Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3968. 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 20-Jan-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chair_ts_(b).chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-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; ------------ chair_ts_(b) ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.24152 1.5022 0. H -1.23988 1.90313 0. C 0.28864 1.06146 1.20605 H -0.16342 1.38864 2.12603 H 1.348 0.89811 1.27779 C 0.28864 1.06146 -1.20605 H 1.348 0.89811 -1.27779 H -0.16342 1.38864 -2.12603 C 0.24152 -1.5022 0. H 1.23988 -1.90313 0. C -0.28864 -1.06146 -1.20605 H 0.16342 -1.38864 -2.12603 H -1.348 -0.89811 -1.27779 C -0.28864 -1.06146 1.20605 H -1.348 -0.89811 1.27779 H 0.16342 -1.38864 2.12603 Add virtual bond connecting atoms C11 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. The following ModRedundant input section has been read: B 3 14 F B 6 11 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 estimate D2E/DX2 ! ! R2 R(1,3) 1.3892 estimate D2E/DX2 ! ! R3 R(1,6) 1.3892 estimate D2E/DX2 ! ! R4 R(3,4) 1.076 estimate D2E/DX2 ! ! R5 R(3,5) 1.0743 estimate D2E/DX2 ! ! R6 R(3,14) 2.2 Frozen ! ! R7 R(6,7) 1.0743 estimate D2E/DX2 ! ! R8 R(6,8) 1.076 estimate D2E/DX2 ! ! R9 R(6,11) 2.2 Frozen ! ! R10 R(9,10) 1.0759 estimate D2E/DX2 ! ! R11 R(9,11) 1.3892 estimate D2E/DX2 ! ! R12 R(9,14) 1.3892 estimate D2E/DX2 ! ! R13 R(11,12) 1.076 estimate D2E/DX2 ! ! R14 R(11,13) 1.0743 estimate D2E/DX2 ! ! R15 R(14,15) 1.0743 estimate D2E/DX2 ! ! R16 R(14,16) 1.076 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1882 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1882 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.4913 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.0438 estimate D2E/DX2 ! ! A5 A(1,3,5) 118.8518 estimate D2E/DX2 ! ! A6 A(1,3,14) 101.8886 estimate D2E/DX2 ! ! A7 A(4,3,5) 113.7927 estimate D2E/DX2 ! ! A8 A(4,3,14) 100.5548 estimate D2E/DX2 ! ! A9 A(5,3,14) 96.4325 estimate D2E/DX2 ! ! A10 A(1,6,7) 118.8518 estimate D2E/DX2 ! ! A11 A(1,6,8) 119.0438 estimate D2E/DX2 ! ! A12 A(1,6,11) 101.8886 estimate D2E/DX2 ! ! A13 A(7,6,8) 113.7927 estimate D2E/DX2 ! ! A14 A(7,6,11) 96.4325 estimate D2E/DX2 ! ! A15 A(8,6,11) 100.5548 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.1882 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.1882 estimate D2E/DX2 ! ! A18 A(11,9,14) 120.4913 estimate D2E/DX2 ! ! A19 A(6,11,9) 101.8886 estimate D2E/DX2 ! ! A20 A(6,11,12) 100.5548 estimate D2E/DX2 ! ! A21 A(6,11,13) 96.4325 estimate D2E/DX2 ! ! A22 A(9,11,12) 119.0438 estimate D2E/DX2 ! ! A23 A(9,11,13) 118.8518 estimate D2E/DX2 ! ! A24 A(12,11,13) 113.7927 estimate D2E/DX2 ! ! A25 A(3,14,9) 101.8886 estimate D2E/DX2 ! ! A26 A(3,14,15) 96.4325 estimate D2E/DX2 ! ! A27 A(3,14,16) 100.5548 estimate D2E/DX2 ! ! A28 A(9,14,15) 118.8518 estimate D2E/DX2 ! ! A29 A(9,14,16) 119.0438 estimate D2E/DX2 ! ! A30 A(15,14,16) 113.7927 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -18.0822 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -164.4691 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 91.2486 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -177.7214 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 35.8917 estimate D2E/DX2 ! ! D6 D(6,1,3,14) -68.3905 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 164.4691 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 18.0822 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -91.2486 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -35.8917 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 177.7214 estimate D2E/DX2 ! ! D12 D(3,1,6,11) 68.3905 estimate D2E/DX2 ! ! D13 D(1,3,14,9) 54.9552 estimate D2E/DX2 ! ! D14 D(1,3,14,15) -66.3759 estimate D2E/DX2 ! ! D15 D(1,3,14,16) 177.9037 estimate D2E/DX2 ! ! D16 D(4,3,14,9) 177.9037 estimate D2E/DX2 ! ! D17 D(4,3,14,15) 56.5726 estimate D2E/DX2 ! ! D18 D(4,3,14,16) -59.1478 estimate D2E/DX2 ! ! D19 D(5,3,14,9) -66.3759 estimate D2E/DX2 ! ! D20 D(5,3,14,15) 172.293 estimate D2E/DX2 ! ! D21 D(5,3,14,16) 56.5726 estimate D2E/DX2 ! ! D22 D(1,6,11,9) -54.9552 estimate D2E/DX2 ! ! D23 D(1,6,11,12) -177.9037 estimate D2E/DX2 ! ! D24 D(1,6,11,13) 66.3759 estimate D2E/DX2 ! ! D25 D(7,6,11,9) 66.3759 estimate D2E/DX2 ! ! D26 D(7,6,11,12) -56.5726 estimate D2E/DX2 ! ! D27 D(7,6,11,13) -172.293 estimate D2E/DX2 ! ! D28 D(8,6,11,9) -177.9037 estimate D2E/DX2 ! ! D29 D(8,6,11,12) 59.1478 estimate D2E/DX2 ! ! D30 D(8,6,11,13) -56.5726 estimate D2E/DX2 ! ! D31 D(10,9,11,6) -91.2486 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 18.0822 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 164.4691 estimate D2E/DX2 ! ! D34 D(14,9,11,6) 68.3905 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 177.7214 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -35.8917 estimate D2E/DX2 ! ! D37 D(10,9,14,3) 91.2486 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -164.4691 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -18.0822 estimate D2E/DX2 ! ! D40 D(11,9,14,3) -68.3905 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 35.8917 estimate D2E/DX2 ! ! D42 D(11,9,14,16) -177.7214 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241518 1.502200 0.000000 2 1 0 -1.239879 1.903132 0.000000 3 6 0 0.288638 1.061456 1.206049 4 1 0 -0.163420 1.388636 2.126033 5 1 0 1.347998 0.898112 1.277792 6 6 0 0.288638 1.061456 -1.206049 7 1 0 1.347998 0.898112 -1.277792 8 1 0 -0.163420 1.388636 -2.126033 9 6 0 0.241518 -1.502200 0.000000 10 1 0 1.239879 -1.903132 0.000000 11 6 0 -0.288638 -1.061456 -1.206049 12 1 0 0.163420 -1.388636 -2.126033 13 1 0 -1.347998 -0.898112 -1.277792 14 6 0 -0.288638 -1.061456 1.206049 15 1 0 -1.347998 -0.898112 1.277792 16 1 0 0.163420 -1.388636 2.126033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075858 0.000000 3 C 1.389199 2.121164 0.000000 4 H 2.130496 2.437927 1.075999 0.000000 5 H 2.127025 3.056129 1.074277 1.801253 0.000000 6 C 1.389199 2.121164 2.412098 3.378487 2.705252 7 H 2.127025 3.056129 2.705252 3.756464 2.555584 8 H 2.130496 2.437927 3.378487 4.252066 3.756464 9 C 3.042982 3.713599 2.833567 3.611221 2.935736 10 H 3.713599 4.542779 3.338891 4.162331 3.080813 11 C 2.833567 3.338891 3.264692 4.137801 3.562014 12 H 3.611221 4.162331 4.137801 5.089217 4.268309 13 H 2.935736 3.080813 3.562014 4.268309 4.126236 14 C 2.833567 3.338891 2.200000 2.620114 2.554139 15 H 2.935736 3.080813 2.554139 2.711448 3.239570 16 H 3.611221 4.162331 2.620114 2.796437 2.711448 6 7 8 9 10 6 C 0.000000 7 H 1.074277 0.000000 8 H 1.075999 1.801253 0.000000 9 C 2.833567 2.935736 3.611221 0.000000 10 H 3.338891 3.080813 4.162331 1.075858 0.000000 11 C 2.200000 2.554139 2.620114 1.389199 2.121164 12 H 2.620114 2.711448 2.796437 2.130496 2.437927 13 H 2.554139 3.239570 2.711448 2.127025 3.056129 14 C 3.264692 3.562014 4.137801 1.389199 2.121164 15 H 3.562014 4.126236 4.268309 2.127025 3.056129 16 H 4.137801 4.268309 5.089217 2.130496 2.437927 11 12 13 14 15 11 C 0.000000 12 H 1.075999 0.000000 13 H 1.074277 1.801253 0.000000 14 C 2.412098 3.378487 2.705252 0.000000 15 H 2.705252 3.756464 2.555584 1.074277 0.000000 16 H 3.378487 4.252066 3.756464 1.075999 1.801253 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269083 1.497508 0.000000 2 1 0 -1.274643 1.880025 0.000000 3 6 0 0.269083 1.066581 1.206049 4 1 0 -0.188911 1.385398 2.126033 5 1 0 1.331266 0.922732 1.277792 6 6 0 0.269083 1.066581 -1.206049 7 1 0 1.331266 0.922732 -1.277792 8 1 0 -0.188911 1.385398 -2.126033 9 6 0 0.269083 -1.497508 0.000000 10 1 0 1.274643 -1.880025 0.000000 11 6 0 -0.269083 -1.066581 -1.206049 12 1 0 0.188911 -1.385398 -2.126033 13 1 0 -1.331266 -0.922732 -1.277792 14 6 0 -0.269083 -1.066581 1.206049 15 1 0 -1.331266 -0.922732 1.277792 16 1 0 0.188911 -1.385398 2.126033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5815209 3.5466242 2.2823197 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2233726694 