 A19 2.04169 -0.00256 0.00050 -0.01809 -0.01759 2.02410 A20 2.16052 0.00172 -0.00062 0.01236 0.01174 2.17226 A21 2.08098 0.00084 0.00011 0.00573 0.00585 2.08682 A22 2.11075 0.00267 -0.00012 0.01737 0.01725 2.12800 A23 2.11774 0.00079 -0.00025 0.00674 0.00649 2.12423 A24 2.05469 -0.00346 0.00037 -0.02411 -0.02374 2.03095 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.02835 -0.00018 -0.00019 0.00249 0.00226 -1.02609 D6 1.02835 0.00018 0.00019 -0.00249 -0.00226 1.02609 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 2.11324 -0.00018 -0.00019 0.00249 0.00226 2.11550 D9 -2.11324 0.00018 0.00019 -0.00249 -0.00226 -2.11550 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.02997 -0.00035 0.00017 -0.00837 -0.00820 1.02177 D12 -1.02997 0.00035 -0.00017 0.00837 0.00820 -1.02177 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.08171 -0.00069 0.00034 -0.01654 -0.01620 -1.09791 D15 3.14153 0.00002 0.00000 0.00020 0.00020 -3.14146 D16 1.02991 -0.00034 0.00017 -0.00817 -0.00800 1.02191 D17 -3.14153 -0.00002 0.00000 -0.00020 -0.00020 3.14146 D18 1.08171 0.00069 -0.00034 0.01654 0.01620 1.09791 D19 -1.02991 0.00034 -0.00017 0.00817 0.00800 -1.02191 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 2.11326 -0.00018 -0.00019 0.00247 0.00225 2.11551 D23 -1.02833 -0.00018 -0.00019 0.00247 0.00225 -1.02609 D24 -2.11326 0.00018 0.00019 -0.00247 -0.00225 -2.11551 D25 1.02833 0.00018 0.00019 -0.00247 -0.00225 1.02609 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005110 0.000450 NO RMS Force 0.001886 0.000300 NO Maximum Displacement 0.066446 0.001800 NO RMS Displacement 0.020076 0.001200 NO Predicted change in Energy=-5.070386D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.215552 -0.691773 0.000127 2 1 0 -3.746659 -1.659606 0.002046 3 1 0 -5.288527 -0.682120 -0.000869 4 6 0 -3.514018 0.420870 -0.000946 5 1 0 -4.022817 1.369752 -0.002872 6 6 0 -1.994969 0.479991 0.000352 7 1 0 -1.614308 -0.034997 0.877596 8 1 0 -1.612706 -0.037696 -0.874605 9 6 0 -1.464410 1.928127 -0.001394 10 1 0 -1.846817 2.445807 0.873520 11 1 0 -1.845215 2.443109 -0.878596 12 6 0 0.054553 1.987153 -0.000097 13 1 0 0.563318 1.038223 0.001830 14 6 0 0.756186 3.099774 -0.001169 15 1 0 0.287476 4.067678 -0.003088 16 1 0 1.829174 3.089916 -0.000173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075437 0.000000 3 H 1.073018 1.825608 0.000000 4 C 1.315343 2.093445 2.089370 0.000000 5 H 2.070518 3.041924 2.410851 1.076689 0.000000 6 C 2.510781 2.765193 3.492567 1.520199 2.214464 7 H 2.822725 2.820082 3.832799 2.142089 2.923946 8 H 2.822725 2.820082 3.832799 2.142089 2.923946 9 C 3.799035 4.252117 4.630038 2.544153 2.618631 10 H 4.027175 4.606874 4.732214 2.764891 2.580879 11 H 4.027175 4.606874 4.732214 2.764891 2.580879 12 C 5.040877 5.267643 5.972731 3.897171 4.123850 13 H 5.082371 5.084701 6.099481 4.123809 4.598105 14 C 6.252521 6.551895 7.130307 5.040949 5.082504 15 H 6.552072 7.005430 7.324779 5.267881 5.085020 16 H 7.130209 7.324471 8.055427 5.972730 6.099571 6 7 8 9 10 6 C 0.000000 7 H 1.086128 0.000000 8 H 1.086128 1.752203 0.000000 9 C 1.542270 2.156143 2.156143 0.000000 10 H 2.156109 2.491680 3.046069 1.086141 0.000000 11 H 2.156109 3.046069 2.491680 1.086141 1.752119 12 C 2.544028 2.764875 2.764875 1.520110 2.142143 13 H 2.618484 2.580857 2.580857 2.214412 2.924019 14 C 3.798964 4.027190 4.027190 2.510738 2.822832 15 H 4.252184 4.606987 4.606987 2.765282 2.820304 16 H 4.629879 4.732138 4.732138 3.492485 3.832900 11 12 13 14 15 11 H 0.000000 12 C 2.142143 0.000000 13 H 2.924019 1.076714 0.000000 14 C 2.822832 1.315377 2.070556 0.000000 15 H 2.820304 2.093525 3.041991 1.075421 0.000000 16 H 3.832900 2.089346 2.410776 1.073033 1.825611 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C6H6),X(H4)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.681948 2.635247 0.000000 2 1 0 -0.908726 3.382704 0.000000 3 1 0 -2.692756 2.995299 0.000000 4 6 0 -1.405996 1.349177 0.000000 5 1 0 -2.210169 0.633242 0.000000 6 6 0 0.000000 0.771094 0.000000 7 1 0 0.535807 1.124689 -0.876101 8 1 0 0.535807 1.124689 0.876101 9 6 0 -0.000002 -0.771176 0.000000 10 1 0 -0.535942 -1.124716 -0.876060 11 1 0 -0.535942 -1.124716 0.876060 12 6 0 1.405947 -1.349141 0.000000 13 1 0 2.210104 -0.633149 0.000000 14 6 0 1.681999 -2.635225 0.000000 15 1 0 0.908925 -3.382811 0.000000 16 1 0 2.692889 -2.995089 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0886496 1.2745137 1.2198287 Standard basis: 3-21G (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1429515145 Hartrees. NAtoms= 16 NActive= 16 NUniq= 14 SFac= 1.31D+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= 1.21D-02 NBF= 58 16 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 58 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\Coplanar_Anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000000 0.000000 -0.006359 Ang= -0.73 deg. Initial guess 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=6032048. 