Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 184. 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 07-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chai r_ts_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=gri d=ultrafine, ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=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=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-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=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.55125 0.54017 0. H -2.1125 1.43368 0.20892 C -0.75913 0.01964 1.01473 H -0.70448 0.48851 1.97745 H -0.177 -0.87013 0.86346 C -1.66649 -0.01688 -1.26668 H -2.29296 0.42458 -2.01656 H -1.12968 -0.90847 -1.53193 C 1.07448 0.05599 -1.01603 H 1.63573 -0.83752 -1.22494 C 1.18972 0.61303 0.25066 H 1.8162 0.17157 1.00053 H 0.65292 1.50462 0.5159 C 0.28237 0.57652 -2.03075 H 0.22771 0.10765 -2.99348 H -0.29977 1.46628 -1.87948 Add virtual bond connecting atoms C11 and C3 Dist= 4.11D+00. Add virtual bond connecting atoms C11 and H5 Dist= 3.98D+00. Add virtual bond connecting atoms H12 and H5 Dist= 4.26D+00. Add virtual bond connecting atoms H13 and C3 Dist= 3.99D+00. Add virtual bond connecting atoms H13 and H4 Dist= 4.23D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.1758 calculate D2E/DX2 analytically ! ! R7 R(3,13) 2.109 calculate D2E/DX2 analytically ! ! R8 R(4,13) 2.2386 calculate D2E/DX2 analytically ! ! R9 R(5,11) 2.1079 calculate D2E/DX2 analytically ! ! R10 R(5,12) 2.2532 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0722 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3885 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0722 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8473 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8473 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.3054 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.4197 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1212 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 98.7485 calculate D2E/DX2 analytically ! ! A7 A(1,3,13) 86.8552 calculate D2E/DX2 analytically ! ! A8 A(4,3,5) 117.4591 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 98.6495 calculate D2E/DX2 analytically ! ! A10 A(5,3,13) 100.7845 calculate D2E/DX2 analytically ! ! A11 A(3,5,12) 95.0429 calculate D2E/DX2 analytically ! ! A12 A(1,6,7) 121.4197 calculate D2E/DX2 analytically ! ! A13 A(1,6,8) 121.1212 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 117.8473 calculate D2E/DX2 analytically ! ! A16 A(10,9,14) 117.8473 calculate D2E/DX2 analytically ! ! A17 A(11,9,14) 124.3054 calculate D2E/DX2 analytically ! ! A18 A(3,11,9) 97.8512 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 99.5236 calculate D2E/DX2 analytically ! ! A20 A(5,11,9) 85.9353 calculate D2E/DX2 analytically ! ! A21 A(5,11,13) 100.8505 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 121.4197 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 121.1212 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 117.4591 calculate D2E/DX2 analytically ! ! A25 A(4,13,11) 95.0199 calculate D2E/DX2 analytically ! ! A26 A(9,14,15) 121.4197 calculate D2E/DX2 analytically ! ! A27 A(9,14,16) 121.1212 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -105.8018 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,13) -79.2962 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,11) 74.1982 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,13) 100.7038 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,12) 112.7923 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,12) -67.2077 calculate D2E/DX2 analytically ! ! D15 D(13,3,5,12) 19.9397 calculate D2E/DX2 analytically ! ! D16 D(1,3,11,9) -53.3551 calculate D2E/DX2 analytically ! ! D17 D(1,3,11,12) -177.1846 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,9) -177.1979 calculate D2E/DX2 analytically ! ! D19 D(4,3,11,12) 58.9726 calculate D2E/DX2 analytically ! ! D20 D(10,9,11,3) -106.2574 calculate D2E/DX2 analytically ! ! D21 D(10,9,11,5) -79.7731 calculate D2E/DX2 analytically ! ! D22 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D23 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D24 D(14,9,11,3) 73.7426 calculate D2E/DX2 analytically ! ! D25 