Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 239340. 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 08-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Bo at Transition Structures\Allyl Fragments\Exercises (b)-(d) v2\Frozen Coordinate Method\(d)Opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/5=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=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=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 -0.25309 1.07075 1.21973 H 0.2169 1.38179 2.14895 H -1.32242 0.89729 1.29141 C 0.29691 1.46242 0. H 1.32416 1.82706 0. C -0.25309 1.07075 -1.21973 H -1.32242 0.89729 -1.29141 H 0.2169 1.38179 -2.14895 C 0.25309 -1.07075 1.21973 H -0.2169 -1.38179 2.14895 H 1.32242 -0.89729 1.29141 C -0.29691 -1.46242 0. H -1.32416 -1.82706 0. C 0.25309 -1.07075 -1.21973 H 1.32242 -0.89729 -1.29141 H -0.2169 -1.38179 -2.14895 Add virtual bond connecting atoms C9 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.16D+00. The following ModRedundant input section has been read: B 1 9 D B 6 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 estimate D2E/DX2 ! ! R2 R(1,3) 1.0857 estimate D2E/DX2 ! ! R3 R(1,4) 1.3941 estimate D2E/DX2 ! ! R4 R(1,9) 2.2005 calc D2E/DXDY, step= 0.0026 ! ! R5 R(4,5) 1.09 estimate D2E/DX2 ! ! R6 R(4,6) 1.3941 estimate D2E/DX2 ! ! R7 R(6,7) 1.0857 estimate D2E/DX2 ! ! R8 R(6,8) 1.0868 estimate D2E/DX2 ! ! R9 R(6,14) 2.2005 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.0868 estimate D2E/DX2 ! ! R11 R(9,11) 1.0857 estimate D2E/DX2 ! ! R12 R(9,12) 1.3941 estimate D2E/DX2 ! ! R13 R(12,13) 1.09 estimate D2E/DX2 ! ! R14 R(12,14) 1.3941 estimate D2E/DX2 ! ! R15 R(14,15) 1.0857 estimate D2E/DX2 ! ! R16 R(14,16) 1.0868 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.533 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.8046 estimate D2E/DX2 ! ! A3 A(2,1,9) 100.3145 estimate D2E/DX2 ! ! A4 A(3,1,4) 119.4207 estimate D2E/DX2 ! ! A5 A(3,1,9) 94.0758 estimate D2E/DX2 ! ! A6 A(4,1,9) 100.5246 estimate D2E/DX2 ! ! A7 A(1,4,5) 117.7592 estimate D2E/DX2 ! ! A8 A(1,4,6) 122.0648 estimate D2E/DX2 ! ! A9 A(5,4,6) 117.7592 estimate D2E/DX2 ! ! A10 A(4,6,7) 119.4207 estimate D2E/DX2 ! ! A11 A(4,6,8) 119.8046 estimate D2E/DX2 ! ! A12 A(4,6,14) 100.5246 estimate D2E/DX2 ! ! A13 A(7,6,8) 114.533 estimate D2E/DX2 ! ! A14 A(7,6,14) 94.0758 estimate D2E/DX2 ! ! A15 A(8,6,14) 100.3145 estimate D2E/DX2 ! ! A16 A(1,9,10) 100.3145 estimate D2E/DX2 ! ! A17 A(1,9,11) 94.0758 estimate D2E/DX2 ! ! A18 A(1,9,12) 100.5246 estimate D2E/DX2 ! ! A19 A(10,9,11) 114.533 estimate D2E/DX2 ! ! A20 A(10,9,12) 119.8046 estimate D2E/DX2 ! ! A21 A(11,9,12) 119.4207 estimate D2E/DX2 ! ! A22 A(9,12,13) 117.7592 estimate D2E/DX2 ! ! A23 A(9,12,14) 122.0648 estimate D2E/DX2 ! ! A24 A(13,12,14) 117.7592 estimate D2E/DX2 ! ! A25 A(6,14,12) 100.5246 estimate D2E/DX2 ! ! A26 A(6,14,15) 94.0758 estimate D2E/DX2 ! ! A27 A(6,14,16) 100.3145 estimate D2E/DX2 ! ! A28 A(12,14,15) 119.4207 estimate D2E/DX2 ! ! A29 A(12,14,16) 119.8046 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.533 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 16.8781 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 178.8294 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 167.6164 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -30.4322 estimate D2E/DX2 ! ! D5 D(9,1,4,5) -91.561 estimate D2E/DX2 ! ! D6 D(9,1,4,6) 70.3904 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 59.2986 estimate D2E/DX2 ! ! D8 D(2,1,9,11) -56.5552 estimate D2E/DX2 ! ! D9 D(2,1,9,12) -177.4945 estimate D2E/DX2 ! ! D10 D(3,1,9,10) -56.5552 estimate D2E/DX2 ! ! D11 D(3,1,9,11) -172.4089 estimate D2E/DX2 ! ! D12 D(3,1,9,12) 66.6518 estimate D2E/DX2 ! ! D13 D(4,1,9,10) -177.4945 estimate D2E/DX2 ! ! D14 D(4,1,9,11) 66.6518 estimate D2E/DX2 ! ! D15 D(4,1,9,12) -54.2875 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 30.4322 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -178.8294 estimate D2E/DX2 ! ! D18 D(1,4,6,14) -70.3904 estimate D2E/DX2 ! ! D19 D(5,4,6,7) -167.6164 estimate D2E/DX2 ! ! D20 D(5,4,6,8) -16.8781 estimate D2E/DX2 ! ! D21 D(5,4,6,14) 91.561 estimate D2E/DX2 ! ! D22 D(4,6,14,12) 54.2875 estimate D2E/DX2 ! ! D23 D(4,6,14,15) -66.6518 estimate D2E/DX2 ! ! D24 D(4,6,14,16) 177.4945 estimate D2E/DX2 ! ! D25 D(7,6,14,12) -66.6518 estimate D2E/DX2 ! ! D26 D(7,6,14,15) 172.4089 estimate D2E/DX2 ! ! D27 D(7,6,14,16) 56.5552 estimate D2E/DX2 ! ! D28 D(8,6,14,12) 177.4945 estimate D2E/DX2 ! ! D29 D(8,6,14,15) 56.5552 estimate D2E/DX2 ! ! D30 D(8,6,14,16) -59.2986 estimate D2E/DX2 ! ! D31 D(1,9,12,13) -91.561 estimate D2E/DX2 ! ! D32 D(1,9,12,14) 70.3904 estimate D2E/DX2 ! ! D33 D(10,9,12,13) 16.8781 estimate D2E/DX2 ! ! D34 D(10,9,12,14) 178.8294 estimate D2E/DX2 ! ! D35 D(11,9,12,13) 167.6164 estimate D2E/DX2 ! ! D36 D(11,9,12,14) -30.4322 estimate D2E/DX2 ! ! D37 D(9,12,14,6) -70.3904 estimate D2E/DX2 ! ! D38 D(9,12,14,15) 30.4322 estimate D2E/DX2 ! ! D39 D(9,12,14,16) -178.8294 estimate D2E/DX2 ! ! D40 D(13,12,14,6) 91.561 estimate D2E/DX2 ! ! D41 D(13,12,14,15) -167.6164 estimate D2E/DX2 ! ! D42 D(13,12,14,16) -16.8781 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 -0.253088 1.070750 1.219726 2 1 0 0.216897 1.381789 2.148948 3 1 0 -1.322422 0.897289 1.291412 4 6 0 0.296908 1.462417 0.000000 5 1 0 1.324159 1.827061 0.000000 6 6 0 -0.253088 1.070750 -1.219726 7 1 0 -1.322422 0.897289 -1.291412 8 1 0 0.216897 1.381789 -2.148948 9 6 0 0.253088 -1.070750 1.219726 10 1 0 -0.216897 -1.381789 2.148948 11 1 0 1.322422 -0.897289 1.291412 12 6 0 -0.296908 -1.462417 0.000000 13 1 0 -1.324159 -1.827061 0.000000 14 6 0 0.253088 -1.070750 -1.219726 15 1 0 1.322422 -0.897289 -1.291412 16 1 0 -0.216897 -1.381789 -2.148948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086777 0.000000 3 H 1.085680 1.827460 0.000000 4 C 1.394141 2.151948 2.146938 0.000000 5 H 2.132474 2.458103 3.088140 1.090050 0.000000 6 C 2.439452 3.415493 2.734845 1.394141 2.132474 7 H 2.734845 3.800041 2.582824 2.146938 3.088140 8 H 3.415493 4.297895 3.800041 2.151948 2.458103 9 C 2.200507 2.622920 2.522012 2.811865 3.321480 10 H 2.622920 2.797417 2.674276 3.601594 4.158070 11 H 2.522012 2.674276 3.196202 2.878826 3.014934 12 C 2.811865 3.601594 2.878826 2.984506 3.667223 13 H 3.321480 4.158070 3.014934 3.667223 4.512891 14 C 3.285294 4.167039 3.558261 2.811865 3.321480 15 H 3.558261 4.272289 4.109341 2.878826 3.014934 16 H 4.167039 5.128103 4.272289 3.601594 4.158070 6 7 8 9 10 6 C 0.000000 7 H 1.085680 0.000000 8 H 1.086777 1.827460 0.000000 9 C 3.285294 3.558261 4.167039 0.000000 10 H 4.167039 4.272289 5.128103 1.086777 0.000000 11 H 3.558261 4.109341 4.272289 1.085680 1.827460 12 C 2.811865 2.878826 3.601594 1.394141 2.151948 13 H 3.321480 3.014934 4.158070 2.132474 2.458103 14 C 2.200507 2.522012 2.622920 2.439452 3.415493 15 H 2.522012 3.196202 2.674276 2.734845 3.800041 16 H 2.622920 2.674276 2.797417 3.415493 4.297895 11 12 13 14 15 11 H 0.000000 12 C 2.146938 0.000000 13 H 3.088140 1.090050 0.000000 14 C 2.734845 1.394141 2.132474 0.000000 15 H 2.582824 2.146938 3.088140 1.085680 0.000000 16 H 3.800041 2.151948 2.458103 1.086777 1.827460 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.100254 1.219726 2 1 0 0.528929 1.294843 2.148948 3 1 0 -1.080559 1.177420 1.291412 4 6 0 0.625342 1.354905 0.000000 5 1 0 1.708923 1.473475 0.000000 6 6 0 0.000000 1.100254 -1.219726 7 1 0 -1.080559 1.177420 -1.291412 8 1 0 0.528929 1.294843 -2.148948 9 6 0 0.000000 -1.100254 1.219726 10 1 0 -0.528929 -1.294843 2.148948 11 1 0 1.080559 -1.177420 1.291412 12 6 0 -0.625342 -1.354905 0.000000 13 1 0 -1.708923 -1.473475 0.000000 14 6 0 0.000000 -1.100254 -1.219726 15 1 0 1.080559 -1.177420 -1.291412 16 1 0 -0.528929 -1.294843 -2.148948 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4843051 3.6099625 2.2888795 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7113884850 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.72D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (AG) (BU) (AU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (AG) (BU) (BG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.613069405 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (BG) (AG) (BU) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (AG) (BU) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17614 -11.17551 -11.17526 -11.17501 -11.15868 Alpha occ. eigenvalues -- -11.15868 -1.08283 -1.03407 -0.93590 -0.87623 Alpha occ. eigenvalues -- -0.75459 -0.74230 -0.64665 -0.63158 -0.59796 Alpha occ. eigenvalues -- -0.57417 -0.52633 -0.50988 -0.50066 -0.49184 Alpha occ. eigenvalues -- -0.47674 -0.30360 -0.30084 Alpha virt. eigenvalues -- 0.15800 0.16038 0.27962 0.28511 0.30984 Alpha virt. eigenvalues -- 0.31829 0.32349 0.32529 0.37193 0.37766 Alpha virt. eigenvalues -- 0.38215 0.38282 0.41176 0.53133 0.53636 Alpha virt. eigenvalues -- 0.57314 0.58095 0.87283 0.87968 0.89170 Alpha virt. eigenvalues -- 0.94083 0.98520 0.99580 1.05724 1.06434 Alpha virt. eigenvalues -- 1.06871 1.08008 1.11598 1.13148 1.18043 Alpha virt. eigenvalues -- 1.24268 1.28588 1.29108 1.30325 1.32948 Alpha virt. eigenvalues -- 1.33599 1.36948 1.39148 1.39514 1.41940 Alpha virt. eigenvalues -- 1.44346 1.49725 1.60160 1.62976 1.63988 Alpha virt. eigenvalues -- 1.74702 1.86147 1.95433 2.21636 2.26117 Alpha virt. eigenvalues -- 2.63432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.297956 0.387128 0.393960 0.438773 -0.041178 -0.100932 2 H 0.387128 0.474975 -0.024006 -0.044726 -0.002106 0.002867 3 H 0.393960 -0.024006 0.474274 -0.050336 0.002142 0.000473 4 C 0.438773 -0.044726 -0.050336 5.264555 0.403198 0.438773 5 H -0.041178 -0.002106 0.002142 0.403198 0.470685 -0.041178 6 C -0.100932 0.002867 0.000473 0.438773 -0.041178 5.297956 7 H 0.000473 -0.000021 0.001747 -0.050336 0.002142 0.393960 8 H 0.002867 -0.000052 -0.000021 -0.044726 -0.002106 0.387128 9 C 0.099037 -0.006373 -0.012106 -0.034384 0.000147 -0.015812 10 H -0.006373 -0.000006 -0.000229 0.000476 -0.000007 0.000114 11 H -0.012106 -0.000229 0.000507 -0.003568 0.000258 0.000314 12 C -0.034384 0.000476 -0.003568 -0.035464 0.000001 -0.034384 13 H 0.000147 -0.000007 0.000258 0.000001 0.000003 0.000147 14 C -0.015812 0.000114 0.000314 -0.034384 0.000147 0.099037 15 H 0.000314 -0.000005 0.000001 -0.003568 0.000258 -0.012106 16 H 0.000114 0.000000 -0.000005 0.000476 -0.000007 -0.006373 7 8 9 10 11 12 1 C 0.000473 0.002867 0.099037 -0.006373 -0.012106 -0.034384 2 H -0.000021 -0.000052 -0.006373 -0.000006 -0.000229 0.000476 3 H 0.001747 -0.000021 -0.012106 -0.000229 0.000507 -0.003568 4 C -0.050336 -0.044726 -0.034384 0.000476 -0.003568 -0.035464 5 H 0.002142 -0.002106 0.000147 -0.000007 0.000258 0.000001 6 C 0.393960 0.387128 -0.015812 0.000114 0.000314 -0.034384 7 H 0.474274 -0.024006 0.000314 -0.000005 0.000001 -0.003568 8 H -0.024006 0.474975 0.000114 0.000000 -0.000005 0.000476 9 C 0.000314 0.000114 5.297956 0.387128 0.393960 0.438773 10 H -0.000005 0.000000 0.387128 0.474975 -0.024006 -0.044726 11 H 0.000001 -0.000005 0.393960 -0.024006 0.474274 -0.050336 12 C -0.003568 0.000476 0.438773 -0.044726 -0.050336 5.264555 13 H 0.000258 -0.000007 -0.041178 -0.002106 0.002142 0.403198 14 C -0.012106 -0.006373 -0.100932 0.002867 0.000473 0.438773 15 H 0.000507 -0.000229 0.000473 -0.000021 0.001747 -0.050336 16 H -0.000229 -0.000006 0.002867 -0.000052 -0.000021 -0.044726 13 14 15 16 1 C 0.000147 -0.015812 0.000314 0.000114 2 H -0.000007 0.000114 -0.000005 0.000000 3 H 0.000258 0.000314 0.000001 -0.000005 4 C 0.000001 -0.034384 -0.003568 0.000476 5 H 0.000003 0.000147 0.000258 -0.000007 6 C 0.000147 0.099037 -0.012106 -0.006373 7 H 0.000258 -0.012106 0.000507 -0.000229 8 H -0.000007 -0.006373 -0.000229 -0.000006 9 C -0.041178 -0.100932 0.000473 0.002867 10 H -0.002106 0.002867 -0.000021 -0.000052 11 H 0.002142 0.000473 0.001747 -0.000021 12 C 0.403198 0.438773 -0.050336 -0.044726 13 H 0.470685 -0.041178 0.002142 -0.002106 14 C -0.041178 5.297956 0.393960 0.387128 15 H 0.002142 0.393960 0.474274 -0.024006 16 H -0.002106 0.387128 -0.024006 0.474975 Mulliken charges: 1 1 C -0.409986 2 H 0.211970 3 H 0.216595 4 C -0.244760 5 H 0.207601 6 C -0.409986 7 H 0.216595 8 H 0.211970 9 C -0.409986 10 H 0.211970 11 H 0.216595 12 C -0.244760 13 H 0.207601 14 C -0.409986 15 H 0.216595 16 H 0.211970 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018580 4 C -0.037159 6 C 0.018580 9 C 0.018580 12 C -0.037159 14 C 0.018580 Electronic spatial extent (au): = 603.8643 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2990 YY= -44.5256 ZZ= -35.6591 XY= 0.0984 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5289 YY= -5.6977 ZZ= 3.1688 XY= 0.0984 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.3280 YYYY= -440.6299 ZZZZ= -314.3133 XXXY= -30.9086 XXXZ= 0.0000 YYYX= -35.5095 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -78.5208 XXZZ= -70.8479 YYZZ= -117.2019 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.9639 N-N= 2.257113884850D+02 E-N=-9.894202559611D+02 KE= 2.307821978510D+02 Symmetry AG KE= 7.462125848801D+01 Symmetry BG KE= 3.942753301724D+01 Symmetry AU KE= 4.118903977598D+01 Symmetry BU KE= 7.554436656976D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000854437 -0.006241789 -0.002370596 2 1 -0.003039719 -0.003570461 -0.007857209 3 1 0.009094740 0.000944087 -0.000875618 4 6 0.003604124 -0.007932523 0.000000000 5 1 -0.009697784 -0.002352562 0.000000000 6 6 -0.000854437 -0.006241789 0.002370596 7 1 0.009094740 0.000944087 0.000875618 8 1 -0.003039719 -0.003570461 0.007857209 9 6 0.000854437 0.006241789 -0.002370596 10 1 0.003039719 0.003570461 -0.007857209 11 1 -0.009094740 -0.000944087 -0.000875618 12 6 -0.003604124 0.007932523 0.000000000 13 1 0.009697784 0.002352562 0.000000000 14 6 0.000854437 0.006241789 0.002370596 15 1 -0.009094740 -0.000944087 0.000875618 16 1 0.003039719 0.003570461 0.007857209 ------------------------------------------------------------------- Cartesian Forces: Max 0.009697784 RMS 0.005009607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014130418 RMS 0.004638830 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071982 RMS(Int)= 0.00013865 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252798 1.069551 1.219683 2 1 0 0.217277 1.380313 2.148952 3 1 0 -1.322123 0.896043 1.291389 4 6 0 0.296997 1.461786 0.000035 5 1 0 1.324232 1.826474 0.000086 6 6 0 -0.253166 1.070639 -1.219768 7 1 0 -1.322494 0.897133 -1.291434 8 1 0 0.216702 1.381996 -2.148943 9 6 0 0.252798 -1.069551 1.219683 10 1 0 -0.217277 -1.380313 2.148952 11 1 0 1.322123 -0.896043 1.291389 12 6 0 -0.296997 -1.461786 0.000035 13 1 0 -1.324232 -1.826474 0.000086 14 6 0 0.253166 -1.070639 -1.219768 15 1 0 1.322494 -0.897133 -1.291434 16 1 0 -0.216702 -1.381996 -2.148943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086777 0.000000 3 H 1.085680 1.827480 0.000000 4 C 1.394154 2.151938 2.146907 0.000000 5 H 2.132457 2.458055 3.088099 1.090050 0.000000 6 C 2.439452 3.415478 2.734788 1.394129 2.132491 7 H 2.734902 3.800081 2.582824 2.146969 3.088180 8 H 3.415508 4.297895 3.800002 2.151957 2.458151 9 C 2.198040 2.620427 2.519737 2.810189 3.319992 10 H 2.620427 2.794619 2.671684 3.599980 4.156604 11 H 2.519737 2.671684 3.194308 2.877123 3.013232 12 C 2.810189 3.599980 2.877123 2.983305 3.666203 13 H 3.319992 4.156604 3.013232 3.666203 4.512027 14 C 3.284408 4.166141 3.557427 2.811231 3.320917 15 H 3.557401 4.271361 4.108583 2.878201 3.014310 16 H 4.166416 5.127435 4.271686 3.601262 4.157774 6 7 8 9 10 6 C 0.000000 7 H 1.085680 0.000000 8 H 1.086777 1.827440 0.000000 9 C 3.284408 3.557401 4.166416 0.000000 10 H 4.166141 4.271361 5.127435 1.086777 0.000000 11 H 3.557427 4.108583 4.271686 1.085680 1.827480 12 C 2.811231 2.878201 3.601262 1.394154 2.151938 13 H 3.320917 3.014310 4.157774 2.132457 2.458055 