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.74D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 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 (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (AG) (BU) (AU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (AG) (BU) (BG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.612081224 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0026 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (BU) (AG) (AU) (AG) (AU) (BU) (AG) (BU) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17254 -11.17190 -11.17167 -11.17140 -11.15580 Alpha occ. eigenvalues -- -11.15576 -1.08601 -1.04016 -0.93701 -0.88047 Alpha occ. eigenvalues -- -0.75795 -0.74636 -0.65093 -0.63469 -0.59834 Alpha occ. eigenvalues -- -0.57467 -0.52527 -0.50794 -0.50573 -0.49970 Alpha occ. eigenvalues -- -0.47491 -0.30758 -0.30181 Alpha virt. eigenvalues -- 0.15740 0.16143 0.28285 0.28824 0.31680 Alpha virt. eigenvalues -- 0.31731 0.32846 0.32931 0.37663 0.38340 Alpha virt. eigenvalues -- 0.38638 0.38774 0.41573 0.52787 0.53877 Alpha virt. eigenvalues -- 0.56991 0.57621 0.87245 0.87502 0.88402 Alpha virt. eigenvalues -- 0.93488 0.99250 0.99549 1.05492 1.07052 Alpha virt. eigenvalues -- 1.07424 1.09327 1.11975 1.12963 1.18440 Alpha virt. eigenvalues -- 1.24734 1.28926 1.29818 1.31145 1.33174 Alpha virt. eigenvalues -- 1.34317 1.38211 1.39869 1.40758 1.42828 Alpha virt. eigenvalues -- 1.44043 1.48722 1.59506 1.60334 1.64338 Alpha virt. eigenvalues -- 1.74369 1.87037 1.93991 2.20375 2.26397 Alpha virt. eigenvalues -- 2.64028 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266675 0.405299 0.437656 -0.046182 -0.051610 0.437656 2 H 0.405299 0.467561 -0.041713 -0.002439 0.002324 -0.041713 3 C 0.437656 -0.041713 5.294377 0.387539 0.394413 -0.109727 4 H -0.046182 -0.002439 0.387539 0.479498 -0.025684 0.003364 5 H -0.051610 0.002324 0.394413 -0.025684 0.476775 -0.000076 6 C 0.437656 -0.041713 -0.109727 0.003364 -0.000076 5.294377 7 H -0.051610 0.002324 -0.000076 -0.000027 0.001918 0.394413 8 H -0.046182 -0.002439 0.003364 -0.000062 -0.000027 0.387539 9 C -0.030395 -0.000058 -0.032325 0.000432 -0.003222 -0.032325 10 H -0.000058 0.000002 0.000115 -0.000007 0.000188 0.000115 11 C -0.032325 0.000115 -0.017448 0.000139 0.000281 0.106831 12 H 0.000432 -0.000007 0.000139 0.000000 -0.000006 -0.006891 13 H -0.003222 0.000188 0.000281 -0.000006 0.000000 -0.010999 14 C -0.032325 0.000115 0.106831 -0.006891 -0.010999 -0.017448 15 H -0.003222 0.000188 -0.010999 -0.000158 0.000398 0.000281 16 H 0.000432 -0.000007 -0.006891 0.000049 -0.000158 0.000139 7 8 9 10 11 12 1 C -0.051610 -0.046182 -0.030395 -0.000058 -0.032325 0.000432 2 H 0.002324 -0.002439 -0.000058 0.000002 0.000115 -0.000007 3 C -0.000076 0.003364 -0.032325 0.000115 -0.017448 0.000139 4 H -0.000027 -0.000062 0.000432 -0.000007 0.000139 0.000000 5 H 0.001918 -0.000027 -0.003222 0.000188 0.000281 -0.000006 6 C 0.394413 0.387539 -0.032325 0.000115 0.106831 -0.006891 7 H 0.476775 -0.025684 -0.003222 0.000188 -0.010999 -0.000158 8 H -0.025684 0.479498 0.000432 -0.000007 -0.006891 0.000049 9 C -0.003222 0.000432 5.266675 0.405299 0.437656 -0.046182 10 H 0.000188 -0.000007 0.405299 0.467561 -0.041713 -0.002439 11 C -0.010999 -0.006891 0.437656 -0.041713 5.294377 0.387539 12 H -0.000158 0.000049 -0.046182 -0.002439 0.387539 0.479498 13 H 0.000398 -0.000158 -0.051610 0.002324 0.394413 -0.025684 14 C 0.000281 0.000139 0.437656 -0.041713 -0.109727 0.003364 15 H 0.000000 -0.000006 -0.051610 0.002324 -0.000076 -0.000027 16 H -0.000006 0.000000 -0.046182 -0.002439 0.003364 -0.000062 13 14 15 16 1 C -0.003222 -0.032325 -0.003222 0.000432 2 H 0.000188 0.000115 0.000188 -0.000007 3 C 0.000281 0.106831 -0.010999 -0.006891 4 H -0.000006 -0.006891 -0.000158 0.000049 5 H 0.000000 -0.010999 0.000398 -0.000158 6 C -0.010999 -0.017448 0.000281 0.000139 7 H 0.000398 0.000281 0.000000 -0.000006 8 H -0.000158 0.000139 -0.000006 0.000000 9 C -0.051610 0.437656 -0.051610 -0.046182 10 H 0.002324 -0.041713 0.002324 -0.002439 11 C 0.394413 -0.109727 -0.000076 0.003364 12 H -0.025684 0.003364 -0.000027 -0.000062 13 H 0.476775 -0.000076 0.001918 -0.000027 14 C -0.000076 5.294377 0.394413 0.387539 15 H 0.001918 0.394413 0.476775 -0.025684 16 H -0.000027 0.387539 -0.025684 0.479498 Mulliken charges: 1 1 C -0.251022 2 H 0.210258 3 C -0.405536 4 H 0.210434 5 H 0.215484 6 C -0.405536 7 H 0.215484 8 H 0.210434 9 C -0.251022 10 H 0.210258 11 C -0.405536 12 H 0.210434 13 H 0.215484 14 C -0.405536 15 H 0.215484 16 H 0.210434 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040765 3 C 0.020382 6 C 0.020382 9 C -0.040765 11 C 0.020382 14 C 0.020382 Electronic spatial extent (au): = 603.9677 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= -36.7405 YY= -43.3608 ZZ= -35.9215 XY= -1.7994 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9338 YY= -4.6866 ZZ= 2.7528 XY= -1.7994 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.8367 YYYY= -454.5965 ZZZZ= -309.8227 XXXY= -4.7484 XXXZ= 0.0000 YYYX= -17.6302 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -80.5619 XXZZ= -68.8840 YYZZ= -117.7155 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.2918 N-N= 2.262233726694D+02 E-N=-9.906279721865D+02 KE= 2.310142366241D+02 Symmetry AG KE= 7.469288780565D+01 Symmetry BG KE= 3.947491033463D+01 Symmetry AU KE= 4.125512565501D+01 Symmetry BU KE= 7.559131282884D+01 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 -0.001219563 -0.019417148 0.000000000 2 1 0.000190642 0.000379773 0.000000000 3 6 -0.002206228 -0.001704292 0.000321195 4 1 -0.000740473 -0.002168011 -0.000027319 5 1 -0.000980271 -0.005160830 -0.000645949 6 6 -0.002206228 -0.001704292 -0.000321195 7 1 -0.000980271 -0.005160830 0.000645949 8 1 -0.000740473 -0.002168011 0.000027319 9 6 0.001219563 0.019417148 0.000000000 10 1 -0.000190642 -0.000379773 0.000000000 11 6 0.002206228 0.001704292 -0.000321195 12 1 0.000740473 0.002168011 0.000027319 13 1 0.000980271 0.005160830 0.000645949 14 6 0.002206228 0.001704292 0.000321195 15 1 0.000980271 0.005160830 -0.000645949 16 1 0.000740473 0.002168011 -0.000027319 ------------------------------------------------------------------- Cartesian Forces: Max 0.019417148 RMS 0.004382576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019067183 RMS 0.003467626 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00754 0.01614 0.02299 0.02348 0.03492 Eigenvalues --- 0.04452 0.04467 0.05981 0.05985 0.06168 Eigenvalues --- 0.06880 0.06933 0.07043 0.07468 0.07987 Eigenvalues --- 0.07994 0.08005 0.08040 0.08680 0.09239 Eigenvalues --- 0.11508 0.14275 0.14733 0.15067 0.16959 Eigenvalues --- 0.22078 0.36482 0.36482 0.36482 0.36482 Eigenvalues --- 0.36499 0.36499 0.36695 0.36695 0.36695 Eigenvalues --- 0.36695 0.43645 0.44993 0.47458 0.47458 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.81889841D-03 EMin= 7.53940584D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02447980 RMS(Int)= 0.00075260 Iteration 2 RMS(Cart)= 0.00057463 RMS(Int)= 0.00058972 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00058972 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.11D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00004 0.00000 -0.00010 -0.00010 2.03298 R2 2.62521 -0.00313 0.00000 -0.00653 -0.00653 2.61868 R3 2.62521 -0.00313 0.00000 -0.00653 -0.00653 2.61868 R4 2.03334 -0.00037 0.00000 -0.00101 -0.00101 2.03234 R5 2.03009 -0.00023 0.00000 -0.00061 -0.00061 2.02948 R6 4.15740 -0.01907 0.00000 0.00000 0.00000 4.15740 R7 2.03009 -0.00023 0.00000 -0.00061 -0.00061 2.02948 R8 2.03334 -0.00037 0.00000 -0.00101 -0.00101 2.03234 R9 4.15740 -0.01907 0.00000 0.00000 0.00000 4.15740 R10 2.03308 -0.00004 0.00000 -0.00010 -0.00010 2.03298 R11 2.62521 -0.00313 0.00000 -0.00653 -0.00653 2.61868 R12 2.62521 -0.00313 0.00000 -0.00653 -0.00653 2.61868 R13 2.03334 -0.00037 0.00000 -0.00101 -0.00101 2.03234 R14 2.03009 -0.00023 0.00000 -0.00061 -0.00061 