Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5032. 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 29-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\d\{opt ts}.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.30965 1.44821 -0.00665 H 1.32358 1.80829 -0.00104 C -0.2534 1.07015 1.21254 H 0.2161 1.37207 2.13041 H -1.31473 0.92268 1.2766 C -0.25258 1.11047 -1.20547 H -1.30127 0.89865 -1.27413 H 0.22676 1.37493 -2.12921 C -0.30965 -1.44821 -0.00665 H -1.32358 -1.80829 -0.00104 C 0.25258 -1.11047 -1.20547 H -0.22676 -1.37493 -2.12921 H 1.30127 -0.89865 -1.27413 C 0.2534 -1.07015 1.21254 H 1.31473 -0.92268 1.2766 H -0.2161 -1.37207 2.13041 Add virtual bond connecting atoms C11 and C6 Dist= 4.30D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. The following ModRedundant input section has been read: B 6 11 D B 3 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3951 estimate D2E/DX2 ! ! R3 R(1,6) 1.3665 estimate D2E/DX2 ! ! R4 R(3,4) 1.0743 estimate D2E/DX2 ! ! R5 R(3,5) 1.0734 estimate D2E/DX2 ! ! R6 R(3,14) 2.1995 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0721 estimate D2E/DX2 ! ! R8 R(6,8) 1.0738 estimate D2E/DX2 ! ! R9 R(6,11) 2.2777 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.3665 estimate D2E/DX2 ! ! R12 R(9,14) 1.3951 estimate D2E/DX2 ! ! R13 R(11,12) 1.0738 estimate D2E/DX2 ! ! R14 R(11,13) 1.0721 estimate D2E/DX2 ! ! R15 R(14,15) 1.0734 estimate D2E/DX2 ! ! R16 R(14,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8031 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.3586 estimate D2E/DX2 ! ! A3 A(3,1,6) 122.2515 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.6117 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.2359 estimate D2E/DX2 ! ! A6 A(1,3,14) 99.8287 estimate D2E/DX2 ! ! A7 A(4,3,5) 114.8174 estimate D2E/DX2 ! ! A8 A(4,3,14) 99.9497 estimate D2E/DX2 ! ! A9 A(5,3,14) 95.4017 estimate D2E/DX2 ! ! A10 A(1,6,7) 120.4957 estimate D2E/DX2 ! ! A11 A(1,6,8) 120.6752 estimate D2E/DX2 ! ! A12 A(1,6,11) 98.6124 estimate D2E/DX2 ! ! A13 A(7,6,8) 115.4827 estimate D2E/DX2 ! ! A14 A(7,6,11) 91.3917 estimate D2E/DX2 ! ! A15 A(8,6,11) 98.1146 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.3586 estimate D2E/DX2 ! ! A17 A(10,9,14) 117.8031 estimate D2E/DX2 ! ! A18 A(11,9,14) 122.2515 estimate D2E/DX2 ! ! A19 A(6,11,9) 98.6124 estimate D2E/DX2 ! ! A20 A(6,11,12) 98.1146 estimate D2E/DX2 ! ! A21 A(6,11,13) 91.3917 estimate D2E/DX2 ! ! A22 A(9,11,12) 120.6752 estimate D2E/DX2 ! ! A23 A(9,11,13) 120.4957 estimate D2E/DX2 ! ! A24 A(12,11,13) 115.4827 estimate D2E/DX2 ! ! A25 A(3,14,9) 99.8287 estimate D2E/DX2 ! ! A26 A(3,14,15) 95.4017 estimate D2E/DX2 ! ! A27 A(3,14,16) 99.9497 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.2359 estimate D2E/DX2 ! ! A29 A(9,14,16) 119.6117 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.8174 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 15.5676 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 166.1855 estimate D2E/DX2 ! ! D3 D(2,1,3,14) -91.8998 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -179.0416 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -28.4237 estimate D2E/DX2 ! ! D6 D(6,1,3,14) 73.491 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -170.1969 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -11.7795 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 93.0433 estimate D2E/DX2 ! ! D10 D(3,1,6,7) 24.4898 estimate D2E/DX2 ! ! D11 D(3,1,6,8) -177.0929 estimate D2E/DX2 ! ! D12 D(3,1,6,11) -72.2701 estimate D2E/DX2 ! ! D13 D(1,3,14,9) -55.025 estimate D2E/DX2 ! ! D14 D(1,3,14,15) 65.924 estimate D2E/DX2 ! ! D15 D(1,3,14,16) -177.6766 estimate D2E/DX2 ! ! D16 D(4,3,14,9) -177.6766 estimate D2E/DX2 ! ! D17 D(4,3,14,15) -56.7276 estimate D2E/DX2 ! ! D18 D(4,3,14,16) 59.6718 estimate D2E/DX2 ! ! D19 D(5,3,14,9) 65.924 estimate D2E/DX2 ! ! D20 D(5,3,14,15) -173.1269 estimate D2E/DX2 ! ! D21 D(5,3,14,16) -56.7276 estimate D2E/DX2 ! ! D22 D(1,6,11,9) 54.9292 estimate D2E/DX2 ! ! D23 D(1,6,11,12) 177.8039 estimate D2E/DX2 ! ! D24 D(1,6,11,13) -66.2082 estimate D2E/DX2 ! ! D25 D(7,6,11,9) -66.2082 estimate D2E/DX2 ! ! D26 D(7,6,11,12) 56.6665 estimate D2E/DX2 ! ! D27 D(7,6,11,13) 172.6544 estimate D2E/DX2 ! ! D28 D(8,6,11,9) 177.8039 estimate D2E/DX2 ! ! D29 D(8,6,11,12) -59.3215 estimate D2E/DX2 ! ! D30 D(8,6,11,13) 56.6665 estimate D2E/DX2 ! ! D31 D(10,9,11,6) 93.0433 estimate D2E/DX2 ! ! D32 D(10,9,11,12) -11.7795 estimate D2E/DX2 ! ! D33 D(10,9,11,13) -170.1969 estimate D2E/DX2 ! ! D34 D(14,9,11,6) -72.2701 estimate D2E/DX2 ! ! D35 D(14,9,11,12) -177.0929 estimate D2E/DX2 ! ! D36 D(14,9,11,13) 24.4898 estimate D2E/DX2 ! ! D37 D(10,9,14,3) -91.8998 estimate D2E/DX2 ! ! D38 D(10,9,14,15) 166.1855 estimate D2E/DX2 ! ! D39 D(10,9,14,16) 15.5676 estimate D2E/DX2 ! ! D40 D(11,9,14,3) 73.491 estimate D2E/DX2 ! ! D41 D(11,9,14,15) -28.4237 estimate D2E/DX2 ! ! D42 D(11,9,14,16) -179.0416 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309647 1.448205 -0.006649 2 1 0 1.323582 1.808285 -0.001038 3 6 0 -0.253399 1.070145 1.212538 4 1 0 0.216103 1.372069 2.130414 5 1 0 -1.314731 0.922680 1.276598 6 6 0 -0.252576 1.110468 -1.205471 7 1 0 -1.301273 0.898646 -1.274126 8 1 0 0.226762 1.374933 -2.129214 9 6 0 -0.309647 -1.448205 -0.006649 10 1 0 -1.323582 -1.808285 -0.001038 11 6 0 0.252576 -1.110468 -1.205471 12 1 0 -0.226762 -1.374933 -2.129214 13 1 0 1.301273 -0.898646 -1.274126 14 6 0 0.253399 -1.070145 1.212538 15 1 0 1.314731 -0.922680 1.276598 16 1 0 -0.216103 -1.372069 2.130414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075989 0.000000 3 C 1.395123 2.122377 0.000000 4 H 2.140464 2.441287 1.074283 0.000000 5 H 2.135767 3.062244 1.073441 1.809531 0.000000 6 C 1.366505 2.102827 2.418346 3.378790 2.706308 7 H 2.122163 3.055824 2.703877 3.757320 2.550872 8 H 2.125446 2.433093 3.389803 4.259643 3.765672 9 C 2.961878 3.643103 2.798512 3.577345 2.877153 10 H 3.643103 4.481858 3.302033 4.126544 3.015062 11 C 2.826171 3.334191 3.295126 4.158419 3.570827 12 H 3.572552 4.131051 4.140824 5.087886 4.249971 13 H 2.845616 2.991442 3.532229 4.233749 4.082510 14 C 2.798512 3.302033 2.199474 2.609271 2.536629 15 H 2.877153 3.015062 2.536629 2.683627 3.212385 16 H 3.577345 4.126544 2.609271 2.777965 2.683627 6 7 8 9 10 6 C 0.000000 7 H 1.072076 0.000000 8 H 1.073782 1.814640 0.000000 9 C 2.826171 2.845616 3.572552 0.000000 10 H 3.334191 2.991442 4.131051 1.075989 0.000000 11 C 2.277660 2.540806 2.651638 1.366505 2.102827 12 H 2.651638 2.656107 2.787014 2.125446 2.433093 13 H 2.540806 3.162831 2.656107 2.122163 3.055824 14 C 3.295126 3.532229 4.140824 1.395123 2.122377 15 H 3.570827 4.082510 4.249971 2.135767 3.062244 16 H 4.158419 4.233749 5.087886 2.140464 2.441287 11 12 13 14 15 11 C 0.000000 12 H 1.073782 0.000000 13 H 1.072076 1.814640 0.000000 14 C 2.418346 3.389803 2.703877 0.000000 15 H 2.706308 3.765672 2.550872 1.073441 0.000000 16 H 3.378790 4.259643 3.757320 1.074283 1.809531 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.029703 1.064374 -0.006873 2 1 0 -0.763428 2.106879 -0.001261 3 6 0 -1.029703 0.386177 1.212315 4 1 0 -1.018640 0.944269 2.130190 5 1 0 -1.498915 -0.577157 1.276374 6 6 0 -1.062721 0.409338 -1.205695 7 1 0 -1.471459 -0.579382 -1.274350 8 1 0 -1.015076 0.954716 -2.129438 9 6 0 1.029703 -1.064374 -0.006873 10 1 0 0.763428 -2.106879 -0.001261 11 6 0 1.062721 -0.409338 -1.205695 12 1 0 1.015076 -0.954716 -2.129438 13 1 0 1.471459 0.579382 -1.274350 14 6 0 1.029703 -0.386177 1.212315 15 1 0 1.498915 0.577157 1.276374 16 1 0 1.018640 -0.944269 2.130190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5532929 3.5853979 2.2974316 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7989122993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.73D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614175683 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17321 -11.17251 -11.16718 -11.16640 -11.15371 Alpha occ. eigenvalues -- -11.15369 -1.08747 -1.04074 -0.93753 -0.88077 Alpha occ. eigenvalues -- -0.75706 -0.74713 -0.65277 -0.63786 -0.60262 Alpha occ. eigenvalues -- -0.57999 -0.52972 -0.51458 -0.50286 -0.49489 Alpha occ. eigenvalues -- -0.47842 -0.30755 -0.29510 Alpha virt. eigenvalues -- 0.15009 0.17372 0.28213 0.28797 0.31404 Alpha virt. eigenvalues -- 0.31607 0.32690 0.32961 0.37653 0.38213 Alpha virt. eigenvalues -- 0.38715 0.38778 0.41672 0.53954 0.53999 Alpha virt. eigenvalues -- 0.58402 0.58853 0.87224 0.87745 0.88853 Alpha virt. eigenvalues -- 0.93196 0.98369 1.00131 1.05643 1.07000 Alpha virt. eigenvalues -- 1.07037 1.08063 1.11405 1.13453 1.17714 Alpha virt. eigenvalues -- 1.23797 1.30002 1.30488 1.31741 1.34036 Alpha virt. eigenvalues -- 1.34821 1.38065 1.40299 1.40851 1.43318 Alpha virt. eigenvalues -- 1.46161 1.51394 1.60623 1.63991 1.66226 Alpha virt. eigenvalues -- 1.75603 1.85015 1.96517 2.21980 2.25580 Alpha virt. eigenvalues -- 2.63535 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268360 0.405485 0.416855 -0.045683 -0.051599 0.464583 2 H 0.405485 0.463235 -0.040026 -0.002087 0.002156 -0.041213 3 C 0.416855 -0.040026 5.293103 0.388768 0.395207 -0.104427 4 H -0.045683 -0.002087 0.388768 0.473174 -0.023768 0.003053 5 H -0.051599 0.002156 0.395207 -0.023768 0.471972 0.000753 6 C 0.464583 -0.041213 -0.104427 0.003053 0.000753 5.292086 7 H -0.052193 0.002199 0.000381 -0.000010 0.001800 0.398794 8 H -0.047098 -0.002110 0.002945 -0.000057 -0.000013 0.391120 9 C -0.035103 0.000024 -0.035350 0.000488 -0.002979 -0.030488 10 H 0.000024 0.000003 0.000218 -0.000007 0.000231 0.000040 11 C -0.030488 0.000040 -0.015975 0.000120 0.000301 0.064288 12 H 0.000397 -0.000005 0.000096 0.000000 -0.000004 -0.004259 13 H -0.003498 0.000249 0.000274 -0.000004 0.000003 -0.009282 14 C -0.035350 0.000218 0.129327 -0.007567 -0.011459 -0.015975 15 H -0.002979 0.000231 -0.011459 -0.000165 0.000472 0.000301 16 H 0.000488 -0.000007 -0.007567 0.000018 -0.000165 0.000120 7 8 9 10 11 12 1 C -0.052193 -0.047098 -0.035103 0.000024 -0.030488 0.000397 2 H 0.002199 -0.002110 0.000024 0.000003 0.000040 -0.000005 3 C 0.000381 0.002945 -0.035350 0.000218 -0.015975 0.000096 4 H -0.000010 -0.000057 0.000488 -0.000007 0.000120 0.000000 5 H 0.001800 -0.000013 -0.002979 0.000231 0.000301 -0.000004 6 C 0.398794 0.391120 -0.030488 0.000040 0.064288 -0.004259 7 H 0.466241 -0.023348 -0.003498 0.000249 -0.009282 -0.000215 8 H -0.023348 0.469131 0.000397 -0.000005 -0.004259 -0.000049 9 C -0.003498 0.000397 5.268360 0.405485 0.464583 -0.047098 10 H 0.000249 -0.000005 0.405485 0.463235 -0.041213 -0.002110 11 C -0.009282 -0.004259 0.464583 -0.041213 5.292086 0.391120 12 H -0.000215 -0.000049 -0.047098 -0.002110 0.391120 0.469131 13 H 0.000443 -0.000215 -0.052193 0.002199 0.398794 -0.023348 14 C 0.000274 0.000096 0.416855 -0.040026 -0.104427 0.002945 15 H 0.000003 -0.000004 -0.051599 0.002156 0.000753 -0.000013 16 H -0.000004 0.000000 -0.045683 -0.002087 0.003053 -0.000057 13 14 15 16 1 C -0.003498 -0.035350 -0.002979 0.000488 2 H 0.000249 0.000218 0.000231 -0.000007 3 C 0.000274 0.129327 -0.011459 -0.007567 4 H -0.000004 -0.007567 -0.000165 0.000018 5 H 0.000003 -0.011459 0.000472 -0.000165 6 C -0.009282 -0.015975 0.000301 0.000120 7 H 0.000443 0.000274 0.000003 -0.000004 8 H -0.000215 0.000096 -0.000004 0.000000 9 C -0.052193 0.416855 -0.051599 -0.045683 10 H 0.002199 -0.040026 0.002156 -0.002087 11 C 0.398794 -0.104427 0.000753 0.003053 12 H -0.023348 0.002945 -0.000013 -0.000057 13 H 0.466241 0.000381 0.001800 -0.000010 14 C 0.000381 5.293103 0.395207 0.388768 15 H 0.001800 0.395207 0.471972 -0.023768 16 H -0.000010 0.388768 -0.023768 0.473174 Mulliken charges: 1 1 C -0.252201 2 H 0.211607 3 C -0.412370 4 H 0.213727 5 H 0.217094 6 C -0.409494 7 H 0.218166 8 H 0.213471 9 C -0.252201 10 H 0.211607 11 C -0.409494 12 H 0.213471 13 H 0.218166 14 C -0.412370 15 H 0.217094 16 H 0.213727 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040594 3 C 0.018451 6 C 0.022143 9 C -0.040594 11 C 0.022143 14 C 0.018451 Electronic spatial extent (au): = 600.7987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0004 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3540 YY= -37.0822 ZZ= -35.6429 XY= 2.6545 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6609 YY= 1.6108 ZZ= 3.0501 XY= 2.6545 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.6112 XYY= 0.0000 XXY= 0.0000 XXZ= 0.5910 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0346 XYZ= -0.2786 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -344.5031 YYYY= -176.5522 ZZZZ= -308.1139 XXXY= 90.0880 XXXZ= 0.0000 YYYX= 71.9979 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -88.5108 XXZZ= -106.3067 YYZZ= -80.1375 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 21.0248 N-N= 2.267989122993D+02 E-N=-9.918519375295D+02 KE= 2.310932851208D+02 Symmetry A KE= 1.159574308274D+02 Symmetry B KE= 1.151358542934D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023117 -0.000058927 -0.000122397 2 1 0.000013519 -0.000014339 0.000010039 3 6 0.005350229 -0.022926442 0.000041087 4 1 0.000022453 -0.000003239 -0.000013740 5 1 0.000012244 0.000014073 -0.000022939 6 6 0.000754274 -0.003106436 0.000077262 7 1 0.000019915 -0.000048252 0.000016555 8 1 -0.000008554 0.000008034 0.000014133 9 6 0.000023117 0.000058927 -0.000122397 10 1 -0.000013519 0.000014339 0.000010039 11 6 -0.000754274 0.003106436 0.000077262 12 1 0.000008554 -0.000008034 0.000014133 13 1 -0.000019915 0.000048252 0.000016555 14 6 -0.005350229 0.022926442 0.000041087 15 1 -0.000012244 -0.000014073 -0.000022939 16 1 -0.000022453 0.000003239 -0.000013740 ------------------------------------------------------------------- Cartesian Forces: Max 0.022926442 RMS 0.004849818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022162965 RMS 0.002472004 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071714 RMS(Int)= 0.00014029 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309733 1.447582 -0.006619 2 1 0 1.323652 1.807705 -0.000962 3 6 0 -0.253111 1.068948 1.212495 4 1 0 0.216478 1.370596 2.130417 5 1 0 -1.314435 0.921437 1.276577 6 6 0 -0.252655 1.110356 -1.205502 7 1 0 -1.301344 0.898491 -1.274145 8 1 0 0.226573 1.375148 -2.129208 9 6 0 -0.309733 -1.447582 -0.006619 10 1 0 -1.323652 -1.807705 -0.000962 11 6 0 0.252655 -1.110356 -1.205502 12 1 0 -0.226573 -1.375148 -2.129208 13 1 0 1.301344 -0.898491 -1.274145 14 6 0 0.253111 -1.068948 1.212495 15 1 0 1.314435 -0.921437 1.276577 16 1 0 -0.216478 -1.370596 2.130417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075989 0.000000 3 C 1.395133 2.122362 0.000000 4 H 2.140455 2.441244 1.074283 0.000000 5 H 2.135730 3.062202 1.073441 1.809552 0.000000 6 C 1.366500 2.102845 2.418351 3.378781 2.706249 7 H 2.122190 3.055858 2.703928 3.757354 2.550859 8 H 2.125452 2.433130 3.389814 4.259639 3.765625 9 C 2.960695 3.642097 2.796850 3.575744 2.875460 10 H 3.642097 4.481005 3.300556 4.125090 3.013371 11 C 2.825531 3.333621 3.294218 4.157497 3.569968 12 H 3.572228 4.130761 4.140204 5.087220 4.249367 13 H 2.844991 2.990818 3.531363 4.232816 4.081742 14 C 2.796850 3.300556 2.197012 2.606779 2.534351 15 H 2.875460 3.013371 2.534351 2.681038 3.210473 16 H 3.575744 4.125090 2.606779 2.775172 2.681038 6 7 8 9 10 6 C 0.000000 7 H 1.072076 0.000000 8 H 1.073782 1.814626 0.000000 9 C 2.825531 2.844991 3.572228 0.000000 10 H 3.333621 2.990818 4.130761 1.075989 0.000000 11 C 2.277477 2.540688 2.651724 1.366500 2.102845 12 H 2.651724 2.656257 2.787377 2.125452 2.433130 13 H 2.540688 3.162773 2.656257 2.122190 3.055858 14 C 3.294218 3.531363 4.140204 1.395133 2.122362 15 H 3.569968 4.081742 4.249367 2.135730 3.062202 16 H 4.157497 4.232816 5.087220 2.140455 2.441244 11 12 13 14 15 11 C 0.000000 12 H 1.073782 0.000000 13 H 1.072076 1.814626 0.000000 14 C 2.418351 3.389814 2.703928 0.000000 15 H 2.706249 3.765625 2.550859 1.073441 0.000000 16 H 3.378781 4.259639 3.757354 1.074283 1.809552 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.028213 1.064991 -0.006833 2 1 0 -0.761077 2.107276 -0.001176 3 6 0 -1.028213 0.386643 1.212281 4 1 0 -1.016388 0.944643 2.130203 5 1 0 -1.498219 -0.576303 1.276363 6 6 0 -1.062316 0.410133 -1.205716 7 1 0 -1.471874 -0.578249 -1.274359 8 1 0 -1.014530 0.955560 -2.129422 9 6 0 1.028213 -1.064991 -0.006833 10 1 0 0.761077 -2.107276 -0.001176 11 6 0 1.062316 -0.410133 -1.205716 12 1 0 1.014530 -0.955560 -2.129422 13 1 0 1.471874 0.578249 -1.274359 14 6 0 1.028213 -0.386643 1.212281 15 1 0 1.498219 0.576303 1.276363 16 1 0 1.016388 -0.944643 2.130203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5533918 3.5886828 2.2987712 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8377472146 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.72D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\d\{opt ts}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000447 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614286376 A.U. after 9 cycles NFock= 9 