14 C 2.200328 2.521898 2.622997 2.439452 3.415478 15 H 2.521898 3.196147 2.674422 2.734902 3.800081 16 H 2.622997 2.674422 2.797766 3.415508 4.297895 11 12 13 14 15 11 H 0.000000 12 C 2.146907 0.000000 13 H 3.088099 1.090050 0.000000 14 C 2.734788 1.394129 2.132491 0.000000 15 H 2.582824 2.146969 3.088180 1.085680 0.000000 16 H 3.800002 2.151957 2.458151 1.086777 1.827440 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C02H [SGH(C2H2),X(C4H8)] New FWG=C02 [X(C6H10)] 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 0.000054 1.099020 1.219694 2 1 0 0.529016 1.293297 2.148963 3 1 0 -1.080504 1.176185 1.291400 4 6 0 0.625342 1.354243 0.000046 5 1 0 1.708923 1.472813 0.000097 6 6 0 -0.000054 1.100164 -1.219757 7 1 0 -1.080615 1.177332 -1.291423 8 1 0 0.528843 1.295067 -2.148932 9 6 0 -0.000054 -1.099020 1.219694 10 1 0 -0.529016 -1.293297 2.148963 11 1 0 1.080504 -1.176185 1.291400 12 6 0 -0.625342 -1.354243 0.000046 13 1 0 -1.708923 -1.472813 0.000097 14 6 0 0.000054 -1.100164 -1.219757 15 1 0 1.080615 -1.177332 -1.291423 16 1 0 -0.528843 -1.295067 -2.148932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4843701 3.6133164 2.2902106 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 225.7502590238 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= 8.40D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Allyl Fragments\Exercises (b)-(d) v2\Frozen Coordinate Method\(d)Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000034 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -231.613139899 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0036 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 -0.000916768 -0.006441889 -0.002239297 2 1 -0.003060416 -0.003528247 -0.007856973 3 1 0.009075847 0.001028160 -0.000864157 4 6 0.003598269 -0.007807101 -0.000278843 5 1 -0.009695983 -0.002355863 -0.000008343 6 6 -0.000815392 -0.006041511 0.002511521 7 1 0.009100961 0.000928581 0.000879507 8 1 -0.003025832 -0.003588283 0.007856585 9 6 0.000916768 0.006441889 -0.002239297 10 1 0.003060416 0.003528247 -0.007856973 11 1 -0.009075847 -0.001028160 -0.000864157 12 6 -0.003598269 0.007807101 -0.000278843 13 1 0.009695983 0.002355863 -0.000008343 14 6 0.000815392 0.006041511 0.002511521 15 1 -0.009100961 -0.000928581 0.000879507 16 1 0.003025832 0.003588283 0.007856585 ------------------------------------------------------------------- Cartesian Forces: Max 0.009695983 RMS 0.005001274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014068256 RMS 0.004628478 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071982 RMS(Int)= 0.00013865 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253166 1.070639 1.219768 2 1 0 0.216702 1.381996 2.148943 3 1 0 -1.322494 0.897133 1.291434 4 6 0 0.296997 1.461786 -0.000035 5 1 0 1.324232 1.826474 -0.000086 6 6 0 -0.252798 1.069551 -1.219683 7 1 0 -1.322123 0.896043 -1.291389 8 1 0 0.217277 1.380313 -2.148952 9 6 0 0.253166 -1.070639 1.219768 10 1 0 -0.216702 -1.381996 2.148943 11 1 0 1.322494 -0.897133 1.291434 12 6 0 -0.296997 -1.461786 -0.000035 13 1 0 -1.324232 -1.826474 -0.000086 14 6 0 0.252798 -1.069551 -1.219683 15 1 0 1.322123 -0.896043 -1.291389 16 1 0 -0.217277 -1.380313 -2.148952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086777 0.000000 3 H 1.085680 1.827440 0.000000 4 C 1.394129 2.151957 2.146969 0.000000 5 H 2.132491 2.458151 3.088180 1.090050 0.000000 6 C 2.439452 3.415508 2.734902 1.394154 2.132457 7 H 2.734788 3.800002 2.582824 2.146907 3.088099 8 H 3.415478 4.297895 3.800081 2.151938 2.458055 9 C 2.200328 2.622997 2.521898 2.811231 3.320917 10 H 2.622997 2.797766 2.674422 3.601262 4.157774 11 H 2.521898 2.674422 3.196147 2.878201 3.014310 12 C 2.811231 3.601262 2.878201 2.983305 3.666203 13 H 3.320917 4.157774 3.014310 3.666203 4.512027 14 C 3.284408 4.166416 3.557401 2.810189 3.319992 15 H 3.557427 4.271686 4.108583 2.877123 3.013232 16 H 4.166141 5.127435 4.271361 3.599980 4.156604 6 7 8 9 10 6 C 0.000000 7 H 1.085680 0.000000 8 H 1.086777 1.827480 0.000000 9 C 3.284408 3.557427 4.166141 0.000000 10 H 4.166416 4.271686 5.127435 1.086777 0.000000 11 H 3.557401 4.108583 4.271361 1.085680 1.827440 12 C 2.810189 2.877123 3.599980 1.394129 2.151957 13 H 3.319992 3.013232 4.156604 2.132491 2.458151 14 C 2.198040 2.519737 2.620427 2.439452 3.415508 15 H 2.519737 3.194308 2.671684 2.734788 3.800002 16 H 2.620427 2.671684 2.794619 3.415478 4.297895 11 12 13 14 15 11 H 0.000000 12 C 2.146969 0.000000 13 H 3.088180 1.090050 0.000000 14 C 2.734902 1.394154 2.132457 0.000000 15 H 2.582824 2.146907 3.088099 1.085680 0.000000 16 H 3.800081 2.151938 2.458055 1.086777 1.827480 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 -0.000054 1.100164 1.219757 2 1 0 0.528843 1.295067 2.148932 3 1 0 -1.080615 1.177332 1.291423 4 6 0 0.625342 1.354243 -0.000046 5 1 0 1.708923 1.472813 -0.000097 6 6 0 0.000054 1.099020 -1.219694 7 1 0 -1.080504 1.176185 -1.291400 8 1 0 0.529016 1.293297 -2.148963 9 6 0 0.000054 -1.100164 1.219757 10 1 0 -0.528843 -1.295067 2.148932 11 1 0 1.080615 -1.177332 1.291423 12 6 0 -0.625342 -1.354243 -0.000046 13 1 0 -1.708923 -1.472813 -0.000097 14 6 0 -0.000054 -1.099020 -1.219694 15 1 0 1.080504 -1.176185 -1.291400 16 1 0 -0.529016 -1.293297 -2.148963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4843701 3.6133164 2.2902106 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 225.7502590238 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= 8.40D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Allyl Fragments\Exercises (b)-(d) v2\Frozen Coordinate Method\(d)Opt.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) (B) (A) (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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -231.613139899 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0036 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 -0.000815392 -0.006041512 -0.002511519 2 1 -0.003025833 -0.003588283 -0.007856586 3 1 0.009100963 0.000928582 -0.000879507 4 6 0.003598268 -0.007807102 0.000278843 5 1 -0.009695982 -0.002355863 0.000008343 6 6 -0.000916769 -0.006441890 0.002239297 7 1 0.009075848 0.001028160 0.000864157 8 1 -0.003060417 -0.003528246 0.007856973 9 6 0.000815392 0.006041512 -0.002511519 10 1 0.003025833 0.003588283 -0.007856586 11 1 -0.009100963 -0.000928582 -0.000879507 12 6 -0.003598268 0.007807102 0.000278843 13 1 0.009695982 0.002355863 0.000008343 14 6 0.000916769 0.006441890 0.002239297 15 1 -0.009075848 -0.001028160 0.000864157 16 1 0.003060417 0.003528246 0.007856973 ------------------------------------------------------------------- Cartesian Forces: Max 0.009695982 RMS 0.005001275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014068256 RMS 0.004628478 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 --- -0.05354 0.00763 0.01418 0.01749 0.02219 Eigenvalues --- 0.02278 0.03398 0.04476 0.05883 0.06008 Eigenvalues --- 0.06066 0.06127 0.06805 0.06976 0.07170 Eigenvalues --- 0.07841 0.07977 0.07982 0.08283 0.08369 Eigenvalues --- 0.09078 0.09232 0.11267 0.14093 0.14985 Eigenvalues --- 0.15311 0.16998 0.22067 0.34807 0.34807 Eigenvalues --- 0.35188 0.35188 0.35188 0.35188 0.35317 Eigenvalues --- 0.35317 0.35317 0.35318 0.42744 0.46192 Eigenvalues --- 0.46605 0.46626 Eigenvectors required to have negative eigenvalues: R9 R4 A18 A6 A25 1 0.62425 -0.61122 0.11147 0.11147 -0.10995 A12 R12 R3 R6 R14 1 -0.10995 0.09430 0.09430 -0.09388 -0.09388 RFO step: Lambda0=8.886675896D-07 Lambda=-1.18385271D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.658 Iteration 1 RMS(Cart)= 0.03871254 RMS(Int)= 0.00090504 Iteration 2 RMS(Cart)= 0.00126065 RMS(Int)= 0.00008387 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00008387 ClnCor: largest displacement from symmetrization is 4.17D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05371 -0.00905 0.00000 -0.01583 -0.01583 2.03788 R2 2.05164 -0.00917 0.00000 -0.01629 -0.01629 2.03535 R3 2.63455 -0.01236 0.00000 -0.01468 -0.01468 2.61986 R4 4.15836 -0.01413 0.00000 -0.20843 -0.20842 3.94994 R5 2.05990 -0.00993 0.00000 -0.01798 -0.01798 2.04191 R6 2.63455 -0.01236 0.00000 -0.01371 -0.01371 2.62084 R7 2.05164 -0.00917 0.00000 -0.01625 -0.01625 2.03539 R8 2.05371 -0.00905 0.00000 -0.01582 -0.01582 2.03789 R9 4.15836 -0.01413 0.00000 -0.20118 -0.20119 3.95717 R10 2.05371 -0.00905 0.00000 -0.01583 -0.01583 2.03788 R11 2.05164 -0.00917 0.00000 -0.01629 -0.01629 2.03535 R12 2.63455 -0.01236 0.00000 -0.01468 -0.01468 2.61986 R13 2.05990 -0.00993 0.00000 -0.01798 -0.01798 2.04191 R14 2.63455 -0.01236 0.00000 -0.01371 -0.01371 2.62084 R15 2.05164 -0.00917 0.00000 -0.01625 -0.01625 2.03539 R16 2.05371 -0.00905 0.00000 -0.01582 -0.01582 2.03789 A1 1.99898 0.00028 0.00000 -0.00252 -0.00263 1.99635 A2 2.09099 -0.00006 0.00000 -0.00784 -0.00789 2.08310 A3 1.75082 -0.00083 0.00000 0.00029 0.00026 1.75108 A4 2.08429 0.00032 0.00000 -0.00295 -0.00325 2.08104 A5 1.64193 0.00027 0.00000 0.01582 0.01580 1.65773 A6 1.75449 -0.00050 0.00000 0.01137 0.01151 1.76599 A7 2.05529 0.00026 0.00000 0.00528 0.00528 2.06057 A8 2.13043 -0.00028 0.00000 -0.01617 -0.01637 2.11407 A9 2.05529 0.00026 0.00000 0.00543 0.00543 2.06072 A10 2.08429 0.00032 0.00000 -0.00342 -0.00370 2.08059 A11 2.09099 -0.00006 0.00000 -0.00747 -0.00752 2.08346 A12 1.75449 -0.00050 0.00000 0.01007 0.01019 1.76467 A13 1.99898 0.00028 0.00000 -0.00267 -0.00279 1.99618 A14 1.64193 0.00027 0.00000 0.01682 0.01680 1.65874 A15 1.75082 -0.00083 0.00000 0.00114 0.00112 1.75194 A16 1.75082 -0.00083 0.00000 0.00029 0.00026 1.75108 A17 1.64193 0.00027 0.00000 0.01582 0.01580 1.65773 A18 1.75449 -0.00050 0.00000 0.01137 0.01151 1.76599 A19 1.99898 0.00028 0.00000 -0.00252 -0.00263 1.99635 A20 2.09099 -0.00006 0.00000 -0.00784 -0.00789 2.08310 A21 2.08429 0.00032 0.00000 -0.00295 -0.00325 2.08104 A22 2.05529 0.00026 0.00000 0.00528 0.00528 2.06057 A23 2.13043 -0.00028 0.00000 -0.01617 -0.01637 2.11407 A24 2.05529 0.00026 0.00000 0.00543 0.00543 2.06072 A25 1.75449 -0.00050 0.00000 0.01007 0.01019 1.76467 A26 1.64193 0.00027 0.00000 0.01682 0.01680 1.65874 A27 1.75082 -0.00083 0.00000 0.00114 0.00112 1.75194 A28 2.08429 0.00032 0.00000 -0.00342 -0.00370 2.08059 A29 2.09099 -0.00006 0.00000 -0.00747 -0.00752 2.08346 A30 1.99898 0.00028 0.00000 -0.00267 -0.00279 1.99618 D1 0.29458 -0.00118 0.00000 0.00964 0.00962 0.30419 D2 3.12116 -0.00025 0.00000 -0.00903 -0.00901 3.11215 D3 2.92546 0.00008 0.00000 -0.02006 -0.02005 2.90541 D4 -0.53114 0.00100 0.00000 -0.03874 -0.03867 -0.56982 D5 -1.59804 0.00019 0.00000 0.00475 0.00477 -1.59328 D6 1.22854 0.00112 0.00000 -0.01393 -0.01386 1.21468 D7 1.03496 0.00037 0.00000 -0.00149 -0.00150 1.03346 D8 -0.98707 0.00015 0.00000 -0.00269 -0.00264 -0.98971 D9 -3.09786 -0.00015 0.00000 -0.00594 -0.00594 -3.10381 D10 -0.98707 0.00015 0.00000 -0.00269 -0.00264 -0.98971 D11 -3.00910 -0.00007 0.00000 -0.00389 -0.00378 -3.01289 D12 1.16329 -0.00037 0.00000 -0.00714 -0.00709 1.15621 D13 -3.09786 -0.00015 0.00000 -0.00594 -0.00594 -3.10381 D14 1.16329 -0.00037 0.00000 -0.00714 -0.00709 1.15621 D15 -0.94750 -0.00067 0.00000 -0.01039 -0.01039 -0.95789 D16 0.53114 -0.00100 0.00000 0.04007 0.04001 0.57115 D17 -3.12116 0.00025 0.00000 0.00980 0.00979 -3.11137 D18 -1.22854 -0.00112 0.00000 0.01501 0.01496 -1.21359 D19 -2.92546 -0.00008 0.00000 0.02137 0.02136 -2.90410 D20 -0.29458 0.00118 0.00000 -0.00890 -0.00887 -0.30344 D21 1.59804 -0.00019 0.00000 -0.00369 -0.00370 1.59434 D22 0.94750 0.00067 0.00000 0.00899 0.00898 0.95648 D23 -1.16329 0.00037 0.00000 0.00620 0.00615 -1.15714 D24 3.09786 0.00015 0.00000 0.00478 0.00478 3.10264 D25 -1.16329 0.00037 0.00000 0.00620 0.00615 -1.15714 D26 3.00910 0.00007 0.00000 0.00341 0.00333 3.01243 D27 0.98707 -0.00015 0.00000 0.00200 0.00195 0.98902 D28 3.09786 0.00015 0.00000 0.00478 0.00478 3.10264 D29 0.98707 -0.00015 0.00000 0.00200 0.00195 0.98902 D30 -1.03496 -0.00037 0.00000 0.00058 0.00057 -1.03438 D31 -1.59804 0.00019 0.00000 0.00475 0.00477 -1.59328 D32 1.22854 0.00112 0.00000 -0.01393 -0.01386 1.21468 D33 0.29458 -0.00118 0.00000 0.00964 0.00962 0.30419 D34 3.12116 -0.00025 0.00000 -0.00903 -0.00901 3.11215 D35 2.92546 0.00008 0.00000 -0.02006 -0.02005 2.90541 D36 -0.53114 0.00100 0.00000 -0.03874 -0.03867 -0.56982 D37 -1.22854 -0.00112 0.00000 0.01501 0.01496 -1.21359 D38 0.53114 -0.00100 0.00000 0.04007 0.04001 0.57115 D39 -3.12116 0.00025 0.00000 0.00980 0.00979 -3.11137 D40 1.59804 -0.00019 0.00000 -0.00369 -0.00370 1.59434 D41 -2.92546 -0.00008 0.00000 0.02137 0.02136 -2.90410 D42 -0.29458 0.00118 0.00000 -0.00890 -0.00887 -0.30344 Item Value Threshold Converged? Maximum Force 0.014132 0.000450 NO RMS Force 0.004639 0.000300 NO Maximum Displacement 0.104039 0.001800 NO RMS Displacement 0.039706 0.001200 NO Predicted change in Energy=-5.812692D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244524 1.016100 1.207393 2 1 0 0.219822 1.326734 2.129803 3 1 0 -1.307453 0.856491 1.276396 4 6 0 0.301929 1.424180 0.000378 5 1 0 1.318027 1.791735 0.000823 6 6 0 -0.244620 1.018045 -1.207841 7 1 0 -1.307771 0.859876 -1.277084 8 1 0 0.219958 1.329487 -2.129868 9 6 0 0.244524 -1.016100 1.207393 10 1 0 -0.219822 -1.326734 2.129803 11 1 0 1.307453 -0.856491 1.276396 12 6 0 -0.301929 -1.424180 0.000378 13 1 0 -1.318027 -1.791735 0.000823 14 6 0 0.244620 -1.018045 -1.207841 15 1 0 1.307771 -0.859876 -1.277084 16 1 0 -0.219958 -1.329487 -2.129868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078402 0.000000 3 H 1.077058 1.811630 0.000000 4 C 1.386372 2.133234 2.130870 0.000000 5 H 2.121082 2.440252 3.065113 1.080533 0.000000 6 C 2.415236 3.383912 2.706871 1.386887 2.121635 7 H 2.706940 3.762761 2.553482 2.131076 3.065326 8 H 3.383972 4.259671 3.762891 2.133924 2.441163 9 C 2.090217 2.518000 2.433103 2.723078 3.239160 10 H 2.518000 2.689643 2.584127 3.517699 4.077056 11 H 2.433103 2.584127 3.126026 2.800136 2.939438 12 C 2.723078 3.517699 2.800136 2.911667 3.600885 13 H 3.239160 4.077056 2.939438 3.600885 4.448600 14 C 3.195366 4.079028 3.477679 2.725351 3.241594 15 H 3.478726 4.191870 4.038016 2.803666 2.943500 16 H 4.079179 5.039218 4.190916 3.520369 4.080107 6 7 8 9 10 6 C 0.000000 7 H 1.077080 0.000000 8 H 1.078408 1.811556 0.000000 9 C 3.195366 3.478726 4.079179 0.000000 10 H 4.079028 4.191870 5.039218 1.078402 0.000000 11 H 3.477679 4.038016 4.190916 1.077058 1.811630 12 C 2.725351 2.803666 3.520369 1.386372 2.133234 13 H 3.241594 2.943500 4.080107 2.121082 2.440252 14 C 2.094043 2.437478 2.522231 2.415236 3.383912 15 H 2.437478 3.130274 2.589187 2.706940 3.762761 16 H 2.522231 2.589187 2.695120 3.383972 4.259671 11 12 13 14 15 11 H 0.000000 12 C 2.130870 0.000000 13 H 3.065113 1.080533 0.000000 14 C 2.706871 1.386887 2.121635 0.000000 15 H 2.553482 2.131076 3.065326 1.077080 0.000000 16 H 3.762891 2.133924 2.441163 1.078408 1.811556 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 -0.194245 1.026899 1.207409 2 1 0 0.284820 1.314315 2.129818 3 1 0 -1.263738 0.919769 1.276411 4 6 0 0.371621 1.407604 0.000393 5 1 0 1.404570 1.724730 0.000839 6 6 0 -0.194245 1.028845 -1.207826 7 1 0 -1.263890 0.923166 -1.277068 8 1 0 0.285091 1.317058 -2.129853 9 6 0 0.194245 -1.026899 1.207409 10 1 0 -0.284820 -1.314315 2.129818 11 1 0 1.263738 -0.919769 1.276411 12 6 0 -0.371621 -1.407604 0.000393 13 1 0 -1.404570 -1.724730 0.000839 14 6 0 0.194245 -1.028845 -1.207826 15 1 0 1.263890 -0.923166 -1.277068 16 1 0 -0.285091 -1.317058 -2.129853 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5733016 3.8717176 2.4095348 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 229.8492196276 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Allyl Fragments\Exercises (b)-(d) v2\Frozen Coordinate Method\(d)Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995873 0.000000 0.000000 -0.090755 Ang= -10.41 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -231.618461475 