2.02948 R15 2.03009 -0.00023 0.00000 -0.00061 -0.00061 2.02948 R16 2.03334 -0.00037 0.00000 -0.00101 -0.00101 2.03234 A1 2.06277 -0.00104 0.00000 -0.00325 -0.00345 2.05932 A2 2.06277 -0.00104 0.00000 -0.00325 -0.00345 2.05932 A3 2.10297 0.00310 0.00000 0.02763 0.02587 2.12884 A4 2.07771 0.00201 0.00000 0.01545 0.01465 2.09236 A5 2.07436 0.00029 0.00000 0.01463 0.01282 2.08718 A6 1.77829 -0.00198 0.00000 -0.03374 -0.03309 1.74520 A7 1.98606 0.00045 0.00000 0.01442 0.01345 1.99950 A8 1.75501 -0.00136 0.00000 -0.01491 -0.01502 1.73999 A9 1.68306 -0.00162 0.00000 -0.03041 -0.03029 1.65277 A10 2.07436 0.00029 0.00000 0.01463 0.01282 2.08718 A11 2.07771 0.00201 0.00000 0.01545 0.01465 2.09236 A12 1.77829 -0.00198 0.00000 -0.03374 -0.03309 1.74520 A13 1.98606 0.00045 0.00000 0.01442 0.01345 1.99950 A14 1.68306 -0.00162 0.00000 -0.03041 -0.03029 1.65277 A15 1.75501 -0.00136 0.00000 -0.01491 -0.01502 1.73999 A16 2.06277 -0.00104 0.00000 -0.00325 -0.00345 2.05932 A17 2.06277 -0.00104 0.00000 -0.00325 -0.00345 2.05932 A18 2.10297 0.00310 0.00000 0.02763 0.02587 2.12884 A19 1.77829 -0.00198 0.00000 -0.03374 -0.03309 1.74520 A20 1.75501 -0.00136 0.00000 -0.01491 -0.01502 1.73999 A21 1.68306 -0.00162 0.00000 -0.03041 -0.03029 1.65277 A22 2.07771 0.00201 0.00000 0.01545 0.01465 2.09236 A23 2.07436 0.00029 0.00000 0.01463 0.01282 2.08718 A24 1.98606 0.00045 0.00000 0.01442 0.01345 1.99950 A25 1.77829 -0.00198 0.00000 -0.03374 -0.03309 1.74520 A26 1.68306 -0.00162 0.00000 -0.03041 -0.03029 1.65277 A27 1.75501 -0.00136 0.00000 -0.01491 -0.01502 1.73999 A28 2.07436 0.00029 0.00000 0.01463 0.01282 2.08718 A29 2.07771 0.00201 0.00000 0.01545 0.01465 2.09236 A30 1.98606 0.00045 0.00000 0.01442 0.01345 1.99950 D1 -0.31559 0.00262 0.00000 0.04583 0.04608 -0.26951 D2 -2.87053 -0.00257 0.00000 -0.04036 -0.04058 -2.91111 D3 1.59259 0.00050 0.00000 0.01178 0.01177 1.60436 D4 -3.10182 -0.00034 0.00000 -0.01955 -0.01954 -3.12136 D5 0.62643 -0.00553 0.00000 -0.10573 -0.10621 0.52022 D6 -1.19364 -0.00247 0.00000 -0.05360 -0.05386 -1.24750 D7 2.87053 0.00257 0.00000 0.04036 0.04058 2.91111 D8 0.31559 -0.00262 0.00000 -0.04583 -0.04608 0.26951 D9 -1.59259 -0.00050 0.00000 -0.01178 -0.01177 -1.60436 D10 -0.62643 0.00553 0.00000 0.10573 0.10621 -0.52022 D11 3.10182 0.00034 0.00000 0.01955 0.01954 3.12136 D12 1.19364 0.00247 0.00000 0.05360 0.05386 1.24750 D13 0.95915 -0.00180 0.00000 -0.00305 -0.00342 0.95573 D14 -1.15848 -0.00108 0.00000 -0.00012 -0.00052 -1.15900 D15 3.10501 -0.00084 0.00000 -0.00396 -0.00407 3.10094 D16 3.10501 -0.00084 0.00000 -0.00396 -0.00407 3.10094 D17 0.98738 -0.00012 0.00000 -0.00103 -0.00117 0.98621 D18 -1.03232 0.00013 0.00000 -0.00487 -0.00472 -1.03704 D19 -1.15848 -0.00108 0.00000 -0.00012 -0.00052 -1.15900 D20 3.00708 -0.00036 0.00000 0.00282 0.00238 3.00946 D21 0.98738 -0.00012 0.00000 -0.00103 -0.00117 0.98621 D22 -0.95915 0.00180 0.00000 0.00305 0.00342 -0.95573 D23 -3.10501 0.00084 0.00000 0.00396 0.00407 -3.10094 D24 1.15848 0.00108 0.00000 0.00012 0.00052 1.15900 D25 1.15848 0.00108 0.00000 0.00012 0.00052 1.15900 D26 -0.98738 0.00012 0.00000 0.00103 0.00117 -0.98621 D27 -3.00708 0.00036 0.00000 -0.00282 -0.00238 -3.00946 D28 -3.10501 0.00084 0.00000 0.00396 0.00407 -3.10094 D29 1.03232 -0.00013 0.00000 0.00487 0.00472 1.03704 D30 -0.98738 0.00012 0.00000 0.00103 0.00117 -0.98621 D31 -1.59259 -0.00050 0.00000 -0.01178 -0.01177 -1.60436 D32 0.31559 -0.00262 0.00000 -0.04583 -0.04608 0.26951 D33 2.87053 0.00257 0.00000 0.04036 0.04058 2.91111 D34 1.19364 0.00247 0.00000 0.05360 0.05386 1.24750 D35 3.10182 0.00034 0.00000 0.01955 0.01954 3.12136 D36 -0.62643 0.00553 0.00000 0.10573 0.10621 -0.52022 D37 1.59259 0.00050 0.00000 0.01178 0.01177 1.60436 D38 -2.87053 -0.00257 0.00000 -0.04036 -0.04058 -2.91111 D39 -0.31559 0.00262 0.00000 0.04583 0.04608 -0.26951 D40 -1.19364 -0.00247 0.00000 -0.05360 -0.05386 -1.24750 D41 0.62643 -0.00553 0.00000 -0.10573 -0.10621 0.52022 D42 -3.10182 -0.00034 0.00000 -0.01955 -0.01954 -3.12136 Item Value Threshold Converged? Maximum Force 0.005535 0.000450 NO RMS Force 0.001962 0.000300 NO Maximum Displacement 0.085179 0.001800 NO RMS Displacement 0.024452 0.001200 NO Predicted change in Energy=-2.685684D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248657 1.459078 0.000000 2 1 0 -1.247746 1.858057 0.000000 3 6 0 0.292444 1.060413 1.211844 4 1 0 -0.165890 1.374670 2.132605 5 1 0 1.345403 0.861249 1.282509 6 6 0 0.292444 1.060413 -1.211844 7 1 0 1.345403 0.861249 -1.282509 8 1 0 -0.165890 1.374670 -2.132605 9 6 0 0.248657 -1.459078 0.000000 10 1 0 1.247746 -1.858057 0.000000 11 6 0 -0.292444 -1.060413 -1.211844 12 1 0 0.165890 -1.374670 -2.132605 13 1 0 -1.345403 -0.861249 -1.282509 14 6 0 -0.292444 -1.060413 1.211844 15 1 0 -1.345403 -0.861249 1.282509 16 1 0 0.165890 -1.374670 2.132605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075808 0.000000 3 C 1.385745 2.115889 0.000000 4 H 2.135879 2.439688 1.075467 0.000000 5 H 2.131492 3.059882 1.073957 1.808390 0.000000 6 C 1.385745 2.115889 2.423688 3.390305 2.714809 7 H 2.131492 3.059882 2.714809 3.769697 2.565018 8 H 2.135879 2.439688 3.390305 4.265211 3.769697 9 C 2.960229 3.639039 2.796126 3.570712 2.869076 10 H 3.639039 4.476269 3.301308 4.122729 3.008154 11 C 2.796126 3.301308 3.273265 4.138960 3.549243 12 H 3.570712 4.122729 4.138960 5.085369 4.248952 13 H 2.869076 3.008154 3.549243 4.248952 4.097164 14 C 2.796126 3.301308 2.200000 2.606425 2.525930 15 H 2.869076 3.008154 2.525930 2.667068 3.194908 16 H 3.570712 4.122729 2.606425 2.769288 2.667068 6 7 8 9 10 6 C 0.000000 7 H 1.073957 0.000000 8 H 1.075467 1.808390 0.000000 9 C 2.796126 2.869076 3.570712 0.000000 10 H 3.301308 3.008154 4.122729 1.075808 0.000000 11 C 2.200000 2.525930 2.606425 1.385745 2.115889 12 H 2.606425 2.667068 2.769288 2.135879 2.439688 13 H 2.525930 3.194908 2.667068 2.131492 3.059882 14 C 3.273265 3.549243 4.138960 1.385745 2.115889 15 H 3.549243 4.097164 4.248952 2.131492 3.059882 16 H 4.138960 4.248952 5.085369 2.135879 2.439688 11 12 13 14 15 11 C 0.000000 12 H 1.075467 0.000000 13 H 1.073957 1.808390 0.000000 14 C 2.423688 3.390305 2.714809 0.000000 15 H 2.714809 3.769697 2.565018 1.073957 0.000000 16 H 3.390305 4.265211 3.769697 1.075467 1.808390 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273974 1.454537 0.000000 2 1 0 -1.279844 1.836095 0.000000 3 6 0 0.273974 1.065335 1.211844 4 1 0 -0.189752 1.371580 2.132605 5 1 0 1.330235 0.884497 1.282509 6 6 0 0.273974 1.065335 -1.211844 7 1 0 1.330235 0.884497 -1.282509 8 1 0 -0.189752 1.371580 -2.132605 9 6 0 0.273974 -1.454537 0.000000 10 1 0 1.279844 -1.836095 0.000000 11 6 0 -0.273974 -1.065335 -1.211844 12 1 0 0.189752 -1.371580 -2.132605 13 1 0 -1.330235 -0.884497 -1.282509 14 6 0 -0.273974 -1.065335 1.211844 15 1 0 -1.330235 -0.884497 1.282509 16 1 0 0.189752 -1.371580 2.132605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5393585 3.6418227 2.3145272 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1065566262 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.46D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chair_ts_(b).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000239 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=4861258. 