Conv=0.31D-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 -0.000027164 0.000062495 -0.000393410 2 1 0.000014991 -0.000015821 0.000002168 3 6 0.005295965 -0.023134035 0.000166594 4 1 0.000002186 0.000041925 -0.000012221 5 1 -0.000005121 0.000092430 -0.000010966 6 6 0.000797615 -0.002922961 0.000214840 7 1 0.000025758 -0.000061395 0.000019330 8 1 0.000001910 -0.000005695 0.000013666 9 6 0.000027164 -0.000062495 -0.000393410 10 1 -0.000014991 0.000015821 0.000002168 11 6 -0.000797615 0.002922961 0.000214840 12 1 -0.000001910 0.000005695 0.000013666 13 1 -0.000025758 0.000061395 0.000019330 14 6 -0.005295965 0.023134035 0.000166594 15 1 0.000005121 -0.000092430 -0.000010966 16 1 -0.000002186 -0.000041925 -0.000012221 ------------------------------------------------------------------- Cartesian Forces: Max 0.023134035 RMS 0.004884756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022114108 RMS 0.002465027 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072124 RMS(Int)= 0.00013998 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309733 1.447567 -0.006679 2 1 0 1.323651 1.807693 -0.001114 3 6 0 -0.253480 1.070032 1.212582 4 1 0 0.215907 1.372273 2.130411 5 1 0 -1.314807 0.922518 1.276618 6 6 0 -0.252297 1.109268 -1.205440 7 1 0 -1.300983 0.897397 -1.274107 8 1 0 0.227128 1.373448 -2.129220 9 6 0 -0.309733 -1.447567 -0.006679 10 1 0 -1.323651 -1.807693 -0.001114 11 6 0 0.252297 -1.109268 -1.205440 12 1 0 -0.227128 -1.373448 -2.129220 13 1 0 1.300983 -0.897397 -1.274107 14 6 0 0.253480 -1.070032 1.212582 15 1 0 1.314807 -0.922518 1.276618 16 1 0 -0.215907 -1.372273 2.130411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075989 0.000000 3 C 1.395112 2.122391 0.000000 4 H 2.140473 2.441329 1.074283 0.000000 5 H 2.135803 3.062286 1.073441 1.809510 0.000000 6 C 1.366511 2.102810 2.418341 3.378800 2.706366 7 H 2.122138 3.055791 2.703828 3.757288 2.550886 8 H 2.125441 2.433057 3.389791 4.259646 3.765718 9 C 2.960666 3.642073 2.797868 3.577003 2.876513 10 H 3.642073 4.480985 3.301458 4.126236 3.014421 11 C 2.824488 3.332696 3.294236 4.157797 3.569956 12 H 3.570928 4.129577 4.139919 5.087212 4.249028 13 H 2.843907 2.989738 3.531395 4.233147 4.081746 14 C 2.797868 3.301458 2.199292 2.609344 2.536510 15 H 2.876513 3.014421 2.536510 2.683768 3.212324 16 H 3.577003 4.126236 2.609344 2.778308 2.683768 6 7 8 9 10 6 C 0.000000 7 H 1.072076 0.000000 8 H 1.073782 1.814653 0.000000 9 C 2.824488 2.843907 3.570928 0.000000 10 H 3.332696 2.989738 4.129577 1.075989 0.000000 11 C 2.275196 2.538523 2.649129 1.366511 2.102810 12 H 2.649129 2.653511 2.784203 2.125441 2.433057 13 H 2.538523 3.160936 2.653511 2.122138 3.055791 14 C 3.294236 3.531395 4.139919 1.395112 2.122391 15 H 3.569956 4.081746 4.249028 2.135803 3.062286 16 H 4.157797 4.233147 5.087212 2.140473 2.441329 11 12 13 14 15 11 C 0.000000 12 H 1.073782 0.000000 13 H 1.072076 1.814653 0.000000 14 C 2.418341 3.389791 2.703828 0.000000 15 H 2.706366 3.765718 2.550886 1.073441 0.000000 16 H 3.378800 4.259646 3.757288 1.074283 1.809510 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.029955 1.063286 -0.006912 2 1 0 -0.764541 2.106011 -0.001348 3 6 0 -1.029955 0.385244 1.212348 4 1 0 -1.019655 0.943426 2.130178 5 1 0 -1.498372 -0.578478 1.276385 6 6 0 -1.061888 0.408073 -1.205673 7 1 0 -1.469808 -0.580984 -1.274340 8 1 0 -1.014384 0.953401 -2.129453 9 6 0 1.029955 -1.063286 -0.006912 10 1 0 0.764541 -2.106011 -0.001348 11 6 0 1.061888 -0.408073 -1.205673 12 1 0 1.014384 -0.953401 -2.129453 13 1 0 1.469808 0.580984 -1.274340 14 6 0 1.029955 -0.385244 1.212348 15 1 0 1.498372 0.578478 1.276385 16 1 0 1.019655 -0.943426 2.130178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5533180 3.5887665 2.2987915 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8373979721 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.72D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\d\{opt ts}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000824 Ang= -0.09 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614198872 A.U. after 9 cycles NFock= 9 Conv=0.51D-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 -0.000032505 0.000066447 0.000128498 2 1 0.000015386 -0.000018089 0.000017332 3 6 0.005390762 -0.022748298 -0.000087458 4 1 0.000034985 -0.000018795 -0.000014075 5 1 0.000017334 0.000000759 -0.000028167 6 6 0.000693384 -0.003255420 -0.000035153 7 1 0.000003809 0.000027620 0.000006205 8 1 -0.000024153 0.000040606 0.000012818 9 6 0.000032505 -0.000066447 0.000128498 10 1 -0.000015386 0.000018089 0.000017332 11 6 -0.000693384 0.003255420 -0.000035153 12 1 0.000024153 -0.000040606 0.000012818 13 1 -0.000003809 -0.000027620 0.000006205 14 6 -0.005390762 0.022748298 -0.000087458 15 1 -0.000017334 -0.000000759 -0.000028167 16 1 -0.000034985 0.000018795 -0.000014075 ------------------------------------------------------------------- Cartesian Forces: Max 0.022748298 RMS 0.004820364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022016052 RMS 0.002454828 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04566 0.00781 0.01513 0.01770 0.02374 Eigenvalues --- 0.02412 0.03559 0.04712 0.05963 0.06060 Eigenvalues --- 0.06152 0.06343 0.06670 0.07055 0.07354 Eigenvalues --- 0.07903 0.07924 0.08073 0.08215 0.08272 Eigenvalues --- 0.08898 0.09374 0.11125 0.13812 0.15260 Eigenvalues --- 0.15541 0.16898 0.22049 0.36483 0.36483 Eigenvalues --- 0.36694 0.36695 0.36756 0.36756 0.36799 Eigenvalues --- 0.36800 0.36969 0.36969 0.43684 0.46139 Eigenvalues --- 0.50112 0.51065 Eigenvectors required to have negative eigenvalues: R6 R9 A6 A25 A12 1 -0.65566 0.58053 0.11500 0.11500 -0.11123 A19 R12 R2 D1 D39 1 -0.11123 0.09246 0.09246 0.09113 0.09113 RFO step: Lambda0=3.734316718D-03 Lambda=-9.04082321D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.541 Iteration 1 RMS(Cart)= 0.02522819 RMS(Int)= 0.00807078 Iteration 2 RMS(Cart)= 0.01124633 RMS(Int)= 0.00024236 Iteration 3 RMS(Cart)= 0.00002571 RMS(Int)= 0.00024191 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024191 ClnCor: largest displacement from symmetrization is 8.36D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00001 0.00000 0.00013 0.00013 2.03345 R2 2.63640 0.00008 0.00000 -0.01384 -0.01382 2.62258 R3 2.58232 -0.00016 0.00000 0.01490 0.01488 2.59720 R4 2.03010 0.00000 0.00000 0.00030 0.00030 2.03040 R5 2.02851 -0.00002 0.00000 -0.00034 -0.00034 2.02817 R6 4.15640 -0.02216 0.00000 -0.08359 -0.08358 4.07282 R7 2.02593 -0.00001 0.00000 0.00010 0.00010 2.02603 R8 2.02915 -0.00001 0.00000 0.00039 0.00039 2.02954 R9 4.30415 -0.00468 0.00000 -0.27835 -0.27836 4.02579 R10 2.03332 0.00001 0.00000 0.00013 0.00013 2.03345 R11 2.58232 -0.00016 0.00000 0.01490 0.01488 2.59720 R12 2.63640 0.00008 0.00000 -0.01384 -0.01382 2.62258 R13 2.02915 -0.00001 0.00000 0.00039 0.00039 2.02954 R14 2.02593 -0.00001 0.00000 0.00010 0.00010 2.02603 R15 2.02851 -0.00002 0.00000 -0.00034 -0.00034 2.02817 R16 2.03010 0.00000 0.00000 0.00030 0.00030 2.03040 A1 2.05605 -0.00017 0.00000 0.00199 0.00194 2.05799 A2 2.06575 0.00016 0.00000 0.00305 0.00299 2.06873 A3 2.13369 0.00001 0.00000 -0.01196 -0.01230 2.12139 A4 2.08762 -0.00012 0.00000 -0.00173 -0.00171 2.08591 A5 2.08106 -0.00032 0.00000 0.00157 0.00150 2.08256 A6 1.74234 0.00177 0.00000 -0.00320 -0.00302 1.73932 A7 2.00394 0.00016 0.00000 -0.00019 -0.00017 2.00377 A8 1.74445 -0.00111 0.00000 0.00722 0.00714 1.75159 A9 1.66507 -0.00017 0.00000 -0.00314 -0.00318 1.66189 A10 2.10305 0.00022 0.00000 -0.00788 -0.00911 2.09394 A11 2.10618 0.00006 0.00000 -0.00732 -0.00781 2.09837 A12 1.72111 -0.00177 0.00000 0.03294 0.03308 1.75419 A13 2.01555 -0.00009 0.00000 -0.00752 -0.00804 2.00751 A14 1.59509 0.00017 0.00000 0.02746 0.02754 1.62263 A15 1.71242 0.00114 0.00000 0.00162 0.00165 1.71407 A16 2.06575 0.00016 0.00000 0.00305 0.00299 2.06873 A17 2.05605 -0.00017 0.00000 0.00199 0.00194 2.05799 A18 2.13369 0.00001 0.00000 -0.01196 -0.01230 2.12139 A19 1.72111 -0.00177 0.00000 0.03294 0.03308 1.75419 A20 1.71242 0.00114 0.00000 0.00162 0.00165 1.71407 A21 1.59509 0.00017 0.00000 0.02746 0.02754 1.62263 A22 2.10618 0.00006 0.00000 -0.00732 -0.00781 2.09837 A23 2.10305 0.00022 0.00000 -0.00788 -0.00911 2.09394 A24 2.01555 -0.00009 0.00000 -0.00752 -0.00804 2.00751 A25 1.74234 0.00177 0.00000 -0.00320 -0.00302 1.73932 A26 1.66507 -0.00017 0.00000 -0.00314 -0.00318 1.66189 A27 1.74445 -0.00111 0.00000 0.00722 0.00714 1.75159 A28 2.08106 -0.00032 0.00000 0.00157 0.00150 2.08256 A29 2.08762 -0.00012 0.00000 -0.00173 -0.00171 2.08591 A30 2.00394 0.00016 0.00000 -0.00019 -0.00017 2.00377 D1 0.27171 0.00048 0.00000 0.00239 0.00240 0.27411 D2 2.90048 -0.00008 0.00000 0.00159 0.00154 2.90203 D3 -1.60395 0.00070 0.00000 -0.00360 -0.00362 -1.60758 D4 -3.12486 0.00050 0.00000 -0.02832 -0.02824 3.13008 D5 -0.49609 -0.00006 0.00000 -0.02912 -0.02910 -0.52519 D6 1.28266 0.00073 0.00000 -0.03431 -0.03427 1.24839 D7 -2.97050 -0.00012 0.00000 0.03476 0.03457 -2.93592 D8 -0.20559 0.00048 0.00000 -0.03724 -0.03711 -0.24271 D9 1.62391 0.00071 0.00000 -0.01605 -0.01604 1.60787 D10 0.42743 -0.00010 0.00000 0.06580 0.06556 0.49299 D11 -3.09085 0.00050 0.00000 -0.00621 -0.00612 -3.09698 D12 -1.26135 0.00073 0.00000 0.01498 0.01495 -1.24641 D13 -0.96037 0.00015 0.00000 -0.00526 -0.00518 -0.96554 D14 1.15059 0.00015 0.00000 -0.00513 -0.00508 1.14551 D15 -3.10104 0.00006 0.00000 -0.00470 -0.00466 -3.10570 D16 -3.10104 0.00006 0.00000 -0.00470 -0.00466 -3.10570 D17 -0.99008 0.00007 0.00000 -0.00456 -0.00456 -0.99464 D18 1.04147 -0.00002 0.00000 -0.00413 -0.00414 1.03733 D19 1.15059 0.00015 0.00000 -0.00513 -0.00508 1.14551 D20 -3.02164 0.00016 0.00000 -0.00500 -0.00498 -3.02661 D21 -0.99008 0.00007 0.00000 -0.00456 -0.00456 -0.99464 D22 0.95870 0.00019 0.00000 0.00075 0.00099 0.95969 D23 3.10326 0.00010 0.00000 0.00235 0.00251 3.10577 D24 -1.15555 0.00015 0.00000 -0.00046 -0.00058 -1.15613 D25 -1.15555 0.00015 0.00000 -0.00046 -0.00058 -1.15613 D26 0.98902 0.00005 0.00000 0.00115 0.00094 0.98996 D27 3.01339 0.00010 0.00000 -0.00166 -0.00214 3.01124 D28 3.10326 0.00010 0.00000 0.00235 0.00251 3.10577 D29 -1.03535 0.00000 0.00000 0.00395 0.00403 -1.03132 D30 0.98902 0.00005 0.00000 0.00115 0.00094 0.98996 D31 1.62391 0.00071 0.00000 -0.01605 -0.01604 1.60787 D32 -0.20559 0.00048 0.00000 -0.03724 -0.03711 -0.24271 D33 -2.97050 -0.00012 0.00000 0.03476 0.03457 -2.93592 D34 -1.26135 0.00073 0.00000 0.01498 0.01495 -1.24641 D35 -3.09085 0.00050 0.00000 -0.00621 -0.00612 -3.09698 D36 0.42743 -0.00010 0.00000 0.06580 0.06556 0.49299 D37 -1.60395 0.00070 0.00000 -0.00360 -0.00362 -1.60758 D38 2.90048 -0.00008 0.00000 0.00159 0.00154 2.90203 D39 0.27171 0.00048 0.00000 0.00239 0.00240 0.27411 D40 1.28266 0.00073 0.00000 -0.03431 -0.03427 1.24839 D41 -0.49609 -0.00006 0.00000 -0.02912 -0.02910 -0.52519 D42 -3.12486 0.00050 0.00000 -0.02832 -0.02824 3.13008 Item Value Threshold Converged? Maximum Force 0.022163 0.000450 NO RMS Force 0.002472 0.000300 NO Maximum Displacement 0.136453 0.001800 NO RMS Displacement 0.035350 0.001200 NO Predicted change in Energy=-2.443768D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.314126 1.421920 -0.003430 2 1 0 1.326871 1.785518 0.003024 3 6 0 -0.249772 1.048277 1.208356 4 1 0 0.215122 1.357653 2.126281 5 1 0 -1.310388 0.895933 1.269767 6 6 0 -0.237949 1.038260 -1.202151 7 1 0 -1.291774 0.853733 -1.271883 8 1 0 0.238717 1.304827 -2.126911 9 6 0 -0.314126 -1.421920 -0.003430 10 1 0 -1.326871 -1.785518 0.003024 11 6 0 0.237949 -1.038260 -1.202151 12 1 0 -0.238717 -1.304827 -2.126911 13 1 0 1.291774 -0.853733 -1.271883 14 6 0 0.249772 -1.048277 1.208356 15 1 0 1.310388 -0.895933 1.269767 16 1 0 -0.215122 -1.357653 2.126281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076057 0.000000 3 C 1.387810 2.117110 0.000000 4 H 2.132980 2.434599 1.074443 0.000000 5 H 2.129962 3.057963 1.073259 1.809415 0.000000 6 C 1.374377 2.111754 2.410557 3.374277 2.698289 7 H 2.123847 3.057927 2.697258 3.751292 2.542069 8 H 2.128043 2.439624 3.380598 4.253585 3.755575 9 C 2.912408 3.602855 2.752170 3.541440 2.825953 10 H 3.602855 4.449117 3.262416 4.094568 2.965652 11 C 2.737740 3.257594 3.225221 4.101144 3.499833 12 H 3.499993 4.066684 4.081816 5.038294 4.186794 13 H 2.782690 2.931256 3.485053 4.194869 4.036405 14 C 2.752170 3.262416 2.155246 2.575322 2.493556 15 H 2.825953 2.965652 2.493556 2.647993 3.174783 16 H 3.541440 4.094568 2.575322 2.749180 2.647993 6 7 8 9 10 6 C 0.000000 7 H 1.072129 0.000000 8 H 1.073987 1.810238 0.000000 9 C 2.737740 2.782690 3.499993 0.000000 10 H 3.257594 2.931256 4.066684 1.076057 0.000000 11 C 2.130355 2.434040 2.518975 1.374377 2.111754 12 H 2.518975 2.549389 2.652968 2.128043 2.439624 13 H 2.434040 3.096799 2.549389 2.123847 3.057927 14 C 3.225221 3.485053 4.081816 1.387810 2.117110 15 H 3.499833 4.036405 4.186794 2.129962 3.057963 16 H 4.101144 4.194869 5.038294 2.132980 2.434599 11 12 13 14 15 11 C 0.000000 12 H 1.073987 0.000000 13 H 1.072129 1.810238 0.000000 14 C 2.410557 3.380598 2.697258 0.000000 15 H 2.698289 3.755575 2.542069 1.073259 0.000000 16 H 3.374277 4.253585 3.751292 1.074443 1.809415 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.988388 1.069402 -0.004166 2 1 0 -0.709023 2.108541 0.002288 3 6 0 -1.003361 0.393113 1.207620 4 1 0 -0.992111 0.951427 2.125545 5 1 0 -1.483521 -0.564780 1.269032 6 6 0 -0.988388 0.397106 -1.202887 7 1 0 -1.438245 -0.573577 -1.272619 8 1 0 -0.935268 0.940656 -2.127646 9 6 0 0.988388 -1.069402 -0.004166 10 1 0 0.709023 -2.108541 0.002288 11 6 0 0.988388 -0.397106 -1.202887 12 1 0 0.935268 -0.940656 -2.127646 13 1 0 1.438245 0.573577 -1.272619 14 6 0 1.003361 -0.393113 1.207620 15 1 0 1.483521 0.564780 1.269032 16 1 0 0.992111 -0.951427 2.125545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5829104 3.7931297 2.3850038 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3633646401 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.66D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\d\{opt ts}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.000000 0.000000 0.009052 Ang= 1.04 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.616813353 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0019 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 0.000392044 0.002944138 0.007379166 2 1 -0.000053448 -0.000147818 -0.000431653 3 6 0.004113962 -0.009401483 -0.002388410 4 1 0.000057224 -0.000685132 0.000411976 5 1 0.000094023 -0.000487066 0.000297261 6 6 -0.000448526 -0.009489649 -0.004837308 7 1 -0.000935937 0.002456067 -0.000170868 8 1 -0.000494214 0.001565786 -0.000260164 9 6 -0.000392044 -0.002944138 0.007379166 10 1 0.000053448 0.000147818 -0.000431653 11 6 0.000448526 0.009489649 -0.004837308 12 1 0.000494214 -0.001565786 -0.000260164 13 1 0.000935937 -0.002456067 -0.000170868 14 6 -0.004113962 0.009401483 -0.002388410 15 1 -0.000094023 0.000487066 0.000297261 16 1 -0.000057224 0.000685132 0.000411976 ------------------------------------------------------------------- Cartesian Forces: Max 0.009489649 RMS 0.003528656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010650381 RMS 0.001628990 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05458 0.00804 0.01557 0.01882 0.02383 Eigenvalues --- 0.02430 0.03564 0.04661 0.06019 0.06092 Eigenvalues --- 0.06123 0.06316 0.06811 0.07206 0.07243 Eigenvalues --- 0.07884 0.07893 0.08122 0.08143 0.08472 Eigenvalues --- 0.09008 0.09327 0.11226 0.13998 0.15099 Eigenvalues --- 0.15422 0.16907 0.22059 0.36483 0.36483 Eigenvalues --- 0.36694 0.36695 0.36756 0.36757 0.36799 Eigenvalues --- 0.36800 0.36969 0.36970 0.43574 0.46036 Eigenvalues --- 0.50094 0.51027 Eigenvectors required to have negative eigenvalues: R9 R6 A12 A19 A6 1 -0.61860 0.59562 0.11359 0.11359 -0.10456 A25 D4 D42 D8 D32 1 -0.10456 -0.09913 -0.09913 -0.09665 -0.09665 RFO step: Lambda0=1.060501855D-04 Lambda=-4.73462814D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.853 Iteration 1 RMS(Cart)= 0.03110535 RMS(Int)= 0.00097687 Iteration 2 RMS(Cart)= 0.00110037 RMS(Int)= 0.00049201 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00049201 ClnCor: largest displacement from symmetrization is 3.06D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03345 -0.00010 0.00000 -0.00036 -0.00036 2.03309 R2 2.62258 -0.00181 0.00000 -0.00385 -0.00378 2.61880 R3 2.59720 0.00585 0.00000 0.02136 0.02129 2.61849 R4 2.03040 0.00018 0.00000 0.00152 0.00152 2.03192 R5 2.02817 -0.00001 0.00000 0.00038 0.00038 2.02855 R6 4.07282 -0.01065 0.00000 -0.20708 -0.20696 3.86586 R7 2.02603 0.00051 0.00000 0.00226 0.00226 2.02829 R8 2.02954 0.00039 0.00000 0.00234 0.00234 2.03189 R9 4.02579 -0.00288 0.00000 -0.18907 -0.18919 3.83660 R10 2.03345 -0.00010 0.00000 -0.00036 -0.00036 2.03309 R11 2.59720 0.00585 0.00000 0.02136 0.02129 2.61849 R12 2.62258 -0.00181 0.00000 -0.00385 -0.00378 2.61880 R13 2.02954 0.00039 0.00000 0.00234 0.00234 2.03189 R14 2.02603 0.00051 0.00000 0.00226 0.00226 2.02829 R15 2.02817 -0.00001 0.00000 0.00038 0.00038 