D(14,9,11,5) 100.2269 calculate D2E/DX2 analytically ! ! D26 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D27 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D28 D(10,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D29 D(10,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D30 D(11,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D31 D(11,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D32 D(5,11,13,4) 20.0903 calculate D2E/DX2 analytically ! ! D33 D(9,11,13,4) 111.8905 calculate D2E/DX2 analytically ! ! D34 D(12,11,13,4) -68.1095 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 91 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 -1.551247 0.540166 0.000000 2 1 0 -2.112497 1.433677 0.208918 3 6 0 -0.759134 0.019635 1.014728 4 1 0 -0.704478 0.488507 1.977453 5 1 0 -0.177000 -0.870128 0.863459 6 6 0 -1.666490 -0.016878 -1.266684 7 1 0 -2.292963 0.424584 -2.016557 8 1 0 -1.129684 -0.908465 -1.531925 9 6 0 1.074479 0.055986 -1.016026 10 1 0 1.635730 -0.837524 -1.224944 11 6 0 1.189722 0.613031 0.250658 12 1 0 1.816196 0.171569 1.000531 13 1 0 0.652917 1.504618 0.515900 14 6 0 0.282367 0.576517 -2.030754 15 1 0 0.227711 0.107646 -2.993479 16 1 0 -0.299767 1.466280 -1.879484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075644 0.000000 3 C 1.388549 2.116704 0.000000 4 H 2.151745 2.450220 1.072226 0.000000 5 H 2.150126 3.079300 1.073983 1.834422 0.000000 6 C 1.388549 2.116704 2.455497 3.421302 2.735712 7 H 2.151745 2.450220 3.421302 4.298778 3.801062 8 H 2.150126 3.079300 2.735712 3.801062 2.578166 9 C 2.856777 3.681757 2.736315 3.508943 2.440563 10 H 3.681757 4.611238 3.389133 4.182138 2.765588 11 C 2.753370 3.402919 2.175767 2.566189 2.107893 12 H 3.532222 4.201690 2.579847 2.721879 2.253164 13 H 2.460621 2.783305 2.109002 2.238558 2.539483 14 C 2.736315 3.389133 3.266466 4.128841 3.268067 15 H 3.508943 4.182138 4.128841 5.071903 3.999475 16 H 2.440563 2.765588 3.268067 3.999475 3.605220 6 7 8 9 10 6 C 0.000000 7 H 1.072226 0.000000 8 H 1.073983 1.834422 0.000000 9 C 2.753370 3.532222 2.460621 0.000000 10 H 3.402919 4.201690 2.783305 1.075644 0.000000 11 C 3.295005 4.159913 3.297302 1.388549 2.116704 12 H 4.159913 5.104119 4.032124 2.151745 2.450220 13 H 3.297302 4.032124 3.632385 2.150126 3.079300 14 C 2.175767 2.579847 2.109002 1.388549 2.116704 15 H 2.566189 2.721879 2.238558 2.151745 2.450220 16 H 2.107893 2.253164 2.539483 2.150126 3.079300 11 12 13 14 15 11 C 0.000000 12 H 1.072226 0.000000 13 H 1.073983 1.834422 0.000000 14 C 2.455497 3.421302 2.735712 0.000000 15 H 3.421302 4.298778 3.801062 1.072226 0.000000 16 H 2.735712 3.801062 2.578166 1.073983 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312863 0.242090 0.508013 2 1 0 -1.874113 1.135600 0.716931 3 6 0 -0.520750 -0.278441 1.522741 4 1 0 -0.466095 0.190431 2.485466 5 1 0 0.061384 -1.168204 1.371472 6 6 0 -1.428106 -0.314954 -0.758671 7 1 0 -2.054579 0.126508 -1.508544 8 1 0 -0.891301 -1.206541 -1.023912 9 6 0 1.312863 -0.242090 -0.508013 10 1 0 1.874113 -1.135600 -0.716931 11 6 0 1.428106 0.314954 0.758671 12 1 0 2.054579 -0.126508 1.508544 13 1 0 0.891301 1.206541 1.023912 14 6 0 0.520750 0.278441 -1.522741 15 1 0 0.466095 -0.190431 -2.485466 16 1 0 -0.061384 1.168204 -1.371472 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5307987 3.8728735 2.3590551 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9124655051 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= 7.17D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state of the initial guess is 1-AG. 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) = -231.560456199 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 6.75D-02 1.14D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.76D-03 1.41D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.18D-05 1.45D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 8.15D-07 2.16D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.00D-08 2.16D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 7.25D-11 1.82D-06. 22 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 4.57D-13 1.03D-07. 3 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.16D-15 8.