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) = -231.685385901 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000466717 -0.000386943 0.000000169 2 1 -0.000257342 0.000099712 -0.000000389 3 1 -0.000174405 -0.000187337 0.000000129 4 6 0.001017043 0.000669940 -0.000000102 5 1 -0.000258860 -0.000373816 0.000000339 6 6 -0.000578807 0.000140730 -0.000000746 7 1 0.000196061 -0.000042456 -0.000401659 8 1 0.000195326 -0.000041218 0.000402145 9 6 0.000499080 -0.000152600 0.000000691 10 1 -0.000173703 0.000036900 -0.000398287 11 1 -0.000174430 0.000038126 0.000397853 12 6 -0.000963731 -0.000621269 0.000000076 13 1 0.000249931 0.000392278 -0.000000376 14 6 0.000479481 0.000328954 -0.000000068 15 1 0.000245644 -0.000096378 0.000000373 16 1 0.000165428 0.000195377 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017043 RMS 0.000341999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000880630 RMS 0.000250855 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.21D-04 DEPred=-5.07D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.76D-02 DXNew= 8.4853D-01 2.3292D-01 Trust test= 1.03D+00 RLast= 7.76D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01254 0.01254 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03982 Eigenvalues --- 0.03982 0.05013 0.05324 0.09140 0.09147 Eigenvalues --- 0.12734 0.12735 0.14430 0.16000 0.16000 Eigenvalues --- 0.16000 0.16035 0.16417 0.20378 0.21971 Eigenvalues --- 0.22000 0.24190 0.28379 0.28519 0.30249 Eigenvalues --- 0.37034 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37272 0.37593 Eigenvalues --- 0.53930 0.59525 RFO step: Lambda=-2.16836360D-05 EMin= 2.36824149D-03 Quartic linear search produced a step of 0.02826. Iteration 1 RMS(Cart)= 0.00303416 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000064 ClnCor: largest displacement from symmetrization is 2.78D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03228 -0.00020 0.00011 -0.00057 -0.00046 2.03182 R2 2.02771 0.00017 0.00000 0.00049 0.00049 2.02820 R3 2.48564 0.00088 0.00008 0.00150 0.00158 2.48721 R4 2.03465 -0.00021 0.00017 -0.00060 -0.00043 2.03421 R5 2.87276 0.00015 -0.00050 0.00062 0.00011 2.87287 R6 2.05248 -0.00024 0.00013 -0.00063 -0.00050 2.05199 R7 2.05248 -0.00024 0.00013 -0.00063 -0.00050 2.05199 R8 2.91447 0.00023 -0.00046 0.00098 0.00051 2.91498 R9 2.05251 -0.00024 0.00013 -0.00065 -0.00052 2.05199 R10 2.05251 -0.00024 0.00013 -0.00065 -0.00052 2.05199 R11 2.87259 0.00018 -0.00047 0.00074 0.00027 2.87286 R12 2.03469 -0.00023 0.00016 -0.00065 -0.00049 2.03420 R13 2.48570 0.00084 0.00008 0.00142 0.00150 2.48720 R14 2.03225 -0.00019 0.00011 -0.00055 -0.00044 2.03181 R15 2.02774 0.00016 0.00001 0.00046 0.00047 2.02821 A1 2.03095 -0.00026 -0.00067 -0.00154 -0.00221 2.02873 A2 2.12789 0.00013 0.00051 0.00071 0.00122 2.12910 A3 2.12435 0.00013 0.00016 0.00083 0.00100 2.12535 A4 2.08685 -0.00069 0.00014 -0.00404 -0.00390 2.08295 A5 2.17225 0.00056 0.00035 0.00269 0.00304 2.17529 A6 2.02409 0.00013 -0.00050 0.00135 0.00085 2.02494 A7 1.90971 0.00009 0.00034 0.00147 0.00180 1.91151 A8 1.90971 0.00009 0.00034 0.00147 0.00180 1.91151 A9 1.96088 0.00008 -0.00036 0.00150 0.00114 1.96203 A10 1.87685 -0.00020 -0.00043 -0.00390 -0.00433 1.87252 A11 1.90240 -0.00005 0.00005 -0.00040 -0.00035 1.90205 A12 1.90240 -0.00005 0.00005 -0.00040 -0.00035 1.90205 A13 1.90234 -0.00005 0.00004 -0.00034 -0.00030 1.90204 A14 1.90234 -0.00005 0.00004 -0.00034 -0.00030 1.90204 A15 1.96082 0.00011 -0.00035 0.00158 0.00123 1.96205 A16 1.87669 -0.00018 -0.00043 -0.00376 -0.00419 1.87250 A17 1.90987 0.00008 0.00034 0.00130 0.00164 1.91151 A18 1.90987 0.00008 0.00034 0.00130 0.00164 1.91151 A19 2.02410 0.00013 -0.00050 0.00134 0.00084 2.02494 A20 2.17226 0.00057 0.00033 0.00272 0.00305 2.17531 A21 2.08682 -0.00070 0.00017 -0.00406 -0.00389 2.08293 A22 2.12800 0.00011 0.00049 0.00060 0.00109 2.12909 A23 2.12423 0.00014 0.00018 0.00094 0.00112 2.12535 A24 2.03095 -0.00025 -0.00067 -0.00154 -0.00221 2.02874 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.02609 0.00006 0.00006 0.00151 0.00157 -1.02452 D6 1.02609 -0.00006 -0.00006 -0.00151 -0.00157 1.02452 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 2.11550 0.00006 0.00006 0.00151 0.00157 2.11708 D9 -2.11550 -0.00006 -0.00006 -0.00151 -0.00157 -2.11708 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.02177 -0.00014 -0.00023 -0.00244 -0.00267 1.01910 D12 -1.02177 0.00014 0.00023 0.00244 0.00267 -1.01910 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09791 -0.00028 -0.00046 -0.00500 -0.00546 -1.10338 D15 -3.14146 -0.00001 0.00001 -0.00012 -0.00011 -3.14158 D16 1.02191 -0.00014 -0.00023 -0.00256 -0.00279 1.01912 D17 3.14146 0.00001 -0.00001 0.00012 0.00011 3.14158 D18 1.09791 0.00028 0.00046 0.00500 0.00546 1.10338 D19 -1.02191 0.00014 0.00023 0.00256 0.00279 -1.01912 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 