2.02855 R16 2.03040 0.00018 0.00000 0.00152 0.00152 2.03192 A1 2.05799 0.00034 0.00000 0.00492 0.00480 2.06279 A2 2.06873 -0.00051 0.00000 -0.00482 -0.00489 2.06385 A3 2.12139 0.00010 0.00000 -0.01184 -0.01268 2.10871 A4 2.08591 0.00007 0.00000 -0.00189 -0.00196 2.08395 A5 2.08256 0.00008 0.00000 -0.00287 -0.00323 2.07933 A6 1.73932 0.00144 0.00000 0.02563 0.02597 1.76528 A7 2.00377 -0.00001 0.00000 -0.00871 -0.00874 1.99504 A8 1.75159 -0.00090 0.00000 -0.00322 -0.00341 1.74818 A9 1.66189 -0.00090 0.00000 0.00386 0.00375 1.66564 A10 2.09394 -0.00048 0.00000 -0.01483 -0.01662 2.07732 A11 2.09837 -0.00003 0.00000 -0.01199 -0.01302 2.08534 A12 1.75419 -0.00133 0.00000 0.01778 0.01788 1.77207 A13 2.00751 -0.00032 0.00000 -0.01356 -0.01559 1.99193 A14 1.62263 0.00205 0.00000 0.04835 0.04858 1.67121 A15 1.71407 0.00132 0.00000 0.02839 0.02848 1.74255 A16 2.06873 -0.00051 0.00000 -0.00482 -0.00489 2.06385 A17 2.05799 0.00034 0.00000 0.00492 0.00480 2.06279 A18 2.12139 0.00010 0.00000 -0.01184 -0.01268 2.10871 A19 1.75419 -0.00133 0.00000 0.01778 0.01788 1.77207 A20 1.71407 0.00132 0.00000 0.02839 0.02848 1.74255 A21 1.62263 0.00205 0.00000 0.04835 0.04858 1.67121 A22 2.09837 -0.00003 0.00000 -0.01199 -0.01302 2.08534 A23 2.09394 -0.00048 0.00000 -0.01483 -0.01662 2.07732 A24 2.00751 -0.00032 0.00000 -0.01356 -0.01559 1.99193 A25 1.73932 0.00144 0.00000 0.02563 0.02597 1.76528 A26 1.66189 -0.00090 0.00000 0.00386 0.00375 1.66564 A27 1.75159 -0.00090 0.00000 -0.00322 -0.00341 1.74818 A28 2.08256 0.00008 0.00000 -0.00287 -0.00323 2.07933 A29 2.08591 0.00007 0.00000 -0.00189 -0.00196 2.08395 A30 2.00377 -0.00001 0.00000 -0.00871 -0.00874 1.99504 D1 0.27411 -0.00007 0.00000 0.02046 0.02055 0.29466 D2 2.90203 0.00022 0.00000 -0.01095 -0.01093 2.89110 D3 -1.60758 0.00006 0.00000 0.00838 0.00842 -1.59916 D4 3.13008 -0.00043 0.00000 -0.02688 -0.02682 3.10325 D5 -0.52519 -0.00014 0.00000 -0.05829 -0.05831 -0.58349 D6 1.24839 -0.00031 0.00000 -0.03896 -0.03896 1.20943 D7 -2.93592 0.00123 0.00000 0.05426 0.05382 -2.88210 D8 -0.24271 -0.00096 0.00000 -0.05180 -0.05131 -0.29401 D9 1.60787 -0.00025 0.00000 -0.00997 -0.00986 1.59801 D10 0.49299 0.00146 0.00000 0.10036 0.09970 0.59269 D11 -3.09698 -0.00073 0.00000 -0.00570 -0.00544 -3.10242 D12 -1.24641 -0.00002 0.00000 0.03613 0.03601 -1.21039 D13 -0.96554 0.00006 0.00000 0.00325 0.00340 -0.96215 D14 1.14551 0.00021 0.00000 0.00660 0.00675 1.15226 D15 -3.10570 -0.00019 0.00000 -0.00206 -0.00202 -3.10772 D16 -3.10570 -0.00019 0.00000 -0.00206 -0.00202 -3.10772 D17 -0.99464 -0.00004 0.00000 0.00129 0.00133 -0.99331 D18 1.03733 -0.00045 0.00000 -0.00738 -0.00744 1.02989 D19 1.14551 0.00021 0.00000 0.00660 0.00675 1.15226 D20 -3.02661 0.00037 0.00000 0.00996 0.01010 -3.01652 D21 -0.99464 -0.00004 0.00000 0.00129 0.00133 -0.99331 D22 0.95969 -0.00019 0.00000 -0.00085 -0.00093 0.95876 D23 3.10577 -0.00020 0.00000 0.00059 0.00038 3.10615 D24 -1.15613 0.00003 0.00000 -0.00064 -0.00065 -1.15678 D25 -1.15613 0.00003 0.00000 -0.00064 -0.00065 -1.15678 D26 0.98996 0.00002 0.00000 0.00080 0.00065 0.99061 D27 3.01124 0.00025 0.00000 -0.00043 -0.00038 3.01087 D28 3.10577 -0.00020 0.00000 0.00059 0.00038 3.10615 D29 -1.03132 -0.00020 0.00000 0.00204 0.00169 -1.02964 D30 0.98996 0.00002 0.00000 0.00080 0.00065 0.99061 D31 1.60787 -0.00025 0.00000 -0.00997 -0.00986 1.59801 D32 -0.24271 -0.00096 0.00000 -0.05180 -0.05131 -0.29401 D33 -2.93592 0.00123 0.00000 0.05426 0.05382 -2.88210 D34 -1.24641 -0.00002 0.00000 0.03613 0.03601 -1.21039 D35 -3.09698 -0.00073 0.00000 -0.00570 -0.00544 -3.10242 D36 0.49299 0.00146 0.00000 0.10036 0.09970 0.59269 D37 -1.60758 0.00006 0.00000 0.00838 0.00842 -1.59916 D38 2.90203 0.00022 0.00000 -0.01095 -0.01093 2.89110 D39 0.27411 -0.00007 0.00000 0.02046 0.02055 0.29466 D40 1.24839 -0.00031 0.00000 -0.03896 -0.03896 1.20943 D41 -0.52519 -0.00014 0.00000 -0.05829 -0.05831 -0.58349 D42 3.13008 -0.00043 0.00000 -0.02688 -0.02682 3.10325 Item Value Threshold Converged? Maximum Force 0.010650 0.000450 NO RMS Force 0.001629 0.000300 NO Maximum Displacement 0.108900 0.001800 NO RMS Displacement 0.031971 0.001200 NO Predicted change in Energy=-2.570729D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.315111 1.400872 0.000455 2 1 0 1.326339 1.768163 0.001630 3 6 0 -0.235494 0.995385 1.205813 4 1 0 0.228058 1.300025 2.126939 5 1 0 -1.296795 0.848763 1.272600 6 6 0 -0.231438 0.988386 -1.204181 7 1 0 -1.293543 0.850190 -1.273935 8 1 0 0.234554 1.286240 -2.126270 9 6 0 -0.315111 -1.400872 0.000455 10 1 0 -1.326339 -1.768163 0.001630 11 6 0 0.231438 -0.988386 -1.204181 12 1 0 -0.234554 -1.286240 -2.126270 13 1 0 1.293543 -0.850190 -1.273935 14 6 0 0.235494 -0.995385 1.205813 15 1 0 1.296795 -0.848763 1.272600 16 1 0 -0.228058 -1.300025 2.126939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075866 0.000000 3 C 1.385811 2.118151 0.000000 4 H 2.130653 2.437686 1.075248 0.000000 5 H 2.126362 3.056386 1.073462 1.805190 0.000000 6 C 1.385644 2.118656 2.410008 3.377072 2.699801 7 H 2.124873 3.055081 2.699944 3.752807 2.546537 8 H 2.131335 2.439713 3.377620 4.253236 3.753496 9 C 2.871750 3.568913 2.683519 3.480203 2.764582 10 H 3.568913 4.420668 3.205807 4.043126 2.909388 11 C 2.677070 3.201773 3.156176 4.041435 3.441665 12 H 3.470686 4.036548 4.038390 4.999256 4.151977 13 H 2.765625 2.912716 3.448659 4.162286 4.010129 14 C 2.683519 3.205807 2.045726 2.473345 2.398594 15 H 2.764582 2.909388 2.398594 2.547427 3.099727 16 H 3.480203 4.043126 2.473345 2.639755 2.547427 6 7 8 9 10 6 C 0.000000 7 H 1.073326 0.000000 8 H 1.075227 1.803245 0.000000 9 C 2.677070 2.765625 3.470686 0.000000 10 H 3.201773 2.912716 4.036548 1.075866 0.000000 11 C 2.030241 2.389727 2.454420 1.385644 2.118656 12 H 2.454420 2.532246 2.614903 2.131335 2.439713 13 H 2.389727 3.095853 2.532246 2.124873 3.055081 14 C 3.156176 3.448659 4.038390 1.385811 2.118151 15 H 3.441665 4.010129 4.151977 2.126362 3.056386 16 H 4.041435 4.162286 4.999256 2.130653 2.437686 11 12 13 14 15 11 C 0.000000 12 H 1.075227 0.000000 13 H 1.073326 1.803245 0.000000 14 C 2.410008 3.377620 2.699944 0.000000 15 H 2.699801 3.753496 2.546537 1.073462 0.000000 16 H 3.377072 4.253236 3.752807 1.075248 1.805190 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265889 1.411042 -0.000131 2 1 0 1.263643 1.813500 0.001043 3 6 0 -0.270186 0.986533 1.205227 4 1 0 0.182419 1.307211 2.126352 5 1 0 -1.325706 0.802857 1.272014 6 6 0 -0.265889 0.979680 -1.204768 7 1 0 -1.322506 0.804397 -1.274521 8 1 0 0.189393 1.293661 -2.126856 9 6 0 -0.265889 -1.411042 -0.000131 10 1 0 -1.263643 -1.813500 0.001043 11 6 0 0.265889 -0.979680 -1.204768 12 1 0 -0.189393 -1.293661 -2.126856 13 1 0 1.322506 -0.804397 -1.274521 14 6 0 0.270186 -0.986533 1.205227 15 1 0 1.325706 -0.802857 1.272014 16 1 0 -0.182419 -1.307211 2.126352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5953027 4.0173540 2.4682822 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7471299733 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.74D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\d\{opt ts}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.894031 0.000000 0.000000 0.448005 Ang= 53.23 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619159697 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0016 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 0.000899125 0.003779250 0.002535683 2 1 0.000086818 -0.000135189 -0.000016205 3 6 0.000272990 -0.001542152 -0.000561579 4 1 -0.000123279 0.000335935 0.000135844 5 1 -0.000337336 0.000975550 0.000339739 6 6 -0.000493767 -0.004538027 -0.002120454 7 1 -0.000663201 0.001131268 -0.000304447 8 1 -0.000121020 0.001097714 -0.000008581 9 6 -0.000899125 -0.003779250 0.002535683 10 1 -0.000086818 0.000135189 -0.000016205 11 6 0.000493767 0.004538027 -0.002120454 12 1 0.000121020 -0.001097714 -0.000008581 13 1 0.000663201 -0.001131268 -0.000304447 14 6 -0.000272990 0.001542152 -0.000561579 15 1 0.000337336 -0.000975550 0.000339739 16 1 0.000123279 -0.000335935 0.000135844 ------------------------------------------------------------------- Cartesian Forces: Max 0.004538027 RMS 0.001500115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003163464 RMS 0.000618867 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05542 0.00827 0.01539 0.02054 0.02396 Eigenvalues --- 0.02474 0.03555 0.04576 0.05994 0.06184 Eigenvalues --- 0.06223 0.06316 0.07029 0.07102 0.07269 Eigenvalues --- 0.07797 0.07977 0.08040 0.08389 0.08448 Eigenvalues --- 0.09173 0.09410 0.11421 0.14325 0.14863 Eigenvalues --- 0.15217 0.16955 0.22070 0.36483 0.36483 Eigenvalues --- 0.36694 0.36695 0.36756 0.36757 0.36799 Eigenvalues --- 0.36801 0.36969 0.36972 0.43482 0.45982 Eigenvalues --- 0.50070 0.50990 Eigenvectors required to have negative eigenvalues: R9 R6 A12 A19 D36 1 -0.64290 0.56305 0.11661 0.11661 0.10915 D10 D8 D32 D4 D42 1 0.10915 -0.10289 -0.10289 -0.10168 -0.10168 RFO step: Lambda0=3.854121837D-05 Lambda=-3.29831567D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00809706 RMS(Int)= 0.00011102 Iteration 2 RMS(Cart)= 0.00008839 RMS(Int)= 0.00007474 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007474 ClnCor: largest displacement from symmetrization is 1.68D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.00004 0.00000 0.00011 0.00011 2.03320 R2 2.61880 0.00035 0.00000 0.00474 0.00474 2.62354 R3 2.61849 0.00316 0.00000 0.00564 0.00564 2.62413 R4 2.03192 0.00016 0.00000 0.00073 0.00073 2.03266 R5 2.02855 0.00022 0.00000 0.00095 0.00095 2.02950 R6 3.86586 0.00096 0.00000 -0.05160 -0.05159 3.81427 R7 2.02829 0.00053 0.00000 0.00181 0.00181 2.03010 R8 2.03189 0.00026 0.00000 0.00103 0.00103 2.03291 R9 3.83660 0.00023 0.00000 0.00043 0.00042 3.83702 R10 2.03309 0.00004 0.00000 0.00011 0.00011 2.03320 R11 2.61849 0.00316 0.00000 0.00564 0.00564 2.62413 R12 2.61880 0.00035 0.00000 0.00474 0.00474 2.62354 R13 2.03189 0.00026 0.00000 0.00103 0.00103 2.03291 R14 2.02829 0.00053 0.00000 0.00181 0.00181 2.03010 R15 2.02855 0.00022 0.00000 0.00095 0.00095 2.02950 R16 2.03192 0.00016 0.00000 0.00073 0.00073 2.03266 A1 2.06279 0.00024 0.00000 0.00055 0.00052 2.06331 A2 2.06385 0.00003 0.00000 -0.00111 -0.00113 2.06272 A3 2.10871 -0.00039 0.00000 -0.00534 -0.00549 2.10322 A4 2.08395 -0.00032 0.00000 -0.00533 -0.00545 2.07850 A5 2.07933 0.00004 0.00000 -0.00401 -0.00431 2.07502 A6 1.76528 0.00037 0.00000 0.01480 0.01483 1.78011 A7 1.99504 -0.00017 0.00000 -0.00733 -0.00747 1.98757 A8 1.74818 0.00023 0.00000 0.00287 0.00288 1.75106 A9 1.66564 0.00026 0.00000 0.01404 0.01404 1.67968 A10 2.07732 -0.00013 0.00000 -0.00218 -0.00232 2.07500 A11 2.08534 -0.00042 0.00000 -0.00782 -0.00791 2.07744 A12 1.77207 0.00006 0.00000 0.00308 0.00312 1.77519 A13 1.99193 -0.00014 0.00000 -0.00453 -0.00472 1.98721 A14 1.67121 0.00074 0.00000 0.01160 0.01160 1.68281 A15 1.74255 0.00055 0.00000 0.01326 0.01327 1.75582 A16 2.06385 0.00003 0.00000 -0.00111 -0.00113 2.06272 A17 2.06279 0.00024 0.00000 0.00055 0.00052 2.06331 A18 2.10871 -0.00039 0.00000 -0.00534 -0.00549 2.10322 A19 1.77207 0.00006 0.00000 0.00308 0.00312 1.77519 A20 1.74255 0.00055 0.00000 0.01326 0.01327 1.75582 A21 1.67121 0.00074 0.00000 0.01160 0.01160 1.68281 A22 2.08534 -0.00042 0.00000 -0.00782 -0.00791 2.07744 A23 2.07732 -0.00013 0.00000 -0.00218 -0.00232 2.07500 A24 1.99193 -0.00014 0.00000 -0.00453 -0.00472 1.98721 A25 1.76528 0.00037 0.00000 0.01480 0.01483 1.78011 A26 1.66564 0.00026 0.00000 0.01404 0.01404 1.67968 A27 1.74818 0.00023 0.00000 0.00287 0.00288 1.75106 A28 2.07933 0.00004 0.00000 -0.00401 -0.00431 2.07502 A29 2.08395 -0.00032 0.00000 -0.00533 -0.00545 2.07850 A30 1.99504 -0.00017 0.00000 -0.00733 -0.00747 1.98757 D1 0.29466 0.00035 0.00000 0.01732 0.01728 0.31194 D2 2.89110 -0.00060 0.00000 -0.01833 -0.01828 2.87282 D3 -1.59916 -0.00005 0.00000 0.00618 0.00619 -1.59297 D4 3.10325 -0.00006 0.00000 -0.00278 -0.00281 3.10044 D5 -0.58349 -0.00100 0.00000 -0.03843 -0.03837 -0.62186 D6 1.20943 -0.00045 0.00000 -0.01392 -0.01390 1.19553 D7 -2.88210 0.00056 0.00000 0.01158 0.01156 -2.87054 D8 -0.29401 -0.00086 0.00000 -0.01846 -0.01841 -0.31242 D9 1.59801 -0.00032 0.00000 -0.00343 -0.00342 1.59458 D10 0.59269 0.00093 0.00000 0.03139 0.03134 0.62403 D11 -3.10242 -0.00049 0.00000 0.00135 0.00137 -3.10104 D12 -1.21039 0.00005 0.00000 0.01638 0.01636 -1.19404 D13 -0.96215 -0.00033 0.00000 0.00318 0.00315 -0.95900 D14 1.15226 -0.00012 0.00000 0.00643 0.00647 1.15873 D15 -3.10772 -0.00019 0.00000 0.00285 0.00283 -3.10489 D16 -3.10772 -0.00019 0.00000 0.00285 0.00283 -3.10489 D17 -0.99331 0.00001 0.00000 0.00611 0.00615 -0.98716 D18 1.02989 -0.00005 0.00000 0.00253 0.00251 1.03240 D19 1.15226 -0.00012 0.00000 0.00643 0.00647 1.15873 D20 -3.01652 0.00008 0.00000 0.00968 0.00979 -3.00673 D21 -0.99331 0.00001 0.00000 0.00611 0.00615 -0.98716 D22 0.95876 0.00020 0.00000 0.00108 0.00103 0.95979 D23 3.10615 -0.00004 0.00000 -0.00156 -0.00161 3.10455 D24 -1.15678 0.00009 0.00000 -0.00085 -0.00086 -1.15764 D25 -1.15678 0.00009 0.00000 -0.00085 -0.00086 -1.15764 D26 0.99061 -0.00015 0.00000 -0.00350 -0.00349 0.98712 D27 3.01087 -0.00001 0.00000 -0.00278 -0.00274 3.00812 D28 3.10615 -0.00004 0.00000 -0.00156 -0.00161 3.10455 D29 -1.02964 -0.00028 0.00000 -0.00421 -0.00425 -1.03388 D30 0.99061 -0.00015 0.00000 -0.00350 -0.00349 0.98712 D31 1.59801 -0.00032 0.00000 -0.00343 -0.00342 1.59458 D32 -0.29401 -0.00086 0.00000 -0.01846 -0.01841 -0.31242 D33 -2.88210 0.00056 0.00000 0.01158 0.01156 -2.87054 D34 -1.21039 0.00005 0.00000 0.01638 0.01636 -1.19404 D35 -3.10242 -0.00049 0.00000 0.00135 0.00137 -3.10104 D36 0.59269 0.00093 0.00000 0.03139 0.03134 0.62403 D37 -1.59916 -0.00005 0.00000 0.00618 0.00619 -1.59297 D38 2.89110 -0.00060 0.00000 -0.01833 -0.01828 2.87282 D39 0.29466 0.00035 0.00000 0.01732 0.01728 0.31194 D40 1.20943 -0.00045 0.00000 -0.01392 -0.01390 1.19553 D41 -0.58349 -0.00100 0.00000 -0.03843 -0.03837 -0.62186 D42 3.10325 -0.00006 0.00000 -0.00278 -0.00281 3.10044 Item Value Threshold Converged? Maximum Force 0.003163 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.027420 0.001800 NO RMS Displacement 0.008103 0.001200 NO Predicted change in Energy=-1.464746D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.313015 1.406606 0.000676 2 1 0 1.324281 1.773969 0.000292 3 6 0 -0.230877 0.982450 1.205543 4 1 0 0.233462 1.289672 2.125868 5 1 0 -1.294507 0.852385 1.277481 6 6 0 -0.233216 0.988082 -1.205458 7 1 0 -1.297489 0.860261 -1.276648 8 1 0 0.229941 1.300750 -2.124701 9 6 0 -0.313015 -1.406606 0.000676 10 1 0 -1.324281 -1.773969 0.000292 11 6 0 0.233216 -0.988082 -1.205458 12 1 0 -0.229941 -1.300750 -2.124701 13 1 0 1.297489 -0.860261 -1.276648 14 6 0 0.230877 -0.982450 1.205543 15 1 0 1.294507 -0.852385 1.277481 16 1 0 -0.233462 -1.289672 2.125868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075926 0.000000 3 C 1.388319 2.120766 0.000000 4 H 2.129893 2.437725 1.075637 0.000000 5 H 2.126386 3.055909 1.073965 1.801574 0.000000 6 C 1.388628 2.120672 2.411008 3.377348 2.703652 7 H 2.126915 3.055996 2.704415 3.755705 2.554142 8 H 2.129632 2.436619 3.377010 4.250585 3.754972 9 C 2.882026 3.577261 2.676946 3.476348 2.774274 10 H 3.577261 4.427499 3.200939 4.041106 2.920588 11 C 2.682472 3.205180 3.148222 4.035579 3.447643 12 H 3.484509 4.047851 4.037763 4.999237 4.164629 13 H 2.781984 2.927535 3.448587 4.163109 4.021837 14 C 2.676946 3.200939 2.018427 2.451437 2.387172 15 H 2.774274 2.920588 2.387172 2.536530 3.099876 16 H 3.476348 4.041106 2.451437 2.621266 2.536530 6 7 8 9 10 6 C 0.000000 7 H 1.074282 0.000000 8 H 1.075772 1.801740 0.000000 9 C 2.682472 2.781984 3.484509 0.000000 10 H 3.205180 2.927535 4.047851 1.075926 0.000000 11 C 2.030464 2.400937 2.466530 1.388628 2.120672 12 H 2.466530 2.555156 2.641835 2.129632 2.436619 13 H 2.400937 3.113536 2.555156 2.126915 3.055996 14 C 3.148222 3.448587 4.037763 1.388319 2.120766 15 H 3.447643 4.021837 4.164629 2.126386 3.055909 16 H 4.035579 4.163109 4.999237 2.129893 2.437725 11 12 13 14 15 11 C 0.000000 12 H 1.075772 0.000000 13 H 1.074282 1.801740 0.000000 14 C 2.411008 3.377010 2.704415 0.000000 15 H 2.703652 3.754972 2.554142 1.073965 0.000000 16 H 3.377348 4.250585 3.755705 1.075637 1.801574 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.916698 1.111837 0.000378 2 1 0 -0.584496 2.135194 -0.000006 3 6 0 -0.916698 0.422108 1.205245 4 1 0 -0.873411 0.977196 2.125570 5 1 0 -1.468226 -0.496610 1.277183 6 6 0 -0.922579 0.423727 -1.205756 7 1 0 -1.476270 -0.494118 -1.276946 8 1 0 -0.884312 0.981232 -2.124999 9 6 0 0.916698 -1.111837 0.000378 10 1 0 0.584496 -2.135194 -0.000006 11 6 0 0.922579 -0.423727 -1.205756 12 1 0 0.884312 -0.981232 -2.124999 13 1 0 1.476270 0.494118 -1.276946 14 6 0 0.916698 -0.422108 1.205245 15 1 0 1.468226 0.496610 1.277183 16 1 0 0.873411 -0.977196 2.125570 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5949829 4.0236530 2.4689495 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7146350984 