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) = -231.614954062 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0024 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 0.001165194 -0.004443735 0.000000000 2 1 -0.000090403 0.000129141 0.000000000 3 6 -0.003040928 -0.008411226 -0.002348563 4 1 -0.000351854 -0.000749503 -0.000778372 5 1 -0.000777435 -0.001299433 -0.000414538 6 6 -0.003040928 -0.008411226 0.002348563 7 1 -0.000777435 -0.001299433 0.000414538 8 1 -0.000351854 -0.000749503 0.000778372 9 6 -0.001165194 0.004443735 0.000000000 10 1 0.000090403 -0.000129141 0.000000000 11 6 0.003040928 0.008411226 0.002348563 12 1 0.000351854 0.000749503 0.000778372 13 1 0.000777435 0.001299433 0.000414538 14 6 0.003040928 0.008411226 -0.002348563 15 1 0.000777435 0.001299433 -0.000414538 16 1 0.000351854 0.000749503 -0.000778372 ------------------------------------------------------------------- Cartesian Forces: Max 0.008411226 RMS 0.002884333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013129199 RMS 0.002192351 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.87D-03 DEPred=-2.69D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-01 DXNew= 5.0454D-01 8.8382D-01 Trust test= 1.07D+00 RLast= 2.95D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00773 0.01655 0.02277 0.02309 0.03465 Eigenvalues --- 0.03979 0.04572 0.05985 0.06007 0.06076 Eigenvalues --- 0.06533 0.06671 0.07210 0.07481 0.07961 Eigenvalues --- 0.07962 0.07995 0.08005 0.08956 0.09015 Eigenvalues --- 0.11216 0.14461 0.15095 0.15389 0.16933 Eigenvalues --- 0.22055 0.36482 0.36482 0.36482 0.36489 Eigenvalues --- 0.36499 0.36504 0.36695 0.36695 0.36695 Eigenvalues --- 0.36707 0.43404 0.44933 0.46819 0.47458 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.65284803D-04 EMin= 7.72655910D-03 Quartic linear search produced a step of 0.26386. Iteration 1 RMS(Cart)= 0.00974263 RMS(Int)= 0.00021410 Iteration 2 RMS(Cart)= 0.00006232 RMS(Int)= 0.00020694 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020694 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.81D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03298 0.00013 -0.00003 0.00048 0.00045 2.03343 R2 2.61868 -0.00393 -0.00172 -0.00908 -0.01080 2.60788 R3 2.61868 -0.00393 -0.00172 -0.00908 -0.01080 2.60788 R4 2.03234 -0.00074 -0.00027 -0.00233 -0.00260 2.02974 R5 2.02948 -0.00055 -0.00016 -0.00176 -0.00192 2.02757 R6 4.15740 -0.01313 0.00000 0.00000 0.00000 4.15740 R7 2.02948 -0.00055 -0.00016 -0.00176 -0.00192 2.02757 R8 2.03234 -0.00074 -0.00027 -0.00233 -0.00260 2.02974 R9 4.15740 -0.01313 0.00000 0.00000 0.00000 4.15740 R10 2.03298 0.00013 -0.00003 0.00048 0.00045 2.03343 R11 2.61868 -0.00393 -0.00172 -0.00908 -0.01080 2.60788 R12 2.61868 -0.00393 -0.00172 -0.00908 -0.01080 2.60788 R13 2.03234 -0.00074 -0.00027 -0.00233 -0.00260 2.02974 R14 2.02948 -0.00055 -0.00016 -0.00176 -0.00192 2.02757 R15 2.02948 -0.00055 -0.00016 -0.00176 -0.00192 2.02757 R16 2.03234 -0.00074 -0.00027 -0.00233 -0.00260 2.02974 A1 2.05932 0.00014 -0.00091 0.00398 0.00301 2.06233 A2 2.05932 0.00014 -0.00091 0.00398 0.00301 2.06233 A3 2.12884 -0.00019 0.00683 -0.00813 -0.00187 2.12697 A4 2.09236 -0.00009 0.00387 -0.00247 0.00107 2.09343 A5 2.08718 0.00028 0.00338 0.00097 0.00371 2.09089 A6 1.74520 -0.00008 -0.00873 0.00119 -0.00739 1.73782 A7 1.99950 0.00037 0.00355 0.00544 0.00858 2.00808 A8 1.73999 -0.00036 -0.00396 -0.00394 -0.00793 1.73206 A9 1.65277 -0.00073 -0.00799 -0.00544 -0.01339 1.63938 A10 2.08718 0.00028 0.00338 0.00097 0.00371 2.09089 A11 2.09236 -0.00009 0.00387 -0.00247 0.00107 2.09343 A12 1.74520 -0.00008 -0.00873 0.00119 -0.00739 1.73782 A13 1.99950 0.00037 0.00355 0.00544 0.00858 2.00808 A14 1.65277 -0.00073 -0.00799 -0.00544 -0.01339 1.63938 A15 1.73999 -0.00036 -0.00396 -0.00394 -0.00793 1.73206 A16 2.05932 0.00014 -0.00091 0.00398 0.00301 2.06233 A17 2.05932 0.00014 -0.00091 0.00398 0.00301 2.06233 A18 2.12884 -0.00019 0.00683 -0.00813 -0.00187 2.12697 A19 1.74520 -0.00008 -0.00873 0.00119 -0.00739 1.73782 A20 1.73999 -0.00036 -0.00396 -0.00394 -0.00793 1.73206 A21 1.65277 -0.00073 -0.00799 -0.00544 -0.01339 1.63938 A22 2.09236 -0.00009 0.00387 -0.00247 0.00107 2.09343 A23 2.08718 0.00028 0.00338 0.00097 0.00371 2.09089 A24 1.99950 0.00037 0.00355 0.00544 0.00858 2.00808 A25 1.74520 -0.00008 -0.00873 0.00119 -0.00739 1.73782 A26 1.65277 -0.00073 -0.00799 -0.00544 -0.01339 1.63938 A27 1.73999 -0.00036 -0.00396 -0.00394 -0.00793 1.73206 A28 2.08718 0.00028 0.00338 0.00097 0.00371 2.09089 A29 2.09236 -0.00009 0.00387 -0.00247 0.00107 2.09343 A30 1.99950 0.00037 0.00355 0.00544 0.00858 2.00808 D1 -0.26951 0.00065 0.01216 0.00413 0.01638 -0.25313 D2 -2.91111 -0.00071 -0.01071 -0.00620 -0.01700 -2.92811 D3 1.60436 0.00013 0.00310 -0.00076 0.00236 1.60671 D4 -3.12136 0.00029 -0.00516 0.00402 -0.00111 -3.12247 D5 0.52022 -0.00108 -0.02802 -0.00631 -0.03449 0.48573 D6 -1.24750 -0.00024 -0.01421 -0.00087 -0.01514 -1.26263 D7 2.91111 0.00071 0.01071 0.00620 0.01700 2.92811 D8 0.26951 -0.00065 -0.01216 -0.00413 -0.01638 0.25313 D9 -1.60436 -0.00013 -0.00310 0.00076 -0.00236 -1.60671 D10 -0.52022 0.00108 0.02802 0.00631 0.03449 -0.48573 D11 3.12136 -0.00029 0.00516 -0.00402 0.00111 3.12247 D12 1.24750 0.00024 0.01421 0.00087 0.01514 1.26263 D13 0.95573 0.00026 -0.00090 0.00789 0.00689 0.96263 D14 -1.15900 0.00017 -0.00014 0.00803 0.00779 -1.15121 D15 3.10094 0.00003 -0.00107 0.00438 0.00327 3.10420 D16 3.10094 0.00003 -0.00107 0.00438 0.00327 3.10420 D17 0.98621 -0.00006 -0.00031 0.00452 0.00416 0.99036 D18 -1.03704 -0.00021 -0.00125 0.00086 -0.00036 -1.03740 D19 -1.15900 0.00017 -0.00014 0.00803 0.00779 -1.15121 D20 3.00946 0.00008 0.00063 0.00818 0.00868 3.01813 D21 0.98621 -0.00006 -0.00031 0.00452 0.00416 0.99036 D22 -0.95573 -0.00026 0.00090 -0.00789 -0.00689 -0.96263 D23 -3.10094 -0.00003 0.00107 -0.00438 -0.00327 -3.10420 D24 1.15900 -0.00017 0.00014 -0.00803 -0.00779 1.15121 D25 1.15900 -0.00017 0.00014 -0.00803 -0.00779 1.15121 D26 -0.98621 0.00006 0.00031 -0.00452 -0.00416 -0.99036 D27 -3.00946 -0.00008 -0.00063 -0.00818 -0.00868 -3.01813 D28 -3.10094 -0.00003 0.00107 -0.00438 -0.00327 -3.10420 D29 1.03704 0.00021 0.00125 -0.00086 0.00036 1.03740 D30 -0.98621 0.00006 0.00031 -0.00452 -0.00416 -0.99036 D31 -1.60436 -0.00013 -0.00310 0.00076 -0.00236 -1.60671 D32 0.26951 -0.00065 -0.01216 -0.00413 -0.01638 0.25313 D33 2.91111 0.00071 0.01071 0.00620 0.01700 2.92811 D34 1.24750 0.00024 0.01421 0.00087 0.01514 1.26263 D35 3.12136 -0.00029 0.00516 -0.00402 0.00111 3.12247 D36 -0.52022 0.00108 0.02802 0.00631 0.03449 -0.48573 D37 1.60436 0.00013 0.00310 -0.00076 0.00236 1.60671 D38 -2.91111 -0.00071 -0.01071 -0.00620 -0.01700 -2.92811 D39 -0.26951 0.00065 0.01216 0.00413 0.01638 -0.25313 D40 -1.24750 -0.00024 -0.01421 -0.00087 -0.01514 -1.26263 D41 0.52022 -0.00108 -0.02802 -0.00631 -0.03449 0.48573 D42 -3.12136 0.00029 -0.00516 0.00402 -0.00111 -3.12247 Item Value Threshold Converged? Maximum Force 0.003928 0.000450 NO RMS Force 0.000954 0.000300 NO Maximum Displacement 0.028133 0.001800 NO RMS Displacement 0.009761 0.001200 NO Predicted change in Energy=-2.511929D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252905 1.449234 0.000000 2 1 0 -1.252325 1.848026 0.000000 3 6 0 0.293154 1.060217 1.206221 4 1 0 -0.167452 1.366511 2.126928 5 1 0 1.342492 0.846361 1.272255 6 6 0 0.293154 1.060217 -1.206221 7 1 0 1.342492 0.846361 -1.272255 8 1 0 -0.167452 1.366511 -2.126928 9 6 0 0.252905 -1.449234 0.000000 10 1 0 1.252325 -1.848026 0.000000 11 6 0 -0.293154 -1.060217 -1.206221 12 1 0 0.167452 -1.366511 -2.126928 13 1 0 -1.342492 -0.846361 -1.272255 14 6 0 -0.293154 -1.060217 1.206221 15 1 0 -1.342492 -0.846361 1.272255 16 1 0 0.167452 -1.366511 2.126928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076046 0.000000 3 C 1.380031 2.112846 0.000000 4 H 2.130251 2.435699 1.074093 0.000000 5 H 2.127765 3.058601 1.072942 1.811340 0.000000 6 C 1.380031 2.112846 2.412442 3.378736 2.699942 7 H 2.127765 3.058601 2.699942 3.755654 2.544511 8 H 2.130251 2.435699 3.378736 4.253856 3.755654 9 C 2.942272 3.624589 2.784589 3.553722 2.841759 10 H 3.624589 4.464760 3.291331 4.107656 2.981022 11 C 2.784589 3.291331 3.264947 4.124887 3.528913 12 H 3.553722 4.107656 4.124887 5.067234 4.222792 13 H 2.841759 2.981022 3.528913 4.222792 4.068045 14 C 2.784589 3.291331 2.200000 2.598559 2.512915 15 H 2.841759 2.981022 2.512915 2.647260 3.174028 16 H 3.553722 4.107656 2.598559 2.753465 2.647260 6 7 8 9 10 6 C 0.000000 7 H 1.072942 0.000000 8 H 1.074093 1.811340 0.000000 9 C 2.784589 2.841759 3.553722 0.000000 10 H 3.291331 2.981022 4.107656 1.076046 0.000000 11 C 2.200000 2.512915 