2.11551 0.00007 0.00006 0.00152 0.00158 2.11708 D23 -1.02609 0.00007 0.00006 0.00152 0.00158 -1.02451 D24 -2.11551 -0.00007 -0.00006 -0.00152 -0.00158 -2.11708 D25 1.02609 -0.00007 -0.00006 -0.00152 -0.00158 1.02451 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000881 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.010848 0.001800 NO RMS Displacement 0.003034 0.001200 NO Predicted change in Energy=-1.128351D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.218166 -0.693058 0.000126 2 1 0 -3.752399 -1.662130 0.002045 3 1 0 -5.291390 -0.682429 -0.000871 4 6 0 -3.514068 0.418952 -0.000943 5 1 0 -4.024647 1.366618 -0.002869 6 6 0 -1.995028 0.479805 0.000352 7 1 0 -1.611986 -0.035589 0.875995 8 1 0 -1.610387 -0.038283 -0.872998 9 6 0 -1.464367 1.928193 -0.001394 10 1 0 -1.849028 2.446280 0.871952 11 1 0 -1.847429 2.443586 -0.877033 12 6 0 0.054663 1.989087 -0.000100 13 1 0 0.565266 1.041442 0.001827 14 6 0 0.758745 3.101098 -0.001169 15 1 0 0.292956 4.070152 -0.003087 16 1 0 1.831973 3.090484 -0.000171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075194 0.000000 3 H 1.073278 1.824367 0.000000 4 C 1.316177 2.094687 2.090913 0.000000 5 H 2.068749 3.040963 2.408991 1.076460 0.000000 6 C 2.513553 2.770603 3.495253 1.520258 2.214904 7 H 2.826939 2.826799 3.837357 2.143255 2.925666 8 H 2.826939 2.826799 3.837357 2.143255 2.925666 9 C 3.801891 4.257409 4.632652 2.545404 2.621145 10 H 4.028441 4.610704 4.732917 2.764844 2.581531 11 H 4.028441 4.610704 4.732917 2.764844 2.581531 12 C 5.044896 5.274952 5.976394 3.898867 4.126530 13 H 5.088193 5.094265 6.105093 4.126556 4.601419 14 C 6.258216 6.560394 7.135770 5.044882 5.088149 15 H 6.560367 7.015981 7.332937 5.274912 5.094193 16 H 7.135781 7.332977 8.060842 5.976390 6.105057 6 7 8 9 10 6 C 0.000000 7 H 1.085865 0.000000 8 H 1.085865 1.748995 0.000000 9 C 1.542542 2.155932 2.155932 0.000000 10 H 2.155928 2.493167 3.045464 1.085869 0.000000 11 H 2.155928 3.045464 2.493167 1.085869 1.748988 12 C 2.545421 2.764882 2.764882 1.520251 2.143254 13 H 2.621172 2.581587 2.581587 2.214892 2.925662 14 C 3.801900 4.028472 4.028472 2.513549 2.826943 15 H 4.257403 4.610716 4.610716 2.770591 2.826791 16 H 4.632665 4.732954 4.732954 3.495250 3.837364 11 12 13 14 15 11 H 0.000000 12 C 2.143254 0.000000 13 H 2.925662 1.076452 0.000000 14 C 2.826943 1.316169 2.068725 0.000000 15 H 2.826791 2.094666 3.040931 1.075188 0.000000 16 H 3.837364 2.090910 2.408967 1.073281 1.824371 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C6H6),X(H4)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.683912 2.637378 0.000000 2 1 0 -0.913185 3.387059 0.000000 3 1 0 -2.695282 2.996619 0.000000 4 6 0 -1.405359 1.351015 0.000000 5 1 0 -2.210799 0.636849 0.000000 6 6 0 0.000022 0.771281 0.000000 7 1 0 0.538208 1.124427 -0.874498 8 1 0 0.538208 1.124427 0.874498 9 6 0 0.000000 -0.771260 0.000000 10 1 0 -0.538205 -1.124398 -0.874494 11 1 0 -0.538205 -1.124398 0.874494 12 6 0 1.405358 -1.351028 0.000000 13 1 0 2.210812 -0.636891 0.000000 14 6 0 1.683895 -2.637386 0.000000 15 1 0 0.913153 -3.387044 0.000000 16 1 0 2.695264 -2.996643 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1212341 1.2723708 1.2179085 Standard basis: 3-21G (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0498957669 Hartrees. NAtoms= 16 NActive= 16 NUniq= 14 SFac= 1.31D+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= 1.21D-02 NBF= 58 16 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 58 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\Coplanar_Anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000045 Ang= 0.01 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=6032048. 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) = -231.685395380 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203554 0.000138126 -0.000000027 2 1 0.000016681 0.000001927 0.000000012 3 1 0.000033342 0.000094722 -0.000000115 4 6 0.000148297 -0.000091486 0.000000276 5 1 -0.000064625 -0.000013395 -0.000000038 6 6 -0.000082671 -0.000181944 0.000000205 7 1 -0.000047543 -0.000005570 0.000043775 8 1 -0.000047463 -0.000005705 -0.000043844 9 6 0.000076636 0.000187743 -0.000000219 10 1 0.000049338 0.000004330 0.000043090 11 1 0.000049417 0.000004197 -0.000043013 12 6 -0.000150557 0.000082068 -0.000000264 13 1 0.000066150 0.000006920 0.000000050 14 6 -0.000197867 -0.000131020 0.000000021 15 1 -0.000016642 0.000003397 -0.000000020 16 1 -0.000036047 -0.000094310 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203554 RMS 0.000079624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342179 RMS 0.000093555 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.48D-06 DEPred=-1.13D-05 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-02 DXNew= 8.4853D-01 4.5809D-02 Trust test= 8.40D-01 RLast= 1.