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.91D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\d\{opt ts}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.906001 0.000000 0.000000 -0.423276 Ang= -50.08 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619310497 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000502076 0.000012119 -0.001582519 2 1 -0.000019733 -0.000066208 0.000024078 3 6 -0.000547015 -0.001455618 0.001142274 4 1 -0.000059770 0.000428728 0.000156326 5 1 -0.000261733 0.000420610 0.000079260 6 6 0.000098736 0.000532887 0.000348633 7 1 0.000132642 -0.000393325 -0.000020473 8 1 0.000088470 -0.000145622 -0.000147578 9 6 -0.000502076 -0.000012119 -0.001582519 10 1 0.000019733 0.000066208 0.000024078 11 6 -0.000098736 -0.000532887 0.000348633 12 1 -0.000088470 0.000145622 -0.000147578 13 1 -0.000132642 0.000393325 -0.000020473 14 6 0.000547015 0.001455618 0.001142274 15 1 0.000261733 -0.000420610 0.000079260 16 1 0.000059770 -0.000428728 0.000156326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582519 RMS 0.000562253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001502872 RMS 0.000283809 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05696 0.00823 0.01422 0.01961 0.02401 Eigenvalues --- 0.02498 0.03556 0.04542 0.06010 0.06152 Eigenvalues --- 0.06244 0.06338 0.07059 0.07112 0.07244 Eigenvalues --- 0.07745 0.08000 0.08010 0.08421 0.08585 Eigenvalues --- 0.09246 0.09484 0.11514 0.14480 0.14758 Eigenvalues --- 0.15122 0.16974 0.22075 0.36483 0.36484 Eigenvalues --- 0.36694 0.36695 0.36755 0.36756 0.36799 Eigenvalues --- 0.36800 0.36969 0.36975 0.43513 0.46096 Eigenvalues --- 0.50074 0.51011 Eigenvectors required to have negative eigenvalues: R9 R6 A12 A19 A6 1 0.62064 -0.58782 -0.11256 -0.11256 0.10100 A25 R2 R12 D4 D42 1 0.10100 0.10059 0.10059 0.10055 0.10055 RFO step: Lambda0=4.777721025D-06 Lambda=-3.32406015D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00329200 RMS(Int)= 0.00000566 Iteration 2 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000334 ClnCor: largest displacement from symmetrization is 1.14D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03320 -0.00004 0.00000 -0.00013 -0.00013 2.03307 R2 2.62354 0.00150 0.00000 0.00226 0.00226 2.62581 R3 2.62413 -0.00029 0.00000 0.00139 0.00139 2.62552 R4 2.03266 0.00023 0.00000 0.00075 0.00075 2.03341 R5 2.02950 0.00021 0.00000 0.00064 0.00064 2.03014 R6 3.81427 -0.00016 0.00000 -0.00169 -0.00169 3.81259 R7 2.03010 -0.00008 0.00000 -0.00010 -0.00010 2.03000 R8 2.03291 0.00012 0.00000 0.00048 0.00048 2.03339 R9 3.83702 -0.00047 0.00000 -0.01827 -0.01827 3.81875 R10 2.03320 -0.00004 0.00000 -0.00013 -0.00013 2.03307 R11 2.62413 -0.00029 0.00000 0.00139 0.00139 2.62552 R12 2.62354 0.00150 0.00000 0.00226 0.00226 2.62581 R13 2.03291 0.00012 0.00000 0.00048 0.00048 2.03339 R14 2.03010 -0.00008 0.00000 -0.00010 -0.00010 2.03000 R15 2.02950 0.00021 0.00000 0.00064 0.00064 2.03014 R16 2.03266 0.00023 0.00000 0.00075 0.00075 2.03341 A1 2.06331 -0.00009 0.00000 -0.00063 -0.00063 2.06268 A2 2.06272 -0.00001 0.00000 -0.00058 -0.00058 2.06214 A3 2.10322 0.00012 0.00000 0.00052 0.00052 2.10373 A4 2.07850 0.00001 0.00000 -0.00153 -0.00153 2.07696 A5 2.07502 -0.00012 0.00000 -0.00047 -0.00047 2.07455 A6 1.78011 -0.00027 0.00000 -0.00135 -0.00135 1.77877 A7 1.98757 -0.00010 0.00000 -0.00186 -0.00188 1.98569 A8 1.75106 0.00022 0.00000 0.00392 0.00392 1.75498 A9 1.67968 0.00047 0.00000 0.00461 0.00461 1.68429 A10 2.07500 0.00008 0.00000 0.00020 0.00020 2.07520 A11 2.07744 0.00007 0.00000 -0.00026 -0.00027 2.07717 A12 1.77519 0.00010 0.00000 0.00204 0.00203 1.77722 A13 1.98721 0.00003 0.00000 -0.00085 -0.00085 1.98635 A14 1.68281 -0.00030 0.00000 0.00018 0.00018 1.68299 A15 1.75582 -0.00013 0.00000 -0.00067 -0.00067 1.75515 A16 2.06272 -0.00001 0.00000 -0.00058 -0.00058 2.06214 A17 2.06331 -0.00009 0.00000 -0.00063 -0.00063 2.06268 A18 2.10322 0.00012 0.00000 0.00052 0.00052 2.10373 A19 1.77519 0.00010 0.00000 0.00204 0.00203 1.77722 A20 1.75582 -0.00013 0.00000 -0.00067 -0.00067 1.75515 A21 1.68281 -0.00030 0.00000 0.00018 0.00018 1.68299 A22 2.07744 0.00007 0.00000 -0.00026 -0.00027 2.07717 A23 2.07500 0.00008 0.00000 0.00020 0.00020 2.07520 A24 1.98721 0.00003 0.00000 -0.00085 -0.00085 1.98635 A25 1.78011 -0.00027 0.00000 -0.00135 -0.00135 1.77877 A26 1.67968 0.00047 0.00000 0.00461 0.00461 1.68429 A27 1.75106 0.00022 0.00000 0.00392 0.00392 1.75498 A28 2.07502 -0.00012 0.00000 -0.00047 -0.00047 2.07455 A29 2.07850 0.00001 0.00000 -0.00153 -0.00153 2.07696 A30 1.98757 -0.00010 0.00000 -0.00186 -0.00188 1.98569 D1 0.31194 0.00022 0.00000 0.00384 0.00384 0.31578 D2 2.87282 -0.00022 0.00000 -0.00391 -0.00391 2.86892 D3 -1.59297 0.00012 0.00000 0.00060 0.00060 -1.59237 D4 3.10044 0.00031 0.00000 0.00154 0.00154 3.10197 D5 -0.62186 -0.00013 0.00000 -0.00621 -0.00621 -0.62807 D6 1.19553 0.00022 0.00000 -0.00171 -0.00171 1.19383 D7 -2.87054 -0.00019 0.00000 -0.00065 -0.00065 -2.87119 D8 -0.31242 0.00014 0.00000 -0.00262 -0.00262 -0.31504 D9 1.59458 0.00007 0.00000 -0.00220 -0.00220 1.59238 D10 0.62403 -0.00027 0.00000 0.00166 0.00166 0.62569 D11 -3.10104 0.00006 0.00000 -0.00031 -0.00031 -3.10135 D12 -1.19404 -0.00001 0.00000 0.00012 0.00012 -1.19392 D13 -0.95900 0.00008 0.00000 0.00119 0.00119 -0.95781 D14 1.15873 0.00003 0.00000 0.00180 0.00180 1.16053 D15 -3.10489 0.00009 0.00000 0.00187 0.00187 -3.10302 D16 -3.10489 0.00009 0.00000 0.00187 0.00187 -3.10302 D17 -0.98716 0.00004 0.00000 0.00248 0.00248 -0.98468 D18 1.03240 0.00010 0.00000 0.00255 0.00256 1.03496 D19 1.15873 0.00003 0.00000 0.00180 0.00180 1.16053 D20 -3.00673 -0.00002 0.00000 0.00242 0.00241 -3.00432 D21 -0.98716 0.00004 0.00000 0.00248 0.00248 -0.98468 D22 0.95979 -0.00005 0.00000 -0.00050 -0.00050 0.95929 D23 3.10455 0.00001 0.00000 -0.00031 -0.00031 3.10424 D24 -1.15764 -0.00007 0.00000 -0.00129 -0.00129 -1.15893 D25 -1.15764 -0.00007 0.00000 -0.00129 -0.00129 -1.15893 D26 0.98712 0.00000 0.00000 -0.00110 -0.00110 0.98602 D27 3.00812 -0.00008 0.00000 -0.00208 -0.00208 3.00604 D28 3.10455 0.00001 0.00000 -0.00031 -0.00031 3.10424 D29 -1.03388 0.00008 0.00000 -0.00012 -0.00012 -1.03400 D30 0.98712 0.00000 0.00000 -0.00110 -0.00110 0.98602 D31 1.59458 0.00007 0.00000 -0.00220 -0.00220 1.59238 D32 -0.31242 0.00014 0.00000 -0.00262 -0.00262 -0.31504 D33 -2.87054 -0.00019 0.00000 -0.00065 -0.00065 -2.87119 D34 -1.19404 -0.00001 0.00000 0.00012 0.00012 -1.19392 D35 -3.10104 0.00006 0.00000 -0.00031 -0.00031 -3.10135 D36 0.62403 -0.00027 0.00000 0.00166 0.00166 0.62569 D37 -1.59297 0.00012 0.00000 0.00060 0.00060 -1.59237 D38 2.87282 -0.00022 0.00000 -0.00391 -0.00391 2.86892 D39 0.31194 0.00022 0.00000 0.00384 0.00384 0.31578 D40 1.19553 0.00022 0.00000 -0.00171 -0.00171 1.19383 D41 -0.62186 -0.00013 0.00000 -0.00621 -0.00621 -0.62807 D42 3.10044 0.00031 0.00000 0.00154 0.00154 3.10197 Item Value Threshold Converged? Maximum Force 0.001503 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.009802 0.001800 NO RMS Displacement 0.003292 0.001200 NO Predicted change in Energy=-1.423880D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.312602 1.404824 0.000292 2 1 0 1.324034 1.771528 -0.000307 3 6 0 -0.231388 0.981870 1.206916 4 1 0 0.232757 1.293719 2.126248 5 1 0 -1.295782 0.856033 1.280122 6 6 0 -0.232542 0.983275 -1.206128 7 1 0 -1.296654 0.855196 -1.278422 8 1 0 0.230864 1.295563 -2.125672 9 6 0 -0.312602 -1.404824 0.000292 10 1 0 -1.324034 -1.771528 -0.000307 11 6 0 0.232542 -0.983275 -1.206128 12 1 0 -0.230864 -1.295563 -2.125672 13 1 0 1.296654 -0.855196 -1.278422 14 6 0 0.231388 -0.981870 1.206916 15 1 0 1.295782 -0.856033 1.280122 16 1 0 -0.232757 -1.293719 2.126248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075857 0.000000 3 C 1.389516 2.121387 0.000000 4 H 2.130354 2.437504 1.076036 0.000000 5 H 2.127448 3.056316 1.074303 1.801091 0.000000 6 C 1.389365 2.120914 2.413044 3.378995 2.707048 7 H 2.127652 3.056345 2.706979 3.758081 2.558544 8 H 2.130338 2.436953 3.379085 4.251921 3.758094 9 C 2.878368 3.573205 2.675602 3.478397 2.777784 10 H 3.573205 4.423292 3.198822 4.042472 2.923077 11 C 2.676729 3.199109 3.146396 4.036017 3.449676 12 H 3.479536 4.042516 4.036439 4.999815 4.166875 13 H 2.776897 2.921303 3.447699 4.164312 4.024323 14 C 2.675602 3.198822 2.017533 2.454279 2.390711 15 H 2.777784 2.923077 2.390711 2.543106 3.106022 16 H 3.478397 4.042472 2.454279 2.628981 2.543106 6 7 8 9 10 6 C 0.000000 7 H 1.074227 0.000000 8 H 1.076025 1.801407 0.000000 9 C 2.676729 2.776897 3.479536 0.000000 10 H 3.199109 2.921303 4.042516 1.075857 0.000000 11 C 2.020797 2.392414 2.457370 1.389365 2.120914 12 H 2.457370 2.545488 2.631944 2.130338 2.436953 13 H 2.392414 3.106555 2.545488 2.127652 3.056345 14 C 3.146396 3.447699 4.036439 1.389516 2.121387 15 H 3.449676 4.024323 4.166875 2.127448 3.056316 16 H 4.036017 4.164312 4.999815 2.130354 2.437504 11 12 13 14 15 11 C 0.000000 12 H 1.076025 0.000000 13 H 1.074227 1.801407 0.000000 14 C 2.413044 3.379085 2.706979 0.000000 15 H 2.707048 3.758094 2.558544 1.074303 0.000000 16 H 3.378995 4.251921 3.758081 1.076036 1.801091 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.264646 1.414643 -0.000075 2 1 0 1.263022 1.815531 -0.000674 3 6 0 -0.264646 0.973433 1.206548 4 1 0 0.188625 1.300887 2.125881 5 1 0 -1.324144 0.811471 1.279755 6 6 0 -0.265847 0.974798 -1.206495 7 1 0 -1.324987 0.810605 -1.278789 8 1 0 0.186671 1.302665 -2.126039 9 6 0 -0.264646 -1.414643 -0.000075 10 1 0 -1.263022 -1.815531 -0.000674 11 6 0 0.265847 -0.974798 -1.206495 12 1 0 -0.186671 -1.302665 -2.126039 13 1 0 1.324987 -0.810605 -1.278789 14 6 0 0.264646 -0.973433 1.206548 15 1 0 1.324144 -0.811471 1.279755 16 1 0 -0.188625 -1.300887 2.125881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5889096 4.0368404 2.4719778 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7696648531 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.95D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\d\{opt ts}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.905962 0.000000 0.000000 0.423359 Ang= 50.09 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322357 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076018 0.000014212 -0.000537594 2 1 0.000013216 -0.000006059 0.000032055 3 6 -0.000148525 -0.000263746 0.000152228 4 1 0.000009314 0.000088448 -0.000049024 5 1 0.000001440 -0.000005573 -0.000042245 6 6 0.000029837 0.000413629 0.000368962 7 1 -0.000000112 -0.000045709 0.000035210 8 1 0.000016069 -0.000002695 0.000040408 9 6 -0.000076018 -0.000014212 -0.000537594 10 1 -0.000013216 0.000006059 0.000032055 11 6 -0.000029837 -0.000413629 0.000368962 12 1 -0.000016069 0.000002695 0.000040408 13 1 0.000000112 0.000045709 0.000035210 14 6 0.000148525 0.000263746 0.000152228 15 1 -0.000001440 0.000005573 -0.000042245 16 1 -0.000009314 -0.000088448 -0.000049024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537594 RMS 0.000175178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000426017 RMS 0.000081456 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05325 0.00847 0.01590 0.01847 0.02402 Eigenvalues --- 0.02502 0.03556 0.04540 0.06020 0.06149 Eigenvalues --- 0.06247 0.06284 0.07053 0.07150 0.07243 Eigenvalues --- 0.07744 0.07983 0.08015 0.08173 0.08510 Eigenvalues --- 0.09253 0.09661 0.11522 0.14750 0.14767 Eigenvalues --- 0.15135 0.16980 0.22075 0.36483 0.36484 Eigenvalues --- 0.36694 0.36694 0.36756 0.36760 0.36796 Eigenvalues --- 0.36799 0.36969 0.36976 0.43502 0.45650 Eigenvalues --- 0.50074 0.51186 Eigenvectors required to have negative eigenvalues: R6 R9 D1 D39 A12 1 0.62744 -0.55358 -0.10915 -0.10915 0.10605 A19 R2 R12 D5 D41 1 0.10605 -0.10542 -0.10542 0.10503 0.10503 RFO step: Lambda0=1.910430057D-06 Lambda=-2.25521760D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097824 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000030 ClnCor: largest displacement from symmetrization is 1.66D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00001 0.00000 0.00003 0.00003 2.03310 R2 2.62581 0.00013 0.00000 -0.00051 -0.00051 2.62530 R3 2.62552 -0.00043 0.00000 -0.00037 -0.00037 2.62515 R4 2.03341 -0.00001 0.00000 -0.00009 -0.00009 2.03332 R5 2.03014 0.00000 0.00000 -0.00008 -0.00008 2.03006 R6 3.81259 -0.00005 0.00000 0.00592 0.00592 3.81850 R7 2.03000 0.00000 0.00000 0.00001 0.00001 2.03000 R8 2.03339 -0.00003 0.00000 -0.00010 -0.00010 2.03329 R9 3.81875 0.00024 0.00000 -0.00039 -0.00039 3.81836 R10 2.03307 0.00001 0.00000 0.00003 0.00003 2.03310 R11 2.62552 -0.00043 0.00000 -0.00037 -0.00037 2.62515 R12 2.62581 0.00013 0.00000 -0.00051 -0.00051 2.62530 R13 2.03339 -0.00003 0.00000 -0.00010 -0.00010 2.03329 R14 2.03000 0.00000 0.00000 0.00001 0.00001 2.03000 R15 2.03014 0.00000 0.00000 -0.00008 -0.00008 2.03006 R16 2.03341 -0.00001 0.00000 -0.00009 -0.00009 2.03332 A1 2.06268 -0.00001 0.00000 0.00019 0.00019 2.06287 A2 2.06214 0.00009 0.00000 0.00064 0.00064 2.06277 A3 2.10373 -0.00008 0.00000 -0.00060 -0.00060 2.10313 A4 2.07696 -0.00007 0.00000 0.00003 0.00003 2.07699 A5 2.07455 0.00001 0.00000 0.00030 0.00029 2.07484 A6 1.77877 0.00001 0.00000 -0.00099 -0.00100 1.77777 A7 1.98569 0.00003 0.00000 0.00074 0.00074 1.98644 A8 1.75498 0.00004 0.00000 0.00019 0.00019 1.75517 A9 1.68429 0.00002 0.00000 -0.00106 -0.00106 1.68323 A10 2.07520 0.00004 0.00000 -0.00025 -0.00025 2.07496 A11 2.07717 -0.00006 0.00000 -0.00010 -0.00010 2.07707 A12 1.77722 0.00004 0.00000 0.00051 0.00051 1.77773 A13 1.98635 0.00003 0.00000 0.00020 0.00020 1.98656 A14 1.68299 -0.00007 0.00000 0.00000 0.00000 1.68298 A15 1.75515 0.00002 0.00000 -0.00027 -0.00027 1.75489 A16 2.06214 0.00009 0.00000 0.00064 0.00064 2.06277 A17 2.06268 -0.00001 0.00000 0.00019 0.00019 2.06287 A18 2.10373 -0.00008 0.00000 -0.00060 -0.00060 2.10313 A19 1.77722 0.00004 0.00000 0.00051 0.00051 1.77773 A20 1.75515 0.00002 0.00000 -0.00027 -0.00027 1.75489 A21 1.68299 -0.00007 0.00000 0.00000 0.00000 1.68298 A22 2.07717 -0.00006 0.00000 -0.00010 -0.00010 2.07707 A23 2.07520 0.00004 0.00000 -0.00025 -0.00025 2.07496 A24 1.98635 0.00003 0.00000 0.00020 0.00020 1.98656 A25 1.77877 0.00001 0.00000 -0.00099 -0.00100 1.77777 A26 1.68429 0.00002 0.00000 -0.00106 -0.00106 1.68323 A27 1.75498 0.00004 0.00000 0.00019 0.00019 1.75517 A28 2.07455 0.00001 0.00000 0.00030 0.00029 2.07484 A29 2.07696 -0.00007 0.00000 0.00003 0.00003 2.07699 A30 1.98569 0.00003 0.00000 0.00074 0.00074 1.98644 D1 0.31578 0.00005 0.00000 -0.00053 -0.00053 0.31525 D2 2.86892 0.00000 0.00000 0.00167 0.00167 2.87059 D3 -1.59237 0.00003 0.00000 -0.00011 -0.00011 -1.59248 D4 3.10197 0.00006 0.00000 0.00030 0.00030 3.10227 D5 -0.62807 0.00001 0.00000 0.00249 0.00249 -0.62558 D6 1.19383 0.00004 0.00000 0.00072 0.00072 1.19454 D7 -2.87119 0.00000 0.00000 0.00017 0.00017 -2.87102 D8 -0.31504 0.00002 0.00000 -0.00003 -0.00003 -0.31507 D9 1.59238 0.00005 0.00000 -0.00006 -0.00006 1.59233 D10 0.62569 0.00000 0.00000 -0.00057 -0.00057 0.62512 D11 -3.10135 0.00002 0.00000 -0.00076 -0.00076 -3.10211 D12 -1.19392 0.00005 0.00000 -0.00079 -0.00079 -1.19471 D13 -0.95781 -0.00006 0.00000 -0.00140 -0.00140 -0.95921 D14 1.16053 -0.00004 0.00000 -0.00168 -0.00168 1.15885 D15 -3.10302 0.00000 0.00000 -0.00114 -0.00114 -3.10416 D16 -3.10302 0.00000 0.00000 -0.00114 -0.00114 -3.10416 D17 -0.98468 0.00001 0.00000 -0.00142 -0.00142 -0.98610 D18 1.03496 0.00005 0.00000 -0.00089 -0.00089 1.03407 D19 1.16053 -0.00004 0.00000 -0.00168 -0.00168 1.15885 D20 -3.00432 -0.00003 0.00000 -0.00196 -0.00196 -3.00628 D21 -0.98468 0.00001 0.00000 -0.00142 -0.00142 -0.98610 D22 0.95929 0.00008 0.00000 0.00032 0.00032 0.95961 D23 3.10424 0.00004 0.00000 0.00030 0.00030 3.10453 D24 -1.15893 0.00005 0.00000 0.00045 0.00045 -1.15848 D25 -1.15893 0.00005 0.00000 0.00045 0.00045 -1.15848 D26 0.98602 0.00001 0.00000 0.00043 0.00043 0.98645 D27 3.00604 0.00002 0.00000 0.00058 0.00058 3.00662 D28 3.10424 0.00004 0.00000 0.00030 0.00030 3.10453 D29 -1.03400 -0.00001 0.00000 0.00027 0.00027 -1.03373 D30 0.98602 0.00001 0.00000 0.00043 0.00043 0.98645 D31 1.59238 0.00005 0.00000 -0.00006 -0.00006 1.59233 D32 -0.31504 0.00002 0.00000 -0.00003 -0.00003 -0.31507 D33 -2.87119 0.00000 0.00000 0.00017 0.00017 -2.87102 D34 -1.19392 0.00005 0.00000 -0.00079 -0.00079 -1.19471 D35 -3.10135 0.00002 0.00000 -0.00076 -0.00076 -3.10211 D36 0.62569 0.00000 0.00000 -0.00057 -0.00057 0.62512 D37 -1.59237 0.00003 0.00000 -0.00011 -0.00011 -1.59248 D38 2.86892 0.00000 0.00000 0.00167 0.00167 2.87059 D39 0.31578 0.00005 0.00000 -0.00053 -0.00053 0.31525 D40 1.19383 0.00004 0.00000 0.00072 0.00072 1.19454 D41 -0.62807 0.00001 0.00000 0.00249 0.00249 -0.62558 D42 3.10197 0.00006 0.00000 0.00030 0.00030 3.10227 Item Value Threshold Converged? Maximum Force 0.000426 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.003151 0.001800 NO RMS Displacement 0.000978 0.001200 YES Predicted change in Energy=-1.720723D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.313021 