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 169 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17168 -11.17134 -11.17047 -11.17045 -11.15993 Alpha occ. eigenvalues -- -11.15982 -1.09994 -1.03319 -0.96028 -0.87265 Alpha occ. eigenvalues -- -0.77525 -0.74495 -0.66182 -0.64303 -0.61506 Alpha occ. eigenvalues -- -0.58740 -0.54373 -0.52364 -0.51714 -0.50350 Alpha occ. eigenvalues -- -0.45312 -0.31359 -0.26956 Alpha virt. eigenvalues -- 0.13263 0.16965 0.27385 0.28421 0.29787 Alpha virt. eigenvalues -- 0.29928 0.32200 0.36368 0.36825 0.37411 Alpha virt. eigenvalues -- 0.38625 0.39265 0.41119 0.53321 0.54799 Alpha virt. eigenvalues -- 0.58379 0.58762 0.85939 0.91117 0.91750 Alpha virt. eigenvalues -- 0.93055 0.99895 1.00145 1.03173 1.06471 Alpha virt. eigenvalues -- 1.06520 1.06932 1.14066 1.17743 1.19609 Alpha virt. eigenvalues -- 1.21617 1.28220 1.30218 1.32771 1.33868 Alpha virt. eigenvalues -- 1.37068 1.37627 1.40619 1.42123 1.43117 Alpha virt. eigenvalues -- 1.48445 1.55491 1.65805 1.66055 1.72533 Alpha virt. eigenvalues -- 1.72537 1.85511 2.00332 2.22794 2.23127 Alpha virt. eigenvalues -- 2.51159 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309156 0.404944 0.438468 -0.046840 -0.048976 0.437851 2 H 0.404944 0.451238 -0.038734 -0.001269 0.001760 -0.038832 3 C 0.438468 -0.038734 5.393636 0.392545 0.404551 -0.092180 4 H -0.046840 -0.001269 0.392545 0.457405 -0.019941 0.002310 5 H -0.048976 0.001760 0.404551 -0.019941 0.443434 0.001771 6 C 0.437851 -0.038832 -0.092180 0.002310 0.001771 5.391572 7 H -0.046859 -0.001266 0.002305 -0.000043 -0.000004 0.392427 8 H -0.048872 0.001758 0.001776 -0.000004 0.001238 0.404124 9 C -0.034055 0.000038 -0.042389 0.001169 -0.012041 -0.040268 10 H 0.000038 0.000001 0.000224 -0.000009 0.000420 0.000211 11 C -0.040268 0.000211 0.033296 -0.005273 -0.023955 -0.011969 12 H 0.001119 -0.000009 -0.004951 -0.000101 -0.001402 0.000070 13 H -0.011336 0.000418 -0.023580 -0.001511 0.001129 0.000448 14 C -0.042389 0.000224 -0.012999 0.000086 0.000490 0.033296 15 H 0.001169 -0.000009 0.000086 0.000000 -0.000002 -0.005273 16 H -0.012041 0.000420 0.000490 -0.000002 0.000056 -0.023955 7 8 9 10 11 12 1 C -0.046859 -0.048872 -0.034055 0.000038 -0.040268 0.001119 2 H -0.001266 0.001758 0.000038 0.000001 0.000211 -0.000009 3 C 0.002305 0.001776 -0.042389 0.000224 0.033296 -0.004951 4 H -0.000043 -0.000004 0.001169 -0.000009 -0.005273 -0.000101 5 H -0.000004 0.001238 -0.012041 0.000420 -0.023955 -0.001402 6 C 0.392427 0.404124 -0.040268 0.000211 -0.011969 0.000070 7 H 0.457075 -0.019947 0.001119 -0.000009 0.000070 0.000000 8 H -0.019947 0.442703 -0.011336 0.000418 0.000448 -0.000002 9 C 0.001119 -0.011336 5.309156 0.404944 0.437851 -0.046859 10 H -0.000009 0.000418 0.404944 0.451238 -0.038832 -0.001266 11 C 0.000070 0.000448 0.437851 -0.038832 5.391572 0.392427 12 H 0.000000 -0.000002 -0.046859 -0.001266 0.392427 0.457075 13 H -0.000002 0.000050 -0.048872 0.001758 0.404124 -0.019947 14 C -0.004951 -0.023580 0.438468 -0.038734 -0.092180 0.002305 15 H -0.000101 -0.001511 -0.046840 -0.001269 0.002310 -0.000043 16 H -0.001402 0.001129 -0.048976 0.001760 0.001771 -0.000004 13 14 15 16 1 C -0.011336 -0.042389 0.001169 -0.012041 2 H 0.000418 0.000224 -0.000009 0.000420 3 C -0.023580 -0.012999 0.000086 0.000490 4 H -0.001511 0.000086 0.000000 -0.000002 5 H 0.001129 0.000490 -0.000002 0.000056 6 C 0.000448 0.033296 -0.005273 -0.023955 7 H -0.000002 -0.004951 -0.000101 -0.001402 8 H 0.000050 -0.023580 -0.001511 0.001129 9 C -0.048872 0.438468 -0.046840 -0.048976 10 H 0.001758 -0.038734 -0.001269 0.001760 11 C 0.404124 -0.092180 0.002310 0.001771 12 H -0.019947 0.002305 -0.000043 -0.000004 13 H 0.442703 0.001776 -0.000004 0.001238 14 C 0.001776 5.393636 0.392545 0.404551 15 H -0.000004 0.392545 0.457405 -0.019941 16 H 0.001238 0.404551 -0.019941 0.443434 Mulliken charges: 1 1 C -0.261109 2 H 0.219108 3 C -0.452544 4 H 0.221480 5 H 0.251473 6 C -0.451603 7 H 0.221587 8 H 0.251607 9 C -0.261109 10 H 0.219108 11 C -0.451603 12 H 0.221587 13 H 0.251607 14 C -0.452544 15 H 0.221480 16 H 0.251473 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042001 3 C 0.020409 6 C 0.021591 9 C -0.042001 11 C 0.021591 14 C 0.020409 APT charges: 1 1 C -0.532664 2 H 0.510457 3 C -0.835715 4 H 0.537732 5 H 0.306825 6 C -0.835651 7 H 0.541762 8 H 0.307254 9 C -0.532664 10 H 0.510457 11 C -0.835651 12 H 0.541762 