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01251 0.01251 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03965 Eigenvalues --- 0.03965 0.05232 0.05321 0.09160 0.09241 Eigenvalues --- 0.12747 0.12747 0.13943 0.15566 0.16000 Eigenvalues --- 0.16000 0.16001 0.16302 0.19859 0.21962 Eigenvalues --- 0.22001 0.24341 0.28516 0.28826 0.32463 Eigenvalues --- 0.36996 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37298 0.38300 Eigenvalues --- 0.53932 0.63550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.78788760D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86386 0.13614 Iteration 1 RMS(Cart)= 0.00067641 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 1.73D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03182 0.00001 0.00006 -0.00008 -0.00002 2.03181 R2 2.02820 -0.00003 -0.00007 0.00002 -0.00005 2.02815 R3 2.48721 -0.00033 -0.00021 -0.00026 -0.00047 2.48674 R4 2.03421 0.00002 0.00006 -0.00005 0.00001 2.03423 R5 2.87287 -0.00034 -0.00002 -0.00100 -0.00102 2.87185 R6 2.05199 0.00002 0.00007 -0.00005 0.00002 2.05201 R7 2.05199 0.00002 0.00007 -0.00005 0.00002 2.05201 R8 2.91498 0.00000 -0.00007 0.00014 0.00007 2.91505 R9 2.05199 0.00002 0.00007 -0.00005 0.00002 2.05201 R10 2.05199 0.00002 0.00007 -0.00005 0.00002 2.05201 R11 2.87286 -0.00034 -0.00004 -0.00097 -0.00100 2.87185 R12 2.03420 0.00003 0.00007 -0.00004 0.00003 2.03423 R13 2.48720 -0.00032 -0.00020 -0.00025 -0.00046 2.48674 R14 2.03181 0.00001 0.00006 -0.00006 0.00000 2.03181 R15 2.02821 -0.00004 -0.00006 0.00001 -0.00005 2.02815 A1 2.02873 0.00008 0.00030 0.00000 0.00030 2.02904 A2 2.12910 0.00004 -0.00017 0.00045 0.00028 2.12938 A3 2.12535 -0.00012 -0.00014 -0.00045 -0.00059 2.12476 A4 2.08295 -0.00002 0.00053 -0.00095 -0.00041 2.08254 A5 2.17529 -0.00008 -0.00041 0.00026 -0.00016 2.17513 A6 2.02494 0.00011 -0.00012 0.00069 0.00057 2.02551 A7 1.91151 0.00001 -0.00025 0.00012 -0.00013 1.91138 A8 1.91151 0.00001 -0.00025 0.00012 -0.00013 1.91138 A9 1.96203 -0.00013 -0.00016 -0.00040 -0.00055 1.96148 A10 1.87252 0.00001 0.00059 -0.00030 0.00029 1.87281 A11 1.90205 0.00006 0.00005 0.00023 0.00028 1.90233 A12 1.90205 0.00006 0.00005 0.00023 0.00028 1.90233 A13 1.90204 0.00006 0.00004 0.00025 0.00029 1.90233 A14 1.90204 0.00006 0.00004 0.00025 0.00029 1.90233 A15 1.96205 -0.00013 -0.00017 -0.00040 -0.00057 1.96149 A16 1.87250 0.00001 0.00057 -0.00026 0.00031 1.87281 A17 1.91151 0.00001 -0.00022 0.00008 -0.00014 1.91137 A18 1.91151 0.00001 -0.00022 0.00008 -0.00014 1.91137 A19 2.02494 0.00011 -0.00011 0.00068 0.00057 2.02551 A20 2.17531 -0.00009 -0.00041 0.00025 -0.00017 2.17514 A21 2.08293 -0.00002 0.00053 -0.00093 -0.00040 2.08254 A22 2.12909 0.00005 -0.00015 0.00044 0.00029 2.12938 A23 2.12535 -0.00012 -0.00015 -0.00043 -0.00059 2.12477 A24 2.02874 0.00007 0.00030 -0.00001 0.00029 2.02904 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.02452 -0.00001 -0.00021 0.00011 -0.00010 -1.02462 D6 1.02452 0.00001 0.00021 -0.00011 0.00010 1.02462 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 2.11708 -0.00001 -0.00021 0.00011 -0.00010 2.11697 D9 -2.11708 0.00001 0.00021 -0.00011 0.00010 -2.11697 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.01910 0.00004 0.00036 -0.00001 0.00035 1.01945 D12 -1.01910 -0.00004 -0.00036 0.00001 -0.00035 -1.01945 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.10338 0.00007 0.00074 -0.00006 0.00068 -1.10270 D15 -3.14158 0.00000 0.00002 -0.00003 -0.00002 3.14159 D16 1.01912 0.00004 0.00038 -0.00005 0.00033 1.01945 D17 3.14158 0.00000 -0.00002 0.00003 0.00002 -3.14159 D18 1.10338 -0.00007 -0.00074 0.00006 -0.00068 1.10270 D19 -1.01912 -0.00004 -0.00038 0.00005 -0.00033 -1.01945 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 2.11708 -0.00001 -0.00022 0.00011 -0.00011 2.11698 D23 -1.02451 -0.00001 -0.00022 0.00011 -0.00011 -1.02462 D24 -2.11708 0.00001 0.00022 -0.00011 0.00011 -2.11698 D25 1.02451 0.00001 0.00022 -0.00011 0.00011 1.02462 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.002054 0.001800 NO RMS Displacement 0.000676 0.001200 YES Predicted change in Energy=-8.673557D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.217280 -0.692637 0.000126 2 1 0 -3.751814 -1.661844 0.002045 3 1 0 -5.290473 -0.681353 -0.000872 4 6 0 -3.513286 0.419144 -0.000943 5 1 0 -4.024237 1.366618 -0.002869 6 6 0 -1.994774 0.479698 0.000352 7 1 0 -1.611956 -0.035713 0.876097 8 1 0 -1.610358 -0.038408 -0.873100 9 6 0 -1.464634 1.928316 -0.001395 10 1 0 -1.849048 2.446421 0.872059 11 1 0 -1.847449 2.443726 -0.877141 12 6 0 0.053877 1.988885 -0.000100 13 1 0 0.564835 1.041416 0.001826 14 6 0 0.757863 3.100670 -0.001169 15 1 0 0.292386 4.069873 -0.003087 16 1 0 1.831055 3.089397 -0.000171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075185 0.000000 3 H 1.073253 1.824511 0.000000 4 C 1.315928 2.094616 2.090331 0.000000 5 H 2.068285 3.040694 2.407808 1.076467 0.000000 6 C 2.512748 2.770090 3.494234 1.519719 2.214805 7 H 2.826054 2.826175 3.836327 2.142696 2.925442 8 H 2.826054 