1.405255 0.000323 2 1 0 1.324491 1.771898 0.000181 3 6 0 -0.232009 0.983332 1.206527 4 1 0 0.231571 1.295387 2.126017 5 1 0 -1.296261 0.856074 1.278695 6 6 0 -0.232163 0.983258 -1.205697 7 1 0 -1.296346 0.855555 -1.277683 8 1 0 0.231300 1.295064 -2.125311 9 6 0 -0.313021 -1.405255 0.000323 10 1 0 -1.324491 -1.771898 0.000181 11 6 0 0.232163 -0.983258 -1.205697 12 1 0 -0.231300 -1.295064 -2.125311 13 1 0 1.296346 -0.855555 -1.277683 14 6 0 0.232009 -0.983332 1.206527 15 1 0 1.296261 -0.856074 1.278695 16 1 0 -0.231571 -1.295387 2.126017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075871 0.000000 3 C 1.389247 2.121273 0.000000 4 H 2.130090 2.437359 1.075986 0.000000 5 H 2.127352 3.056415 1.074260 1.801450 0.000000 6 C 1.389169 2.121147 2.412224 3.378282 2.705676 7 H 2.127330 3.056372 2.705631 3.756748 2.556378 8 H 2.130057 2.437243 3.378310 4.251328 3.756783 9 C 2.879392 3.574318 2.677096 3.479745 2.777518 10 H 3.574318 4.424431 3.200012 4.043358 2.922606 11 C 2.676942 3.199719 3.146706 4.036402 3.448395 12 H 3.479415 4.042828 4.036365 4.999848 4.165188 13 H 2.776957 2.921855 3.447996 4.164790 4.023227 14 C 2.677096 3.200012 2.020664 2.457239 2.392537 15 H 2.777518 2.922606 2.392537 2.545644 3.106867 16 H 3.479745 4.043358 2.457239 2.631845 2.545644 6 7 8 9 10 6 C 0.000000 7 H 1.074232 0.000000 8 H 1.075970 1.801484 0.000000 9 C 2.676942 2.776957 3.479415 0.000000 10 H 3.199719 2.921855 4.042828 1.075871 0.000000 11 C 2.020590 2.392228 2.456917 1.389169 2.121147 12 H 2.456917 2.545183 2.631114 2.130057 2.437243 13 H 2.392228 3.106437 2.545183 2.127330 3.056372 14 C 3.146706 3.447996 4.036365 1.389247 2.121273 15 H 3.448395 4.023227 4.165188 2.127352 3.056415 16 H 4.036402 4.164790 4.999848 2.130090 2.437359 11 12 13 14 15 11 C 0.000000 12 H 1.075970 0.000000 13 H 1.074232 1.801484 0.000000 14 C 2.412224 3.378310 2.705631 0.000000 15 H 2.705676 3.756783 2.556378 1.074260 0.000000 16 H 3.378282 4.251328 3.756748 1.075986 1.801450 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265208 1.415058 -0.000061 2 1 0 1.263669 1.815775 -0.000203 3 6 0 -0.265208 0.974903 1.206144 4 1 0 0.187528 1.302492 2.125634 5 1 0 -1.324534 0.811643 1.278312 6 6 0 -0.265359 0.974823 -1.206080 7 1 0 -1.324602 0.811122 -1.278067 8 1 0 0.187269 1.302160 -2.125695 9 6 0 -0.265208 -1.415058 -0.000061 10 1 0 -1.263669 -1.815775 -0.000203 11 6 0 0.265359 -0.974823 -1.206080 12 1 0 -0.187269 -1.302160 -2.125695 13 1 0 1.324602 -0.811122 -1.278067 14 6 0 0.265208 -0.974903 1.206144 15 1 0 1.324534 -0.811643 1.278312 16 1 0 -0.187528 -1.302492 2.125634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910827 4.0330087 2.4714491 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7566579209 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\d\{opt ts}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000092 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322375 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045956 -0.000032763 0.000013868 2 1 -0.000010542 -0.000014110 0.000007602 3 6 -0.000013093 -0.000028801 0.000060559 4 1 -0.000003653 0.000008029 0.000008430 5 1 0.000015024 -0.000018788 -0.000014623 6 6 -0.000020268 -0.000012800 -0.000070407 7 1 -0.000003458 0.000004985 0.000010100 8 1 -0.000009075 0.000026178 -0.000015530 9 6 -0.000045956 0.000032763 0.000013868 10 1 0.000010542 0.000014110 0.000007602 11 6 0.000020268 0.000012800 -0.000070407 12 1 0.000009075 -0.000026178 -0.000015530 13 1 0.000003458 -0.000004985 0.000010100 14 6 0.000013093 0.000028801 0.000060559 15 1 -0.000015024 0.000018788 -0.000014623 16 1 0.000003653 -0.000008029 0.000008430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070407 RMS 0.000025848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068664 RMS 0.000018356 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05341 0.00768 0.01358 0.01938 0.02402 Eigenvalues --- 0.02478 0.03557 0.04541 0.06018 0.06089 Eigenvalues --- 0.06185 0.06249 0.07055 0.07166 0.07270 Eigenvalues --- 0.07762 0.07980 0.08018 0.08101 0.08585 Eigenvalues --- 0.09250 0.09773 0.11520 0.14751 0.15054 Eigenvalues --- 0.15246 0.16975 0.22075 0.36483 0.36488 Eigenvalues --- 0.36691 0.36694 0.36756 0.36766 0.36799 Eigenvalues --- 0.36801 0.36969 0.36977 0.43505 0.45236 Eigenvalues --- 0.50074 0.51546 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D5 D38 1 -0.57836 0.56160 0.12535 0.12535 0.11403 D2 D1 D39 A6 A25 1 0.11403 -0.10763 -0.10763 -0.10501 -0.10501 RFO step: Lambda0=8.307534664D-09 Lambda=-2.65652432D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037471 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 4.08D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00001 0.00000 -0.00005 -0.00005 2.03306 R2 2.62530 0.00004 0.00000 0.00007 0.00007 2.62537 R3 2.62515 0.00007 0.00000 0.00018 0.00018 2.62533 R4 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R5 2.03006 -0.00001 0.00000 -0.00005 -0.00005 2.03001 R6 3.81850 -0.00007 0.00000 -0.00046 -0.00046 3.81805 R7 2.03000 0.00000 0.00000 0.00001 0.00001 2.03001 R8 2.03329 0.00002 0.00000 0.00005 0.00005 2.03334 R9 3.81836 0.00000 0.00000 0.00001 0.00001 3.81837 R10 2.03310 -0.00001 0.00000 -0.00005 -0.00005 2.03306 R11 2.62515 0.00007 0.00000 0.00018 0.00018 2.62533 R12 2.62530 0.00004 0.00000 0.00007 0.00007 2.62537 R13 2.03329 0.00002 0.00000 0.00005 0.00005 2.03334 R14 2.03000 0.00000 0.00000 0.00001 0.00001 2.03001 R15 2.03006 -0.00001 0.00000 -0.00005 -0.00005 2.03001 R16 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 A1 2.06287 -0.00002 0.00000 -0.00006 -0.00006 2.06280 A2 2.06277 0.00000 0.00000 0.00006 0.00006 2.06283 A3 2.10313 0.00002 0.00000 0.00010 0.00010 2.10324 A4 2.07699 0.00001 0.00000 0.00023 0.00023 2.07722 A5 2.07484 -0.00001 0.00000 -0.00012 -0.00012 2.07472 A6 1.77777 0.00000 0.00000 -0.00025 -0.00025 1.77752 A7 1.98644 0.00000 0.00000 0.00011 0.00011 1.98654 A8 1.75517 0.00000 0.00000 0.00002 0.00002 1.75519 A9 1.68323 0.00000 0.00000 -0.00016 -0.00016 1.68308 A10 2.07496 -0.00001 0.00000 -0.00020 -0.00020 2.07476 A11 2.07707 0.00001 0.00000 0.00011 0.00011 2.07718 A12 1.77773 -0.00002 0.00000 -0.00019 -0.00019 1.77755 A13 1.98656 0.00000 0.00000 -0.00004 -0.00004 1.98651 A14 1.68298 0.00002 0.00000 0.00011 0.00011 1.68309 A15 1.75489 0.00002 0.00000 0.00032 0.00032 1.75520 A16 2.06277 0.00000 0.00000 0.00006 0.00006 2.06283 A17 2.06287 -0.00002 0.00000 -0.00006 -0.00006 2.06280 A18 2.10313 0.00002 0.00000 0.00010 0.00010 2.10324 A19 1.77773 -0.00002 0.00000 -0.00019 -0.00019 1.77755 A20 1.75489 0.00002 0.00000 0.00032 0.00032 1.75520 A21 1.68298 0.00002 0.00000 0.00011 0.00011 1.68309 A22 2.07707 0.00001 0.00000 0.00011 0.00011 2.07718 A23 2.07496 -0.00001 0.00000 -0.00020 -0.00020 2.07476 A24 1.98656 0.00000 0.00000 -0.00004 -0.00004 1.98651 A25 1.77777 0.00000 0.00000 -0.00025 -0.00025 1.77752 A26 1.68323 0.00000 0.00000 -0.00016 -0.00016 1.68308 A27 1.75517 0.00000 0.00000 0.00002 0.00002 1.75519 A28 2.07484 -0.00001 0.00000 -0.00012 -0.00012 2.07472 A29 2.07699 0.00001 0.00000 0.00023 0.00023 2.07722 A30 1.98644 0.00000 0.00000 0.00011 0.00011 1.98654 D1 0.31525 0.00000 0.00000 0.00020 0.00020 0.31545 D2 2.87059 0.00001 0.00000 0.00063 0.00063 2.87122 D3 -1.59248 0.00000 0.00000 0.00024 0.00024 -1.59224 D4 3.10227 0.00002 0.00000 0.00052 0.00052 3.10280 D5 -0.62558 0.00003 0.00000 0.00095 0.00095 -0.62463 D6 1.19454 0.00002 0.00000 0.00056 0.00056 1.19511 D7 -2.87102 0.00000 0.00000 0.00005 0.00005 -2.87097 D8 -0.31507 -0.00001 0.00000 -0.00020 -0.00020 -0.31527 D9 1.59233 0.00000 0.00000 0.00011 0.00011 1.59243 D10 0.62512 -0.00001 0.00000 -0.00025 -0.00025 0.62488 D11 -3.10211 -0.00002 0.00000 -0.00050 -0.00050 -3.10261 D12 -1.19471 -0.00001 0.00000 -0.00019 -0.00019 -1.19491 D13 -0.95921 0.00001 0.00000 -0.00045 -0.00045 -0.95966 D14 1.15885 0.00000 0.00000 -0.00069 -0.00069 1.15816 D15 -3.10416 0.00001 0.00000 -0.00062 -0.00062 -3.10478 D16 -3.10416 0.00001 0.00000 -0.00062 -0.00062 -3.10478 D17 -0.98610 0.00000 0.00000 -0.00086 -0.00086 -0.98696 D18 1.03407 0.00000 0.00000 -0.00078 -0.00078 1.03329 D19 1.15885 0.00000 0.00000 -0.00069 -0.00069 1.15816 D20 -3.00628 -0.00001 0.00000 -0.00093 -0.00093 -3.00721 D21 -0.98610 0.00000 0.00000 -0.00086 -0.00086 -0.98696 D22 0.95961 -0.00002 0.00000 -0.00033 -0.00033 0.95928 D23 3.10453 -0.00001 0.00000 -0.00016 -0.00016 3.10437 D24 -1.15848 -0.00001 0.00000 -0.00011 -0.00011 -1.15859 D25 -1.15848 -0.00001 0.00000 -0.00011 -0.00011 -1.15859 D26 0.98645 0.00000 0.00000 0.00006 0.00006 0.98650 D27 3.00662 0.00001 0.00000 0.00011 0.00011 3.00673 D28 3.10453 -0.00001 0.00000 -0.00016 -0.00016 3.10437 D29 -1.03373 0.00000 0.00000 0.00000 0.00000 -1.03372 D30 0.98645 0.00000 0.00000 0.00006 0.00006 0.98650 D31 1.59233 0.00000 0.00000 0.00011 0.00011 1.59243 D32 -0.31507 -0.00001 0.00000 -0.00020 -0.00020 -0.31527 D33 -2.87102 0.00000 0.00000 0.00005 0.00005 -2.87097 D34 -1.19471 -0.00001 0.00000 -0.00019 -0.00019 -1.19491 D35 -3.10211 -0.00002 0.00000 -0.00050 -0.00050 -3.10261 D36 0.62512 -0.00001 0.00000 -0.00025 -0.00025 0.62488 D37 -1.59248 0.00000 0.00000 0.00024 0.00024 -1.59224 D38 2.87059 0.00001 0.00000 0.00063 0.00063 2.87122 D39 0.31525 0.00000 0.00000 0.00020 0.00020 0.31545 D40 1.19454 0.00002 0.00000 0.00056 0.00056 1.19511 D41 -0.62558 0.00003 0.00000 0.00095 0.00095 -0.62463 D42 3.10227 0.00002 0.00000 0.00052 0.00052 3.10280 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001123 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-1.286638D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0207 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0206 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3892 -DE/DX = 0.0001 ! ! R12 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1935 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1882 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5006 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0029 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8796 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8587 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8144 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5638 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4422 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8862 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0075 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8566 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8213 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.4278 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5476 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1882 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1935 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5006 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8566 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5476 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4278 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0075 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8862 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8213 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8587 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.4422 -DE/DX = 0.0 ! ! A27 A(3,14,16) 100.5638 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8796 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0029 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8144 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0627 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4725 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2423 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7472 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.843 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4422 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.4975 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.0522 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2336 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.817 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.7378 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -68.452 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.9584 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 66.3973 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -177.8553 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -177.8553 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -56.4996 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 59.2478 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 66.3973 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -172.247 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -56.4996 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.9816 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 177.8767 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -66.3759 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -66.3759 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.5192 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 172.2665 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 177.8767 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -59.2282 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.5192 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 91.2336 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -18.0522 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -164.4975 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -68.452 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.7378 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 35.817 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -91.2423 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 164.4725 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 18.0627 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 68.4422 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -35.843 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 177.7472 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.313021 1.405255 0.000323 2 1 0 1.324491 1.771898 0.000181 3 6 0 -0.232009 0.983332 1.206527 4 1 0 0.231571 1.295387 2.126017 5 1 0 -1.296261 0.856074 1.278695 6 6 0 -0.232163 0.983258 -1.205697 7 1 0 -1.296346 0.855555 -1.277683 8 1 0 0.231300 1.295064 -2.125311 9 6 0 -0.313021 -1.405255 0.000323 10 1 0 -1.324491 -1.771898 0.000181 11 6 0 0.232163 -0.983258 -1.205697 12 1 0 -0.231300 -1.295064 -2.125311 13 1 0 1.296346 -0.855555 -1.277683 14 6 0 0.232009 -0.983332 1.206527 15 1 0 1.296261 -0.856074 1.278695 16 1 0 -0.231571 -1.295387 2.126017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075871 0.000000 3 C 1.389247 2.121273 0.000000 4 H 2.130090 2.437359 1.075986 0.000000 5 H 2.127352 3.056415 1.074260 1.801450 0.000000 6 C 1.389169 2.121147 2.412224 3.378282 2.705676 7 H 2.127330 3.056372 2.705631 3.756748 2.556378 8 H 2.130057 2.437243 3.378310 4.251328 3.756783 9 C 2.879392 3.574318 2.677096 3.479745 2.777518 10 H 3.574318 4.424431 3.200012 4.043358 2.922606 11 C 2.676942 3.199719 3.146706 4.036402 3.448395 12 H 3.479415 4.042828 4.036365 4.999848 4.165188 13 H 2.776957 2.921855 3.447996 4.164790 4.023227 14 C 2.677096 3.200012 2.020664 2.457239 2.392537 15 H 2.777518 2.922606 2.392537 2.545644 3.106867 16 H 3.479745 4.043358 2.457239 2.631845 2.545644 6 7 8 9 10 6 C 0.000000 7 H 1.074232 0.000000 8 H 1.075970 1.801484 0.000000 9 C 2.676942 2.776957 3.479415 0.000000 10 H 3.199719 2.921855 4.042828 1.075871 0.000000 11 C 2.020590 2.392228 2.456917 1.389169 2.121147 12 H 2.456917 2.545183 2.631114 2.130057 2.437243 13 H 2.392228 3.106437 2.545183 2.127330 3.056372 14 C 3.146706 3.447996 4.036365 1.389247 2.121273 15 H 3.448395 4.023227 4.165188 2.127352 3.056415 16 H 4.036402 4.164790 4.999848 2.130090 2.437359 11 12 13 14 15 11 C 0.000000 12 H 1.075970 0.000000 13 H 1.074232 1.801484 0.000000 14 C 2.412224 3.378310 2.705631 0.000000 15 H 2.705676 3.756783 2.556378 1.074260 0.000000 16 H 3.378282 4.251328 3.756748 1.075986 1.801450 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265208 1.415058 -0.000061 2 1 0 1.263669 1.815775 -0.000203 3 6 0 -0.265208 0.974903 1.206144 4 1 0 0.187528 1.302492 2.125634 5 1 0 -1.324534 0.811643 1.278312 6 6 0 -0.265359 0.974823 -1.206080 7 1 0 -1.324602 0.811122 -1.278067 8 1 0 0.187269 1.302160 -2.125695 9 6 0 -0.265208 -1.415058 -0.000061 10 1 0 -1.263669 -1.815775 -0.000203 11 6 0 0.265359 -0.974823 -1.206080 12 1 0 -0.187269 -1.302160 -2.125695 13 1 0 1.324602 -0.811122 -1.278067 14 6 0 0.265208 -0.974903 1.206144 15 1 0 1.324534 -0.811643 1.278312 16 1 0 -0.187528 -1.302492 2.125634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910827 4.0330087 2.4714491 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95521 -0.87204 Alpha occ. eigenvalues -- -0.76460 -0.74763 -0.65470 -0.63084 -0.60684 Alpha occ. eigenvalues -- -0.57226 -0.52885 -0.50794 -0.50755 -0.50299 Alpha occ. eigenvalues -- -0.47898 -0.33706 -0.28110 Alpha virt. eigenvalues -- 0.14418 0.20672 0.28000 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32787 0.33097 0.34110 0.37756 0.38026 Alpha virt. eigenvalues -- 0.38458 0.38821 0.41871 0.53030 0.53984 Alpha virt. eigenvalues -- 0.57310 0.57359 0.88002 0.88841 0.89371 Alpha virt. eigenvalues -- 0.93597 0.97946 0.98264 1.06959 1.07132 Alpha virt. eigenvalues -- 1.07496 1.09166 1.12132 1.14690 1.20029 Alpha virt. eigenvalues -- 1.26119 1.28956 1.29577 1.31544 1.33175 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40626 1.41960 1.43378 Alpha virt. eigenvalues -- 1.45971 1.48841 1.61270 1.62734 1.67691 Alpha virt. eigenvalues -- 1.77725 1.95833 2.00043 2.28257 2.30787 Alpha virt. eigenvalues -- 2.75405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303657 0.407700 0.438412 -0.044495 -0.049724 0.438470 2 H 0.407700 0.468722 -0.042368 -0.002380 0.002274 -0.042389 3 C 0.438412 -0.042368 5.372963 0.387638 0.397077 -0.112881 4 H -0.044495 -0.002380 0.387638 0.471814 -0.024084 0.003388 5 H -0.049724 0.002274 0.397077 -0.024084 0.474396 0.000555 6 C 0.438470 -0.042389 -0.112881 0.003388 0.000555 5.373174 7 H -0.049717 0.002274 0.000557 -0.000042 0.001854 0.397088 8 H -0.044495 -0.002379 0.003387 -0.000062 -0.000042 0.387644 9 C -0.052598 0.000009 -0.055751 0.001083 -0.006378 -0.055775 10 H 0.000009 0.000004 0.000218 -0.000016 0.000396 0.000216 11 C -0.055775 0.000216 -0.018470 0.000187 0.000460 0.093271 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010561 13 H -0.006387 0.000397 0.000461 -0.000011 -0.000005 -0.020998 14 C -0.055751 0.000218 0.093442 -0.010554 -0.020983 -0.018470 15 H -0.006378 0.000396 -0.020983 -0.000562 0.000957 0.000460 16 H 0.001083 -0.000016 -0.010554 -0.000291 -0.000562 0.000187 7 8 9 10 11 12 1 C -0.049717 -0.044495 -0.052598 0.000009 -0.055775 0.001084 2 H 0.002274 -0.002379 0.000009 0.000004 0.000216 -0.000016 3 C 0.000557 0.003387 -0.055751 0.000218 -0.018470 0.000187 4 H -0.000042 -0.000062 0.001083 -0.000016 0.000187 0.000000 5 H 0.001854 -0.000042 -0.006378 0.000396 0.000460 -0.000011 6 C 0.397088 0.387644 -0.055775 0.000216 0.093271 -0.010561 7 H 0.474356 -0.024073 -0.006387 0.000397 -0.020998 -0.000563 8 H -0.024073 0.471778 0.001084 -0.000016 -0.010561 -0.000292 9 C -0.006387 0.001084 5.303657 0.407700 0.438470 -0.044495 10 H 0.000397 -0.000016 0.407700 0.468722 -0.042389 -0.002379 11 C -0.020998 -0.010561 0.438470 -0.042389 5.373174 0.387644 12 H -0.000563 -0.000292 -0.044495 -0.002379 0.387644 0.471778 13 H 0.000959 -0.000563 -0.049717 0.002274 0.397088 -0.024073 14 C 0.000461 0.000187 0.438412 -0.042368 -0.112881 0.003387 15 H -0.000005 -0.000011 -0.049724 0.002274 0.000555 -0.000042 16 H -0.000011 0.000000 -0.044495 -0.002380 0.003388 -0.000062 13 14 15 16 1 C -0.006387 -0.055751 -0.006378 0.001083 2 H 0.000397 0.000218 0.000396 -0.000016 3 C 0.000461 0.093442 -0.020983 -0.010554 4 H -0.000011 -0.010554 -0.000562 -0.000291 5 H -0.000005 -0.020983 0.000957 -0.000562 6 C -0.020998 -0.018470 0.000460 0.000187 7 H 0.000959 0.000461 -0.000005 -0.000011 8 H -0.000563 0.000187 -0.000011 0.000000 9 C -0.049717 0.438412 -0.049724 -0.044495 10 H 0.002274 -0.042368 0.002274 -0.002380 11 C 0.397088 -0.112881 0.000555 0.003388 12 H -0.024073 0.003387 -0.000042 -0.000062 13 H 0.474356 0.000557 0.001854 -0.000042 14 C 0.000557 5.372963 0.397077 0.387638 15 H 0.001854 0.397077 0.474396 -0.024084 16 H -0.000042 0.387638 -0.024084 0.471814 Mulliken charges: 1 1 C -0.225095 2 H 0.207339 3 C -0.433336 4 H 0.218387 5 H 0.223820 6 C -0.433380 7 H 0.223851 8 H 0.218415 9 C -0.225095 10 H 0.207339 11 C -0.433380 12 H 0.218415 13 H 0.223851 14 C -0.433336 15 H 0.223820 16 H 0.218387 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017756 3 C 0.008871 6 C 0.008886 9 C -0.017756 11 C 0.008886 14 C 0.008871 Electronic spatial extent (au): = 569.9146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0005 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9118 YY= -44.3385 ZZ= -35.6428 XY= 2.0914 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0525 YY= -5.3741 ZZ= 3.3216 XY= 2.0914 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0040 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0030 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.6033 YYYY= -404.2189 ZZZZ= -308.2134 XXXY= 3.8270 XXXZ= 0.0000 YYYX= 14.8525 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.6586 XXZZ= -68.8890 YYZZ= -111.4288 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.3988 N-N= 2.317566579209D+02 E-N=-1.001854382159D+03 KE= 2.312270616176D+02 Symmetry A KE= 1.160251769660D+02 Symmetry B KE= 1.152018846516D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RHF|3-21G|C6H10|YQ711|29-Nov-2013|0 ||# opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity||Tit le Card Required||0,1|C,0.3130209726,1.4052553997,0.000322845|H,1.3244 911688,1.7718975496,0.0001807776|C,-0.2320092819,0.9833323306,1.206527 1403|H,0.2315706004,1.2953868502,2.126017105|H,-1.2962613317,0.8560736 182,1.278694971|C,-0.2321632461,0.983257992,-1.2056968053|H,-1.2963460 838,0.8555550891,-1.2776832933|H,0.2313002949,1.2950640928,-2.12531134 04|C,-0.3130209726,-1.4052553997,0.000322845|H,-1.3244911688,-1.771897 5496,0.0001807776|C,0.2321632461,-0.983257992,-1.2056968053|H,-0.23130 02949,-1.2950640928,-2.1253113404|H,1.2963460838,-0.8555550891,-1.2776 832933|C,0.2320092819,-0.9833323306,1.2065271403|H,1.2962613317,-0.856 0736182,1.278694971|H,-0.2315706004,-1.2953868502,2.126017105||Version =EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=1.845e-009|RMSF=2.585 e-005|Dipole=0.,0.,-0.0002063|Quadrupole=1.6250209,-4.0945293,2.469508 4,1.3642667,0.,0.|PG=C02 [X(C6H10)]||@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 13:29:31 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\d\{opt ts}.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3130209726,1.4052553997,0.000322845 H,0,1.3244911688,1.7718975496,0.0001807776 C,0,-0.2320092819,0.9833323306,1.2065271403 H,0,0.2315706004,1.2953868502,2.126017105 H,0,-1.2962613317,0.8560736182,1.278694971 C,0,-0.2321632461,0.983257992,-1.2056968053 H,0,-1.2963460838,0.8555550891,-1.2776832933 H,0,0.2313002949,1.2950640928,-2.1253113404 C,0,-0.3130209726,-1.4052553997,0.000322845 H,0,-1.3244911688,-1.7718975496,0.0001807776 C,0,0.2321632461,-0.983257992,-1.2056968053 H,0,-0.2313002949,-1.2950640928,-2.1253113404 H,0,1.2963460838,-0.8555550891,-1.2776832933 C,0,0.2320092819,-0.9833323306,1.2065271403 H,0,1.2962613317,-0.8560736182,1.278694971 H,0,-0.2315706004,-1.2953868502,2.126017105 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0207 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0206 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1935 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1882 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5006 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0029 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8796 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8587 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8144 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.5638 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.4422 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8862 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0075 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8566 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8213 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 96.4278 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 100.5476 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1882 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1935 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5006 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8566 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 100.5476 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 96.4278 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0075 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8862 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8213 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8587 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 96.4422 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 100.5638 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8796 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.0029 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8144 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0627 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4725 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -91.2423 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7472 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.843 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 68.4422 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -164.4975 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -18.0522 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 91.2336 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 35.817 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.7378 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -68.452 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) -54.9584 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 66.3973 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) -177.8553 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) -177.8553 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -56.4996 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 59.2478 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) 66.3973 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) -172.247 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -56.4996 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 54.9816 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) 177.8767 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) -66.3759 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -66.3759 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 56.5192 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) 172.2665 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 177.8767 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -59.2282 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 56.5192 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 91.2336 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -18.0522 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -164.4975 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -68.452 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.7378 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 35.817 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -91.2423 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 164.4725 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 18.0627 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) 68.4422 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -35.843 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 177.7472 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.313021 1.405255 0.000323 2 1 0 1.324491 1.771898 0.000181 3 6 0 -0.232009 0.983332 1.206527 4 1 0 0.231571 1.295387 2.126017 5 1 0 -1.296261 0.856074 1.278695 6 6 0 -0.232163 0.983258 -1.205697 7 1 0 -1.296346 0.855555 -1.277683 8 1 0 0.231300 1.295064 -2.125311 9 6 0 -0.313021 -1.405255 0.000323 10 1 0 -1.324491 -1.771898 0.000181 11 6 0 0.232163 -0.983258 -1.205697 12 1 0 -0.231300 -1.295064 -2.125311 13 1 0 1.296346 -0.855555 -1.277683 14 6 0 0.232009 -0.983332 1.206527 15 1 0 1.296261 -0.856074 1.278695 16 1 0 -0.231571 -1.295387 2.126017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075871 0.000000 3 C 1.389247 2.121273 0.000000 4 H 2.130090 2.437359 1.075986 0.000000 5 H 2.127352 3.056415 1.074260 1.801450 0.000000 6 C 1.389169 2.121147 2.412224 3.378282 2.705676 7 H 2.127330 3.056372 2.705631 3.756748 2.556378 8 H 2.130057 2.437243 3.378310 4.251328 3.756783 9 C 2.879392 3.574318 2.677096 3.479745 2.777518 10 H 3.574318 4.424431 3.200012 4.043358 2.922606 11 C 2.676942 3.199719 3.146706 4.036402 3.448395 12 H 3.479415 4.042828 4.036365 4.999848 4.165188 13 H 2.776957 2.921855 3.447996 4.164790 4.023227 14 C 2.677096 3.200012 2.020664 2.457239 2.392537 15 H 2.777518 2.922606 2.392537 2.545644 3.106867 16 H 3.479745 4.043358 2.457239 2.631845 2.545644 6 7 8 9 10 6 C 0.000000 7 H 1.074232 0.000000 8 H 1.075970 1.801484 0.000000 9 C 2.676942 2.776957 3.479415 0.000000 10 H 3.199719 2.921855 4.042828 1.075871 0.000000 11 C 2.020590 2.392228 2.456917 1.389169 2.121147 12 H 2.456917 2.545183 2.631114 2.130057 2.437243 13 H 2.392228 3.106437 2.545183 2.127330 3.056372 14 C 3.146706 3.447996 4.036365 1.389247 2.121273 15 H 3.448395 4.023227 4.165188 2.127352 3.056415 16 H 4.036402 4.164790 4.999848 2.130090 2.437359 11 12 13 14 15 11 C 0.000000 12 H 1.075970 0.000000 13 H 1.074232 1.801484 0.000000 14 C 2.412224 3.378310 2.705631 0.000000 15 H 2.705676 3.756783 2.556378 1.074260 0.000000 16 H 3.378282 4.251328 3.756748 1.075986 1.801450 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265208 1.415058 -0.000061 2 1 0 1.263669 1.815775 -0.000203 3 6 0 -0.265208 0.974903 1.206144 4 1 0 0.187528 1.302492 2.125634 5 1 0 -1.324534 0.811643 1.278312 6 6 0 -0.265359 0.974823 -1.206080 7 1 0 -1.324602 0.811122 -1.278067 8 1 0 0.187269 1.302160 -2.125695 9 6 0 -0.265208 -1.415058 -0.000061 10 1 0 -1.263669 -1.815775 -0.000203 11 6 0 0.265359 -0.974823 -1.206080 12 1 0 -0.187269 -1.302160 -2.125695 13 1 0 1.324602 -0.811122 -1.278067 14 6 0 0.265208 -0.974903 1.206144 15 1 0 1.324534 -0.811643 1.278312 16 1 0 -0.187528 -1.302492 2.125634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910827 4.0330087 2.4714491 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7566579209 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\d\{opt ts}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322375 A.U. after 1 cycles NFock= 1 Conv=0.17D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.73D+01 3.50D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.61D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.00D-03 2.67D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.06D-04 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.35D-10 5.51D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.22D-11 1.61D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.12D-12 4.60D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.88D-14 8.07D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 6.98D-02 1.25D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 4.69D-03 3.00D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 7.76D-05 2.30D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.90D-07 1.80D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.65D-09 1.99D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 4.11D-11 1.49D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 3.42D-13 1.21D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.64D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 171 with 27 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95521 -0.87204 Alpha occ. eigenvalues -- -0.76460 -0.74763 -0.65470 -0.63084 -0.60684 Alpha occ. eigenvalues -- -0.57226 -0.52885 -0.50794 -0.50755 -0.50299 Alpha occ. eigenvalues -- -0.47898 -0.33706 -0.28110 Alpha virt. eigenvalues -- 0.14418 0.20672 0.28000 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32787 0.33097 0.34110 0.37756 0.38026 Alpha virt. eigenvalues -- 0.38458 0.38821 0.41871 0.53030 0.53984 Alpha virt. eigenvalues -- 0.57310 0.57359 0.88002 0.88841 0.89371 Alpha virt. eigenvalues -- 0.93597 0.97946 0.98264 1.06959 1.07132 Alpha virt. eigenvalues -- 1.07496 1.09166 1.12132 1.14690 1.20029 Alpha virt. eigenvalues -- 1.26119 1.28956 1.29577 1.31544 1.33175 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40626 1.41960 1.43378 Alpha virt. eigenvalues -- 1.45971 1.48841 1.61270 1.62734 1.67691 Alpha virt. eigenvalues -- 1.77725 1.95833 2.00043 2.28257 2.30787 Alpha virt. eigenvalues -- 2.75405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303657 0.407700 0.438412 -0.044495 -0.049724 0.438470 2 H 0.407700 0.468722 -0.042368 -0.002380 0.002274 -0.042389 3 C 0.438412 -0.042368 5.372963 0.387638 0.397077 -0.112881 4 H -0.044495 -0.002380 0.387638 0.471814 -0.024084 0.003388 5 H -0.049724 0.002274 0.397077 -0.024084 0.474396 0.000555 6 C 0.438470 -0.042389 -0.112881 0.003388 0.000555 5.373174 7 H -0.049717 0.002274 0.000557 -0.000042 0.001854 0.397088 8 H -0.044495 -0.002379 0.003387 -0.000062 -0.000042 0.387644 9 C -0.052598 0.000009 -0.055751 0.001083 -0.006378 -0.055775 10 H 0.000009 0.000004 0.000218 -0.000016 0.000396 0.000216 11 C -0.055775 0.000216 -0.018470 0.000187 0.000460 0.093271 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010561 13 H -0.006387 0.000397 0.000461 -0.000011 -0.000005 -0.020998 