A.U. after 11 cycles NFock= 11 Conv=0.80D-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 -0.000886891 -0.004681930 0.001561093 2 1 -0.001051738 -0.001168275 -0.001845444 3 1 0.002459249 0.001050502 -0.000032595 4 6 0.002802896 -0.001166894 -0.000752108 5 1 -0.003313664 -0.000531986 -0.000024135 6 6 -0.000554733 -0.004185469 -0.000822545 7 1 0.002519286 0.000803618 0.000037561 8 1 -0.000981382 -0.001240036 0.001878172 9 6 0.000886891 0.004681930 0.001561093 10 1 0.001051738 0.001168275 -0.001845444 11 1 -0.002459249 -0.001050502 -0.000032595 12 6 -0.002802896 0.001166894 -0.000752108 13 1 0.003313664 0.000531986 -0.000024135 14 6 0.000554733 0.004185469 -0.000822545 15 1 -0.002519286 -0.000803618 0.000037561 16 1 0.000981382 0.001240036 0.001878172 ------------------------------------------------------------------- Cartesian Forces: Max 0.004681930 RMS 0.001944496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005583174 RMS 0.001273893 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 --- -0.05355 0.00787 0.01453 0.01884 0.02226 Eigenvalues --- 0.02275 0.03402 0.04451 0.05923 0.06090 Eigenvalues --- 0.06121 0.06132 0.06892 0.07083 0.07096 Eigenvalues --- 0.07789 0.07979 0.07988 0.08287 0.08414 Eigenvalues --- 0.09140 0.09242 0.11358 0.14238 0.14854 Eigenvalues --- 0.15210 0.16952 0.22073 0.34807 0.34814 Eigenvalues --- 0.35188 0.35188 0.35188 0.35243 0.35317 Eigenvalues --- 0.35317 0.35318 0.35483 0.42574 0.46021 Eigenvalues --- 0.46605 0.47596 Eigenvectors required to have negative eigenvalues: R9 R4 A18 A6 A25 1 0.62017 -0.61461 0.11185 0.11185 -0.10972 A12 R12 R3 R6 R14 1 -0.10972 0.09455 0.09455 -0.09374 -0.09374 RFO step: Lambda0=2.489002727D-07 Lambda=-2.03597734D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02815465 RMS(Int)= 0.00021303 Iteration 2 RMS(Cart)= 0.00019233 RMS(Int)= 0.00012876 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012876 ClnCor: largest displacement from symmetrization is 1.96D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03788 -0.00237 0.00000 -0.00427 -0.00427 2.03361 R2 2.03535 -0.00258 0.00000 -0.00556 -0.00556 2.02978 R3 2.61986 -0.00054 0.00000 0.00661 0.00661 2.62648 R4 3.94994 -0.00546 0.00000 -0.16605 -0.16606 3.78388 R5 2.04191 -0.00330 0.00000 -0.00873 -0.00873 2.03318 R6 2.62084 -0.00139 0.00000 0.00579 0.00579 2.62663 R7 2.03539 -0.00261 0.00000 -0.00558 -0.00558 2.02981 R8 2.03789 -0.00239 0.00000 -0.00434 -0.00434 2.03356 R9 3.95717 -0.00558 0.00000 -0.17063 -0.17063 3.78653 R10 2.03788 -0.00237 0.00000 -0.00427 -0.00427 2.03361 R11 2.03535 -0.00258 0.00000 -0.00556 -0.00556 2.02978 R12 2.61986 -0.00054 0.00000 0.00661 0.00661 2.62648 R13 2.04191 -0.00330 0.00000 -0.00873 -0.00873 2.03318 R14 2.62084 -0.00139 0.00000 0.00579 0.00579 2.62663 R15 2.03539 -0.00261 0.00000 -0.00558 -0.00558 2.02981 R16 2.03789 -0.00239 0.00000 -0.00434 -0.00434 2.03356 A1 1.99635 -0.00018 0.00000 -0.01006 -0.01027 1.98609 A2 2.08310 0.00033 0.00000 -0.00261 -0.00270 2.08039 A3 1.75108 -0.00040 0.00000 0.00149 0.00145 1.75253 A4 2.08104 -0.00014 0.00000 -0.00665 -0.00711 2.07392 A5 1.65773 0.00077 0.00000 0.02411 0.02414 1.68187 A6 1.76599 -0.00039 0.00000 0.01164 0.01174 1.77773 A7 2.06057 -0.00005 0.00000 0.00127 0.00131 2.06187 A8 2.11407 0.00025 0.00000 -0.00855 -0.00886 2.10520 A9 2.06072 -0.00009 0.00000 0.00083 0.00087 2.06158 A10 2.08059 -0.00004 0.00000 -0.00622 -0.00668 2.07391 A11 2.08346 0.00026 0.00000 -0.00309 -0.00318 2.08028 A12 1.76467 -0.00025 0.00000 0.01258 0.01268 1.77735 A13 1.99618 -0.00013 0.00000 -0.00963 -0.00982 1.98637 A14 1.65874 0.00052 0.00000 0.02316 0.02317 1.68191 A15 1.75194 -0.00045 0.00000 0.00071 0.00068 1.75262 A16 1.75108 -0.00040 0.00000 0.00149 0.00145 1.75253 A17 1.65773 0.00077 0.00000 0.02411 0.02414 1.68187 A18 1.76599 -0.00039 0.00000 0.01164 0.01174 1.77773 A19 1.99635 -0.00018 0.00000 -0.01006 -0.01027 1.98609 A20 2.08310 0.00033 0.00000 -0.00261 -0.00270 2.08039 A21 2.08104 -0.00014 0.00000 -0.00665 -0.00711 2.07392 A22 2.06057 -0.00005 0.00000 0.00127 0.00131 2.06187 A23 2.11407 0.00025 0.00000 -0.00855 -0.00886 2.10520 A24 2.06072 -0.00009 0.00000 0.00083 0.00087 2.06158 A25 1.76467 -0.00025 0.00000 0.01258 0.01268 1.77735 A26 1.65874 0.00052 0.00000 0.02316 0.02317 1.68191 A27 1.75194 -0.00045 0.00000 0.00071 0.00068 1.75262 A28 2.08059 -0.00004 0.00000 -0.00622 -0.00668 2.07391 A29 2.08346 0.00026 0.00000 -0.00309 -0.00318 2.08028 A30 1.99618 -0.00013 0.00000 -0.00963 -0.00982 1.98637 D1 0.30419 -0.00039 0.00000 0.00970 0.00966 0.31386 D2 3.11215 -0.00006 0.00000 -0.01187 -0.01187 3.10028 D3 2.90541 -0.00040 0.00000 -0.03248 -0.03241 2.87301 D4 -0.56982 -0.00007 0.00000 -0.05406 -0.05394 -0.62376 D5 -1.59328 0.00023 0.00000 0.00125 0.00123 -1.59205 D6 1.21468 0.00056 0.00000 -0.02033 -0.02030 1.19438 D7 1.03346 -0.00009 0.00000 -0.00329 -0.00328 1.03018 D8 -0.98971 -0.00002 0.00000 0.00092 0.00100 -0.98871 D9 -3.10381 -0.00001 0.00000 -0.00155 -0.00155 -3.10536 D10 -0.98971 -0.00002 0.00000 0.00092 0.00100 -0.98871 D11 -3.01289 0.00005 0.00000 0.00513 0.00529 -3.00760 D12 1.15621 0.00006 0.00000 0.00266 0.00273 1.15894 D13 -3.10381 -0.00001 0.00000 -0.00155 -0.00155 -3.10536 D14 1.15621 0.00006 0.00000 0.00266 0.00273 1.15894 D15 -0.95789 0.00007 0.00000 0.00018 0.00017 -0.95772 D16 0.57115 -0.00003 0.00000 0.05310 0.05299 0.62414 D17 -3.11137 0.00012 0.00000 0.01186 0.01185 -3.09952 D18 -1.21359 -0.00049 0.00000 0.01981 0.01978 -1.19381 D19 -2.90410 0.00030 0.00000 0.03160 0.03154 -2.87256 D20 -0.30344 0.00045 0.00000 -0.00964 -0.00960 -0.31304 D21 1.59434 -0.00015 0.00000 -0.00169 -0.00167 1.59268 D22 0.95648 0.00001 0.00000 0.00039 0.00041 0.95689 D23 -1.15714 -0.00003 0.00000 -0.00246 -0.00253 -1.15967 D24 3.10264 0.00005 0.00000 0.00166 0.00167 3.10431 D25 -1.15714 -0.00003 0.00000 -0.00246 -0.00253 -1.15967 D26 3.01243 -0.00008 0.00000 -0.00530 -0.00546 3.00697 D27 0.98902 0.00001 0.00000 -0.00118 -0.00127 0.98775 D28 3.10264 0.00005 0.00000 0.00166 0.00167 3.10431 D29 0.98902 0.00001 0.00000 -0.00118 -0.00127 0.98775 D30 -1.03438 0.00009 0.00000 0.00293 0.00292 -1.03146 D31 -1.59328 0.00023 0.00000 0.00125 0.00123 -1.59205 D32 1.21468 0.00056 0.00000 -0.02033 -0.02030 1.19438 D33 0.30419 -0.00039 0.00000 0.00970 0.00966 0.31386 D34 3.11215 -0.00006 0.00000 -0.01187 -0.01187 3.10028 D35 2.90541 -0.00040 0.00000 -0.03248 -0.03241 2.87301 D36 -0.56982 -0.00007 0.00000 -0.05406 -0.05394 -0.62376 D37 -1.21359 -0.00049 0.00000 0.01981 0.01978 -1.19381 D38 0.57115 -0.00003 0.00000 0.05310 0.05299 0.62414 D39 -3.11137 0.00012 0.00000 0.01186 0.01185 -3.09952 D40 1.59434 -0.00015 0.00000 -0.00169 -0.00167 1.59268 D41 -2.90410 0.00030 0.00000 0.03160 0.03154 -2.87256 D42 -0.30344 0.00045 0.00000 -0.00964 -0.00960 -0.31304 Item Value Threshold Converged? Maximum Force 0.005583 0.000450 NO RMS Force 0.001274 0.000300 NO Maximum Displacement 0.084472 0.001800 NO RMS Displacement 0.028153 0.001200 NO Predicted change in Energy=-1.097045D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.237534 0.972586 1.207374 2 1 0 0.222826 1.285230 2.128463 3 1 0 -1.300471 0.835541 1.278839 4 6 0 0.303561 1.398693 0.000151 5 1 0 1.312377 1.772696 0.000188 6 6 0 -0.237387 0.973344 -1.207500 7 1 0 -1.300367 0.836694 -1.279302 8 1 0 0.223600 1.286064 -2.128213 9 6 0 0.237534 -0.972586 1.207374 10 1 0 -0.222826 -1.285230 2.128463 11 1 0 1.300471 -0.835541 1.278839 12 6 0 -0.303561 -1.398693 0.000151 13 1 0 -1.312377 -1.772696 0.000188 14 6 0 0.237387 -0.973344 -1.207500 15 1 0 1.300367 -0.836694 -1.279302 16 1 0 -0.223600 -1.286064 -2.128213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076142 0.000000 3 H 1.074115 1.801253 0.000000 4 C 1.389871 2.132863 2.127229 0.000000 5 H 2.121250 2.440144 3.056171 1.075912 0.000000 6 C 2.414874 3.381970 2.707585 1.389952 2.121142 7 H 2.707700 3.759543 2.558142 2.127305 3.056080 8 H 3.381871 4.256676 3.759490 2.132841 2.439741 9 C 2.002344 2.438515 2.374845 2.661712 3.185774 10 H 2.438515 2.608807 2.526034 3.465580 4.029555 11 H 2.374845 2.526034 3.091506 2.760557 2.904822 12 C 2.661712 3.465580 2.760557 2.862511 3.559349 13 H 3.185774 4.029555 2.904822 3.559349 4.411251 14 C 3.137485 4.028650 3.437871 2.662585 3.186667 15 H 3.438341 4.156503 4.013080 2.761806 2.906227 16 H 4.028379 4.993009 4.155582 3.466374 4.030549 6 7 8 9 10 6 C 0.000000 7 H 1.074129 0.000000 8 H 1.076111 1.801404 0.000000 9 C 3.137485 3.438341 4.028379 0.000000 10 H 4.028650 4.156503 4.993009 1.076142 0.000000 11 H 3.437871 4.013080 4.155582 1.074115 1.801253 12 C 2.662585 2.761806 3.466374 1.389871 2.132863 13 H 3.186667 2.906227 4.030549 2.121250 2.440144 14 C 2.003748 2.376148 2.439841 2.414874 3.381970 15 H 2.376148 3.092578 2.527088 2.707700 3.759543 16 H 2.439841 2.527088 2.610714 3.381871 4.256676 11 12 13 14 15 11 H 0.000000 12 C 2.127229 0.000000 13 H 3.056171 1.075912 0.000000 14 C 2.707585 1.389952 2.121142 0.000000 15 H 2.558142 2.127305 3.056080 1.074129 0.000000 16 H 3.759490 2.132841 2.439741 1.076111 1.801404 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 -0.000161 1.001172 1.207369 2 1 0 0.521200 1.195750 2.128458 3 1 0 -1.065282 1.120057 1.278834 4 6 0 0.626535 1.286836 0.000145 5 1 0 1.695261 1.410984 0.000182 6 6 0 0.000161 1.001874 -1.207505 7 1 0 -1.064907 1.121152 -1.279308 8 1 0 0.522149 1.196377 -2.128218 9 6 0 0.000161 -1.001172 1.207369 10 1 0 -0.521200 -1.195750 2.128458 11 1 0 1.065282 -1.120057 1.278834 12 6 0 -0.626535 -1.286836 0.000145 13 1 0 -1.695261 -1.410984 0.000182 14 6 0 -0.000161 -1.001874 -1.207505 15 1 0 1.064907 -1.121152 -1.279308 16 1 0 -0.522149 -1.196377 -2.128218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5843390 4.0883134 2.4889783 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 232.2708110655 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= 7.89D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Allyl Fragments\Exercises (b)-(d) v2\Frozen Coordinate Method\(d)Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995465 0.000000 0.000000 0.095130 Ang= 10.92 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (A) (B) (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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -231.619211636 A.U. after 12 cycles NFock= 12 Conv=0.22D-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 -0.000560827 0.000139175 -0.000659485 2 1 -0.000005608 0.000595807 -0.000378691 3 1 -0.000254391 0.000744569 0.000131230 4 6 0.000300056 0.002486876 -0.000263159 5 1 0.000018738 -0.000020290 0.000019669 6 6 -0.000470415 0.000350229 0.000941806 7 1 -0.000219490 0.000666148 -0.000143348 8 1 -0.000006615 0.000569466 0.000351977 9 6 0.000560827 -0.000139175 -0.000659485 10 1 0.000005608 -0.000595807 -0.000378691 11 1 0.000254391 -0.000744569 0.000131230 12 6 -0.000300056 -0.002486876 -0.000263159 13 1 -0.000018738 0.000020290 0.000019669 14 6 0.000470415 -0.000350229 0.000941806 15 1 0.000219490 -0.000666148 -0.000143348 16 1 0.000006615 -0.000569466 0.000351977 ------------------------------------------------------------------- Cartesian Forces: Max 0.002486876 RMS 0.000659552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002832916 RMS 0.000559690 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05342 0.00808 0.01406 0.01999 0.02233 Eigenvalues --- 0.02295 0.03391 0.04409 0.05949 0.06090 Eigenvalues --- 0.06120 0.06365 0.06979 0.07011 0.07259 Eigenvalues --- 0.07717 0.07988 0.07993 0.08412 0.08477 Eigenvalues --- 0.09224 0.10031 0.11466 0.14700 0.14733 Eigenvalues --- 0.15103 0.16959 0.22074 0.34807 0.34814 Eigenvalues --- 0.35188 0.35188 0.35188 0.35242 0.35317 Eigenvalues --- 0.35317 0.35318 0.35492 0.42437 0.45911 Eigenvalues --- 0.46605 0.47583 Eigenvectors required to have negative eigenvalues: R4 R9 A18 A6 A25 1 -0.61818 0.61767 0.11141 0.11141 -0.10878 A12 R12 R3 R6 R14 1 -0.10878 0.09471 0.09471 -0.09360 -0.09360 RFO step: Lambda0=2.110628521D-07 Lambda=-2.57776142D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00898783 RMS(Int)= 0.00000392 Iteration 2 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 ClnCor: largest displacement from symmetrization is 1.49D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03361 -0.00015 0.00000 -0.00080 -0.00080 2.03281 R2 2.02978 0.00017 0.00000 0.00005 0.00005 2.02983 R3 2.62648 -0.00032 0.00000 -0.00216 -0.00216 2.62432 R4 3.78388 0.00283 0.00000 0.03771 0.03771 3.82159 R5 2.03318 0.00001 0.00000 -0.00015 -0.00015 2.03303 R6 2.62663 -0.00058 0.00000 -0.00229 -0.00229 2.62434 R7 2.02981 0.00014 0.00000 0.00001 0.00001 2.02982 R8 2.03356 -0.00014 0.00000 -0.00076 -0.00076 2.03280 R9 3.78653 0.00283 0.00000 0.03473 0.03473 3.82126 R10 2.03361 -0.00015 0.00000 -0.00080 -0.00080 2.03281 R11 2.02978 0.00017 0.00000 0.00005 0.00005 2.02983 R12 2.62648 -0.00032 0.00000 -0.00216 -0.00216 2.62432 R13 2.03318 0.00001 0.00000 -0.00015 -0.00015 2.03303 R14 2.62663 -0.00058 0.00000 -0.00229 -0.00229 2.62434 R15 2.02981 0.00014 0.00000 0.00001 0.00001 2.02982 R16 2.03356 -0.00014 0.00000 -0.00076 -0.00076 2.03280 A1 1.98609 0.00002 0.00000 0.00050 0.00050 1.98658 A2 2.08039 -0.00064 0.00000 -0.00369 -0.00369 2.07670 A3 1.75253 0.00039 0.00000 0.00248 0.00248 1.75501 A4 2.07392 0.00011 0.00000 0.00074 0.00074 2.07467 A5 1.68187 0.00023 0.00000 0.00121 0.00121 1.68308 A6 1.77773 0.00032 0.00000 0.00090 0.00090 1.77863 A7 2.06187 0.00031 0.00000 0.00126 0.00126 2.06313 A8 2.10520 -0.00079 0.00000 -0.00308 -0.00308 2.10212 A9 2.06158 0.00035 0.00000 0.00146 0.00146 2.06305 A10 2.07391 0.00014 0.00000 0.00084 0.00084 2.07475 A11 2.08028 -0.00064 0.00000 -0.00364 -0.00365 2.07663 A12 1.77735 0.00035 0.00000 0.00136 0.00136 1.77871 A13 1.98637 0.00002 0.00000 0.00035 0.00034 1.98671 A14 1.68191 0.00015 0.00000 0.00104 0.00104 1.68295 A15 1.75262 0.00037 0.00000 0.00217 0.00218 1.75480 A16 1.75253 0.00039 0.00000 0.00248 0.00248 1.75501 A17 1.68187 0.00023 0.00000 0.00121 0.00121 1.68308 A18 1.77773 0.00032 0.00000 0.00090 0.00090 1.77863 A19 1.98609 0.00002 0.00000 0.00050 0.00050 1.98658 A20 2.08039 -0.00064 0.00000 -0.00369 -0.00369 2.07670 A21 2.07392 0.00011 0.00000 0.00074 0.00074 2.07467 A22 2.06187 0.00031 0.00000 0.00126 0.00126 2.06313 A23 2.10520 -0.00079 0.00000 -0.00308 -0.00308 2.10212 A24 2.06158 0.00035 0.00000 0.00146 0.00146 2.06305 A25 1.77735 0.00035 0.00000 0.00136 0.00136 1.77871 A26 1.68191 0.00015 0.00000 0.00104 0.00104 1.68295 A27 1.75262 0.00037 0.00000 0.00217 0.00218 1.75480 A28 2.07391 0.00014 0.00000 0.00084 0.00084 2.07475 A29 2.08028 -0.00064 0.00000 -0.00364 -0.00365 2.07663 A30 1.98637 0.00002 0.00000 0.00035 0.00034 1.98671 D1 0.31386 0.00047 0.00000 0.00181 0.00181 0.31567 D2 3.10028 0.00014 0.00000 0.00100 0.00100 3.10128 D3 2.87301 -0.00046 0.00000 -0.00254 -0.00254 2.87046 D4 -0.62376 -0.00080 0.00000 -0.00336 -0.00335 -0.62711 D5 -1.59205 0.00006 0.00000 -0.00027 -0.00027 -1.59232 D6 1.19438 -0.00028 0.00000 -0.00108 -0.00108 1.19330 D7 1.03018 0.00028 0.00000 0.00340 0.00340 1.03358 D8 -0.98871 0.00011 0.00000 0.00204 0.00204 -0.98667 D9 -3.10536 -0.00015 0.00000 0.00064 0.00065 -3.10472 D10 -0.98871 0.00011 0.00000 0.00204 0.00204 -0.98667 D11 -3.00760 -0.00005 0.00000 0.00068 0.00068 -3.00692 D12 1.15894 -0.00032 0.00000 -0.00071 -0.00071 1.15822 D13 -3.10536 -0.00015 0.00000 0.00064 0.00065 -3.10472 D14 1.15894 -0.00032 0.00000 -0.00071 -0.00071 1.15822 D15 -0.95772 -0.00059 0.00000 -0.00211 -0.00211 -0.95982 D16 0.62414 0.00076 0.00000 0.00291 0.00291 0.62705 D17 -3.09952 -0.00011 0.00000 -0.00151 -0.00151 -3.10104 D18 -1.19381 0.00031 0.00000 0.00052 0.00052 -1.19328 D19 -2.87256 0.00042 0.00000 0.00206 0.00206 -2.87051 D20 -0.31304 -0.00046 0.00000 -0.00237 -0.00237 -0.31541 D21 1.59268 -0.00004 0.00000 -0.00033 -0.00033 1.59234 D22 0.95689 0.00061 0.00000 0.00284 0.00284 0.95973 D23 -1.15967 0.00032 