2.826175 3.836327 2.142696 2.925442 9 C 3.800849 4.256813 4.631135 2.544519 2.620511 10 H 4.027713 4.610345 4.731636 2.764357 2.581263 11 H 4.027713 4.610345 4.731636 2.764357 2.581263 12 C 5.043148 5.273625 5.974299 3.897273 4.125317 13 H 5.086803 5.093239 6.103488 4.125325 4.600583 14 C 6.256295 6.558868 7.133447 5.043144 5.086789 15 H 6.558856 7.014853 7.330925 5.273610 5.093214 16 H 7.133452 7.330944 8.058208 5.974298 6.103477 6 7 8 9 10 6 C 0.000000 7 H 1.085876 0.000000 8 H 1.085876 1.749200 0.000000 9 C 1.542577 2.156178 2.156178 0.000000 10 H 2.156179 2.493435 3.045804 1.085877 0.000000 11 H 2.156179 3.045804 2.493435 1.085877 1.749203 12 C 2.544527 2.764366 2.764366 1.519719 2.142691 13 H 2.620521 2.581275 2.581275 2.214801 2.925436 14 C 3.800856 4.027722 4.027722 2.512749 2.826050 15 H 4.256814 4.610349 4.610349 2.770088 2.826167 16 H 4.631144 4.731648 4.731648 3.494235 3.836322 11 12 13 14 15 11 H 0.000000 12 C 2.142691 0.000000 13 H 2.925436 1.076466 0.000000 14 C 2.826050 1.315927 2.068284 0.000000 15 H 2.826167 2.094614 3.040691 1.075186 0.000000 16 H 3.836322 2.090332 2.407809 1.073252 1.824512 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C6H6),X(H4)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.684219 2.636041 0.000000 2 1 0 -0.914012 3.386244 0.000000 3 1 0 -2.695921 2.994274 0.000000 4 6 0 -1.405199 1.350034 0.000000 5 1 0 -2.210653 0.635873 0.000000 6 6 0 0.000008 0.771294 0.000000 7 1 0 0.537856 1.124736 -0.874600 8 1 0 0.537856 1.124736 0.874600 9 6 0 0.000000 -0.771284 0.000000 10 1 0 -0.537847 -1.124727 -0.874602 11 1 0 -0.537847 -1.124727 0.874602 12 6 0 1.405201 -1.350038 0.000000 13 1 0 2.210659 -0.635884 0.000000 14 6 0 1.684211 -2.636047 0.000000 15 1 0 0.913994 -3.386241 0.000000 16 1 0 2.695908 -2.994290 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1190188 1.2731754 1.2186427 Standard basis: 3-21G (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0926656962 Hartrees. NAtoms= 16 NActive= 16 NUniq= 14 SFac= 1.31D+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= 1.21D-02 NBF= 58 16 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 58 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\Coplanar_Anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000166 Ang= -0.02 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=6032048. 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) = -231.685396190 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048660 -0.000078913 0.000000077 2 1 0.000010635 -0.000001580 0.000000012 3 1 0.000003134 0.000017556 -0.000000024 4 6 0.000036403 0.000034455 -0.000000020 5 1 -0.000009044 0.000010839 -0.000000025 6 6 -0.000053933 -0.000016889 -0.000000023 7 1 0.000002086 0.000021791 0.000019958 8 1 0.000002123 0.000021730 -0.000020021 9 6 0.000054627 0.000019131 0.000000020 10 1 -0.000002694 -0.000021965 0.000019319 11 1 -0.000002658 -0.000022024 -0.000019256 12 6 -0.000036067 -0.000035969 0.000000022 13 1 0.000009809 -0.000011863 0.000000027 14 6 0.000046871 0.000080013 -0.000000080 15 1 -0.000010074 0.000001445 -0.000000011 16 1 -0.000002558 -0.000017759 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080013 RMS 0.000026466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072135 RMS 0.000018277 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.09D-07 DEPred=-8.67D-07 R= 9.33D-01 Trust test= 9.33D-01 RLast= 2.69D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01250 0.01250 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03969 Eigenvalues --- 0.03969 0.05234 0.05320 0.09156 0.09339 Eigenvalues --- 0.12744 0.12744 0.14124 0.14530 0.16000 Eigenvalues --- 0.16000 0.16000 0.16233 0.20055 0.21962 Eigenvalues --- 0.22001 0.24537 0.28372 0.28525 0.34431 Eigenvalues --- 0.36902 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37286 0.38039 Eigenvalues --- 0.53932 0.68096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.97585624D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90776 0.07688 0.01535 Iteration 1 RMS(Cart)= 0.00011782 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.86D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03181 0.00001 0.00001 0.00000 0.00001 2.03182 R2 2.02815 0.00000 0.00000 -0.00001 -0.00001 2.02814 R3 2.48674 0.00007 0.00002 0.00009 0.00011 2.48685 R4 2.03423 0.00001 0.00001 0.00003 0.00003 2.03426 R5 2.87185 0.00001 0.00009 -0.00010 -0.00001 2.87184 R6 2.05201 0.00001 0.00001 0.00001 0.00001 2.05202 R7 2.05201 0.00001 0.00001 0.00001 0.00001 2.05202 R8 2.91505 0.00001 -0.00001 0.00005 0.00004 2.91509 R9 2.05201 0.00001 0.00001 0.00001 0.00001 2.05202 R10 2.05201 0.00001 0.00001 0.00001 0.00001 2.05202 R11 2.87185 0.00001 0.00009 -0.00010 -0.00001 2.87184 R12 2.03423 0.00002 0.00001 0.00003 0.00004 2.03426 R13 2.48674 0.00007 0.00002 0.00009 0.00011 2.48685 R14 2.03181 0.00001 0.00001 0.00001 0.00001 2.03182 R15 2.02815 0.00000 0.00000 -0.00001 -0.00001 