13 H 0.307254 14 C -0.835715 15 H 0.537732 16 H 0.306825 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022207 3 C 0.008842 6 C 0.013365 9 C -0.022207 11 C 0.013365 14 C 0.008842 Electronic spatial extent (au): = 583.3263 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= -43.1934 YY= -38.9063 ZZ= -36.3863 XY= -4.7832 XZ= 3.3818 YZ= 1.9820 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6981 YY= 0.5890 ZZ= 3.1091 XY= -4.7832 XZ= 3.3818 YZ= 1.9820 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= -398.6948 YYYY= -87.1871 ZZZZ= -321.5489 XXXY= -24.4295 XXXZ= 19.7892 YYYX= -10.5232 YYYZ= 2.0101 ZZZX= 14.7505 ZZZY= 9.1033 XXYY= -79.4938 XXZZ= -119.6496 YYZZ= -72.6239 XXYZ= 1.6653 YYXZ= 2.4805 ZZXY= -8.6221 N-N= 2.299124655051D+02 E-N=-9.979057056139D+02 KE= 2.312029536487D+02 Symmetry AG KE= 1.142703409822D+02 Symmetry AU KE= 1.169326126665D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 75.083 -3.187 41.241 1.858 1.985 77.399 Calling FoFJK, ICntrl= 100147 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 -0.028988036 -0.027542187 0.012482638 2 1 0.001228834 0.001605967 -0.000532448 3 6 0.014694788 0.000177465 -0.022791196 4 1 -0.003830370 -0.002725281 0.001304000 5 1 -0.027854484 -0.012022979 0.013522135 6 6 0.027345507 0.000604397 0.007468533 7 1 -0.003066148 -0.002290711 0.001483646 8 1 -0.029103187 -0.012092066 0.009535581 9 6 0.028988036 0.027542187 -0.012482638 10 1 -0.001228834 -0.001605967 0.000532448 11 6 -0.027345507 -0.000604397 -0.007468533 12 1 0.003066148 0.002290711 -0.001483646 13 1 0.029103187 0.012092066 -0.009535581 14 6 -0.014694788 -0.000177465 0.022791196 15 1 0.003830370 0.002725281 -0.001304000 16 1 0.027854484 0.012022979 -0.013522135 ------------------------------------------------------------------- Cartesian Forces: Max 0.029103187 RMS 0.015174619 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040534077 RMS 0.016701921 Search for a saddle point. Step number 1 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.21593 -0.00542 0.00573 0.00969 0.01263 Eigenvalues --- 0.01485 0.01604 0.01647 0.02080 0.02567 Eigenvalues --- 0.03832 0.04230 0.04887 0.06239 0.07072 Eigenvalues --- 0.07517 0.09445 0.11216 0.12283 0.12293 Eigenvalues --- 0.13754 0.13834 0.14744 0.16148 0.16435 Eigenvalues --- 0.18052 0.26152 0.32896 0.34448 0.35084 Eigenvalues --- 0.36729 0.38270 0.39309 0.39347 0.39904 Eigenvalues --- 0.40030 0.40362 0.40498 0.48797 0.54363 Eigenvalues --- 0.65743 1.03620 Eigenvectors required to have negative eigenvalues: D16 R15 R3 R2 R14 1 0.25552 0.24546 0.24245 -0.22833 -0.22453 D12 D31 A3 A17 D13 1 0.20563 0.20178 -0.20109 -0.19316 -0.19075 RFO step: Lambda0=2.216022662D-04 Lambda=-4.92173594D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.613 Iteration 1 RMS(Cart)= 0.10435859 RMS(Int)= 0.00669545 Iteration 2 RMS(Cart)= 0.01215882 RMS(Int)= 0.00235128 Iteration 3 RMS(Cart)= 0.00008143 RMS(Int)= 0.00235110 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00235110 ClnCor: largest displacement from symmetrization is 6.28D-01 for atom 12. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 0.00059 0.00000 0.00163 0.00163 2.03430 R2 2.62398 -0.01854 0.00000 0.01865 0.01865 2.64263 R3 2.62398 -0.01094 0.00000 -0.04372 -0.04372 2.58026 R4 2.02621 -0.00960 0.00000 0.00012 0.00184 2.02806 R5 2.02953 -0.01353 0.00000 -0.01897 -0.01752 2.01201 R6 4.11160 0.02861 0.00000 -0.12807 -0.12908 3.98253 R7 3.98544 0.02809 0.00000 0.06070 0.05872 4.04416 R8 4.23026 -0.00033 0.00000 -0.05405 -0.05320 4.17706 R9 3.98334 0.02875 0.00000 0.06269 0.06067 4.04401 R10 4.25786 -0.00104 0.00000 -0.06094 -0.06002 4.19784 R11 2.02621 -0.00019 0.00000 0.00092 0.00092 2.02714 R12 2.02953 -0.00686 0.00000 -0.00547 -0.00547 2.02407 R13 2.03267 0.00059 0.00000 0.00171 0.00171 2.03438 R14 2.62398 -0.01633 0.00000 0.01934 0.01934 2.64332 R15 2.62398 -0.01005 0.00000 -0.04389 -0.04389 2.58009 R16 2.02621 -0.00879 0.00000 0.00038 0.00208 2.02829 R17 2.02953 -0.01318 0.00000 -0.01888 -0.01742 2.01212 R18 2.02621 -0.00022 0.00000 0.00096 0.00096 2.02717 R19 2.02953 -0.00704 0.00000 -0.00554 -0.00554 2.02400 A1 2.05682 0.00862 0.00000 -0.01680 -0.01720 2.03962 A2 2.05682 0.00859 0.00000 0.00280 0.00238 2.05920 A3 2.16954 -0.01721 0.00000 0.01400 0.01358 2.18312 A4 