0.00000 0.00128 0.00128 -1.15839 D24 3.10431 0.00018 0.00000 0.00019 0.00019 3.10449 D25 -1.15967 0.00032 0.00000 0.00128 0.00128 -1.15839 D26 3.00697 0.00003 0.00000 -0.00028 -0.00028 3.00668 D27 0.98775 -0.00011 0.00000 -0.00138 -0.00137 0.98638 D28 3.10431 0.00018 0.00000 0.00019 0.00019 3.10449 D29 0.98775 -0.00011 0.00000 -0.00138 -0.00137 0.98638 D30 -1.03146 -0.00025 0.00000 -0.00247 -0.00247 -1.03392 D31 -1.59205 0.00006 0.00000 -0.00027 -0.00027 -1.59232 D32 1.19438 -0.00028 0.00000 -0.00108 -0.00108 1.19330 D33 0.31386 0.00047 0.00000 0.00181 0.00181 0.31567 D34 3.10028 0.00014 0.00000 0.00100 0.00100 3.10128 D35 2.87301 -0.00046 0.00000 -0.00254 -0.00254 2.87046 D36 -0.62376 -0.00080 0.00000 -0.00336 -0.00335 -0.62711 D37 -1.19381 0.00031 0.00000 0.00052 0.00052 -1.19328 D38 0.62414 0.00076 0.00000 0.00291 0.00291 0.62705 D39 -3.09952 -0.00011 0.00000 -0.00151 -0.00151 -3.10104 D40 1.59268 -0.00004 0.00000 -0.00033 -0.00033 1.59234 D41 -2.87256 0.00042 0.00000 0.00206 0.00206 -2.87051 D42 -0.31304 -0.00046 0.00000 -0.00237 -0.00237 -0.31541 Item Value Threshold Converged? Maximum Force 0.002833 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.023159 0.001800 NO RMS Displacement 0.008988 0.001200 NO Predicted change in Energy=-1.291435D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.239106 0.982473 1.205361 2 1 0 0.221991 1.297486 2.124777 3 1 0 -1.302321 0.847584 1.277181 4 6 0 0.302721 1.409248 0.000018 5 1 0 1.311444 1.783277 -0.000009 6 6 0 -0.239037 0.982400 -1.205343 7 1 0 -1.302225 0.847431 -1.277288 8 1 0 0.222299 1.297210 -2.124698 9 6 0 0.239106 -0.982473 1.205361 10 1 0 -0.221991 -1.297486 2.124777 11 1 0 1.302321 -0.847584 1.277181 12 6 0 -0.302721 -1.409248 0.000018 13 1 0 -1.311444 -1.783277 -0.000009 14 6 0 0.239037 -0.982400 -1.205343 15 1 0 1.302225 -0.847431 -1.277288 16 1 0 -0.222299 -1.297210 -2.124698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075718 0.000000 3 H 1.074141 1.801210 0.000000 4 C 1.388728 2.129227 2.126681 0.000000 5 H 2.120945 2.436723 3.055896 1.075834 0.000000 6 C 2.410704 3.376615 2.704010 1.388740 2.120902 7 H 2.704072 3.754974 2.554469 2.126735 3.055899 8 H 3.376573 4.249475 3.754918 2.129188 2.436555 9 C 2.022301 2.458420 2.393797 2.679035 3.201905 10 H 2.458420 2.632678 2.546931 3.480852 4.044408 11 H 2.393797 2.546931 3.107693 2.779142 2.924504 12 C 2.679035 3.480852 2.779142 2.882790 3.577394 13 H 3.201905 4.044408 2.924504 3.577394 4.427172 14 C 3.146560 4.035823 3.447833 2.678979 3.201852 15 H 3.447869 4.164328 4.022692 2.779050 2.924407 16 H 4.035658 4.998788 4.164057 3.480658 4.044265 6 7 8 9 10 6 C 0.000000 7 H 1.074133 0.000000 8 H 1.075709 1.801271 0.000000 9 C 3.146560 3.447869 4.035658 0.000000 10 H 4.035823 4.164328 4.998788 1.075718 0.000000 11 H 3.447833 4.022692 4.164057 1.074141 1.801210 12 C 2.678979 2.779050 3.480658 1.388728 2.129227 13 H 3.201852 2.924407 4.044265 2.120945 2.436723 14 C 2.022126 2.393522 2.458072 2.410704 3.376615 15 H 2.393522 3.107365 2.546337 2.704072 3.754974 16 H 2.458072 2.546337 2.632240 3.376573 4.249475 11 12 13 14 15 11 H 0.000000 12 C 2.126681 0.000000 13 H 3.055896 1.075834 0.000000 14 C 2.704010 1.388740 2.120902 0.000000 15 H 2.554469 2.126735 3.055899 1.074133 0.000000 16 H 3.754918 2.129188 2.436555 1.075709 1.801271 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 -0.000025 1.011150 1.205353 2 1 0 0.522481 1.208206 2.124769 3 1 0 -1.064986 1.131479 1.277173 4 6 0 0.627348 1.297711 0.000011 5 1 0 1.695906 1.422627 -0.000017 6 6 0 0.000025 1.011063 -1.205351 7 1 0 -1.064929 1.131308 -1.277296 8 1 0 0.522716 1.207866 -2.124706 9 6 0 0.000025 -1.011150 1.205353 10 1 0 -0.522481 -1.208206 2.124769 11 1 0 1.064986 -1.131479 1.277173 12 6 0 -0.627348 -1.297711 0.000011 13 1 0 -1.695906 -1.422627 -0.000017 14 6 0 -0.000025 -1.011063 -1.205351 15 1 0 1.064929 -1.131308 -1.277296 16 1 0 -0.522716 -1.207866 -2.124706 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5961420 4.0260257 2.4701061 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 231.7434060079 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= 7.93D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Allyl Fragments\Exercises (b)-(d) v2\Frozen Coordinate Method\(d)Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000537 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -231.619317424 A.U. after 11 cycles NFock= 11 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 -0.000164313 -0.000068570 0.000457299 2 1 0.000044582 0.000019916 0.000228177 3 1 -0.000063560 -0.000116119 0.000010709 4 6 0.000352566 -0.000463519 0.000001181 5 1 0.000013903 0.000005223 0.000005385 6 6 -0.000151815 -0.000098358 -0.000452518 7 1 -0.000069335 -0.000094495 -0.000012831 8 1 0.000028562 0.000036868 -0.000237404 9 6 0.000164313 0.000068570 0.000457299 10 1 -0.000044582 -0.000019916 0.000228177 11 1 0.000063560 0.000116119 0.000010709 12 6 -0.000352566 0.000463519 0.000001181 13 1 -0.000013903 -0.000005223 0.000005385 14 6 0.000151815 0.000098358 -0.000452518 15 1 0.000069335 0.000094495 -0.000012831 16 1 -0.000028562 -0.000036868 -0.000237404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463519 RMS 0.000200234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000612840 RMS 0.000174890 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05343 0.00798 0.01321 0.01806 0.02233 Eigenvalues --- 0.02289 0.03399 0.04407 0.05958 0.06088 Eigenvalues --- 0.06128 0.06539 0.06979 0.07034 0.07212 Eigenvalues --- 0.07706 0.07983 0.07989 0.08396 0.08479 Eigenvalues --- 0.09233 0.10495 0.11483 0.14720 0.15093 Eigenvalues --- 0.15865 0.16946 0.22075 0.34807 0.34814 Eigenvalues --- 0.35188 0.35188 0.35188 0.35287 0.35317 Eigenvalues --- 0.35317 0.35318 0.35546 0.42499 0.45934 Eigenvalues --- 0.46605 0.48288 Eigenvectors required to have negative eigenvalues: R4 R9 A18 A6 A25 1 -0.61994 0.61578 0.11217 0.11217 -0.10825 A12 R6 R14 R12 R3 1 -0.10825 -0.09429 -0.09429 0.09402 0.09402 RFO step: Lambda0=5.465316671D-10 Lambda=-1.12520569D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00129404 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000083 ClnCor: largest displacement from symmetrization is 6.24D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03281 0.00022 0.00000 0.00053 0.00053 2.03335 R2 2.02983 0.00008 0.00000 0.00018 0.00018 2.03001 R3 2.62432 0.00060 0.00000 0.00112 0.00112 2.62543 R4 3.82159 -0.00039 0.00000 -0.00109 -0.00109 3.82050 R5 2.03303 0.00001 0.00000 0.00003 0.00003 2.03306 R6 2.62434 0.00061 0.00000 0.00108 0.00108 2.62541 R7 2.02982 0.00008 0.00000 0.00018 0.00018 2.03000 R8 2.03280 0.00023 0.00000 0.00055 0.00055 2.03334 R9 3.82126 -0.00037 0.00000 -0.00063 -0.00063 3.82063 R10 2.03281 0.00022 0.00000 0.00053 0.00053 2.03335 R11 2.02983 0.00008 0.00000 0.00018 0.00018 2.03001 R12 2.62432 0.00060 0.00000 0.00112 0.00112 2.62543 R13 2.03303 0.00001 0.00000 0.00003 0.00003 2.03306 R14 2.62434 0.00061 0.00000 0.00108 0.00108 2.62541 R15 2.02982 0.00008 0.00000 0.00018 0.00018 2.03000 R16 2.03280 0.00023 0.00000 0.00055 0.00055 2.03334 A1 1.98658 -0.00003 0.00000 0.00006 0.00006 1.98664 A2 2.07670 0.00014 0.00000 0.00069 0.00069 2.07740 A3 1.75501 -0.00003 0.00000 -0.00002 -0.00002 1.75499 A4 2.07467 -0.00004 0.00000 0.00032 0.00032 2.07498 A5 1.68308 0.00003 0.00000 -0.00038 -0.00038 1.68270 A6 1.77863 -0.00013 0.00000 -0.00147 -0.00147 1.77716 A7 2.06313 -0.00010 0.00000 -0.00047 -0.00047 2.06266 A8 2.10212 0.00024 0.00000 0.00171 0.00171 2.10383 A9 2.06305 -0.00009 0.00000 -0.00041 -0.00041 2.06264 A10 2.07475 -0.00005 0.00000 0.00023 0.00023 2.07498 A11 2.07663 0.00014 0.00000 0.00078 0.00078 2.07742 A12 1.77871 -0.00013 0.00000 -0.00161 -0.00161 1.77710 A13 1.98671 -0.00004 0.00000 -0.00004 -0.00004 1.98667 A14 1.68295 0.00005 0.00000 -0.00025 -0.00025 1.68270 A15 1.75480 -0.00002 0.00000 0.00015 0.00015 1.75495 A16 1.75501 -0.00003 0.00000 -0.00002 -0.00002 1.75499 A17 1.68308 0.00003 0.00000 -0.00038 -0.00038 1.68270 A18 1.77863 -0.00013 0.00000 -0.00147 -0.00147 1.77716 A19 1.98658 -0.00003 0.00000 0.00006 0.00006 1.98664 A20 2.07670 0.00014 0.00000 0.00069 0.00069 2.07740 A21 2.07467 -0.00004 0.00000 0.00032 0.00032 2.07498 A22 2.06313 -0.00010 0.00000 -0.00047 -0.00047 2.06266 A23 2.10212 0.00024 0.00000 0.00171 0.00171 2.10383 A24 2.06305 -0.00009 0.00000 -0.00041 -0.00041 2.06264 A25 1.77871 -0.00013 0.00000 -0.00161 -0.00161 1.77710 A26 1.68295 0.00005 0.00000 -0.00025 -0.00025 1.68270 A27 1.75480 -0.00002 0.00000 0.00015 0.00015 1.75495 A28 2.07475 -0.00005 0.00000 0.00023 0.00023 2.07498 A29 2.07663 0.00014 0.00000 0.00078 0.00078 2.07742 A30 1.98671 -0.00004 0.00000 -0.00004 -0.00004 1.98667 D1 0.31567 -0.00007 0.00000 -0.00102 -0.00102 0.31465 D2 3.10128 0.00008 0.00000 0.00150 0.00150 3.10278 D3 2.87046 0.00005 0.00000 0.00095 0.00095 2.87142 D4 -0.62711 0.00020 0.00000 0.00347 0.00347 -0.62364 D5 -1.59232 0.00000 0.00000 -0.00031 -0.00031 -1.59262 D6 1.19330 0.00014 0.00000 0.00221 0.00221 1.19551 D7 1.03358 -0.00003 0.00000 0.00032 0.00032 1.03390 D8 -0.98667 -0.00001 0.00000 0.00037 0.00037 -0.98630 D9 -3.10472 0.00006 0.00000 0.00053 0.00053 -3.10418 D10 -0.98667 -0.00001 0.00000 0.00037 0.00037 -0.98630 D11 -3.00692 0.00002 0.00000 0.00041 0.00041 -3.00651 D12 1.15822 0.00009 0.00000 0.00058 0.00058 1.15880 D13 -3.10472 0.00006 0.00000 0.00053 0.00053 -3.10418 D14 1.15822 0.00009 0.00000 0.00058 0.00058 1.15880 D15 -0.95982 0.00016 0.00000 0.00075 0.00075 -0.95908 D16 0.62705 -0.00018 0.00000 -0.00349 -0.00349 0.62356 D17 -3.10104 -0.00009 0.00000 -0.00171 -0.00171 -3.10275 D18 -1.19328 -0.00014 0.00000 -0.00226 -0.00227 -1.19555 D19 -2.87051 -0.00004 0.00000 -0.00099 -0.00099 -2.87149 D20 -0.31541 0.00005 0.00000 0.00079 0.00079 -0.31462 D21 1.59234 0.00000 0.00000 0.00024 0.00024 1.59258 D22 0.95973 -0.00016 0.00000 -0.00052 -0.00052 0.95921 D23 -1.15839 -0.00009 0.00000 -0.00026 -0.00026 -1.15865 D24 3.10449 -0.00006 0.00000 -0.00019 -0.00019 3.10430 D25 -1.15839 -0.00009 0.00000 -0.00026 -0.00026 -1.15865 D26 3.00668 -0.00002 0.00000 -0.00001 -0.00001 3.00667 D27 0.98638 0.00001 0.00000 0.00006 0.00006 0.98644 D28 3.10449 -0.00006 0.00000 -0.00019 -0.00019 3.10430 D29 0.98638 0.00001 0.00000 0.00006 0.00006 0.98644 D30 -1.03392 0.00004 0.00000 0.00014 0.00014 -1.03379 D31 -1.59232 0.00000 0.00000 -0.00031 -0.00031 -1.59262 D32 1.19330 0.00014 0.00000 0.00221 0.00221 1.19551 D33 0.31567 -0.00007 0.00000 -0.00102 -0.00102 0.31465 D34 3.10128 0.00008 0.00000 0.00150 0.00150 3.10278 D35 2.87046 0.00005 0.00000 0.00095 0.00095 2.87142 D36 -0.62711 0.00020 0.00000 0.00347 0.00347 -0.62364 D37 -1.19328 -0.00014 0.00000 -0.00226 -0.00227 -1.19555 D38 0.62705 -0.00018 0.00000 -0.00349 -0.00349 0.62356 D39 -3.10104 -0.00009 0.00000 -0.00171 -0.00171 -3.10275 D40 1.59234 0.00000 0.00000 0.00024 0.00024 1.59258 D41 -2.87051 -0.00004 0.00000 -0.00099 -0.00099 -2.87149 D42 -0.31541 0.00005 0.00000 0.00079 0.00079 -0.31462 Item Value Threshold Converged? Maximum Force 0.000613 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.004251 0.001800 NO RMS Displacement 0.001294 0.001200 NO Predicted change in Energy=-5.629395D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.239295 0.982129 1.206448 2 1 0 0.221990 1.297358 2.126025 3 1 0 -1.302502 0.846546 1.278495 4 6 0 0.302874 1.407226 -0.000015 5 1 0 1.311698 1.781028 -0.000058 6 6 0 -0.239366 0.982147 -1.206441 7 1 0 -1.302564 0.846497 -1.278400 8 1 0 0.221864 1.297351 -2.126054 9 6 0 0.239295 -0.982129 1.206448 10 1 0 -0.221990 -1.297358 2.126025 11 1 0 1.302502 -0.846546 1.278495 12 6 0 -0.302874 -1.407226 -0.000015 13 1 0 -1.311698 -1.781028 -0.000058 14 6 0 0.239366 -0.982147 -1.206441 15 1 0 1.302564 -0.846497 -1.278400 16 1 0 -0.221864 -1.297351 -2.126054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 H 1.074235 1.801558 0.000000 4 C 1.389319 2.130413 2.127483 0.000000 5 H 2.121196 2.437545 3.056467 1.075850 0.000000 6 C 2.412888 3.378984 2.706207 1.389309 2.121171 7 H 2.706179 3.757346 2.556895 2.127467 3.056448 8 H 3.378994 4.252079 3.757376 2.130417 2.437528 9 C 2.021722 2.458044 2.392986 2.677427 3.200115 10 H 2.458044 2.632426 2.546004 3.479986 4.043375 11 H 2.392986 2.546004 3.106864 2.777290 2.922144 12 C 2.677427 3.479986 2.777290 2.878902 3.573766 13 H 3.200115 4.043375 2.922144 3.573766 4.423849 14 C 3.147940 4.037545 3.449114 2.677425 3.200061 15 H 3.449010 4.165796 4.023739 2.777214 2.922007 16 H 4.037561 5.000969 4.165937 3.479961 4.043276 6 7 8 9 10 6 C 0.000000 7 H 1.074230 0.000000 8 H 1.075999 1.801573 0.000000 9 C 3.147940 3.449010 4.037561 0.000000 10 H 4.037545 4.165796 5.000969 1.076000 0.000000 11 H 3.449114 4.023739 4.165937 1.074235 1.801558 12 C 2.677425 2.777214 3.479961 1.389319 2.130413 13 H 3.200061 2.922007 4.043276 2.121196 2.437545 14 C 2.021791 2.393045 2.458070 2.412888 3.378984 15 H 2.393045 3.106915 2.546078 2.706179 3.757346 16 H 2.458070 2.546078 2.632369 3.378994 4.252079 11 12 13 14 15 11 H 0.000000 12 C 2.127483 0.000000 13 H 3.056467 1.075850 0.000000 14 C 2.706207 1.389309 2.121171 0.000000 15 H 2.556895 2.127467 3.056448 1.074230 0.000000 16 H 3.757376 2.130417 2.437528 1.075999 1.801573 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 0.000032 1.010861 1.206449 2 1 0 0.522835 1.207916 2.126027 3 1 0 -1.065047 1.130852 1.278497 4 6 0 0.627431 1.295511 -0.000013 5 1 0 1.696073 1.419841 -0.000056 6 6 0 -0.000032 1.010895 -1.206439 7 1 0 -1.065119 1.130819 -1.278398 8 1 0 0.522710 1.207939 -2.126052 9 6 0 -0.000032 -1.010861 1.206449 10 1 0 -0.522835 -1.207916 2.126027 11 1 0 1.065047 -1.130852 1.278497 12 6 0 -0.627431 -1.295511 -0.000013 13 1 0 -1.696073 -1.419841 -0.000056 14 6 0 0.000032 -1.010895 -1.206439 15 1 0 1.065119 -1.130819 -1.278398 16 1 0 -0.522710 -1.207939 -2.126052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5889120 4.0316705 2.4704262 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 231.7200590025 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Allyl Fragments\Exercises (b)-(d) v2\Frozen Coordinate Method\(d)Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000171 Ang= 0.02 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) = -231.619321978 A.U. after 10 cycles NFock= 10 Conv=0.41D-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 0.000039629 -0.000131201 -0.000144001 2 1 0.000005493 0.000015122 -0.000035398 3 1 0.000002401 0.000015447 -0.000010778 4 6 -0.000048719 0.000075879 -0.000009918 5 1 0.000007816 -0.000005841 0.000002030 6 6 0.000046103 -0.000115720 0.000154968 7 1 0.000000461 0.000012401 0.000007496 8 1 0.000004587 0.000016046 0.000035602 9 6 -0.000039629 0.000131201 -0.000144001 10 1 -0.000005493 -0.000015122 -0.000035398 11 1 -0.000002401 -0.000015447 -0.000010778 12 6 0.000048719 -0.000075879 -0.000009918 13 1 -0.000007816 0.000005841 0.000002030 14 6 -0.000046103 0.000115720 0.000154968 15 1 -0.000000461 -0.000012401 0.000007496 16 1 -0.000004587 -0.000016046 0.000035602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154968 RMS 0.000061580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170171 RMS 0.000043250 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05345 0.00788 0.01153 0.02221 0.02232 Eigenvalues --- 0.02287 0.03397 0.04412 0.05960 0.06077 Eigenvalues --- 0.06128 0.06133 0.06986 0.07021 0.07312 Eigenvalues --- 0.07713 0.07978 0.07982 0.08402 0.08470 Eigenvalues --- 0.09225 0.10208 0.11472 0.14736 0.15107 Eigenvalues --- 0.16598 0.16948 0.22074 0.34807 0.34813 Eigenvalues --- 0.35188 0.35188 0.35188 0.35301 0.35317 Eigenvalues --- 0.35317 0.35318 0.35611 0.42486 0.45935 Eigenvalues --- 0.46605 0.50144 Eigenvectors required to have negative eigenvalues: R9 R4 A18 A6 A25 1 0.61907 -0.61689 0.11071 0.11071 -0.10974 A12 R6 R14 R12 R3 1 -0.10974 -0.09475 -0.09475 0.09358 0.09358 RFO step: Lambda0=1.807949093D-09 