2.02814 A1 2.02904 0.00002 0.00001 0.00013 0.00014 2.02918 A2 2.12938 0.00000 -0.00004 0.00004 0.00000 2.12938 A3 2.12476 -0.00002 0.00004 -0.00018 -0.00014 2.12463 A4 2.08254 0.00000 0.00010 -0.00012 -0.00002 2.08251 A5 2.17513 0.00000 -0.00003 0.00001 -0.00002 2.17511 A6 2.02551 0.00000 -0.00007 0.00011 0.00005 2.02556 A7 1.91138 -0.00001 -0.00002 0.00000 -0.00001 1.91137 A8 1.91138 -0.00001 -0.00002 0.00000 -0.00001 1.91137 A9 1.96148 0.00005 0.00003 0.00011 0.00014 1.96162 A10 1.87281 0.00002 0.00004 0.00019 0.00023 1.87304 A11 1.90233 -0.00003 -0.00002 -0.00015 -0.00017 1.90215 A12 1.90233 -0.00003 -0.00002 -0.00015 -0.00017 1.90215 A13 1.90233 -0.00003 -0.00002 -0.00015 -0.00018 1.90215 A14 1.90233 -0.00003 -0.00002 -0.00015 -0.00018 1.90215 A15 1.96149 0.00005 0.00003 0.00010 0.00013 1.96162 A16 1.87281 0.00002 0.00004 0.00020 0.00023 1.87304 A17 1.91137 -0.00001 -0.00001 0.00001 -0.00001 1.91137 A18 1.91137 -0.00001 -0.00001 0.00001 -0.00001 1.91137 A19 2.02551 0.00000 -0.00007 0.00011 0.00005 2.02556 A20 2.17514 0.00000 -0.00003 0.00001 -0.00003 2.17511 A21 2.08254 0.00000 0.00010 -0.00012 -0.00002 2.08251 A22 2.12938 0.00000 -0.00004 0.00005 0.00000 2.12938 A23 2.12477 -0.00002 0.00004 -0.00018 -0.00014 2.12463 A24 2.02904 0.00002 0.00001 0.00013 0.00014 2.02918 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.02462 -0.00001 -0.00001 -0.00012 -0.00013 -1.02475 D6 1.02462 0.00001 0.00001 0.00012 0.00013 1.02475 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 2.11697 -0.00001 -0.00001 -0.00012 -0.00013 2.11684 D9 -2.11697 0.00001 0.00001 0.00012 0.00013 -2.11684 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.01945 0.00000 0.00001 0.00003 0.00004 1.01949 D12 -1.01945 0.00000 -0.00001 -0.00003 -0.00004 -1.01949 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.10270 0.00000 0.00002 0.00006 0.00008 -1.10261 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.01945 0.00000 0.00001 0.00003 0.00004 1.01949 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.10270 0.00000 -0.00002 -0.00006 -0.00008 1.10261 D19 -1.01945 0.00000 -0.00001 -0.00003 -0.00004 -1.01949 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 2.11698 -0.00001 -0.00001 -0.00012 -0.00014 2.11684 D23 -1.02462 -0.00001 -0.00001 -0.00012 -0.00014 -1.02475 D24 -2.11698 0.00001 0.00001 0.00012 0.00014 -2.11684 D25 1.02462 0.00001 0.00001 0.00012 0.00014 1.02475 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000306 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-4.079942D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0752 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3159 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0765 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5197 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0859 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0859 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5426 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0859 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0859 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5197 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0765 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3159 -DE/DX = 0.0001 ! ! R14 R(14,15) 1.0752 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2553 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.0047 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.74 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.3205 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.626 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.0535 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.514 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.514 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.3842 -DE/DX = 0.0001 ! ! A10 A(7,6,8) 107.3041 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.9954 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.9954 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.9954 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.9954 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.3848 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.3043 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5136 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.5136 -DE/DX = 0.0 ! ! A19 A(9,12,13) 116.0533 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.6262 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.3205 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.0044 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7402 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2554 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -58.7063 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 58.7063 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 180.