2.11917 0.00197 0.00000 -0.02635 -0.02875 2.09043 A5 2.11396 0.00013 0.00000 0.00587 -0.00254 2.11142 A6 1.72349 0.03203 0.00000 0.05143 0.05375 1.77723 A7 1.51591 0.03700 0.00000 0.11180 0.11439 1.63030 A8 2.05005 -0.00210 0.00000 0.02047 0.01886 2.06891 A9 1.72176 -0.01442 0.00000 0.01065 0.00728 1.72904 A10 1.75902 -0.00398 0.00000 0.08365 0.07825 1.83727 A11 1.65881 0.00136 0.00000 -0.02356 -0.02765 1.63116 A12 2.11917 -0.00180 0.00000 -0.00151 -0.00201 2.11716 A13 2.11396 0.00341 0.00000 0.00956 0.00906 2.12302 A14 2.05005 -0.00161 0.00000 -0.00805 -0.00856 2.04149 A15 2.05682 0.00759 0.00000 -0.01790 -0.01832 2.03851 A16 2.05682 0.00762 0.00000 0.00235 0.00191 2.05873 A17 2.16954 -0.01521 0.00000 0.01555 0.01513 2.18467 A18 1.70783 0.03431 0.00000 0.05692 0.05931 1.76713 A19 1.73701 -0.01569 0.00000 0.00605 0.00262 1.73964 A20 1.49985 0.03895 0.00000 0.11786 0.12024 1.62009 A21 1.76017 -0.00446 0.00000 0.08260 0.07714 1.83731 A22 2.11917 0.00153 0.00000 -0.02694 -0.02931 2.08986 A23 2.11396 0.00134 0.00000 0.00727 -0.00123 2.11273 A24 2.05005 -0.00288 0.00000 0.01967 0.01808 2.06812 A25 1.65841 0.00179 0.00000 -0.02269 -0.02674 1.63167 A26 2.11917 -0.00184 0.00000 -0.00143 -0.00193 2.11725 A27 2.11396 0.00346 0.00000 0.00980 0.00931 2.12327 A28 2.05005 -0.00161 0.00000 -0.00836 -0.00886 2.04119 D1 0.00000 0.01920 0.00000 0.04576 0.04377 0.04377 D2 3.14159 -0.00801 0.00000 -0.12787 -0.12742 3.01417 D3 -1.84659 0.01438 0.00000 0.00666 0.00932 -1.83727 D4 -1.38398 0.00969 0.00000 0.03784 0.03633 -1.34764 D5 3.14159 0.02651 0.00000 -0.00918 -0.01098 3.13061 D6 0.00000 -0.00071 0.00000 -0.18282 -0.18217 -0.18217 D7 1.29500 0.02168 0.00000 -0.04828 -0.04543 1.24957 D8 1.75761 0.01699 0.00000 -0.01710 -0.01841 1.73920 D9 0.00000 0.00011 0.00000 -0.05124 -0.05141 -0.05141 D10 3.14159 0.03154 0.00000 0.00954 0.00934 -3.13225 D11 3.14159 -0.00720 0.00000 0.00370 0.00390 -3.13770 D12 0.00000 0.02424 0.00000 0.06448 0.06465 0.06465 D13 1.96860 0.03888 0.00000 0.07431 0.07312 2.04172 D14 -1.17300 0.01270 0.00000 -0.09268 -0.09600 -1.26900 D15 0.34801 -0.00269 0.00000 -0.11126 -0.11509 0.23293 D16 -0.93122 0.02110 0.00000 0.16296 0.15946 -0.77176 D17 -3.09245 0.01376 0.00000 0.17284 0.17114 -2.92132 D18 -3.09269 0.01400 0.00000 0.17287 0.17115 -2.92154 D19 1.02927 0.00665 0.00000 0.18276 0.18283 1.21209 D20 -1.85454 0.01489 0.00000 0.00898 0.01170 -1.84285 D21 -1.39230 0.00969 0.00000 0.03984 0.03838 -1.35392 D22 0.00000 0.01953 0.00000 0.04618 0.04415 0.04415 D23 3.14159 -0.00855 0.00000 -0.12775 -0.12739 3.01421 D24 1.28705 0.02293 0.00000 -0.04689 -0.04397 1.24309 D25 1.74929 0.01774 0.00000 -0.01602 -0.01728 1.73201 D26 3.14159 0.02758 0.00000 -0.00969 -0.01151 3.13008 D27 0.00000 -0.00050 0.00000 -0.18362 -0.18305 -0.18305 D28 0.00000 -0.00019 0.00000 -0.04985 -0.05003 -0.05003 D29 3.14159 0.03214 0.00000 0.01025 0.01005 -3.13154 D30 3.14159 -0.00824 0.00000 0.00601 0.00622 -3.13538 D31 0.00000 0.02409 0.00000 0.06612 0.06630 0.06630 D32 0.35064 -0.00327 0.00000 -0.11232 -0.11609 0.23455 D33 1.95286 0.04053 0.00000 0.07950 0.07840 2.03125 D34 -1.18873 0.01353 0.00000 -0.08776 -0.09106 -1.27979 Item Value Threshold Converged? Maximum Force 0.040534 0.000450 NO RMS Force 0.016702 0.000300 NO Maximum Displacement 0.321026 0.001800 NO RMS Displacement 0.106077 0.001200 NO Predicted change in Energy=-2.634594D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570043 0.497533 -0.026020 2 1 0 -2.120760 1.409393 0.129180 3 6 0 -0.738351 0.076467 1.016367 4 1 0 -0.705590 0.636398 1.931334 5 1 0 -0.253705 -0.870927 0.982130 6 6 0 -1.686831 -0.123334 -1.236490 7 1 0 -2.342922 0.255219 -1.996068 8 1 0 -1.171822 -1.037654 -1.451010 9 6 0 1.068805 0.099053 -1.052886 10 1 0 1.587287 -0.813486 -1.292483 11 6 0 1.171648 0.555336 0.265380 12 1 0 1.781192 0.019930 0.968108 13 1 0 0.784519 1.505704 0.549386 14 6 0 0.317836 0.684404 -2.031414 15 1 0 0.279577 0.277525 -3.023254 16 1 0 -0.214979 1.597661 -1.860468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076505 0.000000 3 C 1.398420 2.115383 0.000000 4 H 2.144248 2.418261 1.073201 0.000000 5 H 2.149837 3.068107 1.064711 1.837721 0.000000 6 C 1.365414 2.098238 2.452529 3.402226 2.745000 7 H 2.130058 2.428611 3.417801 4.272077 3.808240 8 H 2.132129 3.063579 