14 C -0.055751 0.000218 0.093442 -0.010554 -0.020983 -0.018470 15 H -0.006378 0.000396 -0.020983 -0.000562 0.000957 0.000460 16 H 0.001083 -0.000016 -0.010554 -0.000291 -0.000562 0.000187 7 8 9 10 11 12 1 C -0.049717 -0.044495 -0.052598 0.000009 -0.055775 0.001084 2 H 0.002274 -0.002379 0.000009 0.000004 0.000216 -0.000016 3 C 0.000557 0.003387 -0.055751 0.000218 -0.018470 0.000187 4 H -0.000042 -0.000062 0.001083 -0.000016 0.000187 0.000000 5 H 0.001854 -0.000042 -0.006378 0.000396 0.000460 -0.000011 6 C 0.397088 0.387644 -0.055775 0.000216 0.093271 -0.010561 7 H 0.474356 -0.024073 -0.006387 0.000397 -0.020998 -0.000563 8 H -0.024073 0.471778 0.001084 -0.000016 -0.010561 -0.000292 9 C -0.006387 0.001084 5.303657 0.407700 0.438470 -0.044495 10 H 0.000397 -0.000016 0.407700 0.468722 -0.042389 -0.002379 11 C -0.020998 -0.010561 0.438470 -0.042389 5.373174 0.387644 12 H -0.000563 -0.000292 -0.044495 -0.002379 0.387644 0.471778 13 H 0.000959 -0.000563 -0.049717 0.002274 0.397088 -0.024073 14 C 0.000461 0.000187 0.438412 -0.042368 -0.112881 0.003387 15 H -0.000005 -0.000011 -0.049724 0.002274 0.000555 -0.000042 16 H -0.000011 0.000000 -0.044495 -0.002380 0.003388 -0.000062 13 14 15 16 1 C -0.006387 -0.055751 -0.006378 0.001083 2 H 0.000397 0.000218 0.000396 -0.000016 3 C 0.000461 0.093442 -0.020983 -0.010554 4 H -0.000011 -0.010554 -0.000562 -0.000291 5 H -0.000005 -0.020983 0.000957 -0.000562 6 C -0.020998 -0.018470 0.000460 0.000187 7 H 0.000959 0.000461 -0.000005 -0.000011 8 H -0.000563 0.000187 -0.000011 0.000000 9 C -0.049717 0.438412 -0.049724 -0.044495 10 H 0.002274 -0.042368 0.002274 -0.002380 11 C 0.397088 -0.112881 0.000555 0.003388 12 H -0.024073 0.003387 -0.000042 -0.000062 13 H 0.474356 0.000557 0.001854 -0.000042 14 C 0.000557 5.372963 0.397077 0.387638 15 H 0.001854 0.397077 0.474396 -0.024084 16 H -0.000042 0.387638 -0.024084 0.471814 Mulliken charges: 1 1 C -0.225095 2 H 0.207339 3 C -0.433336 4 H 0.218387 5 H 0.223820 6 C -0.433380 7 H 0.223851 8 H 0.218415 9 C -0.225095 10 H 0.207339 11 C -0.433380 12 H 0.218415 13 H 0.223851 14 C -0.433336 15 H 0.223820 16 H 0.218387 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017756 3 C 0.008871 6 C 0.008886 9 C -0.017756 11 C 0.008886 14 C 0.008871 APT charges: 1 1 C -0.212341 2 H 0.027447 3 C 0.084224 4 H 0.017936 5 H -0.009722 6 C 0.084149 7 H -0.009682 8 H 0.017989 9 C -0.212341 10 H 0.027447 11 C 0.084149 12 H 0.017989 13 H -0.009682 14 C 0.084224 15 H -0.009722 16 H 0.017936 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184894 3 C 0.092439 6 C 0.092455 9 C -0.184894 11 C 0.092455 14 C 0.092439 Electronic spatial extent (au): = 569.9146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0005 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9118 YY= -44.3385 ZZ= -35.6428 XY= 2.0914 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0525 YY= -5.3741 ZZ= 3.3216 XY= 2.0914 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0040 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0030 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.6033 YYYY= -404.2189 ZZZZ= -308.2134 XXXY= 3.8270 XXXZ= 0.0000 YYYX= 14.8525 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.6586 XXZZ= -68.8890 YYZZ= -111.4288 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.3988 N-N= 2.317566579209D+02 E-N=-1.001854382161D+03 KE= 2.312270616190D+02 Symmetry A KE= 1.160251769660D+02 Symmetry B KE= 1.152018846530D+02 Exact polarizability: 49.662 5.673 64.264 0.000 0.000 70.940 Approx polarizability: 45.747 7.237 63.997 0.000 0.000 69.190 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.7944 -6.5254 -3.6549 0.0012 0.0012 0.0013 Low frequencies --- 4.4611 209.3928 395.8834 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4503778 8.0419778 2.5555070 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0193115 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.7944 209.3928 395.8834 Red. masses -- 9.8833 2.2190 6.7660 Frc consts -- 3.8944 0.0573 0.6248 IR Inten -- 5.8468 1.5737 0.0000 Raman Activ -- 0.0000 0.0000 16.9179 Depolar (P) -- 0.1730 0.7463 0.3830 Depolar (U) -- 0.2949 0.8548 0.5539 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.00 0.00 -0.06 -0.01 0.20 0.00 2 1 0.00 0.00 0.05 0.00 0.00 -0.21 -0.04 0.26 0.00 3 6 -0.06 0.43 -0.07 0.15 0.04 0.03 -0.05 0.33 0.00 4 1 0.04 0.00 0.02 0.33 0.02 -0.05 -0.02 0.25 0.01 5 1 0.05 -0.20 -0.05 0.15 0.17 0.20 -0.01 0.16 -0.02 6 6 0.06 -0.43 -0.07 -0.15 -0.04 0.03 -0.05 0.33 0.00 7 1 -0.05 0.20 -0.05 -0.15 -0.17 0.20 -0.01 0.16 0.02 8 1 -0.04 0.00 0.02 -0.33 -0.02 -0.05 -0.02 0.24 -0.01 9 6 0.00 0.00 0.13 0.00 0.00 -0.06 0.01 -0.20 0.00 10 1 0.00 0.00 0.05 0.00 0.00 -0.21 0.04 -0.26 0.00 11 6 -0.06 0.43 -0.07 0.15 0.04 0.03 0.05 -0.33 0.00 12 1 0.04 0.00 0.02 0.33 0.02 -0.05 0.02 -0.24 -0.01 13 1 0.05 -0.20 -0.05 0.15 0.17 0.20 0.01 -0.16 0.02 14 6 0.06 -0.43 -0.07 -0.15 -0.04 0.03 0.05 -0.33 0.00 15 1 -0.05 0.20 -0.05 -0.15 -0.17 0.20 0.01 -0.16 -0.02 16 1 -0.04 0.00 0.02 -0.33 -0.02 -0.05 0.02 -0.25 0.01 4 5 6 B B A Frequencies -- 419.1783 422.0175 497.0125 Red. masses -- 4.3759 1.9984 1.8038 Frc consts -- 0.4530 0.2097 0.2625 IR Inten -- 0.0002 6.3685 0.0000 Raman Activ -- 17.2271 0.0005 3.8806 Depolar (P) -- 0.7500 0.7500 0.5425 Depolar (U) -- 0.8571 0.8571 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.14 -0.09 0.00 0.11 0.00 0.00 2 1 0.00 0.00 0.11 0.25 -0.37 0.00 0.15 -0.10 0.00 3 6 -0.04 0.20 0.17 -0.06 0.05 -0.05 -0.06 0.00 -0.09 4 1 0.05 0.16 0.14 -0.16 -0.02 0.02 -0.28 -0.06 0.04 5 1 -0.05 0.26 0.23 -0.09 0.18 -0.24 -0.08 -0.03 -0.36 6 6 0.04 -0.20 0.17 -0.06 0.05 0.05 -0.06 0.00 0.09 7 1 0.05 -0.25 0.23 -0.10 0.18 0.24 -0.08 -0.02 0.36 8 1 -0.05 -0.16 0.14 -0.16 -0.02 -0.02 -0.28 -0.06 -0.04 9 6 0.00 0.00 -0.12 0.14 -0.09 0.00 -0.11 0.00 0.00 10 1 0.00 0.00 -0.11 0.25 -0.37 0.00 -0.15 0.10 0.00 11 6 0.04 -0.20 -0.17 -0.06 0.05 -0.05 0.06 0.00 0.09 12 1 -0.05 -0.16 -0.14 -0.16 -0.02 0.02 0.28 0.06 -0.04 13 1 0.05 -0.25 -0.23 -0.10 0.18 -0.24 0.08 0.02 0.36 14 6 -0.04 0.20 -0.17 -0.06 0.05 0.05 0.06 0.00 -0.09 15 1 -0.05 0.26 -0.23 -0.09 0.18 0.24 0.08 0.03 -0.36 16 1 0.05 0.16 -0.14 -0.16 -0.02 -0.02 0.28 0.06 0.04 7 8 9 B A B Frequencies -- 528.0199 574.6744 876.2269 Red. masses -- 1.5776 2.6382 1.6027 Frc consts -- 0.2592 0.5133 0.7250 IR Inten -- 1.2904 0.0000 171.5223 Raman Activ -- 0.0000 36.1991 0.0000 Depolar (P) -- 0.7500 0.7495 0.7500 Depolar (U) -- 0.8571 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 0.00 0.01 0.22 0.00 -0.02 0.15 0.00 2 1 0.06 -0.36 0.00 -0.13 0.58 0.00 0.18 -0.33 0.00 3 6 0.00 0.05 0.07 0.09 -0.06 -0.05 -0.01 -0.04 -0.02 4 1 0.24 0.00 -0.03 -0.02 -0.06 0.01 0.12 -0.36 0.03 5 1 -0.01 0.19 0.27 0.09 -0.11 -0.11 -0.03 0.14 0.03 6 6 0.00 0.05 -0.07 0.09 -0.06 0.05 -0.01 -0.04 0.02 7 1 -0.01 0.19 -0.27 0.09 -0.11 0.11 -0.03 0.14 -0.03 8 1 0.24 0.00 0.03 -0.02 -0.06 -0.01 0.12 -0.36 -0.03 9 6 -0.05 -0.10 0.00 -0.01 -0.22 0.00 -0.02 0.15 0.00 10 1 0.06 -0.36 0.00 0.13 -0.58 0.00 0.18 -0.33 0.00 11 6 0.00 0.05 0.07 -0.09 0.06 0.05 -0.01 -0.04 -0.02 12 1 0.24 0.00 -0.03 0.02 0.06 -0.01 0.12 -0.36 0.03 13 1 -0.01 0.19 0.27 -0.09 0.11 0.11 -0.03 0.14 0.03 14 6 0.00 0.05 -0.07 -0.09 0.06 -0.05 -0.01 -0.04 0.02 15 1 -0.01 0.19 -0.27 -0.09 0.11 -0.11 -0.03 0.14 -0.03 16 1 0.24 0.00 0.03 0.02 0.06 0.01 0.12 -0.36 -0.03 10 11 12 A A B Frequencies -- 876.6780 905.2953 909.6032 Red. masses -- 1.3910 1.1815 1.1447 Frc consts -- 0.6299 0.5705 0.5580 IR Inten -- 0.0000 30.1506 0.0001 Raman Activ -- 9.7664 0.0000 0.7387 Depolar (P) -- 0.7223 0.6427 0.7500 Depolar (U) -- 0.8388 0.7825 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.11 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 2 1 -0.16 0.41 0.00 0.00 0.00 0.11 0.00 0.00 0.06 3 6 0.02 0.01 0.04 0.01 -0.02 -0.04 -0.04 -0.02 -0.03 4 1 -0.16 0.31 0.02 0.17 -0.42 0.02 0.26 -0.20 -0.11 5 1 0.04 -0.14 -0.06 0.05 -0.18 0.03 -0.08 0.29 0.20 6 6 0.02 0.01 -0.04 -0.01 0.02 -0.04 0.04 0.02 -0.03 7 1 0.04 -0.14 0.06 -0.05 0.18 0.03 0.08 -0.29 0.20 8 1 -0.16 0.31 -0.02 -0.17 0.42 0.02 -0.26 0.20 -0.11 9 6 -0.05 0.11 0.00 0.00 0.00 0.06 0.00 0.00 0.02 10 1 0.16 -0.41 0.00 0.00 0.00 0.11 0.00 0.00 -0.06 11 6 -0.02 -0.01 -0.04 0.01 -0.02 -0.04 0.04 0.02 0.03 12 1 0.16 -0.31 -0.02 0.17 -0.42 0.02 -0.26 0.20 0.11 13 1 -0.04 0.14 0.06 0.05 -0.18 0.03 0.08 -0.29 -0.20 14 6 -0.02 -0.01 0.04 -0.01 0.02 -0.04 -0.04 -0.02 0.03 15 1 -0.04 0.14 -0.06 -0.05 0.18 0.03 -0.08 0.29 -0.20 16 1 0.16 -0.31 0.02 -0.17 0.42 0.02 0.26 -0.20 0.11 13 14 15 A A B Frequencies -- 1019.0891 1087.3362 1097.2290 Red. masses -- 1.2973 1.9460 1.2730 Frc consts -- 0.7938 1.3556 0.9030 IR Inten -- 3.4998 0.0000 38.5145 Raman Activ -- 0.0000 36.3402 0.0000 Depolar (P) -- 0.7410 0.1282 0.7500 Depolar (U) -- 0.8512 0.2272 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 -0.10 0.00 0.03 -0.04 0.00 2 1 0.00 0.00 -0.20 -0.19 0.33 0.00 -0.16 0.42 0.00 3 6 0.08 0.00 0.01 -0.02 0.03 -0.12 -0.02 -0.01 -0.06 4 1 -0.23 0.01 0.15 0.28 -0.14 -0.22 0.20 -0.11 -0.14 5 1 0.10 -0.24 -0.29 0.01 -0.02 0.09 -0.05 0.25 0.08 6 6 -0.08 0.00 0.01 -0.02 0.03 0.12 -0.02 -0.01 0.06 7 1 -0.10 0.24 -0.29 0.01 -0.02 -0.09 -0.05 0.24 -0.08 8 1 0.23 -0.01 0.15 0.28 -0.14 0.22 0.20 -0.11 0.14 9 6 0.00 0.00 0.02 0.00 0.10 0.00 0.03 -0.04 0.00 10 1 0.00 0.00 -0.20 0.19 -0.33 0.00 -0.16 0.42 0.00 11 6 0.08 0.00 0.01 0.02 -0.03 0.12 -0.02 -0.01 -0.06 12 1 -0.23 0.01 0.15 -0.28 0.14 0.22 0.20 -0.11 -0.14 13 1 0.10 -0.24 -0.29 -0.01 0.02 -0.09 -0.05 0.24 0.08 14 6 -0.08 0.00 0.01 0.02 -0.03 -0.12 -0.02 -0.01 0.06 15 1 -0.10 0.24 -0.29 -0.01 0.02 0.09 -0.05 0.25 -0.08 16 1 0.23 -0.01 0.15 -0.28 0.14 -0.22 0.20 -0.11 0.14 16 17 18 B B A Frequencies -- 1107.4527 1135.4486 1137.2464 Red. masses -- 1.0525 1.7026 1.0261 Frc consts -- 0.7605 1.2933 0.7819 IR Inten -- 0.0004 4.2730 2.7683 Raman Activ -- 3.5562 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.0706 Depolar (U) -- 0.8571 0.8571 0.1320 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.07 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.26 -0.06 0.32 0.00 0.00 0.00 0.16 3 6 -0.03 -0.01 -0.01 -0.02 0.02 0.11 0.01 -0.01 -0.01 4 1 0.10 0.26 -0.16 -0.09 -0.31 0.26 0.05 0.24 -0.12 5 1 0.03 -0.23 0.25 -0.04 0.04 -0.02 0.08 -0.35 0.18 6 6 0.03 0.01 -0.01 -0.02 0.02 -0.11 -0.01 0.01 -0.01 7 1 -0.03 0.23 0.25 -0.04 0.04 0.02 -0.08 0.35 0.18 8 1 -0.09 -0.26 -0.16 -0.09 -0.31 -0.26 -0.05 -0.24 -0.12 9 6 0.00 0.00 0.00 0.07 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.26 -0.06 0.32 0.00 0.00 0.00 0.16 11 6 0.03 0.01 0.01 -0.02 0.02 0.11 0.01 -0.01 -0.01 12 1 -0.09 -0.26 0.16 -0.09 -0.31 0.26 0.05 0.24 -0.12 13 1 -0.03 0.23 -0.25 -0.04 0.04 -0.02 0.08 -0.35 0.18 14 6 -0.03 -0.01 0.01 -0.02 0.02 -0.11 -0.01 0.01 -0.01 15 1 0.03 -0.23 -0.25 -0.04 0.04 0.02 -0.08 0.35 0.18 16 1 0.10 0.26 0.16 -0.09 -0.31 -0.26 -0.05 -0.24 -0.12 19 20 21 A A B Frequencies -- 1164.9740 1221.9159 1247.3284 Red. masses -- 1.2572 1.1710 1.2330 Frc consts -- 1.0053 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9514 12.5896 7.7186 Depolar (P) -- 0.6643 0.0859 0.7500 Depolar (U) -- 0.7983 0.1583 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 0.02 2 1 -0.05 0.19 0.00 0.08 -0.28 0.00 0.00 0.00 -0.01 3 6 -0.02 0.03 0.06 0.04 0.03 -0.03 0.02 -0.07 0.01 4 1 0.00 -0.40 0.20 0.01 0.04 -0.02 -0.09 0.34 -0.06 5 1 0.01 -0.16 0.01 0.12 -0.43 -0.03 -0.05 0.33 -0.05 6 6 -0.02 0.03 -0.06 0.04 0.03 0.03 -0.02 0.07 0.01 7 1 0.01 -0.16 0.00 0.12 -0.43 0.03 0.05 -0.33 -0.05 8 1 0.00 -0.40 -0.20 0.01 0.04 0.02 0.09 -0.34 -0.06 9 6 -0.04 0.03 0.00 0.04 0.00 0.00 0.00 0.00 -0.02 10 1 0.05 -0.19 0.00 -0.08 0.28 0.00 0.00 0.00 0.01 11 6 0.02 -0.03 -0.06 -0.04 -0.03 0.03 -0.02 0.07 -0.01 12 1 0.00 0.40 -0.20 -0.01 -0.04 0.02 0.09 -0.34 0.06 13 1 -0.01 0.16 0.00 -0.12 0.43 0.03 0.05 -0.33 0.05 14 6 0.02 -0.03 0.06 -0.04 -0.03 -0.03 0.02 -0.07 -0.01 15 1 -0.01 0.16 0.01 -0.12 0.43 -0.03 -0.05 0.33 0.05 16 1 0.00 0.40 0.20 -0.01 -0.04 -0.02 -0.09 0.34 0.06 22 23 24 B A A Frequencies -- 1267.1187 1367.9675 1391.5755 Red. masses -- 1.3423 1.4592 1.8722 Frc consts -- 1.2698 1.6089 2.1360 IR Inten -- 6.2017 2.9314 0.0000 Raman Activ -- 0.0000 0.0001 23.8780 Depolar (P) -- 0.7500 0.4444 0.2106 Depolar (U) -- 0.8571 0.6153 0.3480 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.00 0.10 -0.14 -0.07 0.00 2 1 0.00 0.02 0.00 0.00 0.00 0.52 -0.17 -0.02 0.00 3 6 0.02 -0.07 0.04 0.06 -0.01 -0.05 0.08 0.03 -0.01 4 1 -0.14 0.23 0.03 0.02 0.14 -0.09 -0.06 -0.12 0.10 5 1 -0.07 0.40 -0.08 0.02 0.20 -0.19 0.03 0.19 -0.39 6 6 0.02 -0.07 -0.04 -0.06 0.01 -0.05 0.08 0.03 0.01 7 1 -0.07 0.40 0.08 -0.02 -0.19 -0.19 0.03 0.19 0.39 8 1 -0.14 0.23 -0.03 -0.02 -0.14 -0.09 -0.06 -0.12 -0.10 9 6 -0.01 0.03 0.00 0.00 0.00 0.10 0.14 0.07 0.00 10 1 0.00 0.02 0.00 0.00 0.00 0.52 0.17 0.02 0.00 11 6 0.02 -0.07 0.04 0.06 -0.01 -0.05 -0.08 -0.03 0.01 12 1 -0.14 0.23 0.03 0.02 0.14 -0.09 0.06 0.12 -0.10 13 1 -0.07 0.40 -0.08 0.02 0.19 -0.19 -0.03 -0.19 0.39 14 6 0.02 -0.07 -0.04 -0.06 0.01 -0.05 -0.08 -0.03 -0.01 15 1 -0.07 0.40 0.08 -0.02 -0.20 -0.19 -0.03 -0.19 -0.39 16 1 -0.14 0.23 -0.03 -0.02 -0.14 -0.09 0.06 0.12 0.10 25 26 27 B B A Frequencies -- 1411.9938 1414.4489 1575.3338 Red. masses -- 1.3652 1.9616 1.4004 Frc consts -- 1.6037 2.3123 2.0477 IR Inten -- 0.0004 1.1732 4.9144 Raman Activ -- 26.0928 0.0102 0.0000 Depolar (P) -- 0.7500 0.7500 0.2465 Depolar (U) -- 0.8571 0.8571 0.3955 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.15 0.07 0.00 0.00 0.00 0.12 2 1 0.00 0.00 -0.62 0.17 0.03 0.01 0.00 0.00 -0.50 3 6 -0.05 -0.03 0.05 -0.08 -0.04 0.02 -0.02 -0.02 -0.01 4 1 -0.06 0.05 0.03 0.01 0.21 -0.09 0.21 0.12 -0.19 5 1 -0.04 -0.08 0.20 -0.04 -0.12 0.37 -0.03 0.00 -0.14 6 6 0.05 0.03 0.05 -0.08 -0.05 -0.03 0.02 0.02 -0.01 7 1 0.04 0.07 0.19 -0.05 -0.12 -0.38 0.03 0.00 -0.14 8 1 0.06 -0.04 0.03 0.00 0.21 0.09 -0.21 -0.12 -0.19 9 6 0.00 0.00 0.07 0.15 0.07 0.00 0.00 0.00 0.12 10 1 0.00 0.00 0.62 0.17 0.03 -0.01 0.00 0.00 -0.50 11 6 0.05 0.03 -0.05 -0.08 -0.05 0.03 -0.02 -0.02 -0.01 12 1 0.06 -0.04 -0.03 0.00 0.21 -0.09 0.21 0.12 -0.19 13 1 0.04 0.07 -0.19 -0.05 -0.12 0.38 -0.03 0.00 -0.14 14 6 -0.05 -0.03 -0.05 -0.08 -0.04 -0.02 0.02 0.02 -0.01 15 1 -0.04 -0.08 -0.20 -0.04 -0.12 -0.37 0.03 0.00 -0.14 16 1 -0.06 0.05 -0.03 0.01 0.21 0.09 -0.21 -0.12 -0.19 28 29 30 B A B Frequencies -- 1606.0242 1677.7830 1679.4974 Red. masses -- 1.2437 1.4329 1.2233 Frc consts -- 1.8900 2.3765 2.0331 IR Inten -- 0.0000 0.1985 11.5013 Raman Activ -- 18.3150 0.0000 0.0000 Depolar (P) -- 0.7500 0.2917 0.7500 Depolar (U) -- 0.8571 0.4516 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 0.09 0.02 0.02 0.00 2 1 0.00 0.00 0.30 0.00 0.00 -0.21 0.03 0.01 0.00 3 6 0.02 0.00 0.00 0.03 -0.01 -0.07 -0.03 -0.01 0.06 4 1 -0.29 -0.07 0.19 -0.29 0.01 0.08 0.32 0.07 -0.15 5 1 0.01 0.08 0.26 0.03 0.11 0.34 -0.05 -0.07 -0.33 6 6 -0.02 0.00 0.00 -0.03 0.01 -0.07 -0.03 -0.01 -0.06 7 1 -0.01 -0.08 0.26 -0.03 -0.11 0.34 -0.04 -0.07 0.33 8 1 0.29 0.07 0.19 0.29 -0.01 0.08 0.32 0.07 0.15 9 6 0.00 0.00 0.10 0.00 0.00 0.09 0.02 0.02 0.00 10 1 0.00 0.00 -0.30 0.00 0.00 -0.21 0.03 0.01 0.00 11 6 -0.02 0.00 0.00 0.03 -0.01 -0.07 -0.03 -0.01 0.06 12 1 0.29 0.07 -0.19 -0.29 0.01 0.08 0.32 0.07 -0.15 13 1 -0.01 -0.08 -0.26 0.03 0.11 0.34 -0.04 -0.07 -0.33 14 6 0.02 0.00 0.00 -0.03 0.01 -0.07 -0.03 -0.01 -0.06 15 1 0.01 0.08 -0.26 -0.03 -0.11 0.34 -0.05 -0.07 0.33 16 1 -0.29 -0.07 -0.19 0.29 -0.01 0.08 0.32 0.07 0.15 31 32 33 A B B Frequencies -- 1680.7477 1732.1680 3299.2070 Red. masses -- 1.2187 2.5196 1.0605 Frc consts -- 2.0284 4.4542 6.8008 IR Inten -- 0.0000 0.0000 18.5796 Raman Activ -- 18.7651 3.3398 1.1325 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 0.00 0.00 -0.20 -0.02 -0.01 0.00 2 1 -0.03 -0.02 0.00 0.00 0.00 0.34 0.26 0.11 0.00 3 6 0.03 0.01 -0.06 -0.03 -0.02 0.11 -0.01 0.01 0.03 4 1 -0.33 -0.06 0.15 0.22 0.03 -0.02 -0.19 -0.13 -0.37 5 1 0.05 0.07 0.32 -0.06 -0.04 -0.32 0.30 0.05 -0.01 6 6 0.03 0.01 0.06 0.03 0.02 0.12 -0.01 0.00 -0.02 7 1 0.05 0.07 -0.32 0.06 0.04 -0.32 0.20 0.04 0.01 8 1 -0.33 -0.06 -0.15 -0.22 -0.03 -0.02 -0.14 -0.09 0.27 9 6 0.02 0.02 0.00 0.00 0.00 0.20 -0.02 -0.01 0.00 10 1 0.03 0.02 0.00 0.00 0.00 -0.34 0.26 0.11 0.00 11 6 -0.03 -0.01 0.06 0.03 0.02 -0.12 -0.01 0.00 0.02 12 1 0.33 0.06 -0.15 -0.22 -0.03 0.02 -0.14 -0.09 -0.27 13 1 -0.05 -0.07 -0.32 0.06 0.04 0.32 0.20 0.04 -0.01 14 6 -0.03 -0.01 -0.06 -0.03 -0.02 -0.11 -0.01 0.01 -0.03 15 1 -0.05 -0.07 0.32 -0.06 -0.04 0.32 0.30 0.05 0.01 16 1 0.33 0.06 0.15 0.22 0.03 0.02 -0.19 -0.13 0.37 34 35 36 B A A Frequencies -- 3299.7487 3303.9765 3306.0997 Red. masses -- 1.0589 1.0636 1.0571 Frc consts -- 6.7931 6.8404 6.8076 IR Inten -- 0.4362 0.0548 42.0889 Raman Activ -- 47.4006 147.1912 0.1638 Depolar (P) -- 0.7500 0.2743 0.3997 Depolar (U) -- 0.8571 0.4305 0.5711 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 0.00 2 1 -0.04 -0.02 0.00 -0.36 -0.15 0.00 0.02 0.01 0.00 3 6 -0.01 0.00 0.03 0.01 0.00 -0.03 0.02 0.00 -0.03 