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 121.2937 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -121.2937 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 0.0 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.4101 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.4101 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -63.1798 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -180.0001 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.41 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 180.0001 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 63.1798 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.41 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 0.0 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 180.0 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 121.2938 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -58.7062 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -121.2938 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 58.7062 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.0 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 180.0 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 180.0 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.217280 -0.692637 0.000126 2 1 0 -3.751814 -1.661844 0.002045 3 1 0 -5.290473 -0.681353 -0.000872 4 6 0 -3.513286 0.419144 -0.000943 5 1 0 -4.024237 1.366618 -0.002869 6 6 0 -1.994774 0.479698 0.000352 7 1 0 -1.611956 -0.035713 0.876097 8 1 0 -1.610358 -0.038408 -0.873100 9 6 0 -1.464634 1.928316 -0.001395 10 1 0 -1.849048 2.446421 0.872059 11 1 0 -1.847449 2.443726 -0.877141 12 6 0 0.053877 1.988885 -0.000100 13 1 0 0.564835 1.041416 0.001826 14 6 0 0.757863 3.100670 -0.001169 15 1 0 0.292386 4.069873 -0.003087 16 1 0 1.831055 3.089397 -0.000171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075185 0.000000 3 H 1.073253 1.824511 0.000000 4 C 1.315928 2.094616 2.090331 0.000000 5 H 2.068285 3.040694 2.407808 1.076467 0.000000 6 C 2.512748 2.770090 3.494234 1.519719 2.214805 7 H 2.826054 2.826175 3.836327 2.142696 2.925442 8 H 2.826054 2.826175 3.836327 2.142696 2.925442 9 C 3.800849 4.256813 4.631135 2.544519 2.620511 10 H 4.027713 4.610345 4.731636 2.764357 2.581263 11 H 4.027713 4.610345 4.731636 2.764357 2.581263 12 C 5.043148 5.273625 5.974299 3.897273 4.125317 13 H 5.086803 5.093239 6.103488 4.125325 4.600583 14 C 6.256295 6.558868 7.133447 5.043144 5.086789 15 H 6.558856 7.014853 7.330925 5.273610 5.093214 16 H 7.133452 7.330944 8.058208 5.974298 6.103477 6 7 8 9 10 6 C 0.000000 7 H 1.085876 0.000000 8 H 1.085876 1.749200 0.000000 9 C 1.542577 2.156178 2.156178 0.000000 10 H 2.156179 2.493435 3.045804 1.085877 0.000000 11 H 2.156179 3.045804 2.493435 1.085877 1.749203 12 C 2.544527 2.764366 2.764366 1.519719 2.142691 13 H 2.620521 2.581275 2.581275 2.214801 2.925436 14 C 3.800856 4.027722 4.027722 2.512749 2.826050 15 H 4.256814 4.610349 4.610349 2.770088 2.826167 16 H 4.631144 4.731648 4.731648 3.494235 3.836322 11 12 13 14 15 11 H 0.000000 12 C 2.142691 0.000000 13 H 2.925436 1.076466 0.000000 14 C 2.826050 1.315927 2.068284 0.000000 15 H 2.826167 2.094614 3.040691 1.075186 0.000000 16 H 3.836322 2.090332 2.407809 1.073252 1.824512 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C6H6),X(H4)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.684219 2.636041 0.000000 2 1 0 -0.914012 3.386244 0.000000 3 1 0 -2.695921 2.994274 0.000000 4 6 0 -1.405199 1.350034 0.000000 5 1 0 -2.210653 0.635873 0.000000 6 6 0 0.000008 0.771294 0.000000 7 1 0 0.537856 1.124736 -0.874600 8 1 0 0.537856 1.124736 0.874600 9 6 0 0.000000 -0.771284 0.000000 10 1 0 -0.537847 -1.124727 -0.874602 11 1 0 -0.537847 -1.124727 0.874602 12 6 0 1.405201 -1.350038 0.000000 13 1 0 2.210659 -0.635884 0.000000 14 6 0 1.684211 -2.636047 0.000000 15 1 0 0.913994 -3.386241 0.000000 16 1 0 2.695908 -2.994290 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1190188 1.2731754 1.2186427 ********************************************************************** 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 -- -11.17348 -11.17345 -11.16895 -11.16873 -11.15663 Alpha occ. eigenvalues -- -11.15662 -1.09759 -1.05314 -0.98058 -0.86046 Alpha occ. eigenvalues -- -0.77085 -0.74876 -0.64444 -0.62791 -0.61652 Alpha occ. eigenvalues -- -0.60505 -0.56237 -0.51657 -0.48921 -0.48620 Alpha occ. eigenvalues -- -0.46569 -0.36151 -0.36065 Alpha virt. eigenvalues -- 0.17038 0.19818 0.27903 0.29486 0.30673 Alpha virt. eigenvalues -- 0.31560 0.32225 0.33853 0.36174 0.36527 Alpha virt. eigenvalues -- 0.40251 0.41889 0.46773 0.47078 0.51371 Alpha virt. eigenvalues -- 0.59321 0.59964 0.87685 0.88200 0.94268 Alpha virt. eigenvalues -- 0.96099 0.99218 1.01399 1.03228 1.06556 Alpha virt. eigenvalues -- 1.07000 1.09572 1.11762 1.12254 1.15407 Alpha virt. eigenvalues -- 1.19698 1.22039 1.29020 1.32688 1.33983 Alpha virt. eigenvalues -- 1.36149 1.39293 1.40202 1.41264 1.42023 Alpha virt. eigenvalues -- 1.43546 