2.598559 1.380031 2.112846 12 H 2.598559 2.647260 2.753465 2.130251 2.435699 13 H 2.512915 3.174028 2.647260 2.127765 3.058601 14 C 3.264947 3.528913 4.124887 1.380031 2.112846 15 H 3.528913 4.068045 4.222792 2.127765 3.058601 16 H 4.124887 4.222792 5.067234 2.130251 2.435699 11 12 13 14 15 11 C 0.000000 12 H 1.074093 0.000000 13 H 1.072942 1.811340 0.000000 14 C 2.412442 3.378736 2.699942 0.000000 15 H 2.699942 3.755654 2.544511 1.072942 0.000000 16 H 3.378736 4.253856 3.755654 1.074093 1.811340 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276114 1.444992 0.000000 2 1 0 -1.281801 1.827705 0.000000 3 6 0 0.276114 1.064782 1.206221 4 1 0 -0.189345 1.363650 2.126928 5 1 0 1.328746 0.867782 1.272255 6 6 0 0.276114 1.064782 -1.206221 7 1 0 1.328746 0.867782 -1.272255 8 1 0 -0.189345 1.363650 -2.126928 9 6 0 0.276114 -1.444992 0.000000 10 1 0 1.281801 -1.827705 0.000000 11 6 0 -0.276114 -1.064782 -1.206221 12 1 0 0.189345 -1.363650 -2.126928 13 1 0 -1.328746 -0.867782 -1.272255 14 6 0 -0.276114 -1.064782 1.206221 15 1 0 -1.328746 -0.867782 1.272255 16 1 0 0.189345 -1.363650 2.126928 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5713735 3.6658591 2.3342147 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8682772936 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.26D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chair_ts_(b).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000246 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=4861258. 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) = -231.615172781 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0021 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 -0.000275293 0.000546710 0.000000000 2 1 0.000096124 0.000038003 0.000000000 3 6 -0.002969295 -0.010967107 0.001210729 4 1 0.000080527 -0.000161317 0.000279988 5 1 -0.000052818 0.000065215 0.000034566 6 6 -0.002969295 -0.010967107 -0.001210729 7 1 -0.000052818 0.000065215 -0.000034566 8 1 0.000080527 -0.000161317 -0.000279988 9 6 0.000275293 -0.000546710 0.000000000 10 1 -0.000096124 -0.000038003 0.000000000 11 6 0.002969295 0.010967107 -0.001210729 12 1 -0.000080527 0.000161317 -0.000279988 13 1 0.000052818 -0.000065215 -0.000034566 14 6 0.002969295 0.010967107 0.001210729 15 1 0.000052818 -0.000065215 0.000034566 16 1 -0.000080527 0.000161317 0.000279988 ------------------------------------------------------------------- Cartesian Forces: Max 0.010967107 RMS 0.003302421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011189131 RMS 0.001719310 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.19D-04 DEPred=-2.51D-04 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 8.4853D-01 3.0921D-01 Trust test= 8.71D-01 RLast= 1.03D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00775 0.01674 0.02273 0.02291 0.03473 Eigenvalues --- 0.03899 0.04601 0.05967 0.05987 0.06039 Eigenvalues --- 0.06311 0.06602 0.07267 0.07511 0.07958 Eigenvalues --- 0.07982 0.07983 0.08029 0.08945 0.08983 Eigenvalues --- 0.11139 0.14411 0.15161 0.15452 0.16878 Eigenvalues --- 0.22055 0.36482 0.36482 0.36482 0.36494 Eigenvalues --- 0.36499 0.36571 0.36665 0.36695 0.36695 Eigenvalues --- 0.36695 0.43365 0.44885 0.47458 0.53543 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.27609074D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86275 0.13725 Iteration 1 RMS(Cart)= 0.00186698 RMS(Int)= 0.00000817 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000810 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000810 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.35D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03343 -0.00008 -0.00006 -0.00011 -0.00017 2.03326 R2 2.60788 0.00145 0.00148 0.00107 0.00255 2.61043 R3 2.60788 0.00145 0.00148 0.00107 0.00255 2.61043 R4 2.02974 0.00016 0.00036 -0.00001 0.00034 2.03009 R5 2.02757 -0.00006 0.00026 -0.00044 -0.00018 2.02739 R6 4.15740 -0.01119 0.00000 0.00000 0.00000 4.15740 R7 2.02757 -0.00006 0.00026 -0.00044 -0.00018 2.02739 R8 2.02974 0.00016 0.00036 -0.00001 0.00034 2.03009 R9 4.15740 -0.01119 0.00000 0.00000 0.00000 4.15740 R10 2.03343 -0.00008 -0.00006 -0.00011 -0.00017 2.03326 R11 2.60788 0.00145 0.00148 0.00107 0.00255 2.61043 R12 2.60788 0.00145 0.00148 0.00107 0.00255 2.61043 R13 2.02974 0.00016 0.00036 -0.00001 0.00034 2.03009 R14 2.02757 -0.00006 0.00026 -0.00044 -0.00018 2.02739 R15 2.02757 -0.00006 0.00026 -0.00044 -0.00018 2.02739 R16 2.02974 0.00016 0.00036 -0.00001 0.00034 2.03009 A1 2.06233 -0.00015 -0.00041 -0.00080 -0.00121 2.06112 A2 2.06233 -0.00015 -0.00041 -0.00080 -0.00121 2.06112 A3 2.12697 0.00030 0.00026 0.00194 0.00221 2.12918 A4 2.09343 0.00026 -0.00015 0.00196 0.00183 2.09526 A5 2.09089 -0.00014 -0.00051 -0.00027 -0.00075 2.09014 A6 1.73782 -0.00003 0.00101 -0.00029 0.00073 1.73854 A7 2.00808 -0.00009 -0.00118 0.00017 -0.00098 2.00710 A8 1.73206 -0.00009 0.00109 -0.00199 -0.00090 1.73116 A9 1.63938 0.00002 0.00184 -0.00202 -0.00018 1.63920 A10 2.09089 -0.00014 -0.00051 -0.00027 -0.00075 2.09014 A11 2.09343 0.00026 -0.00015 0.00196 0.00183 2.09526 A12 1.73782 -0.00003 0.00101 -0.00029 0.00073 1.73854 A13 2.00808 -0.00009 -0.00118 0.00017 -0.00098 2.00710 A14 1.63938 0.00002 0.00184 -0.00202 -0.00018 1.63920 A15 1.73206 -0.00009 0.00109 -0.00199 -0.00090 1.73116 A16 2.06233 -0.00015 -0.00041 -0.00080 -0.00121 2.06112 A17 2.06233 -0.00015 -0.00041 -0.00080 -0.00121 2.06112 A18 2.12697 0.00030 0.00026 0.00194 0.00221 2.12918 A19 1.73782 -0.00003 0.00101 -0.00029 0.00073 1.73854 A20 1.73206 -0.00009 0.00109 -0.00199 -0.00090 1.73116 A21 1.63938 0.00002 0.00184 -0.00202 -0.00018 1.63920 A22 2.09343 0.00026 -0.00015 0.00196 0.00183 2.09526 A23 2.09089 -0.00014 -0.00051 -0.00027 -0.00075 2.09014 A24 2.00808 -0.00009 -0.00118 0.00017 -0.00098 2.00710 A25 1.73782 -0.00003 0.00101 -0.00029 0.00073 1.73854 A26 1.63938 0.00002 0.00184 -0.00202 -0.00018 1.63920 A27 1.73206 -0.00009 0.00109 -0.00199 -0.00090 1.73116 A28 2.09089 -0.00014 -0.00051 -0.00027 -0.00075 2.09014 A29 2.09343 0.00026 -0.00015 0.00196 0.00183 2.09526 A30 2.00808 -0.00009 -0.00118 0.00017 -0.00098 2.00710 D1 -0.25313 0.00006 -0.00225 0.00338 0.00113 -0.25200 D2 -2.92811 0.00000 0.00233 -0.00116 0.00118 -2.92693 D3 1.60671 0.00002 -0.00032 0.00148 0.00116 1.60787 D4 -3.12247 0.00010 0.00015 0.00207 0.00222 -3.12026 D5 0.48573 0.00003 0.00473 -0.00247 0.00227 0.48800 D6 -1.26263 0.00006 0.00208 0.00017 0.00225 -1.26039 D7 2.92811 0.00000 -0.00233 0.00116 -0.00118 2.92693 D8 0.25313 -0.00006 0.00225 -0.00338 -0.00113 0.25200 D9 -1.60671 -0.00002 0.00032 -0.00148 -0.00116 -1.60787 D10 -0.48573 -0.00003 -0.00473 0.00247 -0.00227 -0.48800 D11 3.12247 -0.00010 -0.00015 -0.00207 -0.00222 3.12026 D12 1.26263 -0.00006 -0.00208 -0.00017 -0.00225 1.26039 D13 0.96263 -0.00031 -0.00095 -0.00188 -0.00282 0.95980 D14 -1.15121 -0.00017 -0.00107 -0.00107 -0.00214 -1.15335 D15 3.10420 -0.00006 -0.00045 -0.00050 -0.00095 3.10326 D16 3.10420 -0.00006 -0.00045 -0.00050 -0.00095 3.10326 D17 0.99036 0.00008 -0.00057 0.00031 -0.00026 0.99011 D18 -1.03740 0.00018 0.00005 0.00088 0.00093 -1.03647 D19 -1.15121 -0.00017 -0.00107 -0.00107 -0.00214 -1.15335 D20 3.01813 -0.00003 -0.00119 -0.00026 -0.00145 3.01669 D21 0.99036 0.00008 -0.00057 0.00031 -0.00026 0.99011 D22 -0.96263 0.00031 0.00095 0.00188 0.00282 -0.95980 D23 -3.10420 0.00006 0.00045 0.00050 0.00095 -3.10326 D24 1.15121 0.00017 0.00107 0.00107 0.00214 1.15335 D25 1.15121 0.00017 0.00107 0.00107 0.00214 1.15335 D26 -0.99036 -0.00008 0.00057 -0.00031 0.00026 -0.99011 D27 -3.01813 0.00003 0.00119 0.00026 0.00145 -3.01669 D28 -3.10420 0.00006 0.00045 0.00050 0.00095 -3.10326 D29 1.03740 -0.00018 -0.00005 -0.00088 -0.00093 1.03647 D30 -0.99036 -0.00008 0.00057 -0.00031 0.00026 -0.99011 D31 -1.60671 -0.00002 0.00032 -0.00148 -0.00116 -1.60787 D32 0.25313 -0.00006 0.00225 -0.00338 -0.00113 0.25200 D33 2.92811 0.00000 -0.00233 0.00116 -0.00118 2.92693 D34 1.26263 -0.00006 -0.00208 -0.00017 -0.00225 