Lambda=-9.05707626D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036295 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 3.51D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00002 0.00000 -0.00002 -0.00002 2.03333 R2 2.03001 -0.00001 0.00000 0.00002 0.00002 2.03003 R3 2.62543 -0.00016 0.00000 -0.00014 -0.00014 2.62529 R4 3.82050 -0.00007 0.00000 -0.00203 -0.00203 3.81847 R5 2.03306 0.00001 0.00000 0.00002 0.00002 2.03308 R6 2.62541 -0.00017 0.00000 -0.00012 -0.00012 2.62529 R7 2.03000 0.00000 0.00000 0.00003 0.00003 2.03003 R8 2.03334 -0.00002 0.00000 -0.00002 -0.00002 2.03333 R9 3.82063 -0.00006 0.00000 -0.00227 -0.00227 3.81836 R10 2.03335 -0.00002 0.00000 -0.00002 -0.00002 2.03333 R11 2.03001 -0.00001 0.00000 0.00002 0.00002 2.03003 R12 2.62543 -0.00016 0.00000 -0.00014 -0.00014 2.62529 R13 2.03306 0.00001 0.00000 0.00002 0.00002 2.03308 R14 2.62541 -0.00017 0.00000 -0.00012 -0.00012 2.62529 R15 2.03000 0.00000 0.00000 0.00003 0.00003 2.03003 R16 2.03334 -0.00002 0.00000 -0.00002 -0.00002 2.03333 A1 1.98664 0.00001 0.00000 -0.00009 -0.00009 1.98655 A2 2.07740 -0.00004 0.00000 -0.00030 -0.00030 2.07710 A3 1.75499 0.00001 0.00000 0.00018 0.00018 1.75517 A4 2.07498 0.00002 0.00000 -0.00015 -0.00015 2.07483 A5 1.68270 -0.00001 0.00000 0.00036 0.00036 1.68306 A6 1.77716 0.00003 0.00000 0.00042 0.00042 1.77757 A7 2.06266 0.00003 0.00000 0.00016 0.00016 2.06283 A8 2.10383 -0.00007 0.00000 -0.00062 -0.00062 2.10321 A9 2.06264 0.00003 0.00000 0.00018 0.00018 2.06282 A10 2.07498 0.00002 0.00000 -0.00015 -0.00015 2.07483 A11 2.07742 -0.00004 0.00000 -0.00031 -0.00031 2.07710 A12 1.77710 0.00003 0.00000 0.00048 0.00048 1.77758 A13 1.98667 0.00001 0.00000 -0.00011 -0.00011 1.98656 A14 1.68270 -0.00001 0.00000 0.00037 0.00037 1.68306 A15 1.75495 0.00001 0.00000 0.00018 0.00018 1.75512 A16 1.75499 0.00001 0.00000 0.00018 0.00018 1.75517 A17 1.68270 -0.00001 0.00000 0.00036 0.00036 1.68306 A18 1.77716 0.00003 0.00000 0.00042 0.00042 1.77757 A19 1.98664 0.00001 0.00000 -0.00009 -0.00009 1.98655 A20 2.07740 -0.00004 0.00000 -0.00030 -0.00030 2.07710 A21 2.07498 0.00002 0.00000 -0.00015 -0.00015 2.07483 A22 2.06266 0.00003 0.00000 0.00016 0.00016 2.06283 A23 2.10383 -0.00007 0.00000 -0.00062 -0.00062 2.10321 A24 2.06264 0.00003 0.00000 0.00018 0.00018 2.06282 A25 1.77710 0.00003 0.00000 0.00048 0.00048 1.77758 A26 1.68270 -0.00001 0.00000 0.00037 0.00037 1.68306 A27 1.75495 0.00001 0.00000 0.00018 0.00018 1.75512 A28 2.07498 0.00002 0.00000 -0.00015 -0.00015 2.07483 A29 2.07742 -0.00004 0.00000 -0.00031 -0.00031 2.07710 A30 1.98667 0.00001 0.00000 -0.00011 -0.00011 1.98656 D1 0.31465 0.00002 0.00000 0.00060 0.00060 0.31525 D2 3.10278 -0.00001 0.00000 -0.00022 -0.00022 3.10256 D3 2.87142 -0.00001 0.00000 -0.00041 -0.00041 2.87101 D4 -0.62364 -0.00003 0.00000 -0.00123 -0.00123 -0.62488 D5 -1.59262 0.00000 0.00000 0.00023 0.00023 -1.59239 D6 1.19551 -0.00002 0.00000 -0.00059 -0.00059 1.19491 D7 1.03390 0.00002 0.00000 -0.00015 -0.00015 1.03375 D8 -0.98630 0.00000 0.00000 -0.00018 -0.00018 -0.98649 D9 -3.10418 -0.00002 0.00000 -0.00025 -0.00025 -3.10443 D10 -0.98630 0.00000 0.00000 -0.00018 -0.00018 -0.98649 D11 -3.00651 -0.00001 0.00000 -0.00022 -0.00022 -3.00673 D12 1.15880 -0.00003 0.00000 -0.00029 -0.00029 1.15851 D13 -3.10418 -0.00002 0.00000 -0.00025 -0.00025 -3.10443 D14 1.15880 -0.00003 0.00000 -0.00029 -0.00029 1.15851 D15 -0.95908 -0.00005 0.00000 -0.00035 -0.00035 -0.95943 D16 0.62356 0.00003 0.00000 0.00129 0.00129 0.62485 D17 -3.10275 0.00001 0.00000 0.00020 0.00020 -3.10255 D18 -1.19555 0.00002 0.00000 0.00060 0.00060 -1.19495 D19 -2.87149 0.00001 0.00000 0.00046 0.00046 -2.87103 D20 -0.31462 -0.00002 0.00000 -0.00063 -0.00063 -0.31524 D21 1.59258 0.00000 0.00000 -0.00022 -0.00022 1.59236 D22 0.95921 0.00005 0.00000 0.00028 0.00028 0.95949 D23 -1.15865 0.00003 0.00000 0.00019 0.00019 -1.15846 D24 3.10430 0.00002 0.00000 0.00018 0.00018 3.10448 D25 -1.15865 0.00003 0.00000 0.00019 0.00019 -1.15846 D26 3.00667 0.00001 0.00000 0.00011 0.00011 3.00678 D27 0.98644 0.00000 0.00000 0.00009 0.00009 0.98654 D28 3.10430 0.00002 0.00000 0.00018 0.00018 3.10448 D29 0.98644 0.00000 0.00000 0.00009 0.00009 0.98654 D30 -1.03379 -0.00002 0.00000 0.00007 0.00007 -1.03371 D31 -1.59262 0.00000 0.00000 0.00023 0.00023 -1.59239 D32 1.19551 -0.00002 0.00000 -0.00059 -0.00059 1.19491 D33 0.31465 0.00002 0.00000 0.00060 0.00060 0.31525 D34 3.10278 -0.00001 0.00000 -0.00022 -0.00022 3.10256 D35 2.87142 -0.00001 0.00000 -0.00041 -0.00041 2.87101 D36 -0.62364 -0.00003 0.00000 -0.00123 -0.00123 -0.62488 D37 -1.19555 0.00002 0.00000 0.00060 0.00060 -1.19495 D38 0.62356 0.00003 0.00000 0.00129 0.00129 0.62485 D39 -3.10275 0.00001 0.00000 0.00020 0.00020 -3.10255 D40 1.59258 0.00000 0.00000 -0.00022 -0.00022 1.59236 D41 -2.87149 0.00001 0.00000 0.00046 0.00046 -2.87103 D42 -0.31462 -0.00002 0.00000 -0.00063 -0.00063 -0.31524 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001093 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-4.519344D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0002 ! ! R4 R(1,9) 2.0217 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = -0.0002 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0218 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = -0.0002 ! ! R13 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = -0.0002 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8259 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.026 -DE/DX = 0.0 ! ! A3 A(2,1,9) 100.5534 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8877 -DE/DX = 0.0 ! ! A5 A(3,1,9) 96.4115 -DE/DX = 0.0 ! ! A6 A(4,1,9) 101.8236 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.182 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5405 -DE/DX = -0.0001 ! ! A9 A(5,4,6) 118.1805 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.8875 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.0273 -DE/DX = 0.0 ! ! A12 A(4,6,14) 101.8206 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8279 -DE/DX = 0.0 ! ! A14 A(7,6,14) 96.4115 -DE/DX = 0.0 ! ! A15 A(8,6,14) 100.551 -DE/DX = 0.0 ! ! A16 A(1,9,10) 100.5534 -DE/DX = 0.0 ! ! A17 A(1,9,11) 96.4115 -DE/DX = 0.0 ! ! A18 A(1,9,12) 101.8236 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8259 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.026 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8877 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.182 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5405 -DE/DX = -0.0001 ! ! A24 A(13,12,14) 118.1805 -DE/DX = 0.0 ! ! A25 A(6,14,12) 101.8206 -DE/DX = 0.0 ! ! A26 A(6,14,15) 96.4115 -DE/DX = 0.0 ! ! A27 A(6,14,16) 100.551 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.8875 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.0273 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8279 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 18.0283 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.7761 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 164.5201 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -35.732 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -91.2504 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 68.4974 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 59.2381 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.5111 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -177.8565 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.5111 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -172.2602 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 66.3944 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -177.8565 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 66.3944 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.9511 -DE/DX = -0.0001 ! ! D16 D(1,4,6,7) 35.7275 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -177.7743 -DE/DX = 0.0 ! ! D18 D(1,4,6,14) -68.5 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -164.5243 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -18.0262 -DE/DX = 0.0 ! ! D21 D(5,4,6,14) 91.2481 -DE/DX = 0.0 ! ! D22 D(4,6,14,12) 54.9586 -DE/DX = 0.0001 ! ! D23 D(4,6,14,15) -66.3858 -DE/DX = 0.0 ! ! D24 D(4,6,14,16) 177.8635 -DE/DX = 0.0 ! ! D25 D(7,6,14,12) -66.3858 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 172.2697 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.5191 -DE/DX = 0.0 ! ! D28 D(8,6,14,12) 177.8635 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.5191 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -59.2316 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) -91.2504 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) 68.4974 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 18.0283 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 177.7761 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 164.5201 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -35.732 -DE/DX = 0.0 ! ! D37 D(9,12,14,6) -68.5 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 35.7275 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -177.7743 -DE/DX = 0.0 ! ! D40 D(13,12,14,6) 91.2481 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -164.5243 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -18.0262 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.239295 0.982129 1.206448 2 1 0 0.221990 1.297358 2.126025 3 1 0 -1.302502 0.846546 1.278495 4 6 0 0.302874 1.407226 -0.000015 5 1 0 1.311698 1.781028 -0.000058 6 6 0 -0.239366 0.982147 -1.206441 7 1 0 -1.302564 0.846497 -1.278400 8 1 0 0.221864 1.297351 -2.126054 9 6 0 0.239295 -0.982129 1.206448 10 1 0 -0.221990 -1.297358 2.126025 11 1 0 1.302502 -0.846546 1.278495 12 6 0 -0.302874 -1.407226 -0.000015 13 1 0 -1.311698 -1.781028 -0.000058 14 6 0 0.239366 -0.982147 -1.206441 15 1 0 1.302564 -0.846497 -1.278400 16 1 0 -0.221864 -1.297351 -2.126054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 H 1.074235 1.801558 0.000000 4 C 1.389319 2.130413 2.127483 0.000000 5 H 2.121196 2.437545 3.056467 1.075850 0.000000 6 C 2.412888 3.378984 2.706207 1.389309 2.121171 7 H 2.706179 3.757346 2.556895 2.127467 3.056448 8 H 3.378994 4.252079 3.757376 2.130417 2.437528 9 C 2.021722 2.458044 2.392986 2.677427 3.200115 10 H 2.458044 2.632426 2.546004 3.479986 4.043375 11 H 2.392986 2.546004 3.106864 2.777290 2.922144 12 C 2.677427 3.479986 2.777290 2.878902 3.573766 13 H 3.200115 4.043375 2.922144 3.573766 4.423849 14 C 3.147940 4.037545 3.449114 2.677425 3.200061 15 H 3.449010 4.165796 4.023739 2.777214 2.922007 16 H 4.037561 5.000969 4.165937 3.479961 4.043276 6 7 8 9 10 6 C 0.000000 7 H 1.074230 0.000000 8 H 1.075999 1.801573 0.000000 9 C 3.147940 3.449010 4.037561 0.000000 10 H 4.037545 4.165796 5.000969 1.076000 0.000000 11 H 3.449114 4.023739 4.165937 1.074235 1.801558 12 C 2.677425 2.777214 3.479961 1.389319 2.130413 13 H 3.200061 2.922007 4.043276 2.121196 2.437545 14 C 2.021791 2.393045 2.458070 2.412888 3.378984 15 H 2.393045 3.106915 2.546078 2.706179 3.757346 16 H 2.458070 2.546078 2.632369 3.378994 4.252079 11 12 13 14 15 11 H 0.000000 12 C 2.127483 0.000000 13 H 3.056467 1.075850 0.000000 14 C 2.706207 1.389309 2.121171 0.000000 15 H 2.556895 2.127467 3.056448 1.074230 0.000000 16 H 3.757376 2.130417 2.437528 1.075999 1.801573 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 0.000032 1.010861 1.206449 2 1 0 0.522835 1.207916 2.126027 3 1 0 -1.065047 1.130852 1.278497 4 6 0 0.627431 1.295511 -0.000013 5 1 0 1.696073 1.419841 -0.000056 6 6 0 -0.000032 1.010895 -1.206439 7 1 0 -1.065119 1.130819 -1.278398 8 1 0 0.522710 1.207939 -2.126052 9 6 0 -0.000032 -1.010861 1.206449 10 1 0 -0.522835 -1.207916 2.126027 11 1 0 1.065047 -1.130852 1.278497 12 6 0 -0.627431 -1.295511 -0.000013 13 1 0 -1.696073 -1.419841 -0.000056 14 6 0 0.000032 -1.010895 -1.206439 15 1 0 1.065119 -1.130819 -1.278398 16 1 0 -0.522710 -1.207939 -2.126052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5889120 4.0316705 2.4704262 ********************************************************************** 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 -- -11.17065 -11.17002 -11.16994 -11.16973 -11.15038 Alpha occ. eigenvalues -- -11.15037 -1.10038 -1.03222 -0.95511 -0.87207 Alpha occ. eigenvalues -- -0.76456 -0.74763 -0.65464 -0.63086 -0.60681 Alpha occ. eigenvalues -- -0.57228 -0.52891 -0.50785 -0.50739 -0.50311 Alpha occ. eigenvalues -- -0.47899 -0.33680 -0.28117 Alpha virt. eigenvalues -- 0.14435 0.20634 0.28003 0.28797 0.30969 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34092 0.37752 0.38021 Alpha virt. eigenvalues -- 0.38456 0.38819 0.41864 0.53040 0.53977 Alpha virt. eigenvalues -- 0.57317 0.57370 0.87998 0.88821 0.89369 Alpha virt. eigenvalues -- 0.93610 0.97938 0.98269 1.06956 1.07131 Alpha virt. eigenvalues -- 1.07477 1.09152 1.12150 1.14666 1.20017 Alpha virt. eigenvalues -- 1.26107 1.28952 1.29583 1.31540 1.33186 Alpha virt. eigenvalues -- 1.34297 1.38372 1.40631 1.41950 1.43376 Alpha virt. eigenvalues -- 1.45983 1.48862 1.61268 1.62787 1.67631 Alpha virt. eigenvalues -- 1.77700 1.95746 2.00051 2.28230 2.30750 Alpha virt. eigenvalues -- 2.75320 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372442 0.387646 0.397065 0.438519 -0.042371 -0.112634 2 H 0.387646 0.471727 -0.024079 -0.044471 -0.002374 0.003376 3 H 0.397065 -0.024079 0.474347 -0.049726 0.002273 0.000560 4 C 0.438519 -0.044471 -0.049726 5.303418 0.407662 0.438552 5 H -0.042371 -0.002374 0.002273 0.407662 0.468725 -0.042375 6 C -0.112634 0.003376 0.000560 0.438552 -0.042375 5.372440 7 H 0.000560 -0.000041 0.001851 -0.049728 0.002273 0.397068 8 H 0.003376 -0.000062 -0.000041 -0.044471 -0.002374 0.387647 9 C 0.093347 -0.010515 -0.020928 -0.055667 0.000217 -0.018422 10 H -0.010515 -0.000289 -0.000561 0.001079 -0.000016 0.000186 11 H -0.020928 -0.000561 0.000956 -0.006364 0.000397 0.000459 12 C -0.055667 0.001079 -0.006364 -0.052649 0.000011 -0.055663 13 H 0.000217 -0.000016 0.000397 0.000011 0.000004 0.000217 14 C -0.018422 0.000186 0.000459 -0.055663 0.000217 0.093299 15 H 0.000459 -0.000011 -0.000005 -0.006366 0.000397 -0.020922 16 H 0.000186 0.000000 -0.000011 0.001079 -0.000016 -0.010512 7 8 9 10 11 12 1 C 0.000560 0.003376 0.093347 -0.010515 -0.020928 -0.055667 2 H -0.000041 -0.000062 -0.010515 -0.000289 -0.000561 0.001079 3 H 0.001851 -0.000041 -0.020928 -0.000561 0.000956 -0.006364 4 C -0.049728 -0.044471 -0.055667 0.001079 -0.006364 -0.052649 5 H 0.002273 -0.002374 0.000217 -0.000016 0.000397 0.000011 6 C 0.397068 0.387647 -0.018422 0.000186 0.000459 -0.055663 7 H 0.474341 -0.024077 0.000459 -0.000011 -0.000005 -0.006366 8 H -0.024077 0.471719 0.000186 0.000000 -0.000011 0.001079 9 C 0.000459 0.000186 5.372442 0.387646 0.397065 0.438519 10 H -0.000011 0.000000 0.387646 0.471727 -0.024079 -0.044471 11 H -0.000005 -0.000011 0.397065 -0.024079 0.474347 -0.049726 12 C -0.006366 0.001079 0.438519 -0.044471 -0.049726 5.303418 13 H 0.000397 -0.000016 -0.042371 -0.002374 0.002273 0.407662 14 C -0.020922 -0.010512 -0.112634 0.003376 0.000560 0.438552 15 H 0.000956 -0.000561 0.000560 -0.000041 0.001851 -0.049728 16 H -0.000561 -0.000289 0.003376 -0.000062 -0.000041 -0.044471 13 14 15 16 1 C 0.000217 -0.018422 0.000459 0.000186 2 H -0.000016 0.000186 -0.000011 0.000000 3 H 0.000397 0.000459 -0.000005 -0.000011 4 C 0.000011 -0.055663 -0.006366 0.001079 5 H 0.000004 0.000217 0.000397 -0.000016 6 C 0.000217 0.093299 -0.020922 -0.010512 7 H 0.000397 -0.020922 0.000956 -0.000561 8 H -0.000016 -0.010512 -0.000561 -0.000289 9 C -0.042371 -0.112634 0.000560 0.003376 10 H -0.002374 0.003376 -0.000041 -0.000062 11 H 0.002273 0.000560 0.001851 -0.000041 12 C 0.407662 0.438552 -0.049728 -0.044471 13 H 0.468725 -0.042375 0.002273 -0.002374 14 C -0.042375 5.372440 0.397068 0.387647 15 H 0.002273 0.397068 0.474341 -0.024077 16 H -0.002374 0.387647 -0.024077 0.471719 Mulliken charges: 1 1 C -0.433282 2 H 0.218404 3 H 0.223806 4 C -0.225216 5 H 0.207349 6 C -0.433276 7 H 0.223807 8 H 0.218407 9 C -0.433282 10 H 0.218404 11 H 0.223806 12 C -0.225216 13 H 0.207349 14 C -0.433276 15 H 0.223807 16 H 0.218407 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008928 4 C -0.017866 6 C 0.008938 9 C 0.008928 12 C -0.017866 14 C 0.008938 Electronic spatial extent (au): = 570.0927 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3650 YY= -44.8867 ZZ= -35.6363 XY= -0.0791 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5976 YY= -5.9240 ZZ= 3.3264 XY= -0.0791 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0009 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.7151 YYYY= -393.6142 ZZZZ= -308.2959 XXXY= -29.5251 XXXZ= 0.0000 YYYX= -34.8326 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.0063 XXZZ= -69.6132 YYZZ= -110.7507 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.9772 N-N= 2.317200590025D+02 E-N=-1.001779195806D+03 KE= 2.312242119146D+02 Symmetry A KE= 1.160231267871D+02 Symmetry B KE= 1.152010851275D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RHF|3-21G|C6H10|KFL13|08-Dec-2015|0 ||# opt=(ts,modredundant) freq hf/3-21g geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-0.2392953722,0.9821290035,1.2 064475619|H,0.2219901895,1.2973575191,2.1260248678|H,-1.3025017265,0.8 465463344,1.2784954396|C,0.3028739408,1.4072264392,-0.0000153364|H,1.3 116979844,1.7810276187,-0.0000576824|C,-0.2393655156,0.9821474026,-1.2 064408993|H,-1.3025640572,0.8464968868,-1.2783999524|H,0.2218636699,1. 