2.741734 3.802640 2.605937 9 C 2.859503 3.645215 2.747386 3.513230 2.613654 10 H 3.645741 4.551035 3.395791 4.213365 2.926844 11 C 2.757739 3.404103 2.107462 2.511174 2.139997 12 H 3.528055 4.226067 2.520640 2.737138 2.221403 13 H 2.625159 2.937089 2.140075 2.210406 2.629363 14 C 2.760546 3.337743 3.282391 4.093053 3.439064 15 H 3.528867 4.120749 4.170748 5.064315 4.200765 16 H 2.532128 2.761547 3.296077 3.942396 3.765075 6 7 8 9 10 6 C 0.000000 7 H 1.072714 0.000000 8 H 1.071089 1.827589 0.000000 9 C 2.770686 3.543143 2.543819 0.000000 10 H 3.346534 4.133244 2.772736 1.076549 0.000000 11 C 3.299563 4.190038 3.312924 1.398784 2.115033 12 H 4.111930 5.084291 3.961175 2.144335 2.417116 13 H 3.456977 4.221840 3.781206 2.150991 3.068478 14 C 2.302832 2.695382 2.349773 1.365323 2.097903 15 H 2.687000 2.816577 2.511614 2.130043 2.428163 16 H 2.348940 2.519658 2.833388 2.132162 3.063396 11 12 13 14 15 11 C 0.000000 12 H 1.073327 0.000000 13 H 1.064767 1.837447 0.000000 14 C 2.453756 3.402951 2.748246 0.000000 15 H 3.418784 4.272256 3.811449 1.072735 0.000000 16 H 2.743794 3.804573 2.610526 1.071052 1.827407 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CI [X(C6H10)] New FWG=C01 [X(C6H10)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406237 0.031481 -0.258348 2 1 0 -1.938699 0.012724 -1.193759 3 6 0 -0.973844 1.280757 0.197639 4 1 0 -1.214524 2.164652 -0.361436 5 1 0 -0.544380 1.392244 1.165493 6 6 0 -1.152230 -1.159996 0.358270 7 1 0 -1.511615 -2.085530 -0.047863 8 1 0 -0.634497 -1.208930 1.294641 9 6 0 1.403568 -0.094924 0.257191 10 1 0 1.932752 -0.166451 1.191966 11 6 0 1.094671 1.191942 -0.195749 12 1 0 1.421786 2.046616 0.365105 13 1 0 0.676954 1.348342 -1.162589 14 6 0 1.033812 -1.255591 -0.359446 15 1 0 1.300535 -2.212023 0.046578 16 1 0 0.513254 -1.253654 -1.295485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5193324 3.7919118 2.3448751 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1213754029 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.700745 0.694308 0.125909 -0.105076 Ang= 91.03 deg. 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 canonical form, NReq=4724474. 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) = -231.586619303 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026677906 -0.014986508 0.007937000 2 1 0.000783478 0.000999242 -0.001232810 3 6 0.029395957 0.001728650 -0.022822022 4 1 -0.003180325 -0.005694180 0.002243721 5 1 -0.022335101 -0.015102410 0.013242655 6 6 0.016023699 0.005561572 0.005193114 7 1 -0.001213903 -0.001041406 0.000619433 8 1 -0.014862234 -0.006351982 0.005343395 9 6 0.024865804 0.014856990 -0.013142379 10 1 -0.001421569 -0.001041325 -0.000335105 11 6 -0.037788598 -0.001993273 0.002282610 12 1 0.003210963 0.005411827 -0.000518832 13 1 0.025107121 0.015222544 -0.006133650 14 6 -0.008017702 -0.005147723 0.014308125 15 1 0.001589963 0.001222779 -0.000468964 16 1 0.014520352 0.006355203 -0.006516295 ------------------------------------------------------------------- Cartesian Forces: Max 0.037788598 RMS 0.012855622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024050178 RMS 0.008795874 Search for a saddle point. Step number 2 out of a maximum of 91 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 --- -0.21818 -0.00154 0.00954 0.00972 0.01275 Eigenvalues --- 0.01484 0.01598 0.01634 0.02080 0.02565 Eigenvalues --- 0.03829 0.04199 0.04869 0.06222 0.07028 Eigenvalues --- 0.07445 0.09379 0.11219 0.12278 0.12287 Eigenvalues --- 0.13741 0.13812 0.14619 0.16138 0.16426 Eigenvalues --- 0.18014 0.26139 0.32774 0.34363 0.34990 Eigenvalues --- 0.36667 0.38181 0.39309 0.39339 0.39907 Eigenvalues --- 0.40030 0.40362 0.40497 0.48794 0.54378 Eigenvalues --- 0.65731 1.03122 Eigenvectors required to have negative eigenvalues: R15 R3 D16 R2 R14 1 -0.24795 -0.24492 -0.23725 0.23052 0.22671 D13 D33 A3 D12 A17 1 0.20944 0.20500 0.20384 -0.19601 0.19594 RFO step: Lambda0=7.480417504D-04 Lambda=-3.26090703D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.353 Iteration 1 RMS(Cart)= 0.04624277 RMS(Int)= 0.00227985 Iteration 2 RMS(Cart)= 0.00239505 RMS(Int)= 0.00079576 Iteration 3 RMS(Cart)= 0.00000614 RMS(Int)= 0.00079575 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03430 0.00027 0.00000 -0.00062 -0.00062 2.03368 R2 