1.26039 D35 3.12247 -0.00010 -0.00015 -0.00207 -0.00222 3.12026 D36 -0.48573 -0.00003 -0.00473 0.00247 -0.00227 -0.48800 D37 1.60671 0.00002 -0.00032 0.00148 0.00116 1.60787 D38 -2.92811 0.00000 0.00233 -0.00116 0.00118 -2.92693 D39 -0.25313 0.00006 -0.00225 0.00338 0.00113 -0.25200 D40 -1.26263 0.00006 0.00208 0.00017 0.00225 -1.26039 D41 0.48573 0.00003 0.00473 -0.00247 0.00227 0.48800 D42 -3.12247 0.00010 0.00015 0.00207 0.00222 -3.12026 Item Value Threshold Converged? Maximum Force 0.001451 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.005079 0.001800 NO RMS Displacement 0.001867 0.001200 NO Predicted change in Energy=-1.296358D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252117 1.449979 0.000000 2 1 0 -1.251160 1.849469 0.000000 3 6 0 0.292672 1.060350 1.208141 4 1 0 -0.168066 1.365475 2.129383 5 1 0 1.341928 0.846811 1.274943 6 6 0 0.292672 1.060350 -1.208141 7 1 0 1.341928 0.846811 -1.274943 8 1 0 -0.168066 1.365475 -2.129383 9 6 0 0.252117 -1.449979 0.000000 10 1 0 1.251160 -1.849469 0.000000 11 6 0 -0.292672 -1.060350 -1.208141 12 1 0 0.168066 -1.365475 -2.129383 13 1 0 -1.341928 -0.846811 -1.274943 14 6 0 -0.292672 -1.060350 1.208141 15 1 0 -1.341928 -0.846811 1.274943 16 1 0 0.168066 -1.365475 2.129383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075955 0.000000 3 C 1.381380 2.113228 0.000000 4 H 2.132716 2.437543 1.074275 0.000000 5 H 2.128443 3.058580 1.072846 1.810845 0.000000 6 C 1.381380 2.113228 2.416282 3.382964 2.704116 7 H 2.128443 3.058580 2.704116 3.760124 2.549886 8 H 2.132716 2.437543 3.382964 4.258766 3.760124 9 C 2.943469 3.625769 2.786217 3.554941 2.844013 10 H 3.625769 4.465843 3.293229 4.109056 2.983898 11 C 2.786217 3.293229 3.267785 4.127859 3.531981 12 H 3.554941 4.109056 4.127859 5.070321 4.226298 13 H 2.844013 2.983898 3.531981 4.226298 4.071039 14 C 2.786217 3.293229 2.200000 2.597853 2.512696 15 H 2.844013 2.983898 2.512696 2.646172 3.173552 16 H 3.554941 4.109056 2.597853 2.751558 2.646172 6 7 8 9 10 6 C 0.000000 7 H 1.072846 0.000000 8 H 1.074275 1.810845 0.000000 9 C 2.786217 2.844013 3.554941 0.000000 10 H 3.293229 2.983898 4.109056 1.075955 0.000000 11 C 2.200000 2.512696 2.597853 1.381380 2.113228 12 H 2.597853 2.646172 2.751558 2.132716 2.437543 13 H 2.512696 3.173552 2.646172 2.128443 3.058580 14 C 3.267785 3.531981 4.127859 1.381380 2.113228 15 H 3.531981 4.071039 4.226298 2.128443 3.058580 16 H 4.127859 4.226298 5.070321 2.132716 2.437543 11 12 13 14 15 11 C 0.000000 12 H 1.074275 0.000000 13 H 1.072846 1.810845 0.000000 14 C 2.416282 3.382964 2.704116 0.000000 15 H 2.704116 3.760124 2.549886 1.072846 0.000000 16 H 3.382964 4.258766 3.760124 1.074275 1.810845 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275506 1.445717 0.000000 2 1 0 -1.280872 1.829018 0.000000 3 6 0 0.275506 1.064940 1.208141 4 1 0 -0.190101 1.362582 2.129383 5 1 0 1.328074 0.868376 1.274943 6 6 0 0.275506 1.064940 -1.208141 7 1 0 1.328074 0.868376 -1.274943 8 1 0 -0.190101 1.362582 -2.129383 9 6 0 0.275506 -1.445717 0.000000 10 1 0 1.280872 -1.829018 0.000000 11 6 0 -0.275506 -1.064940 -1.208141 12 1 0 0.190101 -1.362582 -2.129383 13 1 0 -1.328074 -0.868376 -1.274943 14 6 0 -0.275506 -1.064940 1.208141 15 1 0 -1.328074 -0.868376 1.274943 16 1 0 0.190101 -1.362582 2.129383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5607169 3.6649683 2.3303437 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7239219254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.29D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chair_ts_(b).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000044 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.615184974 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0022 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 0.000027373 0.000106959 0.000000000 2 1 -0.000019872 0.000035055 0.000000000 3 6 -0.003050553 -0.010881604 -0.000134607 4 1 -0.000025379 -0.000021573 -0.000033375 5 1 0.000050431 -0.000006411 0.000017411 6 6 -0.003050553 -0.010881604 0.000134607 7 1 0.000050431 -0.000006411 -0.000017411 8 1 -0.000025379 -0.000021573 0.000033375 9 6 -0.000027373 -0.000106959 0.000000000 10 1 0.000019872 -0.000035055 0.000000000 11 6 0.003050553 0.010881604 0.000134607 12 1 0.000025379 0.000021573 0.000033375 13 1 -0.000050431 0.000006411 -0.000017411 14 6 0.003050553 0.010881604 -0.000134607 15 1 -0.000050431 0.000006411 0.000017411 16 1 0.000025379 0.000021573 -0.000033375 ------------------------------------------------------------------- Cartesian Forces: Max 0.010881604 RMS 0.003262736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011251887 RMS 0.001696708 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.22D-05 DEPred=-1.30D-05 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-02 DXNew= 8.4853D-01 4.1083D-02 Trust test= 9.41D-01 RLast= 1.37D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00775 0.01655 0.02273 0.02276 0.03467 Eigenvalues --- 0.04001 0.04597 0.05938 0.05959 0.05980 Eigenvalues --- 0.06036 0.06604 0.07263 0.07508 0.07952 Eigenvalues --- 0.07988 0.07989 0.08034 0.08949 0.09069 Eigenvalues --- 0.11139 0.15164 0.15405 0.15451 0.16895 Eigenvalues --- 0.22054 0.36482 0.36482 0.36482 0.36491 Eigenvalues --- 0.36499 0.36574 0.36695 0.36695 0.36695 Eigenvalues --- 0.36776 0.43364 0.44901 0.47458 0.57414 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.25523168D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90969 0.07858 0.01172 Iteration 1 RMS(Cart)= 0.00030682 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000070 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.64D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03326 0.00003 0.00001 0.00006 0.00007 2.03333 R2 2.61043 -0.00011 -0.00010 0.00000 -0.00011 2.61032 R3 2.61043 -0.00011 -0.00010 0.00000 -0.00011 2.61032 R4 2.03009 -0.00002 0.00000 -0.00004 -0.00004 2.03005 R5 2.02739 0.00005 0.00004 0.00010 0.00014 2.02752 R6 4.15740 -0.01125 0.00000 0.00000 0.00000 4.15740 R7 2.02739 0.00005 0.00004 0.00010 0.00014 2.02752 R8 2.03009 -0.00002 0.00000 -0.00004 -0.00004 2.03005 R9 4.15740 -0.01125 0.00000 0.00000 0.00000 4.15740 R10 2.03326 0.00003 0.00001 0.00006 0.00007 2.03333 R11 2.61043 -0.00011 -0.00010 0.00000 -0.00011 2.61032 R12 2.61043 -0.00011 -0.00010 0.00000 -0.00011 2.61032 R13 2.03009 -0.00002 0.00000 -0.00004 -0.00004 2.03005 R14 2.02739 0.00005 0.00004 0.00010 0.00014 2.02752 R15 2.02739 0.00005 0.00004 0.00010 0.00014 2.02752 R16 2.03009 -0.00002 0.00000 -0.00004 -0.00004 2.03005 A1 2.06112 0.00003 0.00007 0.00006 0.00014 2.06126 A2 2.06112 0.00003 0.00007 0.00006 0.00014 2.06126 A3 2.12918 -0.00007 -0.00018 -0.00019 -0.00036 2.12881 A4 2.09526 -0.00004 -0.00018 -0.00004 -0.00022 2.09504 A5 2.09014 0.00003 0.00002 0.00015 0.00018 2.09031 A6 1.73854 0.00003 0.00002 0.00033 0.00036 1.73890 A7 2.00710 0.00001 -0.00001 0.00002 0.00001 2.00711 A8 1.73116 -0.00001 0.00017 -0.00039 -0.00021 1.73095 A9 1.63920 -0.00003 0.00017 -0.00025 -0.00008 1.63912 A10 2.09014 0.00003 0.00002 0.00015 0.00018 2.09031 A11 2.09526 -0.00004 -0.00018 -0.00004 -0.00022 2.09504 A12 1.73854 0.00003 0.00002 0.00033 0.00036 1.73890 A13 2.00710 0.00001 -0.00001 0.00002 0.00001 2.00711 A14 1.63920 -0.00003 0.00017 -0.00025 -0.00008 1.63912 A15 1.73116 -0.00001 0.00017 -0.00039 -0.00021 1.73095 A16 2.06112 0.00003 0.00007 0.00006 0.00014 2.06126 A17 2.06112 0.00003 0.00007 0.00006 0.00014 2.06126 A18 2.12918 -0.00007 -0.00018 -0.00019 -0.00036 2.12881 A19 1.73854 0.00003 0.00002 0.00033 0.00036 1.73890 A20 1.73116 -0.00001 0.00017 -0.00039 -0.00021 1.73095 A21 1.63920 -0.00003 0.00017 -0.00025 -0.00008 1.63912 A22 2.09526 -0.00004 -0.00018 -0.00004 -0.00022 2.09504 A23 2.09014 0.00003 0.00002 0.00015 0.00018 2.09031 A24 2.00710 0.00001 -0.00001 0.00002 0.00001 2.00711 A25 1.73854 0.00003 0.00002 0.00033 0.00036 1.73890 A26 1.63920 -0.00003 0.00017 -0.00025 -0.00008 1.63912 A27 1.73116 -0.00001 0.00017 -0.00039 -0.00021 1.73095 A28 