2973506148,-2.126053999|C,0.2392953722,-0.9821290035,1.2064475619|H,-0 .2219901895,-1.2973575191,2.1260248678|H,1.3025017265,-0.8465463344,1. 2784954396|C,-0.3028739408,-1.4072264392,-0.0000153364|H,-1.3116979844 ,-1.7810276187,-0.0000576824|C,0.2393655156,-0.9821474026,-1.206440899 3|H,1.3025640572,-0.8464968868,-1.2783999524|H,-0.2218636699,-1.297350 6148,-2.126053999||Version=EM64W-G09RevD.01|State=1-A|HF=-231.619322|R MSD=4.057e-009|RMSF=6.158e-005|Dipole=0.,0.,-0.00004|Quadrupole=1.6031 873,-4.0762743,2.4730871,1.4051582,0.,0.|PG=C02 [X(C6H10)]||@ ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 14:28:03 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=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=2,75=-5,116=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Allyl Fragments\Exercises (b)-(d) v2\Frozen Coordinate Method\(d)Opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2392953722,0.9821290035,1.2064475619 H,0,0.2219901895,1.2973575191,2.1260248678 H,0,-1.3025017265,0.8465463344,1.2784954396 C,0,0.3028739408,1.4072264392,-0.0000153364 H,0,1.3116979844,1.7810276187,-0.0000576824 C,0,-0.2393655156,0.9821474026,-1.2064408993 H,0,-1.3025640572,0.8464968868,-1.2783999524 H,0,0.2218636699,1.2973506148,-2.126053999 C,0,0.2392953722,-0.9821290035,1.2064475619 H,0,-0.2219901895,-1.2973575191,2.1260248678 H,0,1.3025017265,-0.8465463344,1.2784954396 C,0,-0.3028739408,-1.4072264392,-0.0000153364 H,0,-1.3116979844,-1.7810276187,-0.0000576824 C,0,0.2393655156,-0.9821474026,-1.2064408993 H,0,1.3025640572,-0.8464968868,-1.2783999524 H,0,-0.2218636699,-1.2973506148,-2.126053999 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0217 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3893 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(6,14) 2.0218 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8259 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.026 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 100.5534 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8877 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 96.4115 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 101.8236 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.182 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.5405 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1805 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.8875 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 119.0273 calculate D2E/DX2 analytically ! ! A12 A(4,6,14) 101.8206 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8279 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 96.4115 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 100.551 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 100.5534 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 96.4115 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 101.8236 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8259 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.026 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.8877 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.182 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.5405 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1805 calculate D2E/DX2 analytically ! ! A25 A(6,14,12) 101.8206 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 96.4115 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 100.551 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.8875 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 119.0273 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8279 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 18.0283 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 177.7761 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 164.5201 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -35.732 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) -91.2504 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) 68.4974 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 59.2381 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -56.5111 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -177.8565 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) -56.5111 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -172.2602 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) 66.3944 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) -177.8565 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) 66.3944 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) -54.9511 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 35.7275 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -177.7743 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,14) -68.5 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -164.5243 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -18.0262 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,14) 91.2481 calculate D2E/DX2 analytically ! ! D22 D(4,6,14,12) 54.9586 calculate D2E/DX2 analytically ! ! D23 D(4,6,14,15) -66.3858 calculate D2E/DX2 analytically ! ! D24 D(4,6,14,16) 177.8635 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,12) -66.3858 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) 172.2697 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.5191 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,12) 177.8635 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.5191 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) -59.2316 calculate D2E/DX2 analytically ! ! D31 D(1,9,12,13) -91.2504 calculate D2E/DX2 analytically ! ! D32 D(1,9,12,14) 68.4974 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 18.0283 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 177.7761 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 164.5201 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -35.732 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,6) -68.5 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) 35.7275 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) -177.7743 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,6) 91.2481 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -164.5243 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -18.0262 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 -0.239295 0.982129 1.206448 2 1 0 0.221990 1.297358 2.126025 3 1 0 -1.302502 0.846546 1.278495 4 6 0 0.302874 1.407226 -0.000015 5 1 0 1.311698 1.781028 -0.000058 6 6 0 -0.239366 0.982147 -1.206441 7 1 0 -1.302564 0.846497 -1.278400 8 1 0 0.221864 1.297351 -2.126054 9 6 0 0.239295 -0.982129 1.206448 10 1 0 -0.221990 -1.297358 2.126025 11 1 0 1.302502 -0.846546 1.278495 12 6 0 -0.302874 -1.407226 -0.000015 13 1 0 -1.311698 -1.781028 -0.000058 14 6 0 0.239366 -0.982147 -1.206441 15 1 0 1.302564 -0.846497 -1.278400 16 1 0 -0.221864 -1.297351 -2.126054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 H 1.074235 1.801558 0.000000 4 C 1.389319 2.130413 2.127483 0.000000 5 H 2.121196 2.437545 3.056467 1.075850 0.000000 6 C 2.412888 3.378984 2.706207 1.389309 2.121171 7 H 2.706179 3.757346 2.556895 2.127467 3.056448 8 H 3.378994 4.252079 3.757376 2.130417 2.437528 9 C 2.021722 2.458044 2.392986 2.677427 3.200115 10 H 2.458044 2.632426 2.546004 3.479986 4.043375 11 H 2.392986 2.546004 3.106864 2.777290 2.922144 12 C 2.677427 3.479986 2.777290 2.878902 3.573766 13 H 3.200115 4.043375 2.922144 3.573766 4.423849 14 C 3.147940 4.037545 3.449114 2.677425 3.200061 15 H 3.449010 4.165796 4.023739 2.777214 2.922007 16 H 4.037561 5.000969 4.165937 3.479961 4.043276 6 7 8 9 10 6 C 0.000000 7 H 1.074230 0.000000 8 H 1.075999 1.801573 0.000000 9 C 3.147940 3.449010 4.037561 0.000000 10 H 4.037545 4.165796 5.000969 1.076000 0.000000 11 H 3.449114 4.023739 4.165937 1.074235 1.801558 12 C 2.677425 2.777214 3.479961 1.389319 2.130413 13 H 3.200061 2.922007 4.043276 2.121196 2.437545 14 C 2.021791 2.393045 2.458070 2.412888 3.378984 15 H 2.393045 3.106915 2.546078 2.706179 3.757346 16 H 2.458070 2.546078 2.632369 3.378994 4.252079 11 12 13 14 15 11 H 0.000000 12 C 2.127483 0.000000 13 H 3.056467 1.075850 0.000000 14 C 2.706207 1.389309 2.121171 0.000000 15 H 2.556895 2.127467 3.056448 1.074230 0.000000 16 H 3.757376 2.130417 2.437528 1.075999 1.801573 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 0.000032 1.010861 1.206449 2 1 0 0.522835 1.207916 2.126027 3 1 0 -1.065047 1.130852 1.278497 4 6 0 0.627431 1.295511 -0.000013 5 1 0 1.696073 1.419841 -0.000056 6 6 0 -0.000032 1.010895 -1.206439 7 1 0 -1.065119 1.130819 -1.278398 8 1 0 0.522710 1.207939 -2.126052 9 6 0 -0.000032 -1.010861 1.206449 10 1 0 -0.522835 -1.207916 2.126027 11 1 0 1.065047 -1.130852 1.278497 12 6 0 -0.627431 -1.295511 -0.000013 13 1 0 -1.696073 -1.419841 -0.000056 14 6 0 0.000032 -1.010895 -1.206439 15 1 0 1.065119 -1.130819 -1.278398 16 1 0 -0.522710 -1.207939 -2.126052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5889120 4.0316705 2.4704262 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 231.7200590025 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Allyl Fragments\Exercises (b)-(d) v2\Frozen Coordinate Method\(d)Opt.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) = -231.619321978 A.U. after 1 cycles NFock= 1 Conv=0.21D-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= 2.60D+01 3.39D+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= 2.62D+00 5.47D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-01 1.82D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.45D-03 2.83D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.11D-04 3.24D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-08 6.72D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.19D-10 5.49D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.29D-11 1.12D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-12 3.90D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.97D-14 8.04D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 31 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= 1.42D+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= 4.65D-02 9.94D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.68D-03 1.53D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 7.08D-05 1.70D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 1.22D-06 2.09D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.38D-08 2.88D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 1.16D-10 2.19D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 8.94D-13 1.38D-07. 3 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 5.98D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 170 with 27 vectors. Isotropic polarizability for W= 0.000000 61.64 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 -- -11.17065 -11.17002 -11.16994 -11.16973 -11.15038 Alpha occ. eigenvalues -- -11.15037 -1.10038 -1.03222 -0.95511 -0.87207 Alpha occ. eigenvalues -- -0.76456 -0.74763 -0.65464 -0.63086 -0.60681 Alpha occ. eigenvalues -- -0.57228 -0.52891 -0.50785 -0.50739 -0.50311 Alpha occ. eigenvalues -- -0.47899 -0.33680 -0.28117 Alpha virt. eigenvalues -- 0.14435 0.20634 0.28003 0.28797 0.30969 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34092 0.37752 0.38021 Alpha virt. eigenvalues -- 0.38456 0.38819 0.41864 0.53040 0.53977 Alpha virt. eigenvalues -- 0.57317 0.57370 0.87998 0.88821 0.89369 Alpha virt. eigenvalues -- 0.93610 0.97938 0.98269 1.06956 1.07131 Alpha virt. eigenvalues -- 1.07477 1.09152 1.12150 1.14666 1.20017 Alpha virt. eigenvalues -- 1.26107 1.28952 1.29583 1.31540 1.33186 Alpha virt. eigenvalues -- 1.34297 1.38372 1.40631 1.41950 1.43376 Alpha virt. eigenvalues -- 1.45983 1.48862 1.61268 1.62787 1.67631 Alpha virt. eigenvalues -- 1.77700 1.95746 2.00051 2.28230 2.30750 Alpha virt. eigenvalues -- 2.75320 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372442 0.387646 0.397065 0.438519 -0.042371 -0.112634 2 H 0.387646 0.471727 -0.024079 -0.044471 -0.002374 0.003376 3 H 0.397065 -0.024079 0.474347 -0.049726 0.002273 0.000560 4 C 0.438519 -0.044471 -0.049726 5.303418 0.407662 0.438552 5 H -0.042371 -0.002374 0.002273 0.407662 0.468725 -0.042375 6 C -0.112634 0.003376 0.000560 0.438552 -0.042375 5.372440 7 H 0.000560 -0.000041 0.001851 -0.049728 0.002273 0.397068 8 H 0.003376 -0.000062 -0.000041 -0.044471 -0.002374 0.387647 9 C 0.093347 -0.010515 -0.020928 -0.055667 0.000217 -0.018422 10 H -0.010515 -0.000289 -0.000561 0.001079 -0.000016 0.000186 11 H -0.020928 -0.000561 0.000956 -0.006364 0.000397 0.000459 12 C -0.055667 0.001079 -0.006364 -0.052649 0.000011 -0.055663 13 H 0.000217 -0.000016 0.000397 0.000011 0.000004 0.000217 14 C -0.018422 0.000186 0.000459 -0.055663 0.000217 0.093299 15 H 0.000459 -0.000011 -0.000005 -0.006366 0.000397 -0.020922 16 H 0.000186 0.000000 -0.000011 0.001079 -0.000016 -0.010512 7 8 9 10 11 12 1 C 0.000560 0.003376 0.093347 -0.010515 -0.020928 -0.055667 2 H -0.000041 -0.000062 -0.010515 -0.000289 -0.000561 0.001079 3 H 0.001851 -0.000041 -0.020928 -0.000561 0.000956 -0.006364 4 C -0.049728 -0.044471 -0.055667 0.001079 -0.006364 -0.052649 5 H 0.002273 -0.002374 0.000217 -0.000016 0.000397 0.000011 6 C 0.397068 0.387647 -0.018422 0.000186 0.000459 -0.055663 7 H 0.474341 -0.024077 0.000459 -0.000011 -0.000005 -0.006366 8 H -0.024077 0.471719 0.000186 0.000000 -0.000011 0.001079 9 C 0.000459 0.000186 5.372442 0.387646 0.397065 0.438519 10 H -0.000011 0.000000 0.387646 0.471727 -0.024079 -0.044471 11 H -0.000005 -0.000011 0.397065 -0.024079 0.474347 -0.049726 12 C -0.006366 0.001079 0.438519 -0.044471 -0.049726 5.303418 13 H 0.000397 -0.000016 -0.042371 -0.002374 0.002273 0.407662 14 C -0.020922 -0.010512 -0.112634 0.003376 0.000560 0.438552 15 H 0.000956 -0.000561 0.000560 -0.000041 0.001851 -0.049728 16 H -0.000561 -0.000289 0.003376 -0.000062 -0.000041 -0.044471 13 14 15 16 1 C 0.000217 -0.018422 0.000459 0.000186 2 H -0.000016 0.000186 -0.000011 0.000000 3 H 0.000397 0.000459 -0.000005 -0.000011 4 C 0.000011 -0.055663 -0.006366 0.001079 5 H 0.000004 0.000217 0.000397 -0.000016 6 C 0.000217 0.093299 -0.020922 -0.010512 7 H 0.000397 -0.020922 0.000956 -0.000561 8 H -0.000016 -0.010512 -0.000561 -0.000289 9 C -0.042371 -0.112634 0.000560 0.003376 10 H -0.002374 0.003376 -0.000041 -0.000062 11 H 0.002273 