4 1 -0.14 -0.09 -0.27 0.16 0.11 0.30 0.16 0.11 0.30 5 1 0.28 0.05 -0.01 -0.24 -0.05 0.01 -0.33 -0.06 0.01 6 6 0.01 0.00 0.03 0.01 0.00 0.03 -0.02 0.00 -0.03 7 1 -0.35 -0.06 -0.02 -0.22 -0.04 -0.01 0.34 0.06 0.02 8 1 0.19 0.13 -0.37 0.14 0.10 -0.28 -0.17 -0.11 0.32 9 6 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 10 1 -0.04 -0.02 0.00 0.36 0.15 0.00 -0.02 -0.01 0.00 11 6 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 0.00 -0.03 12 1 0.19 0.13 0.37 -0.14 -0.10 -0.28 0.17 0.11 0.32 13 1 -0.35 -0.06 0.02 0.22 0.04 -0.01 -0.34 -0.06 0.02 14 6 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.03 15 1 0.28 0.05 0.01 0.24 0.05 0.01 0.33 0.06 0.01 16 1 -0.14 -0.09 0.27 -0.16 -0.11 0.30 -0.16 -0.11 0.30 37 38 39 B A A Frequencies -- 3316.7151 3319.3308 3372.5109 Red. masses -- 1.0877 1.0834 1.1146 Frc consts -- 7.0495 7.0332 7.4694 IR Inten -- 26.6410 0.0011 6.2957 Raman Activ -- 0.0006 321.6100 0.0578 Depolar (P) -- 0.7500 0.1399 0.6124 Depolar (U) -- 0.8571 0.2454 0.7596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.04 0.02 0.00 0.00 0.00 0.00 2 1 0.57 0.24 0.00 -0.52 -0.21 0.00 0.00 0.00 0.00 3 6 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.04 -0.01 -0.02 4 1 0.04 0.02 0.07 -0.06 -0.04 -0.12 0.14 0.10 0.30 5 1 -0.21 -0.04 0.01 0.26 0.05 -0.02 0.37 0.06 -0.03 6 6 0.02 0.00 0.01 -0.02 0.00 -0.01 0.04 0.01 -0.02 7 1 -0.22 -0.04 -0.01 0.26 0.05 0.02 -0.35 -0.06 -0.03 8 1 0.04 0.02 -0.08 -0.06 -0.04 0.12 -0.14 -0.10 0.28 9 6 -0.05 -0.02 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 10 1 0.57 0.24 0.00 0.52 0.21 0.00 0.00 0.00 0.00 11 6 0.02 0.00 -0.01 0.02 0.00 -0.01 -0.04 -0.01 -0.02 12 1 0.04 0.02 0.08 0.06 0.04 0.12 0.14 0.10 0.28 13 1 -0.22 -0.04 0.01 -0.26 -0.05 0.02 0.35 0.06 -0.03 14 6 0.02 0.00 0.01 0.02 0.00 0.01 0.04 0.01 -0.02 15 1 -0.21 -0.04 -0.01 -0.26 -0.05 -0.02 -0.37 -0.06 -0.03 16 1 0.04 0.02 -0.07 0.06 0.04 -0.12 -0.14 -0.10 0.30 40 41 42 A B B Frequencies -- 3378.1348 3378.4969 3383.0102 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4940 7.4889 7.4996 IR Inten -- 0.0026 0.0311 43.2137 Raman Activ -- 124.9348 93.3100 0.0636 Depolar (P) -- 0.6430 0.7500 0.7500 Depolar (U) -- 0.7827 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 2 1 0.16 0.06 0.00 0.00 0.00 0.00 -0.16 -0.07 0.00 3 6 -0.04 -0.01 -0.02 0.04 0.01 0.02 0.04 0.01 0.02 4 1 0.13 0.09 0.28 -0.14 -0.10 -0.29 -0.13 -0.09 -0.26 5 1 0.34 0.06 -0.03 -0.38 -0.06 0.03 -0.35 -0.06 0.03 6 6 -0.04 -0.01 0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 7 1 0.35 0.06 0.03 0.36 0.06 0.03 -0.37 -0.06 -0.03 8 1 0.14 0.10 -0.29 0.13 0.09 -0.27 -0.13 -0.09 0.28 9 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 1 -0.16 -0.06 0.00 0.00 0.00 0.00 -0.16 -0.07 0.00 11 6 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 12 1 -0.14 -0.10 -0.29 0.13 0.09 0.27 -0.13 -0.09 -0.28 13 1 -0.35 -0.06 0.03 0.36 0.06 -0.03 -0.37 -0.06 0.03 14 6 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 15 1 -0.34 -0.06 -0.03 -0.38 -0.06 -0.03 -0.35 -0.06 -0.03 16 1 -0.13 -0.09 0.28 -0.14 -0.10 0.29 -0.13 -0.09 0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.09708 447.49252 730.23604 X -0.02257 0.00000 0.99975 Y 0.99975 0.00000 0.02257 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22034 0.19355 0.11861 Rotational constants (GHZ): 4.59108 4.03301 2.47145 1 imaginary frequencies ignored. Zero-point vibrational energy 400712.5 (Joules/Mol) 95.77258 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.27 569.59 603.10 607.19 715.09 (Kelvin) 759.70 826.83 1260.69 1261.34 1302.52 1308.71 1466.24 1564.43 1578.67 1593.38 1633.66 1636.24 1676.14 1758.06 1794.63 1823.10 1968.20 2002.16 2031.54 2035.07 2266.55 2310.71 2413.95 2416.42 2418.22 2492.20 4746.82 4747.60 4753.68 4756.73 4772.01 4775.77 4852.28 4860.38 4860.90 4867.39 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124771 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.494551 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.849 71.888 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.977 Vibrational 97.358 14.888 7.781 Vibration 1 0.642 1.826 2.049 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.406772D-57 -57.390649 -132.146853 Total V=0 0.647221D+13 12.811053 29.498539 Vib (Bot) 0.216951D-69 -69.663637 -160.406453 Vib (Bot) 1 0.948765D+00 -0.022841 -0.052594 Vib (Bot) 2 0.451577D+00 -0.345268 -0.795010 Vib (Bot) 3 0.419152D+00 -0.377628 -0.869520 Vib (Bot) 4 0.415429D+00 -0.381503 -0.878444 Vib (Bot) 5 0.331558D+00 -0.479441 -1.103953 Vib (Bot) 6 0.303443D+00 -0.517923 -1.192563 Vib (Bot) 7 0.266576D+00 -0.574180 -1.322098 Vib (V=0) 0.345195D+01 0.538064 1.238939 Vib (V=0) 1 0.157245D+01 0.196578 0.452637 Vib (V=0) 2 0.117374D+01 0.069571 0.160193 Vib (V=0) 3 0.115245D+01 0.061621 0.141889 Vib (V=0) 4 0.115006D+01 0.060721 0.139816 Vib (V=0) 5 0.109994D+01 0.041370 0.095258 Vib (V=0) 6 0.108487D+01 0.035379 0.081464 Vib (V=0) 7 0.106662D+01 0.028011 0.064498 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.641491D+05 4.807191 11.068966 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045956 -0.000032764 0.000013869 2 1 -0.000010542 -0.000014110 0.000007602 3 6 -0.000013092 -0.000028800 0.000060558 4 1 -0.000003653 0.000008029 0.000008430 5 1 0.000015024 -0.000018789 -0.000014623 6 6 -0.000020268 -0.000012800 -0.000070407 7 1 -0.000003457 0.000004986 0.000010100 8 1 -0.000009075 0.000026178 -0.000015530 9 6 -0.000045956 0.000032764 0.000013869 10 1 0.000010542 0.000014110 0.000007602 11 6 0.000020268 0.000012800 -0.000070407 12 1 0.000009075 -0.000026178 -0.000015530 13 1 0.000003457 -0.000004986 0.000010100 14 6 0.000013092 0.000028800 0.000060558 15 1 -0.000015024 0.000018789 -0.000014623 16 1 0.000003653 -0.000008029 0.000008430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070407 RMS 0.000025848 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068665 RMS 0.000018356 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07442 0.00546 0.01088 0.01453 0.01664 Eigenvalues --- 0.02072 0.02899 0.03079 0.04510 0.04662 Eigenvalues --- 0.04987 0.05230 0.06164 0.06299 0.06411 Eigenvalues --- 0.06667 0.06715 0.06840 0.07152 0.08321 Eigenvalues --- 0.08363 0.08703 0.10406 0.12713 0.13932 Eigenvalues --- 0.16254 0.17254 0.18086 0.36665 0.38829 Eigenvalues --- 0.38924 0.39060 0.39135 0.39257 0.39263 Eigenvalues --- 0.39640 0.39717 0.39821 0.39826 0.47177 Eigenvalues --- 0.51490 0.54420 Eigenvectors required to have negative eigenvalues: R6 R9 R2 R12 R3 1 -0.55176 0.55159 0.14745 0.14745 -0.14739 R11 D11 D35 D4 D42 1 -0.14739 0.11267 0.11267 0.11261 0.11261 Angle between quadratic step and forces= 61.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025968 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 9.14D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00001 0.00000 -0.00004 -0.00004 2.03306 R2 2.62530 0.00004 0.00000 0.00004 0.00004 2.62534 R3 2.62515 0.00007 0.00000 0.00019 0.00019 2.62534 R4 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R5 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R6 3.81850 -0.00007 0.00000 -0.00044 -0.00044 3.81806 R7 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R8 2.03329 0.00002 0.00000 0.00004 0.00004 2.03333 R9 3.81836 0.00000 0.00000 -0.00030 -0.00030 3.81806 R10 2.03310 -0.00001 0.00000 -0.00004 -0.00004 2.03306 R11 2.62515 0.00007 0.00000 0.00019 0.00019 2.62534 R12 2.62530 0.00004 0.00000 0.00004 0.00004 2.62534 R13 2.03329 0.00002 0.00000 0.00004 0.00004 2.03333 R14 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R15 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R16 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 A1 2.06287 -0.00002 0.00000 -0.00004 -0.00004 2.06283 A2 2.06277 0.00000 0.00000 0.00005 0.00005 2.06283 A3 2.10313 0.00002 0.00000 0.00001 0.00001 2.10314 A4 2.07699 0.00001 0.00000 0.00008 0.00008 2.07708 A5 2.07484 -0.00001 0.00000 -0.00010 -0.00010 2.07474 A6 1.77777 0.00000 0.00000 -0.00015 -0.00015 1.77762 A7 1.98644 0.00000 0.00000 0.00008 0.00008 1.98651 A8 1.75517 0.00000 0.00000 0.00012 0.00012 1.75528 A9 1.68323 0.00000 0.00000 -0.00007 -0.00007 1.68316 A10 2.07496 -0.00001 0.00000 -0.00021 -0.00021 2.07474 A11 2.07707 0.00001 0.00000 0.00000 0.00000 2.07707 A12 1.77773 -0.00002 0.00000 -0.00011 -0.00011 1.77762 A13 1.98656 0.00000 0.00000 -0.00005 -0.00005 1.98651 A14 1.68298 0.00002 0.00000 0.00018 0.00018 1.68316 A15 1.75489 0.00002 0.00000 0.00040 0.00040 1.75528 A16 2.06277 0.00000 0.00000 0.00005 0.00005 2.06283 A17 2.06287 -0.00002 0.00000 -0.00004 -0.00004 2.06283 A18 2.10313 0.00002 0.00000 0.00001 0.00001 2.10314 A19 1.77773 -0.00002 0.00000 -0.00011 -0.00011 1.77762 A20 1.75489 0.00002 0.00000 0.00040 0.00040 1.75528 A21 1.68298 0.00002 0.00000 0.00018 0.00018 1.68316 A22 2.07707 0.00001 0.00000 0.00000 0.00000 2.07707 A23 2.07496 -0.00001 0.00000 -0.00021 -0.00021 2.07474 A24 1.98656 0.00000 0.00000 -0.00005 -0.00005 1.98651 A25 1.77777 0.00000 0.00000 -0.00015 -0.00015 1.77762 A26 1.68323 0.00000 0.00000 -0.00007 -0.00007 1.68316 A27 1.75517 0.00000 0.00000 0.00012 0.00012 1.75528 A28 2.07484 -0.00001 0.00000 -0.00010 -0.00010 2.07474 A29 2.07699 0.00001 0.00000 0.00008 0.00008 2.07708 A30 1.98644 0.00000 0.00000 0.00008 0.00008 1.98651 D1 0.31525 0.00000 0.00000 0.00031 0.00031 0.31556 D2 2.87059 0.00001 0.00000 0.00045 0.00045 2.87103 D3 -1.59248 0.00000 0.00000 0.00023 0.00023 -1.59224 D4 3.10227 0.00002 0.00000 0.00041 0.00041 3.10268 D5 -0.62558 0.00003 0.00000 0.00055 0.00055 -0.62503 D6 1.19454 0.00002 0.00000 0.00033 0.00033 1.19487 D7 -2.87102 0.00000 0.00000 -0.00001 -0.00001 -2.87103 D8 -0.31507 -0.00001 0.00000 -0.00049 -0.00049 -0.31556 D9 1.59233 0.00000 0.00000 -0.00008 -0.00008 1.59224 D10 0.62512 -0.00001 0.00000 -0.00009 -0.00009 0.62503 D11 -3.10211 -0.00002 0.00000 -0.00057 -0.00057 -3.10268 D12 -1.19471 -0.00001 0.00000 -0.00016 -0.00016 -1.19487 D13 -0.95921 0.00001 0.00000 -0.00029 -0.00029 -0.95950 D14 1.15885 0.00000 0.00000 -0.00046 -0.00046 1.15839 D15 -3.10416 0.00001 0.00000 -0.00037 -0.00037 -3.10453 D16 -3.10416 0.00001 0.00000 -0.00037 -0.00037 -3.10453 D17 -0.98610 0.00000 0.00000 -0.00054 -0.00054 -0.98664 D18 1.03407 0.00000 0.00000 -0.00045 -0.00045 1.03362 D19 1.15885 0.00000 0.00000 -0.00046 -0.00046 1.15839 D20 -3.00628 -0.00001 0.00000 -0.00062 -0.00062 -3.00690 D21 -0.98610 0.00000 0.00000 -0.00054 -0.00054 -0.98664 D22 0.95961 -0.00002 0.00000 -0.00011 -0.00011 0.95950 D23 3.10453 -0.00001 0.00000 0.00000 0.00000 3.10453 D24 -1.15848 -0.00001 0.00000 0.00008 0.00008 -1.15839 D25 -1.15848 -0.00001 0.00000 0.00008 0.00008 -1.15839 D26 0.98645 0.00000 0.00000 0.00019 0.00019 0.98664 D27 3.00662 0.00001 0.00000 0.00028 0.00028 3.00690 D28 3.10453 -0.00001 0.00000 0.00000 0.00000 3.10453 D29 -1.03373 0.00000 0.00000 0.00011 0.00011 -1.03362 D30 0.98645 0.00000 0.00000 0.00019 0.00019 0.98664 D31 1.59233 0.00000 0.00000 -0.00008 -0.00008 1.59224 D32 -0.31507 -0.00001 0.00000 -0.00049 -0.00049 -0.31556 D33 -2.87102 0.00000 0.00000 -0.00001 -0.00001 -2.87103 D34 -1.19471 -0.00001 0.00000 -0.00016 -0.00016 -1.19487 D35 -3.10211 -0.00002 0.00000 -0.00057 -0.00057 -3.10268 D36 0.62512 -0.00001 0.00000 -0.00009 -0.00009 0.62503 D37 -1.59248 0.00000 0.00000 0.00023 0.00023 -1.59224 D38 2.87059 0.00001 0.00000 0.00045 0.00045 2.87103 D39 0.31525 0.00000 0.00000 0.00031 0.00031 0.31556 D40 1.19454 0.00002 0.00000 0.00033 0.00033 1.19487 D41 -0.62558 0.00003 0.00000 0.00055 0.00055 -0.62503 D42 3.10227 0.00002 0.00000 0.00041 0.00041 3.10268 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000734 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-1.029614D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0207 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0206 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3892 -DE/DX = 0.0001 ! ! R12 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1935 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1882 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5006 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0029 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8796 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8587 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8144 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5638 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4422 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8862 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0075 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8566 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8213 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.4278 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5476 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1882 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1935 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5006 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8566 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5476 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4278 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0075 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8862 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8213 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8587 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.4422 -DE/DX = 0.0 ! ! A27 A(3,14,16) 100.5638 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8796 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0029 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8144 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0627 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4725 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2423 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7472 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.843 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4422 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.4975 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.0522 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2336 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.817 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.7378 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -68.452 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.9584 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 66.3973 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -177.8553 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -177.8553 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -56.4996 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 59.2478 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 66.3973 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -172.247 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -56.4996 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.9816 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 177.8767 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -66.3759 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -66.3759 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.5192 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 172.2665 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 177.8767 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -59.2282 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.5192 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 91.2336 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -18.0522 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -164.4975 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -68.452 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.7378 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 35.817 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -91.2423 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 164.4725 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 18.0627 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 68.4422 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -35.843 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 177.7472 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RHF|3-21G|C6H10|YQ711|29-Nov-2013| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,0.3130209726,1.4052553997,0.000322845|H,1.3244 911688,1.7718975496,0.0001807776|C,-0.2320092819,0.9833323306,1.206527 1403|H,0.2315706004,1.2953868502,2.126017105|H,-1.2962613317,0.8560736 182,1.278694971|C,-0.2321632461,0.983257992,-1.2056968053|H,-1.2963460 838,0.8555550891,-1.2776832933|H,0.2313002949,1.2950640928,-2.12531134 04|C,-0.3130209726,-1.4052553997,0.000322845|H,-1.3244911688,-1.771897 5496,0.0001807776|C,0.2321632461,-0.983257992,-1.2056968053|H,-0.23130 02949,-1.2950640928,-2.1253113404|H,1.2963460838,-0.8555550891,-1.2776 832933|C,0.2320092819,-0.9833323306,1.2065271403|H,1.2962613317,-0.856 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 13:29:39 2013.