2.09014 0.00003 0.00002 0.00015 0.00018 2.09031 A29 2.09526 -0.00004 -0.00018 -0.00004 -0.00022 2.09504 A30 2.00710 0.00001 -0.00001 0.00002 0.00001 2.00711 D1 -0.25200 0.00001 -0.00029 0.00060 0.00031 -0.25169 D2 -2.92693 0.00000 0.00009 0.00029 0.00038 -2.92655 D3 1.60787 0.00001 -0.00013 0.00034 0.00020 1.60807 D4 -3.12026 0.00004 -0.00019 0.00085 0.00066 -3.11960 D5 0.48800 0.00003 0.00020 0.00053 0.00073 0.48873 D6 -1.26039 0.00004 -0.00003 0.00058 0.00056 -1.25983 D7 2.92693 0.00000 -0.00009 -0.00029 -0.00038 2.92655 D8 0.25200 -0.00001 0.00029 -0.00060 -0.00031 0.25169 D9 -1.60787 -0.00001 0.00013 -0.00034 -0.00020 -1.60807 D10 -0.48800 -0.00003 -0.00020 -0.00053 -0.00073 -0.48873 D11 3.12026 -0.00004 0.00019 -0.00085 -0.00066 3.11960 D12 1.26039 -0.00004 0.00003 -0.00058 -0.00056 1.25983 D13 0.95980 0.00006 0.00017 -0.00002 0.00016 0.95996 D14 -1.15335 0.00002 0.00010 -0.00017 -0.00007 -1.15342 D15 3.10326 0.00002 0.00005 -0.00008 -0.00003 3.10322 D16 3.10326 0.00002 0.00005 -0.00008 -0.00003 3.10322 D17 0.99011 -0.00001 -0.00003 -0.00024 -0.00026 0.98985 D18 -1.03647 -0.00001 -0.00008 -0.00014 -0.00022 -1.03670 D19 -1.15335 0.00002 0.00010 -0.00017 -0.00007 -1.15342 D20 3.01669 -0.00001 0.00003 -0.00033 -0.00030 3.01639 D21 0.99011 -0.00001 -0.00003 -0.00024 -0.00026 0.98985 D22 -0.95980 -0.00006 -0.00017 0.00002 -0.00016 -0.95996 D23 -3.10326 -0.00002 -0.00005 0.00008 0.00003 -3.10322 D24 1.15335 -0.00002 -0.00010 0.00017 0.00007 1.15342 D25 1.15335 -0.00002 -0.00010 0.00017 0.00007 1.15342 D26 -0.99011 0.00001 0.00003 0.00024 0.00026 -0.98985 D27 -3.01669 0.00001 -0.00003 0.00033 0.00030 -3.01639 D28 -3.10326 -0.00002 -0.00005 0.00008 0.00003 -3.10322 D29 1.03647 0.00001 0.00008 0.00014 0.00022 1.03670 D30 -0.99011 0.00001 0.00003 0.00024 0.00026 -0.98985 D31 -1.60787 -0.00001 0.00013 -0.00034 -0.00020 -1.60807 D32 0.25200 -0.00001 0.00029 -0.00060 -0.00031 0.25169 D33 2.92693 0.00000 -0.00009 -0.00029 -0.00038 2.92655 D34 1.26039 -0.00004 0.00003 -0.00058 -0.00056 1.25983 D35 3.12026 -0.00004 0.00019 -0.00085 -0.00066 3.11960 D36 -0.48800 -0.00003 -0.00020 -0.00053 -0.00073 -0.48873 D37 1.60787 0.00001 -0.00013 0.00034 0.00020 1.60807 D38 -2.92693 0.00000 0.00009 0.00029 0.00038 -2.92655 D39 -0.25200 0.00001 -0.00029 0.00060 0.00031 -0.25169 D40 -1.26039 0.00004 -0.00003 0.00058 0.00056 -1.25983 D41 0.48800 0.00003 0.00020 0.00053 0.00073 0.48873 D42 -3.12026 0.00004 -0.00019 0.00085 0.00066 -3.11960 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001399 0.001800 YES RMS Displacement 0.000307 0.001200 YES Predicted change in Energy=-3.090325D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3814 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3814 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0743 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0728 -DE/DX = 0.0001 ! ! R6 R(3,14) 2.2 -DE/DX = -0.0113 ! ! R7 R(6,7) 1.0728 -DE/DX = 0.0001 ! ! R8 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R9 R(6,11) 2.2 -DE/DX = -0.0113 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3814 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3814 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.0743 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0728 -DE/DX = 0.0001 ! ! R15 R(14,15) 1.0728 -DE/DX = 0.0001 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.0936 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.0936 -DE/DX = 0.0 ! ! A3 A(3,1,6) 121.993 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 120.0494 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.756 -DE/DX = 0.0 ! ! A6 A(1,3,14) 99.6111 -DE/DX = 0.0 ! ! A7 A(4,3,5) 114.9981 -DE/DX = 0.0 ! ! A8 A(4,3,14) 99.1883 -DE/DX = 0.0 ! ! A9 A(5,3,14) 93.9192 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.756 -DE/DX = 0.0 ! ! A11 A(1,6,8) 120.0494 -DE/DX = 0.0 ! ! A12 A(1,6,11) 99.6111 -DE/DX = 0.0 ! ! A13 A(7,6,8) 114.9981 -DE/DX = 0.0 ! ! A14 A(7,6,11) 93.9192 -DE/DX = 0.0 ! ! A15 A(8,6,11) 99.1883 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.0936 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.0936 -DE/DX = 0.0 ! ! A18 A(11,9,14) 121.993 -DE/DX = -0.0001 ! ! A19 A(6,11,9) 99.6111 -DE/DX = 0.0 ! ! A20 A(6,11,12) 99.1883 -DE/DX = 0.0 ! ! A21 A(6,11,13) 93.9192 -DE/DX = 0.0 ! ! A22 A(9,11,12) 120.0494 -DE/DX = 0.0 ! ! A23 A(9,11,13) 119.756 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.9981 -DE/DX = 0.0 ! ! A25 A(3,14,9) 99.6111 -DE/DX = 0.0 ! ! A26 A(3,14,15) 93.9192 -DE/DX = 0.0 ! ! A27 A(3,14,16) 99.1883 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.756 -DE/DX = 0.0 ! ! A29 A(9,14,16) 120.0494 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.9981 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -14.4386 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -167.7009 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 92.124 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -178.7775 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 27.9602 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -72.2149 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 167.7009 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 14.4386 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -92.124 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -27.9602 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 178.7775 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 72.2149 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.9926 -DE/DX = 0.0001 ! ! D14 D(1,3,14,15) -66.082 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.8035 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.8035 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.7289 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -59.3856 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -66.082 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 172.8434 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.7289 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.9926 -DE/DX = -0.0001 ! ! D23 D(1,6,11,12) -177.8035 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 66.082 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 66.082 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.7289 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -172.8434 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.8035 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 59.3856 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.7289 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -92.124 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 14.4386 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 167.7009 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 72.2149 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 178.7775 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -27.9602 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 92.124 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -167.7009 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -14.4386 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -72.2149 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 27.9602 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -178.7775 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252117 1.449979 0.000000 2 1 0 -1.251160 1.849469 0.000000 3 6 0 0.292672 1.060350 1.208141 4 1 0 -0.168066 1.365475 2.129383 5 1 0 1.341928 0.846811 1.274943 6 6 0 0.292672 1.060350 -1.208141 7 1 0 1.341928 0.846811 -1.274943 8 1 0 -0.168066 1.365475 -2.129383 9 6 0 0.252117 -1.449979 0.000000 10 1 0 1.251160 -1.849469 0.000000 11 6 0 -0.292672 -1.060350 -1.208141 12 1 0 0.168066 -1.365475 -2.129383 13 1 0 -1.341928 -0.846811 -1.274943 14 6 0 -0.292672 -1.060350 1.208141 15 1 0 -1.341928 -0.846811 1.274943 16 1 0 0.168066 -1.365475 2.129383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075955 0.000000 3 C 1.381380 2.113228 0.000000 4 H 2.132716 