0.000560 0.001851 -0.000041 12 C 0.407662 0.438552 -0.049728 -0.044471 13 H 0.468725 -0.042375 0.002273 -0.002374 14 C -0.042375 5.372440 0.397068 0.387647 15 H 0.002273 0.397068 0.474341 -0.024077 16 H -0.002374 0.387647 -0.024077 0.471719 Mulliken charges: 1 1 C -0.433282 2 H 0.218404 3 H 0.223806 4 C -0.225216 5 H 0.207349 6 C -0.433276 7 H 0.223807 8 H 0.218407 9 C -0.433282 10 H 0.218404 11 H 0.223806 12 C -0.225216 13 H 0.207349 14 C -0.433276 15 H 0.223807 16 H 0.218407 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008928 4 C -0.017866 6 C 0.008938 9 C 0.008928 12 C -0.017866 14 C 0.008938 APT charges: 1 1 C 0.084047 2 H 0.017991 3 H -0.009693 4 C -0.212059 5 H 0.027356 6 C 0.084039 7 H -0.009689 8 H 0.018007 9 C 0.084047 10 H 0.017991 11 H -0.009693 12 C -0.212059 13 H 0.027356 14 C 0.084039 15 H -0.009689 16 H 0.018007 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092345 4 C -0.184703 6 C 0.092358 9 C 0.092345 12 C -0.184703 14 C 0.092358 Electronic spatial extent (au): = 570.0927 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3650 YY= -44.8867 ZZ= -35.6363 XY= -0.0791 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5976 YY= -5.9240 ZZ= 3.3264 XY= -0.0791 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0009 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.7151 YYYY= -393.6142 ZZZZ= -308.2959 XXXY= -29.5251 XXXZ= 0.0000 YYYX= -34.8326 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.0063 XXZZ= -69.6132 YYZZ= -110.7507 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.9772 N-N= 2.317200590025D+02 E-N=-1.001779195790D+03 KE= 2.312242119075D+02 Symmetry A KE= 1.160231267846D+02 Symmetry B KE= 1.152010851229D+02 Exact polarizability: 53.541 8.561 60.386 0.000 0.000 70.985 Approx polarizability: 50.664 10.836 59.047 0.000 0.000 69.250 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 --- -818.0620 0.0009 0.0010 0.0010 4.9231 9.1162 Low frequencies --- 11.9948 209.8111 395.3812 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.0157909 7.4480844 2.5499285 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0077574 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 -- -818.0620 209.8111 395.3812 Red. masses -- 9.8850 2.2198 6.7662 Frc consts -- 3.8976 0.0576 0.6232 IR Inten -- 5.7732 1.5755 0.0000 Raman Activ -- 0.0000 0.0000 17.1169 Depolar (P) -- 0.2749 0.3382 0.3791 Depolar (U) -- 0.4313 0.5055 0.5497 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.43 -0.07 0.16 0.00 0.03 0.04 0.33 0.00 2 1 0.04 -0.01 0.02 0.32 -0.07 -0.05 0.05 0.24 0.01 3 1 0.00 -0.21 -0.05 0.18 0.12 0.20 0.03 0.15 -0.02 4 6 0.00 0.00 0.13 0.00 0.00 -0.06 0.04 0.19 0.00 5 1 0.00 0.00 0.05 0.00 0.00 -0.21 0.03 0.26 0.00 6 6 -0.05 -0.43 -0.07 -0.16 0.00 0.03 0.04 0.33 0.00 7 1 0.00 0.21 -0.05 -0.18 -0.12 0.20 0.03 0.15 0.02 8 1 -0.04 0.01 0.02 -0.32 0.07 -0.05 0.05 0.24 -0.01 9 6 -0.05 -0.43 -0.07 -0.16 0.00 0.03 -0.04 -0.33 0.00 10 1 -0.04 0.01 0.02 -0.32 0.07 -0.05 -0.05 -0.24 0.01 11 1 0.00 0.21 -0.05 -0.18 -0.12 0.20 -0.03 -0.15 -0.02 12 6 0.00 0.00 0.13 0.00 0.00 -0.06 -0.04 -0.19 0.00 13 1 0.00 0.00 0.05 0.00 0.00 -0.21 -0.03 -0.26 0.00 14 6 0.05 0.43 -0.07 0.16 0.00 0.03 -0.04 -0.33 0.00 15 1 0.00 -0.21 -0.05 0.18 0.12 0.20 -0.03 -0.15 0.02 16 1 0.04 -0.01 0.02 0.32 -0.07 -0.05 -0.05 -0.24 -0.01 4 5 6 B B A Frequencies -- 418.9317 422.0065 497.0544 Red. masses -- 4.3771 1.9975 1.8043 Frc consts -- 0.4526 0.2096 0.2626 IR Inten -- 0.0000 6.3489 0.0000 Raman Activ -- 17.2801 0.0000 3.8925 Depolar (P) -- 0.7500 0.7500 0.5444 Depolar (U) -- 0.8571 0.8571 0.7050 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.20 0.17 0.05 -0.06 0.05 0.06 -0.02 0.09 2 1 0.09 0.14 0.14 0.16 -0.02 -0.02 0.29 -0.02 -0.04 3 1 0.02 0.26 0.23 0.04 -0.20 0.24 0.08 0.00 0.36 4 6 0.00 0.00 0.12 -0.11 0.12 0.00 -0.11 0.03 0.00 5 1 0.00 0.00 0.11 -0.15 0.43 0.00 -0.12 0.13 0.00 6 6 -0.01 -0.20 0.17 0.05 -0.06 -0.05 0.06 -0.02 -0.09 7 1 -0.02 -0.26 0.23 0.04 -0.20 -0.24 0.08 0.00 -0.36 8 1 -0.09 -0.14 0.14 0.16 -0.02 0.02 0.29 -0.02 0.04 9 6 0.01 0.20 -0.17 0.05 -0.06 -0.05 -0.06 0.02 0.09 10 1 0.09 0.14 -0.14 0.16 -0.02 0.02 -0.29 0.02 -0.04 11 1 0.02 0.26 -0.23 0.04 -0.20 -0.24 -0.08 0.00 0.36 12 6 0.00 0.00 -0.12 -0.11 0.12 0.00 0.11 -0.03 0.00 13 1 0.00 0.00 -0.11 -0.15 0.43 0.00 0.12 -0.13 0.00 14 6 -0.01 -0.20 -0.17 0.05 -0.06 0.05 -0.06 0.02 -0.09 15 1 -0.02 -0.26 -0.23 0.04 -0.20 0.24 -0.08 0.00 -0.36 16 1 -0.09 -0.14 -0.14 0.16 -0.02 -0.02 -0.29 0.02 0.04 7 8 9 B A B Frequencies -- 527.8370 574.5541 876.0395 Red. masses -- 1.5780 2.6344 1.6020 Frc consts -- 0.2590 0.5124 0.7244 IR Inten -- 1.2898 0.0000 170.6588 Raman Activ -- 0.0000 36.0897 0.0000 Depolar (P) -- 0.7500 0.7493 0.7500 Depolar (U) -- 0.8571 0.8567 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.07 0.07 -0.08 -0.05 0.02 0.04 0.02 2 1 0.23 -0.06 -0.03 -0.03 -0.05 0.01 -0.02 0.38 -0.03 3 1 0.04 0.18 0.27 0.06 -0.13 -0.11 -0.01 -0.14 -0.03 4 6 -0.07 -0.08 0.00 0.07 0.21 0.00 -0.02 -0.15 0.00 5 1 -0.03 -0.36 0.00 0.02 0.59 0.00 -0.09 0.36 0.00 6 6 0.01 0.05 -0.07 0.07 -0.08 0.05 0.02 0.04 -0.02 7 1 0.04 0.18 -0.27 0.06 -0.13 0.11 -0.01 -0.15 0.03 8 1 0.23 -0.06 0.03 -0.03 -0.05 -0.01 -0.02 0.38 0.03 9 6 0.01 0.05 -0.07 -0.07 0.08 -0.05 0.02 0.04 -0.02 10 1 0.23 -0.06 0.03 0.03 0.05 0.01 -0.02 0.38 0.03 11 1 0.04 0.18 -0.27 -0.06 0.13 -0.11 -0.01 -0.14 0.03 12 6 -0.07 -0.08 0.00 -0.07 -0.21 0.00 -0.02 -0.15 0.00 13 1 -0.03 -0.36 0.00 -0.02 -0.59 0.00 -0.09 0.36 0.00 14 6 0.01 0.05 0.07 -0.07 0.08 0.05 0.02 0.04 0.02 15 1 0.04 0.18 0.27 -0.06 0.13 0.11 -0.01 -0.15 -0.03 16 1 0.23 -0.06 -0.03 0.03 0.05 -0.01 -0.02 0.38 -0.03 10 11 12 A A B Frequencies -- 876.4925 904.7329 909.4749 Red. masses -- 1.3914 1.1815 1.1442 Frc consts -- 0.6298 0.5698 0.5576 IR Inten -- 0.0000 30.0976 0.0000 Raman Activ -- 9.7611 0.0000 0.7371 Depolar (P) -- 0.7237 0.2937 0.7500 Depolar (U) -- 0.8397 0.4541 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.04 0.01 -0.03 -0.04 -0.05 -0.01 -0.03 2 1 0.07 -0.34 -0.02 0.05 -0.45 0.02 0.19 -0.27 -0.11 3 1 0.00 0.14 0.06 0.00 -0.19 0.03 0.00 0.30 0.19 4 6 -0.02 0.12 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 5 1 0.05 -0.44 0.00 0.00 0.00 0.11 0.00 0.00 0.06 6 6 -0.02 0.00 0.04 -0.01 0.03 -0.04 0.05 0.01 -0.03 7 1 0.00 0.14 -0.06 0.00 0.19 0.03 0.00 -0.30 0.19 8 1 0.07 -0.34 0.02 -0.05 0.45 0.02 -0.19 0.26 -0.11 9 6 0.02 0.00 -0.04 -0.01 0.03 -0.04 -0.05 -0.01 0.03 10 1 -0.07 0.34 -0.02 -0.05 0.45 0.02 0.19 -0.27 0.11 11 1 0.00 -0.14 0.06 0.00 0.19 0.03 0.00 0.30 -0.19 12 6 0.02 -0.12 0.00 0.00 0.00 0.06 0.00 0.00 0.02 13 1 -0.05 0.44 0.00 0.00 0.00 0.11 0.00 0.00 -0.06 14 6 0.02 0.00 0.04 0.01 -0.03 -0.04 0.05 0.01 0.03 15 1 0.00 -0.14 -0.06 0.00 -0.19 0.03 0.00 -0.30 -0.19 16 1 -0.07 0.34 0.02 0.05 -0.45 0.02 -0.19 0.26 0.11 13 14 15 A A B Frequencies -- 1018.9460 1087.0427 1097.1210 Red. masses -- 1.2969 1.9474 1.2749 Frc consts -- 0.7934 1.3558 0.9041 IR Inten -- 3.5338 0.0000 38.4934 Raman Activ -- 0.0000 36.0104 0.0000 Depolar (P) -- 0.4097 0.1275 0.7500 Depolar (U) -- 0.5812 0.2262 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.01 -0.01 0.03 -0.12 0.02 0.00 0.06 2 1 0.21 -0.07 -0.15 0.24 -0.21 -0.22 -0.17 0.16 0.14 3 1 -0.03 0.25 0.29 0.01 -0.03 0.09 -0.01 -0.25 -0.08 4 6 0.00 0.00 -0.02 -0.03 -0.10 0.00 -0.02 0.05 0.00 5 1 0.00 0.00 0.20 -0.10 0.37 0.00 0.04 -0.45 0.00 6 6 0.08 -0.02 -0.01 -0.01 0.03 0.12 0.02 0.00 -0.06 7 1 0.03 -0.25 0.29 0.01 -0.03 -0.09 -0.01 -0.25 0.08 8 1 -0.21 0.07 -0.15 0.24 -0.21 0.22 -0.17 0.16 -0.14 9 6 0.08 -0.02 -0.01 0.01 -0.03 -0.12 0.02 0.00 -0.06 10 1 -0.21 0.07 -0.15 -0.24 0.21 -0.22 -0.17 0.16 -0.14 11 1 0.03 -0.25 0.29 -0.01 0.03 0.09 -0.01 -0.25 0.08 12 6 0.00 0.00 -0.02 0.03 0.10 0.00 -0.02 0.05 0.00 13 1 0.00 0.00 0.20 0.10 -0.37 0.00 0.04 -0.45 0.00 14 6 -0.08 0.02 -0.01 0.01 -0.03 0.12 0.02 0.00 0.06 15 1 -0.03 0.25 0.29 -0.01 0.03 -0.09 -0.01 -0.25 -0.08 16 1 0.21 -0.07 -0.15 -0.24 0.21 0.22 -0.17 0.16 0.14 16 17 18 B B A Frequencies -- 1107.1068 1135.1293 1136.6999 Red. masses -- 1.0527 1.7003 1.0260 Frc consts -- 0.7602 1.2909 0.7811 IR Inten -- 0.0000 4.3749 2.7731 Raman Activ -- 3.5419 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.1019 Depolar (U) -- 0.8571 0.8571 0.1850 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.02 -0.02 -0.11 0.00 -0.02 -0.01 2 1 -0.16 -0.22 0.16 0.17 0.28 -0.26 0.11 0.21 -0.12 3 1 0.03 0.22 -0.25 0.03 -0.05 0.02 -0.02 -0.36 0.18 4 6 0.00 0.00 0.00 -0.07 0.03 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.26 -0.03 -0.33 0.00 0.00 0.00 0.16 6 6 -0.03 0.00 0.01 0.02 -0.02 0.11 0.00 0.02 -0.01 7 1 -0.03 -0.22 -0.25 0.03 -0.05 -0.02 0.02 0.36 0.18 8 1 0.16 0.22 0.16 0.17 0.28 0.26 -0.11 -0.21 -0.12 9 6 0.03 0.00 -0.01 0.02 -0.02 0.11 0.00 0.02 -0.01 10 1 -0.16 -0.22 -0.16 0.17 0.28 0.26 -0.11 -0.21 -0.12 11 1 0.03 0.22 0.25 0.03 -0.05 -0.02 0.02 0.36 0.18 12 6 0.00 0.00 0.00 -0.07 0.03 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.26 -0.03 -0.33 0.00 0.00 0.00 0.16 14 6 -0.03 0.00 -0.01 0.02 -0.02 -0.11 0.00 -0.02 -0.01 15 1 -0.03 -0.22 0.25 0.03 -0.05 0.02 -0.02 -0.36 0.18 16 1 0.16 0.22 -0.16 0.17 0.28 -0.26 0.11 0.21 -0.12 19 20 21 A A B Frequencies -- 1164.5307 1221.5342 1246.7831 Red. masses -- 1.2571 1.1704 1.2331 Frc consts -- 1.0045 1.0290 1.1294 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9205 12.3398 7.7269 Depolar (P) -- 0.6616 0.0852 0.7500 Depolar (U) -- 0.7963 0.1570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.06 0.04 0.02 -0.03 0.00 0.07 -0.01 2 1 0.10 0.39 -0.20 0.02 0.03 -0.02 0.00 -0.36 0.06 3 1 0.03 0.16 -0.01 0.00 -0.45 -0.03 -0.04 -0.33 0.05 4 6 -0.03 0.04 0.00 -0.04 0.01 0.00 0.00 0.00 -0.02 5 1 -0.01 -0.20 0.00 0.00 -0.29 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 0.06 0.04 0.02 0.03 0.00 -0.07 -0.01 7 1 0.03 0.16 0.01 0.00 -0.45 0.03 0.04 0.33 0.05 8 1 0.10 0.39 0.20 0.02 0.03 0.02 0.00 0.36 0.06 9 6 -0.01 0.03 -0.06 -0.04 -0.02 -0.03 0.00 0.07 0.01 10 1 -0.10 -0.39 -0.20 -0.02 -0.03 -0.02 0.00 -0.36 -0.06 11 1 -0.03 -0.16 -0.01 0.00 0.45 -0.03 -0.04 -0.33 -0.05 12 6 0.03 -0.04 0.00 0.04 -0.01 0.00 0.00 0.00 0.02 13 1 0.01 0.20 0.00 0.00 0.29 0.00 0.00 0.00 -0.01 14 6 -0.01 0.03 0.06 -0.04 -0.02 0.03 0.00 -0.07 0.01 15 1 -0.03 -0.16 0.01 0.00 0.45 0.03 0.04 0.33 -0.05 16 1 -0.10 -0.39 0.20 -0.02 -0.03 0.02 0.00 0.36 -0.06 22 23 24 B A A Frequencies -- 1266.5316 1367.7334 1391.3810 Red. masses -- 1.3424 1.4609 1.8736 Frc consts -- 1.2687 1.6102 2.1371 IR Inten -- 6.2162 2.9437 0.0000 Raman Activ -- 0.0000 0.0000 23.7911 Depolar (P) -- 0.7500 0.6893 0.2098 Depolar (U) -- 0.8571 0.8161 0.3469 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.04 0.05 -0.03 -0.05 -0.08 0.00 0.01 2 1 -0.07 0.26 0.03 0.05 0.13 -0.09 0.09 0.10 -0.10 3 1 0.04 0.40 -0.08 0.07 0.18 -0.19 -0.07 -0.18 0.39 4 6 -0.01 0.03 0.00 0.00 0.00 0.10 0.16 0.03 0.00 5 1 0.00 0.03 0.00 0.00 0.00 0.52 0.17 -0.03 0.00 6 6 0.01 -0.07 -0.04 -0.05 0.03 -0.05 -0.08 0.00 -0.01 7 1 0.04 0.40 0.08 -0.07 -0.18 -0.19 -0.07 -0.18 -0.39 8 1 -0.07 0.26 -0.03 -0.05 -0.13 -0.09 0.09 0.10 0.10 9 6 0.01 -0.07 -0.04 -0.05 0.03 -0.05 0.08 0.00 0.01 10 1 -0.07 0.26 -0.03 -0.05 -0.13 -0.09 -0.09 -0.10 -0.10 11 1 0.04 0.40 0.08 -0.07 -0.18 -0.19 0.07 0.18 0.39 12 6 -0.01 0.03 0.00 0.00 0.00 0.10 -0.16 -0.03 0.00 13 1 0.00 0.03 0.00 0.00 0.00 0.52 -0.17 0.03 0.00 14 6 0.01 -0.07 0.04 0.05 -0.03 -0.05 0.08 0.00 -0.01 15 1 0.04 0.40 -0.08 0.07 0.18 -0.19 0.07 0.18 -0.39 16 1 -0.07 0.26 0.03 0.05 0.13 -0.09 -0.09 -0.10 0.10 25 26 27 B B A Frequencies -- 1411.8583 1414.1512 1575.1582 Red. masses -- 1.3660 1.9627 1.4006 Frc consts -- 1.6043 2.3126 2.0474 IR Inten -- 0.0000 1.1741 4.9164 Raman Activ -- 26.1760 0.0001 0.0000 Depolar (P) -- 0.7500 0.7500 0.1172 Depolar (U) -- 0.8571 0.8571 0.2098 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.05 -0.09 -0.02 0.03 -0.03 -0.02 -0.01 2 1 0.04 -0.06 -0.03 0.06 0.20 -0.09 0.23 0.06 -0.19 3 1 0.06 0.06 -0.20 -0.07 -0.10 0.38 -0.03 0.01 -0.14 4 6 0.00 0.00 0.07 0.16 0.03 0.00 0.00 0.00 0.12 5 1 0.00 0.00 0.62 0.18 -0.02 0.00 0.00 0.00 -0.50 6 6 -0.06 -0.02 -0.05 -0.09 -0.02 -0.03 0.03 0.02 -0.01 7 1 -0.06 -0.06 -0.20 -0.07 -0.10 -0.38 0.03 -0.01 -0.14 8 1 -0.04 0.06 -0.03 0.06 0.20 0.09 -0.23 -0.06 -0.19 9 6 0.06 0.02 0.05 -0.09 -0.02 -0.03 0.03 0.02 -0.01 10 1 0.04 -0.06 0.03 0.06 0.20 0.09 -0.23 -0.06 -0.19 11 1 0.06 0.06 0.20 -0.07 -0.10 -0.38 0.03 -0.01 -0.14 12 6 0.00 0.00 -0.07 0.16 0.03 0.00 0.00 0.00 0.12 13 1 0.00 0.00 -0.62 0.18 -0.02 0.00 0.00 0.00 -0.50 14 6 -0.06 -0.02 0.05 -0.09 -0.02 0.03 -0.03 -0.02 -0.01 15 1 -0.06 -0.06 0.20 -0.07 -0.10 0.38 -0.03 0.01 -0.14 16 1 -0.04 0.06 0.03 0.06 0.20 -0.09 0.23 0.06 -0.19 28 29 30 B A B Frequencies -- 1605.8563 1677.5972 1679.3796 Red. masses -- 1.2444 1.4312 1.2230 Frc consts -- 1.8907 2.3732 2.0322 IR Inten -- 0.0000 0.1959 11.4965 Raman Activ -- 18.3616 0.0000 0.0000 Depolar (P) -- 0.7500 0.5897 0.7500 Depolar (U) -- 0.8571 0.7419 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.02 0.02 0.07 -0.04 0.00 0.06 2 1 -0.30 0.01 0.19 0.28 -0.08 -0.08 0.33 -0.01 -0.15 3 1 0.04 0.08 0.26 -0.06 -0.09 -0.34 -0.06 -0.06 -0.33 4 6 0.00 0.00 -0.10 0.00 0.00 -0.09 0.02 0.02 0.00 5 1 0.00 0.00 0.30 0.00 0.00 0.21 0.03 0.00 0.00 6 6 -0.02 0.01 0.00 0.02 -0.02 0.07 -0.04 0.00 -0.06 7 1 -0.04 -0.08 0.26 0.06 0.09 -0.34 -0.06 -0.06 0.33 8 1 0.30 -0.01 0.19 -0.28 0.08 -0.08 0.33 -0.01 0.15 9 6 0.02 -0.01 0.00 0.02 -0.02 0.07 -0.04 0.00 -0.06 10 1 -0.30 0.01 -0.19 -0.28 0.08 -0.08 0.33 -0.01 0.15 11 1 0.04 0.08 -0.26 0.06 0.09 -0.34 -0.06 -0.06 0.33 12 6 0.00 0.00 0.10 0.00 0.00 -0.09 0.02 0.02 0.00 13 1 0.00 0.00 -0.30 0.00 0.00 0.21 0.03 0.00 0.00 14 6 -0.02 0.01 0.00 -0.02 0.02 0.07 -0.04 0.00 0.06 15 1 -0.04 -0.08 -0.26 -0.06 -0.09 -0.34 -0.06 -0.06 -0.33 16 1 0.30 -0.01 -0.19 0.28 -0.08 -0.08 0.33 -0.01 -0.15 31 32 33 A B B Frequencies -- 1680.6346 1731.8658 3299.2002 Red. masses -- 1.2185 2.5133 1.0605 Frc consts -- 2.0277 4.4415 6.8008 IR Inten -- 0.0000 0.0000 18.9496 Raman Activ -- 18.7197 3.4209 0.0206 Depolar (P) -- 0.7471 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 0.04 0.00 -0.06 -0.04 -0.01 0.11 -0.01 0.01 0.03 2 1 -0.33 0.03 0.15 0.22 -0.03 -0.02 -0.19 -0.06 -0.33 3 1 0.06 0.06 0.32 -0.07 -0.02 -0.32 0.26 -0.02 -0.01 4 6 -0.02 -0.01 0.00 0.00 0.00 -0.20 -0.02 0.00 0.00 5 1 -0.03 -0.01 0.00 0.00 0.00 0.34 0.28 0.04 0.00 6 6 0.04 0.00 0.06 0.04 0.01 0.11 -0.01 0.01 -0.03 7 1 0.06 0.06 -0.32 0.07 0.02 -0.32 0.25 -0.02 0.01 8 1 -0.33 0.03 -0.15 -0.22 0.03 -0.02 -0.18 -0.06 0.31 9 6 -0.04 0.00 -0.06 -0.04 -0.01 -0.11 -0.01 0.01 -0.03 10 1 0.33 -0.03 0.15 0.22 -0.03 0.02 -0.19 -0.06 0.33 11 1 -0.06 -0.06 0.32 -0.07 -0.02 0.32 0.26 -0.02 0.01 12 6 0.02 0.01 0.00 0.00 0.00 0.20 -0.02 0.00 0.00 13 1 0.03 0.01 0.00 0.00 0.00 -0.34 0.28 0.04 0.00 14 6 -0.04 0.00 0.06 0.04 0.01 -0.11 -0.01 0.01 0.03 15 1 -0.06 -0.06 -0.32 0.07 0.02 0.32 0.25 -0.02 -0.01 16 1 0.33 -0.03 -0.15 -0.22 0.03 0.02 -0.18 -0.06 -0.31 34 35 36 B A A Frequencies -- 3299.7048 3303.9868 3306.0587 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8396 6.8073 IR Inten -- 0.0078 0.0009 42.0732 Raman Activ -- 48.6225 148.8966 0.0025 Depolar (P) -- 0.7500 0.2695 0.4185 Depolar (U) -- 0.8571 0.4246 0.5901 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 -0.01 0.01 0.03 -0.01 0.01 0.03 2 1 0.19 0.06 0.31 -0.17 -0.06 -0.30 -0.18 -0.06 -0.31 3 1 -0.32 0.03 0.01 0.23 -0.02 -0.01 0.34 -0.03 -0.02 4 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.00 0.38 0.05 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 -0.03 -0.01 0.01 -0.03 0.01 -0.01 0.03 7 1 0.33 -0.03 0.01 0.23 -0.02 0.01 -0.34 0.03 -0.02 8 1 -0.19 -0.06 0.33 -0.17 -0.06 0.29 0.19 0.06 -0.31 9 6 0.01 -0.01 0.03 0.01 -0.01 0.03 0.01 -0.01 0.03 10 1 0.19 0.06 -0.31 0.17 0.06 -0.30 0.18 0.06 -0.31 11 1 -0.32 0.03 -0.01 -0.23 0.02 -0.01 -0.34 0.03 -0.02 12 6 