1.48214 1.59479 1.62639 1.64588 Alpha virt. eigenvalues -- 1.73128 1.75550 2.02187 2.06310 2.16478 Alpha virt. eigenvalues -- 2.64463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.200811 0.400650 0.396854 0.549291 -0.042183 -0.081832 2 H 0.400650 0.469941 -0.021757 -0.055631 0.002301 -0.001214 3 H 0.396854 -0.021757 0.464515 -0.050354 -0.002252 0.002468 4 C 0.549291 -0.055631 -0.050354 5.264441 0.401273 0.266728 5 H -0.042183 0.002301 -0.002252 0.401273 0.455346 -0.039613 6 C -0.081832 -0.001214 0.002468 0.266728 -0.039613 5.443569 7 H -0.001520 0.000767 -0.000021 -0.046627 0.001870 0.386305 8 H -0.001520 0.000767 -0.000021 -0.046627 0.001870 0.386305 9 C 0.002765 0.000003 -0.000062 -0.067740 -0.003005 0.248128 10 H 0.000061 0.000002 0.000000 -0.000258 0.001266 -0.045206 11 H 0.000061 0.000002 0.000000 -0.000258 0.001266 -0.045206 12 C -0.000054 0.000001 0.000000 0.003854 0.000070 -0.067739 13 H -0.000001 0.000000 0.000000 0.000070 0.000004 -0.003005 14 C 0.000000 0.000000 0.000000 -0.000054 -0.000001 0.002765 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000003 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000062 7 8 9 10 11 12 1 C -0.001520 -0.001520 0.002765 0.000061 0.000061 -0.000054 2 H 0.000767 0.000767 0.000003 0.000002 0.000002 0.000001 3 H -0.000021 -0.000021 -0.000062 0.000000 0.000000 0.000000 4 C -0.046627 -0.046627 -0.067740 -0.000258 -0.000258 0.003854 5 H 0.001870 0.001870 -0.003005 0.001266 0.001266 0.000070 6 C 0.386305 0.386305 0.248128 -0.045206 -0.045206 -0.067739 7 H 0.498408 -0.024831 -0.045206 -0.002033 0.003166 -0.000258 8 H -0.024831 0.498408 -0.045206 0.003166 -0.002033 -0.000258 9 C -0.045206 -0.045206 5.443571 0.386305 0.386305 0.266727 10 H -0.002033 0.003166 0.386305 0.498408 -0.024830 -0.046628 11 H 0.003166 -0.002033 0.386305 -0.024830 0.498408 -0.046628 12 C -0.000258 -0.000258 0.266727 -0.046628 -0.046628 5.264442 13 H 0.001266 0.001266 -0.039613 0.001870 0.001870 0.401273 14 C 0.000061 0.000061 -0.081832 -0.001520 -0.001520 0.549291 15 H 0.000002 0.000002 -0.001214 0.000767 0.000767 -0.055631 16 H 0.000000 0.000000 0.002468 -0.000021 -0.000021 -0.050353 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000070 -0.000054 0.000001 0.000000 5 H 0.000004 -0.000001 0.000000 0.000000 6 C -0.003005 0.002765 0.000003 -0.000062 7 H 0.001266 0.000061 0.000002 0.000000 8 H 0.001266 0.000061 0.000002 0.000000 9 C -0.039613 -0.081832 -0.001214 0.002468 10 H 0.001870 -0.001520 0.000767 -0.000021 11 H 0.001870 -0.001520 0.000767 -0.000021 12 C 0.401273 0.549291 -0.055631 -0.050353 13 H 0.455346 -0.042183 0.002301 -0.002252 14 C -0.042183 5.200811 0.400650 0.396854 15 H 0.002301 0.400650 0.469942 -0.021757 16 H -0.002252 0.396854 -0.021757 0.464514 Mulliken charges: 1 1 C -0.423385 2 H 0.204167 3 H 0.210631 4 C -0.218109 5 H 0.221789 6 C -0.452394 7 H 0.228651 8 H 0.228651 9 C -0.452394 10 H 0.228651 11 H 0.228651 12 C -0.218109 13 H 0.221789 14 C -0.423386 15 H 0.204167 16 H 0.210631 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008587 4 C 0.003680 6 C 0.004907 9 C 0.004907 12 C 0.003680 14 C -0.008588 Electronic spatial extent (au): = 969.4337 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2349 YY= -37.6601 ZZ= -42.3489 XY= 1.0658 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8464 YY= 1.4212 ZZ= -3.2676 XY= 1.0658 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.8443 YYYY= -782.6571 ZZZZ= -56.5142 XXXY= 228.5423 XXXZ= 0.0000 YYYX= 235.4944 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -199.8418 XXZZ= -97.2255 YYZZ= -167.0441 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 98.7611 N-N= 2.110926656962D+02 E-N=-9.603335951070D+02 KE= 2.312681942112D+02 Symmetry A' KE= 2.234135020088D+02 Symmetry A" KE= 7.854692202406D+00 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RHF|3-21G|C6H10|AM5713|22-Jan-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Coplanar Anti||0,1|C,-4.2172795367,-0.6926372449,0.0001264967|H,-3.7518144868, -1.6618443055,0.0020447945|H,-5.2904725532,-0.6813527345,-0.0008717977 |C,-3.5132858156,0.4191437986,-0.0009425047|H,-4.024237312,1.366617569 9,-0.0028689023|C,-1.9947737737,0.4796977964,0.0003521653|H,-1.6119564 654,-0.0357132531,0.8760973388|H,-1.6103576755,-0.0384075176,-0.873099 8352|C,-1.4646335507,1.9283155653,-0.0013945655|H,-1.8490482543,2.4464 207034,0.8720590473|H,-1.8474494614,2.4437264338,-0.8771413482|C,0.053 8773668,1.9888846061,-0.0000999197|H,0.5648354179,1.0414159994,0.00182 64759|C,0.7578630889,3.100670397,-0.0011689357|H,0.2923862539,4.069872 555,-0.0030872367|H,1.8310552665,3.0893971736,-0.0001706595||Version=E M64W-G09RevD.01|State=1-A'|HF=-231.6853962|RMSD=2.652e-009|RMSF=2.647e -005|Dipole=-0.0000015,-0.0000033,0.|Quadrupole=0.8239478,1.60542,-2.4 293678,-0.7072399,0.0040629,-0.0068612|PG=CS [SG(C6H6),X(H4)]||@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 22 17:07:31 2016.