2.437543 1.074275 0.000000 5 H 2.128443 3.058580 1.072846 1.810845 0.000000 6 C 1.381380 2.113228 2.416282 3.382964 2.704116 7 H 2.128443 3.058580 2.704116 3.760124 2.549886 8 H 2.132716 2.437543 3.382964 4.258766 3.760124 9 C 2.943469 3.625769 2.786217 3.554941 2.844013 10 H 3.625769 4.465843 3.293229 4.109056 2.983898 11 C 2.786217 3.293229 3.267785 4.127859 3.531981 12 H 3.554941 4.109056 4.127859 5.070321 4.226298 13 H 2.844013 2.983898 3.531981 4.226298 4.071039 14 C 2.786217 3.293229 2.200000 2.597853 2.512696 15 H 2.844013 2.983898 2.512696 2.646172 3.173552 16 H 3.554941 4.109056 2.597853 2.751558 2.646172 6 7 8 9 10 6 C 0.000000 7 H 1.072846 0.000000 8 H 1.074275 1.810845 0.000000 9 C 2.786217 2.844013 3.554941 0.000000 10 H 3.293229 2.983898 4.109056 1.075955 0.000000 11 C 2.200000 2.512696 2.597853 1.381380 2.113228 12 H 2.597853 2.646172 2.751558 2.132716 2.437543 13 H 2.512696 3.173552 2.646172 2.128443 3.058580 14 C 3.267785 3.531981 4.127859 1.381380 2.113228 15 H 3.531981 4.071039 4.226298 2.128443 3.058580 16 H 4.127859 4.226298 5.070321 2.132716 2.437543 11 12 13 14 15 11 C 0.000000 12 H 1.074275 0.000000 13 H 1.072846 1.810845 0.000000 14 C 2.416282 3.382964 2.704116 0.000000 15 H 2.704116 3.760124 2.549886 1.072846 0.000000 16 H 3.382964 4.258766 3.760124 1.074275 1.810845 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275506 1.445717 0.000000 2 1 0 -1.280872 1.829018 0.000000 3 6 0 0.275506 1.064940 1.208141 4 1 0 -0.190101 1.362582 2.129383 5 1 0 1.328074 0.868376 1.274943 6 6 0 0.275506 1.064940 -1.208141 7 1 0 1.328074 0.868376 -1.274943 8 1 0 -0.190101 1.362582 -2.129383 9 6 0 0.275506 -1.445717 0.000000 10 1 0 1.280872 -1.829018 0.000000 11 6 0 -0.275506 -1.064940 -1.208141 12 1 0 0.190101 -1.362582 -2.129383 13 1 0 -1.328074 -0.868376 -1.274943 14 6 0 -0.275506 -1.064940 1.208141 15 1 0 -1.328074 -0.868376 1.274943 16 1 0 0.190101 -1.362582 2.129383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5607169 3.6649683 2.3303437 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17053 -11.16988 -11.16963 -11.16938 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08955 -1.03940 -0.94007 -0.87944 Alpha occ. eigenvalues -- -0.75811 -0.74725 -0.65311 -0.63691 -0.60335 Alpha occ. eigenvalues -- -0.57883 -0.52967 -0.51250 -0.50415 -0.49616 Alpha occ. eigenvalues -- -0.47975 -0.30267 -0.30059 Alpha virt. eigenvalues -- 0.15805 0.16895 0.28184 0.28804 0.31318 Alpha virt. eigenvalues -- 0.31963 0.32719 0.32986 0.37696 0.38171 Alpha virt. eigenvalues -- 0.38740 0.38752 0.41744 0.53955 0.53995 Alpha virt. eigenvalues -- 0.58243 0.58633 0.87527 0.88080 0.88569 Alpha virt. eigenvalues -- 0.93216 0.98201 0.99652 1.06230 1.07145 Alpha virt. eigenvalues -- 1.07223 1.08344 1.11644 1.13242 1.18317 Alpha virt. eigenvalues -- 1.24306 1.30010 1.30327 1.31634 1.33887 Alpha virt. eigenvalues -- 1.34743 1.38115 1.40402 1.41085 1.43302 Alpha virt. eigenvalues -- 1.46206 1.51083 1.60776 1.64761 1.65665 Alpha virt. eigenvalues -- 1.75774 1.86347 1.97305 2.23392 2.26177 Alpha virt. eigenvalues -- 2.66219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272798 0.405870 0.441358 -0.046077 -0.051689 0.441358 2 H 0.405870 0.464266 -0.040910 -0.002137 0.002196 -0.040910 3 C 0.441358 -0.040910 5.304089 0.389715 0.397102 -0.105908 4 H -0.046077 -0.002137 0.389715 0.470868 -0.023623 0.003059 5 H -0.051689 0.002196 0.397102 -0.023623 0.469735 0.000588 6 C 0.441358 -0.040910 -0.105908 0.003059 0.000588 5.304089 7 H -0.051689 0.002196 0.000588 -0.000016 0.001814 0.397102 8 H -0.046077 -0.002137 0.003059 -0.000058 -0.000016 0.389715 9 C -0.038593 0.000027 -0.036340 0.000512 -0.003743 -0.036340 10 H 0.000027 0.000003 0.000132 -0.000007 0.000267 0.000132 11 C -0.036340 0.000132 -0.016818 0.000123 0.000322 0.096325 12 H 0.000512 -0.000007 0.000123 0.000000 -0.000005 -0.006561 13 H -0.003743 0.000267 0.000322 -0.000005 0.000002 -0.011851 14 C -0.036340 0.000132 0.096325 -0.006561 -0.011851 -0.016818 15 H -0.003743 0.000267 -0.011851 -0.000246 0.000524 0.000322 16 H 0.000512 -0.000007 -0.006561 -0.000047 -0.000246 0.000123 7 8 9 10 11 12 1 C -0.051689 -0.046077 -0.038593 0.000027 -0.036340 0.000512 2 H 0.002196 -0.002137 0.000027 0.000003 0.000132 -0.000007 3 C 0.000588 0.003059 -0.036340 0.000132 -0.016818 0.000123 4 H -0.000016 -0.000058 0.000512 -0.000007 0.000123 0.000000 5 H 0.001814 -0.000016 -0.003743 0.000267 0.000322 -0.000005 6 C 0.397102 0.389715 -0.036340 0.000132 0.096325 -0.006561 7 H 0.469735 -0.023623 -0.003743 0.000267 -0.011851 -0.000246 8 H -0.023623 0.470868 0.000512 -0.000007 -0.006561 -0.000047 9 C -0.003743 0.000512 5.272798 0.405870 0.441358 -0.046077 10 H 0.000267 -0.000007 0.405870 0.464266 -0.040910 -0.002137 11 C -0.011851 -0.006561 0.441358 -0.040910 5.304089 0.389715 12 H -0.000246 -0.000047 -0.046077 -0.002137 0.389715 0.470868 13 H 0.000524 -0.000246 -0.051689 0.002196 0.397102 -0.023623 14 C 0.000322 0.000123 0.441358 -0.040910 -0.105908 0.003059 15 H 0.000002 -0.000005 -0.051689 0.002196 0.000588 -0.000016 16 H -0.000005 0.000000 -0.046077 -0.002137 0.003059 -0.000058 13 14 15 16 1 C -0.003743 -0.036340 -0.003743 0.000512 2 H 0.000267 0.000132 0.000267 -0.000007 3 C 0.000322 0.096325 -0.011851 -0.006561 4 H -0.000005 -0.006561 -0.000246 -0.000047 5 H 0.000002 -0.011851 0.000524 -0.000246 6 C -0.011851 -0.016818 0.000322 0.000123 7 H 0.000524 0.000322 0.000002 -0.000005 8 H -0.000246 0.000123 -0.000005 0.000000 9 C -0.051689 0.441358 -0.051689 -0.046077 10 H 0.002196 -0.040910 0.002196 -0.002137 11 C 0.397102 -0.105908 0.000588 0.003059 12 H -0.023623 0.003059 -0.000016 -0.000058 13 H 0.469735 0.000588 0.001814 -0.000016 14 C 0.000588 5.304089 0.397102 0.389715 15 H 0.001814 0.397102 0.469735 -0.023623 16 H -0.000016 0.389715 -0.023623 0.470868 Mulliken charges: 1 1 C -0.248146 2 H 0.210750 3 C -0.414427 4 H 0.214501 5 H 0.218624 6 C -0.414427 7 H 0.218624 8 H 0.214501 9 C -0.248146 10 H 0.210750 11 C -0.414427 12 H 0.214501 13 H 0.218624 14 C -0.414427 15 H 0.218624 16 H 0.214501 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037396 3 C 0.018698 6 C 0.018698 9 C -0.037396 11 C 0.018698 14 C 0.018698 Electronic spatial extent (au): = 594.6151 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= -36.6907 YY= -43.8971 ZZ= -35.6173 XY= -2.0512 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0444 YY= -5.1621 ZZ= 3.1177 XY= -2.0512 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.4383 YYYY= -440.5149 ZZZZ= -307.7771 XXXY= -5.6601 XXXZ= 0.0000 YYYX= -17.7241 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -79.2110 XXZZ= -68.9679 YYZZ= -116.1828 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.0987 N-N= 2.277239219254D+02 E-N=-9.937203826180D+02 KE= 2.311155561928D+02 Symmetry AG KE= 7.469756721872D+01 Symmetry BG KE= 3.950931379302D+01 Symmetry AU KE= 4.126196476261D+01 Symmetry BU KE= 7.564671041847D+01 1|1| IMPERIAL COLLEGE-CHWS-289|FOpt|RHF|3-21G|C6H10|AM2912|20-Jan-2015 |0||# opt=modredundant hf/3-21g geom=connectivity integral=grid=ultraf ine||chair_ts_(b)||0,1|C,-0.2521172867,1.4499788469,0.|H,-1.2511603059 ,1.8494694713,0.|C,0.2926719249,1.0603504782,1.208141|H,-0.1680662351, 1.3654747553,2.1293829739|H,1.3419277238,0.8468107061,1.2749432395|C,0 .2926719249,1.0603504782,-1.208141|H,1.3419277238,0.8468107061,-1.2749 432395|H,-0.1680662351,1.3654747553,-2.1293829739|C,0.2521172867,-1.44 99788469,0.|H,1.2511603059,-1.8494694713,0.|C,-0.2926719249,-1.0603504 782,-1.208141|H,0.1680662351,-1.3654747553,-2.1293829739|H,-1.34192772 38,-0.8468107061,-1.2749432395|C,-0.2926719249,-1.0603504782,1.208141| H,-1.3419277238,-0.8468107061,1.2749432395|H,0.1680662351,-1.365474755 3,2.1293829739||Version=EM64W-G09RevD.01|State=1-AG|HF=-231.615185|RMS D=3.016e-009|RMSF=3.263e-003|Dipole=0.,0.,0.|Quadrupole=1.4692723,-3.7 872314,2.3179591,-1.6107787,0.,0.|PG=C02H [SGH(C2H2),X(C4H8)]||@ THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 20 15:20:11 2015.