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 -0.38 -0.05 0.00 0.00 0.00 0.00 14 6 -0.01 0.01 0.03 0.01 -0.01 -0.03 -0.01 0.01 0.03 15 1 0.33 -0.03 -0.01 -0.23 0.02 0.01 0.34 -0.03 -0.02 16 1 -0.19 -0.06 -0.33 0.17 0.06 0.29 -0.19 -0.06 -0.31 37 38 39 B A A Frequencies -- 3316.8906 3319.4775 3372.5744 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0505 7.0348 7.4697 IR Inten -- 26.6320 0.0000 6.1707 Raman Activ -- 0.0000 320.3453 0.0018 Depolar (P) -- 0.7500 0.1412 0.5912 Depolar (U) -- 0.8571 0.2474 0.7431 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 0.02 2 1 0.04 0.01 0.07 0.07 0.02 0.12 -0.16 -0.06 -0.29 3 1 -0.22 0.02 0.01 -0.26 0.02 0.02 -0.36 0.04 0.03 4 6 -0.05 -0.01 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 5 1 0.62 0.08 0.00 0.56 0.07 0.00 0.00 0.00 0.00 6 6 0.02 0.00 0.01 0.02 0.00 0.01 -0.04 0.00 0.02 7 1 -0.22 0.02 -0.01 -0.26 0.02 -0.01 0.36 -0.04 0.03 8 1 0.04 0.01 -0.07 0.07 0.02 -0.12 0.16 0.06 -0.29 9 6 0.02 0.00 0.01 -0.02 0.00 -0.01 -0.04 0.00 0.02 10 1 0.04 0.01 -0.07 -0.07 -0.02 0.12 0.16 0.06 -0.29 11 1 -0.22 0.02 -0.01 0.26 -0.02 0.02 0.36 -0.04 0.03 12 6 -0.05 -0.01 0.00 0.05 0.01 0.00 0.00 0.00 0.00 13 1 0.62 0.08 0.00 -0.56 -0.07 0.00 0.00 0.00 0.00 14 6 0.02 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 0.02 15 1 -0.22 0.02 0.01 0.26 -0.02 -0.01 -0.36 0.04 0.03 16 1 0.04 0.01 0.07 -0.07 -0.02 -0.12 -0.16 -0.06 -0.29 40 41 42 A B B Frequencies -- 3378.1921 3378.5585 3383.0702 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4942 7.4892 7.4998 IR Inten -- 0.0001 0.0009 43.2927 Raman Activ -- 124.6274 93.2445 0.0017 Depolar (P) -- 0.6447 0.7500 0.7500 Depolar (U) -- 0.7840 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 -0.04 0.00 -0.02 0.04 0.00 0.02 2 1 0.16 0.06 0.28 0.15 0.06 0.28 -0.15 -0.05 -0.27 3 1 0.35 -0.03 -0.03 0.38 -0.04 -0.03 -0.36 0.04 0.03 4 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 5 1 0.17 0.02 0.00 0.00 0.00 0.00 -0.17 -0.02 0.00 6 6 -0.04 0.00 0.02 0.04 0.00 -0.02 0.04 0.00 -0.02 7 1 0.35 -0.03 0.03 -0.37 0.04 -0.03 -0.37 0.04 -0.03 8 1 0.16 0.06 -0.28 -0.15 -0.06 0.28 -0.15 -0.05 0.27 9 6 0.04 0.00 -0.02 -0.04 0.00 0.02 0.04 0.00 -0.02 10 1 -0.16 -0.06 0.28 0.15 0.06 -0.28 -0.15 -0.05 0.27 11 1 -0.35 0.03 -0.03 0.38 -0.04 0.03 -0.36 0.04 -0.03 12 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 13 1 -0.17 -0.02 0.00 0.00 0.00 0.00 -0.17 -0.02 0.00 14 6 0.04 0.00 0.02 0.04 0.00 0.02 0.04 0.00 0.02 15 1 -0.35 0.03 0.03 -0.37 0.04 0.03 -0.37 0.04 0.03 16 1 -0.16 -0.06 -0.28 -0.15 -0.06 -0.28 -0.15 -0.05 -0.27 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 393.28303 447.64104 730.53839 X 0.24057 0.00000 0.97063 Y 0.97063 0.00000 -0.24057 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22023 0.19349 0.11856 Rotational constants (GHZ): 4.58891 4.03167 2.47043 1 imaginary frequencies ignored. Zero-point vibrational energy 400671.7 (Joules/Mol) 95.76282 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.87 568.86 602.75 607.17 715.15 (Kelvin) 759.44 826.65 1260.42 1261.08 1301.71 1308.53 1466.03 1564.01 1578.51 1592.88 1633.20 1635.46 1675.50 1757.51 1793.84 1822.25 1967.86 2001.88 2031.35 2034.65 2266.30 2310.47 2413.69 2416.25 2418.06 2491.77 4746.81 4747.53 4753.69 4756.68 4772.26 4775.98 4852.38 4860.46 4860.99 4867.48 Zero-point correction= 0.152608 (Hartree/Particle) Thermal correction to Energy= 0.157968 Thermal correction to Enthalpy= 0.158913 Thermal correction to Gibbs Free Energy= 0.124755 Sum of electronic and zero-point Energies= -231.466714 Sum of electronic and thermal Energies= -231.461354 Sum of electronic and thermal Enthalpies= -231.460409 Sum of electronic and thermal Free Energies= -231.494567 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.127 20.855 71.890 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.978 Vibrational 97.349 14.894 7.782 Vibration 1 0.642 1.826 2.045 Vibration 2 0.762 1.480 0.980 Vibration 3 0.782 1.429 0.896 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 0.496 Q Log10(Q) Ln(Q) Total Bot 0.413647D-57 -57.383370 -132.130093 Total V=0 0.647416D+13 12.811184 29.498841 Vib (Bot) 0.220484D-69 -69.656623 -160.390302 Vib (Bot) 1 0.946715D+00 -0.023781 -0.054757 Vib (Bot) 2 0.452315D+00 -0.344559 -0.793376 Vib (Bot) 3 0.419478D+00 -0.377291 -0.868744 Vib (Bot) 4 0.415443D+00 -0.381488 -0.878409 Vib (Bot) 5 0.331518D+00 -0.479493 -1.104074 Vib (Bot) 6 0.303599D+00 -0.517699 -1.192046 Vib (Bot) 7 0.266663D+00 -0.574037 -1.321769 Vib (V=0) 0.345089D+01 0.537931 1.238632 Vib (V=0) 1 0.157064D+01 0.196077 0.451483 Vib (V=0) 2 0.117423D+01 0.069754 0.160614 Vib (V=0) 3 0.115266D+01 0.061700 0.142070 Vib (V=0) 4 0.115007D+01 0.060725 0.139824 Vib (V=0) 5 0.109992D+01 0.041361 0.095237 Vib (V=0) 6 0.108496D+01 0.035412 0.081539 Vib (V=0) 7 0.106667D+01 0.028028 0.064537 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.641882D+05 4.807455 11.069575 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039628 -0.000131203 -0.000143999 2 1 0.000005493 0.000015122 -0.000035398 3 1 0.000002401 0.000015447 -0.000010778 4 6 -0.000048720 0.000075879 -0.000009920 5 1 0.000007816 -0.000005841 0.000002030 6 6 0.000046103 -0.000115718 0.000154968 7 1 0.000000462 0.000012400 0.000007496 8 1 0.000004587 0.000016047 0.000035601 9 6 -0.000039628 0.000131203 -0.000143999 10 1 -0.000005493 -0.000015122 -0.000035398 11 1 -0.000002401 -0.000015447 -0.000010778 12 6 0.000048720 -0.000075879 -0.000009920 13 1 -0.000007816 0.000005841 0.000002030 14 6 -0.000046103 0.000115718 0.000154968 15 1 -0.000000462 -0.000012400 0.000007496 16 1 -0.000004587 -0.000016047 0.000035601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154968 RMS 0.000061580 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000170171 RMS 0.000043250 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 --- -0.07453 0.00546 0.01089 0.01454 0.01662 Eigenvalues --- 0.02066 0.02897 0.03079 0.04505 0.04657 Eigenvalues --- 0.04984 0.05221 0.06161 0.06297 0.06410 Eigenvalues --- 0.06661 0.06707 0.06835 0.07152 0.08305 Eigenvalues --- 0.08355 0.08692 0.10386 0.12715 0.13938 Eigenvalues --- 0.16245 0.17233 0.18068 0.36630 0.38833 Eigenvalues --- 0.38928 0.39060 0.39133 0.39256 0.39260 Eigenvalues --- 0.39642 0.39720 0.39823 0.39824 0.47144 Eigenvalues --- 0.51448 0.54378 Eigenvectors required to have negative eigenvalues: R9 R4 R12 R3 R6 1 0.55180 -0.55179 0.14750 0.14750 -0.14750 R14 D2 D34 D17 D39 1 -0.14750 0.11259 0.11259 0.11259 0.11259 Angle between quadratic step and forces= 64.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039823 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 8.91D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00002 0.00000 -0.00001 -0.00001 2.03333 R2 2.03001 -0.00001 0.00000 0.00001 0.00001 2.03002 R3 2.62543 -0.00016 0.00000 -0.00010 -0.00010 2.62534 R4 3.82050 -0.00007 0.00000 -0.00244 -0.00244 3.81806 R5 2.03306 0.00001 0.00000 0.00000 0.00000 2.03306 R6 2.62541 -0.00017 0.00000 -0.00008 -0.00008 2.62534 R7 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R8 2.03334 -0.00002 0.00000 -0.00001 -0.00001 2.03333 R9 3.82063 -0.00006 0.00000 -0.00257 -0.00257 3.81806 R10 2.03335 -0.00002 0.00000 -0.00001 -0.00001 2.03333 R11 2.03001 -0.00001 0.00000 0.00001 0.00001 2.03002 R12 2.62543 -0.00016 0.00000 -0.00010 -0.00010 2.62534 R13 2.03306 0.00001 0.00000 0.00000 0.00000 2.03306 R14 2.62541 -0.00017 0.00000 -0.00008 -0.00008 2.62534 R15 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R16 2.03334 -0.00002 0.00000 -0.00001 -0.00001 2.03333 A1 1.98664 0.00001 0.00000 -0.00013 -0.00013 1.98651 A2 2.07740 -0.00004 0.00000 -0.00032 -0.00032 2.07707 A3 1.75499 0.00001 0.00000 0.00030 0.00030 1.75528 A4 2.07498 0.00002 0.00000 -0.00024 -0.00024 2.07474 A5 1.68270 -0.00001 0.00000 0.00046 0.00046 1.68316 A6 1.77716 0.00003 0.00000 0.00047 0.00047 1.77762 A7 2.06266 0.00003 0.00000 0.00016 0.00016 2.06283 A8 2.10383 -0.00007 0.00000 -0.00069 -0.00069 2.10314 A9 2.06264 0.00003 0.00000 0.00019 0.00019 2.06283 A10 2.07498 0.00002 0.00000 -0.00023 -0.00023 2.07474 A11 2.07742 -0.00004 0.00000 -0.00034 -0.00034 2.07707 A12 1.77710 0.00003 0.00000 0.00052 0.00052 1.77762 A13 1.98667 0.00001 0.00000 -0.00016 -0.00016 1.98651 A14 1.68270 -0.00001 0.00000 0.00046 0.00046 1.68316 A15 1.75495 0.00001 0.00000 0.00034 0.00034 1.75528 A16 1.75499 0.00001 0.00000 0.00030 0.00030 1.75528 A17 1.68270 -0.00001 0.00000 0.00046 0.00046 1.68316 A18 1.77716 0.00003 0.00000 0.00047 0.00047 1.77762 A19 1.98664 0.00001 0.00000 -0.00013 -0.00013 1.98651 A20 2.07740 -0.00004 0.00000 -0.00032 -0.00032 2.07707 A21 2.07498 0.00002 0.00000 -0.00024 -0.00024 2.07474 A22 2.06266 0.00003 0.00000 0.00016 0.00016 2.06283 A23 2.10383 -0.00007 0.00000 -0.00069 -0.00069 2.10314 A24 2.06264 0.00003 0.00000 0.00019 0.00019 2.06283 A25 1.77710 0.00003 0.00000 0.00052 0.00052 1.77762 A26 1.68270 -0.00001 0.00000 0.00046 0.00046 1.68316 A27 1.75495 0.00001 0.00000 0.00034 0.00034 1.75528 A28 2.07498 0.00002 0.00000 -0.00023 -0.00023 2.07474 A29 2.07742 -0.00004 0.00000 -0.00034 -0.00034 2.07707 A30 1.98667 0.00001 0.00000 -0.00016 -0.00016 1.98651 D1 0.31465 0.00002 0.00000 0.00091 0.00091 0.31557 D2 3.10278 -0.00001 0.00000 -0.00010 -0.00010 3.10268 D3 2.87142 -0.00001 0.00000 -0.00038 -0.00038 2.87103 D4 -0.62364 -0.00003 0.00000 -0.00139 -0.00139 -0.62503 D5 -1.59262 0.00000 0.00000 0.00038 0.00038 -1.59224 D6 1.19551 -0.00002 0.00000 -0.00063 -0.00063 1.19487 D7 1.03390 0.00002 0.00000 -0.00028 -0.00028 1.03362 D8 -0.98630 0.00000 0.00000 -0.00034 -0.00034 -0.98664 D9 -3.10418 -0.00002 0.00000 -0.00035 -0.00035 -3.10453 D10 -0.98630 0.00000 0.00000 -0.00034 -0.00034 -0.98664 D11 -3.00651 -0.00001 0.00000 -0.00039 -0.00039 -3.00690 D12 1.15880 -0.00003 0.00000 -0.00041 -0.00041 1.15839 D13 -3.10418 -0.00002 0.00000 -0.00035 -0.00035 -3.10453 D14 1.15880 -0.00003 0.00000 -0.00041 -0.00041 1.15839 D15 -0.95908 -0.00005 0.00000 -0.00042 -0.00042 -0.95950 D16 0.62356 0.00003 0.00000 0.00147 0.00147 0.62503 D17 -3.10275 0.00001 0.00000 0.00006 0.00006 -3.10268 D18 -1.19555 0.00002 0.00000 0.00068 0.00068 -1.19487 D19 -2.87149 0.00001 0.00000 0.00046 0.00046 -2.87103 D20 -0.31462 -0.00002 0.00000 -0.00095 -0.00095 -0.31557 D21 1.59258 0.00000 0.00000 -0.00034 -0.00034 1.59224 D22 0.95921 0.00005 0.00000 0.00029 0.00029 0.95950 D23 -1.15865 0.00003 0.00000 0.00026 0.00026 -1.15839 D24 3.10430 0.00002 0.00000 0.00023 0.00023 3.10453 D25 -1.15865 0.00003 0.00000 0.00026 0.00026 -1.15839 D26 3.00667 0.00001 0.00000 0.00023 0.00023 3.00690 D27 0.98644 0.00000 0.00000 0.00020 0.00020 0.98664 D28 3.10430 0.00002 0.00000 0.00023 0.00023 3.10453 D29 0.98644 0.00000 0.00000 0.00020 0.00020 0.98664 D30 -1.03379 -0.00002 0.00000 0.00017 0.00017 -1.03362 D31 -1.59262 0.00000 0.00000 0.00038 0.00038 -1.59224 D32 1.19551 -0.00002 0.00000 -0.00063 -0.00063 1.19487 D33 0.31465 0.00002 0.00000 0.00091 0.00091 0.31557 D34 3.10278 -0.00001 0.00000 -0.00010 -0.00010 3.10268 D35 2.87142 -0.00001 0.00000 -0.00038 -0.00038 2.87103 D36 -0.62364 -0.00003 0.00000 -0.00139 -0.00139 -0.62503 D37 -1.19555 0.00002 0.00000 0.00068 0.00068 -1.19487 D38 0.62356 0.00003 0.00000 0.00147 0.00147 0.62503 D39 -3.10275 0.00001 0.00000 0.00006 0.00006 -3.10268 D40 1.59258 0.00000 0.00000 -0.00034 -0.00034 1.59224 D41 -2.87149 0.00001 0.00000 0.00046 0.00046 -2.87103 D42 -0.31462 -0.00002 0.00000 -0.00095 -0.00095 -0.31557 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001241 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-5.001354D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0002 ! ! R4 R(1,9) 2.0217 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = -0.0002 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0218 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = -0.0002 ! ! R13 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = -0.0002 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8259 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.026 -DE/DX = 0.0 ! ! A3 A(2,1,9) 100.5534 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8877 -DE/DX = 0.0 ! ! A5 A(3,1,9) 96.4115 -DE/DX = 0.0 ! ! A6 A(4,1,9) 101.8236 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.182 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5405 -DE/DX = -0.0001 ! ! A9 A(5,4,6) 118.1805 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.8875 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.0273 -DE/DX = 0.0 ! ! A12 A(4,6,14) 101.8206 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8279 -DE/DX = 0.0 ! ! A14 A(7,6,14) 96.4115 -DE/DX = 0.0 ! ! A15 A(8,6,14) 100.551 -DE/DX = 0.0 ! ! A16 A(1,9,10) 100.5534 -DE/DX = 0.0 ! ! A17 A(1,9,11) 96.4115 -DE/DX = 0.0 ! ! A18 A(1,9,12) 101.8236 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8259 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.026 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8877 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.182 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5405 -DE/DX = -0.0001 ! ! A24 A(13,12,14) 118.1805 -DE/DX = 0.0 ! ! A25 A(6,14,12) 101.8206 -DE/DX = 0.0 ! ! A26 A(6,14,15) 96.4115 -DE/DX = 0.0 ! ! A27 A(6,14,16) 100.551 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.8875 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.0273 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8279 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 18.0283 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.7761 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 164.5201 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -35.732 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -91.2504 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 68.4974 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 59.2381 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.5111 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -177.8565 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.5111 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -172.2602 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 66.3944 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -177.8565 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 66.3944 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.9511 -DE/DX = -0.0001 ! ! D16 D(1,4,6,7) 35.7275 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -177.7743 -DE/DX = 0.0 ! ! D18 D(1,4,6,14) -68.5 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -164.5243 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -18.0262 -DE/DX = 0.0 ! ! D21 D(5,4,6,14) 91.2481 -DE/DX = 0.0 ! ! D22 D(4,6,14,12) 54.9586 -DE/DX = 0.0001 ! ! D23 D(4,6,14,15) -66.3858 -DE/DX = 0.0 ! ! D24 D(4,6,14,16) 177.8635 -DE/DX = 0.0 ! ! D25 D(7,6,14,12) -66.3858 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 172.2697 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.5191 -DE/DX = 0.0 ! ! D28 D(8,6,14,12) 177.8635 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.5191 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -59.2316 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) -91.2504 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) 68.4974 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 18.0283 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 177.7761 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 164.5201 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -35.732 -DE/DX = 0.0 ! ! D37 D(9,12,14,6) -68.5 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 35.7275 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -177.7743 -DE/DX = 0.0 ! ! D40 D(13,12,14,6) 91.2481 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -164.5243 -DE/DX = 0.0 ! ! 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IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 14:28:11 2015.