2.64263 -0.00264 0.00000 -0.00395 -0.00395 2.63868 R3 2.58026 -0.00905 0.00000 0.00071 0.00071 2.58097 R4 2.02806 -0.00513 0.00000 -0.00201 -0.00219 2.02587 R5 2.01201 -0.00521 0.00000 -0.00316 -0.00241 2.00960 R6 3.98253 0.00914 0.00000 -0.06502 -0.06672 3.91580 R7 4.04416 0.01613 0.00000 0.09250 0.09232 4.13648 R8 4.17706 0.00083 0.00000 0.11105 0.11178 4.28884 R9 4.04401 0.01654 0.00000 0.09381 0.09363 4.13764 R10 4.19784 0.00035 0.00000 0.10673 0.10739 4.30523 R11 2.02714 -0.00006 0.00000 -0.00100 -0.00100 2.02613 R12 2.02407 -0.00279 0.00000 0.00143 0.00143 2.02550 R13 2.03438 0.00027 0.00000 -0.00056 -0.00056 2.03383 R14 2.64332 -0.00182 0.00000 -0.00377 -0.00377 2.63955 R15 2.58009 -0.00866 0.00000 0.00094 0.00094 2.58102 R16 2.02829 -0.00475 0.00000 -0.00208 -0.00231 2.02598 R17 2.01212 -0.00505 0.00000 -0.00335 -0.00262 2.00950 R18 2.02717 -0.00009 0.00000 -0.00099 -0.00099 2.02618 R19 2.02400 -0.00284 0.00000 0.00156 0.00156 2.02556 A1 2.03962 0.00334 0.00000 0.00826 0.00784 2.04746 A2 2.05920 0.00276 0.00000 0.01707 0.01662 2.07582 A3 2.18312 -0.00602 0.00000 -0.02782 -0.02826 2.15487 A4 2.09043 -0.00191 0.00000 0.01303 0.01268 2.10311 A5 2.11142 0.00060 0.00000 -0.02233 -0.02292 2.08850 A6 1.77723 0.01842 0.00000 -0.00925 -0.00928 1.76795 A7 1.63030 0.01943 0.00000 -0.03833 -0.03716 1.59314 A8 2.06891 -0.00150 0.00000 -0.00025 -0.00114 2.06777 A9 1.72904 -0.00735 0.00000 -0.01449 -0.01526 1.71379 A10 1.83727 0.00183 0.00000 0.08429 0.08334 1.92060 A11 1.63116 -0.00322 0.00000 -0.10346 -0.10323 1.52793 A12 2.11716 -0.00087 0.00000 0.00907 0.00693 2.12410 A13 2.12302 0.00110 0.00000 -0.02203 -0.02417 2.09885 A14 2.04149 -0.00102 0.00000 0.00677 0.00460 2.04609 A15 2.03851 0.00295 0.00000 0.00772 0.00731 2.04581 A16 2.05873 0.00238 0.00000 0.01644 0.01600 2.07473 A17 2.18467 -0.00523 0.00000 -0.02668 -0.02710 2.15756 A18 1.76713 0.01968 0.00000 -0.00581 -0.00568 1.76145 A19 1.73964 -0.00805 0.00000 -0.01654 -0.01738 1.72225 A20 1.62009 0.02048 0.00000 -0.03423 -0.03302 1.58707 A21 1.83731 0.00152 0.00000 0.08361 0.08262 1.91993 A22 2.08986 -0.00211 0.00000 0.01246 0.01207 2.10193 A23 2.11273 0.00112 0.00000 -0.02317 -0.02383 2.08890 A24 2.06812 -0.00188 0.00000 0.00099 0.00015 2.06828 A25 1.63167 -0.00299 0.00000 -0.10377 -0.10345 1.52822 A26 2.11725 -0.00093 0.00000 0.00863 0.00650 2.12375 A27 2.12327 0.00114 0.00000 -0.02198 -0.02411 2.09916 A28 2.04119 -0.00101 0.00000 0.00726 0.00510 2.04629 D1 0.04377 0.01106 0.00000 0.04841 0.04810 0.09187 D2 3.01417 -0.00828 0.00000 -0.01682 -0.01690 2.99727 D3 -1.83727 0.00849 0.00000 0.06703 0.06797 -1.76930 D4 -1.34764 0.00692 0.00000 0.05270 0.05194 -1.29571 D5 3.13061 0.01309 0.00000 -0.00600 -0.00620 3.12441 D6 -0.18217 -0.00625 0.00000 -0.07123 -0.07121 -0.25338 D7 1.24957 0.01052 0.00000 0.01262 0.01367 1.26324 D8 1.73920 0.00895 0.00000 -0.00171 -0.00237 1.73683 D9 -0.05141 -0.00043 0.00000 -0.05017 -0.05009 -0.10150 D10 -3.13225 0.01545 0.00000 0.07437 0.07411 -3.05814 D11 -3.13770 -0.00249 0.00000 0.00508 0.00533 -3.13237 D12 0.06465 0.01338 0.00000 0.12961 0.12953 0.19418 D13 2.04172 0.02304 0.00000 0.05127 0.05057 2.09229 D14 -1.26900 0.00389 0.00000 -0.01187 -0.01174 -1.28074 D15 0.23293 -0.00259 0.00000 0.05074 0.05121 0.28414 D16 -0.77176 0.00611 0.00000 -0.05286 -0.05326 -0.82502 D17 -2.92132 0.00462 0.00000 -0.05852 -0.05841 -2.97973 D18 -2.92154 0.00473 0.00000 -0.05868 -0.05862 -2.98016 D19 1.21209 0.00324 0.00000 -0.06433 -0.06377 1.14832 D20 -1.84285 0.00874 0.00000 0.06715 0.06809 -1.77475 D21 -1.35392 0.00700 0.00000 0.05334 0.05251 -1.30141 D22 0.04415 0.01120 0.00000 0.04807 0.04778 0.09193 D23 3.01421 -0.00859 0.00000 -0.01808 -0.01812 2.99608 D24 1.24309 0.01110 0.00000 0.01316 0.01420 1.25729 D25 1.73201 0.00937 0.00000 -0.00066 -0.00138 1.73063 D26 3.13008 0.01357 0.00000 -0.00593 -0.00611 3.12397 D27 -0.18305 -0.00622 0.00000 -0.07208 -0.07201 -0.25506 D28 -0.05003 -0.00056 0.00000 -0.04974 -0.04966 -0.09970 D29 -3.13154 0.01571 0.00000 0.07432 0.07407 -3.05747 D30 -3.13538 -0.00296 0.00000 0.00510 0.00534 -3.13003 D31 0.06630 0.01330 0.00000 0.12916 0.12908 0.19538 D32 0.23455 -0.00286 0.00000 0.05118 0.05152 0.28607 D33 2.03125 0.02405 0.00000 0.05594 0.05508 2.08633 D34 -1.27979 0.00447 0.00000 -0.00827 -0.00835 -1.28814 Item Value Threshold Converged? Maximum Force 0.024050 0.000450 NO RMS Force 0.008796 0.000300 NO Maximum Displacement 0.113436 0.001800 NO RMS Displacement 0.046141 0.001200 NO Predicted change in Energy=-1.284354D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.556448 0.494574 -0.027572 2 1 0 -2.074585 1.425110 0.126691 3 6 0 -0.720047 0.049337 0.998064 4 1 0 -0.672971 0.577591 1.929736 5 1 0 -0.293982 -0.923555 0.944757 6 6 0 -1.649165 -0.119643 -1.243927 7 1 0 -2.295252 0.251661 -2.014825 8 1 0 -1.205850 -1.083361 -1.397475 9 6 0 1.056749 0.102813 -1.046919 10 1 0 1.552057 -0.827592 -1.264495 11 6 0 1.142697 0.581316 0.262532 12 1 0 1.752338 0.077050 0.986038 13 1 0 0.784783 1.556109 0.491561 14 6 0 0.285730 0.681520 -2.014436 15 1 0 0.234757 0.281611 -3.007969 16 1 0 -0.154952 1.644680 -1.849968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076178 0.000000 3 C 1.396328 2.118210 0.000000 4 H 2.149064 2.435935 1.072045 0.000000 5 H 2.133152 3.058759 1.063434 1.835007 0.000000 6 C 1.365789 2.108516 2.432763 3.392819 2.696875 7 H 2.134013 2.451890 3.405834 4.277567 3.761029 8 H 2.118828 3.061080 2.693996 3.756734 2.518549 9 C 2.832198 3.595982 2.709579 3.475315 2.616233 10 H 3.597347 4.490278 3.324249 4.138647 2.880601 11 C 2.716077 3.328866 2.072155 2.465002 2.189546 12 H 3.485656 4.147419 2.472569 2.650137 2.278231 13 H 2.622541 2.885529 2.188931 2.269557 2.741870 14 C 2.715916 3.272376 3.238271 4.060345 3.416015 15 H 3.483753 4.057924 4.124791 5.029165 4.166057 16 H 2.570616 2.764125 3.312965 3.961462 3.798111 6 7 8 9 10 6 C 0.000000 7 H 1.072184 0.000000 8 H 1.071848 1.830356 0.000000 9 C 2.722180 3.492121 2.578614 0.000000 10 H 3.278633 4.065657 2.772932 1.076254 0.000000 11 C 3.248885 4.136970 3.323017 1.396787 2.117642 12 H 4.072057 5.041691 3.972224 2.148819 2.433801 13 H 3.426976 4.179733 3.807608 2.133766 3.058508 14 C 2.231449 2.616534 2.391706 1.365819 2.107941 15 H 2.611898 2.718120 2.555814 2.133859 2.450574 16 H 2.390145 2.559016 2.958267 2.119071 3.060848 11 12 13 14 15 11 C 0.000000 12 H 1.072103 0.000000 13 H 1.063381 1.835288 0.000000 14 C 2.434958 3.393990 2.700738 0.000000 15 H 3.407397 4.277498 3.764782 1.072209 0.000000 16 H 2.697646 3.760073 2.524620 1.071880 1.830518 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389229 0.024068 -0.275224 2 1 0 -1.875640 0.010193 -1.235105 3 6 0 -0.964732 1.262636 0.210041 4 1 0 -1.197849 2.164098 -0.321281 5 1 0 -0.600790 1.340927 1.206188 6 6 0 -1.110057 -1.162231 0.341329 7 1 0 -1.443462 -2.098473 -0.061002 8 1 0 -0.696266 -1.172763 1.330027 9 6 0 1.387313 -0.081117 0.273497 10 1 0 1.873111 -0.134535 1.232387 11 6 0 1.063357 1.189169 -0.208625 12 1 0 1.370522 2.067027 0.324686 13 1 0 0.705761 1.299255 -1.204006 14 6 0 1.012813 -1.241626 -0.341669 15 1 0 1.269941 -2.201197 0.061744 16 1 0 0.597869 -1.219923 -1.329736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5516185 3.9057682 2.4104288 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6500626628 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000436 0.004369 -0.003827 Ang= 0.67 deg. 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 canonical form, NReq=4724549. 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) = -231.598642869 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024958956 -0.011171439 0.010728009 2 1 0.000814911 0.000972646 -0.002037551 3 6 0.026516049 0.003425310 -0.022055676 4 1 -0.004204212 -0.005006442 0.002890918 5 1 -0.017701817 -0.014054822 0.012752777 6 6 0.012244636 0.003560211 0.005029860 7 1 -0.001453762 -0.001046082 0.000418682 8 1 -0.011708676 -0.003374427 0.001671878 9 6 0.025585823 0.010985941 -0.009663781 10 1 -0.002005772 -0.001042250 -0.000908617 11 6 -0.034985187 -0.003695996 0.000777673 12 1 0.004540597 0.004875231 -0.000698898 13 1 0.021461822 0.014260011 -0.003122045 14 6 -0.005453182 -0.003177720 0.011932402 15 1 0.001549450 0.001197365 -0.000761499 16 1 0.009758274 0.003292463 -0.006954132 ------------------------------------------------------------------- Cartesian Forces: Max 0.034985187 RMS 0.011465153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021823608 RMS 0.007365651 Search for a saddle point. Step number 3 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.21539 -0.00231 0.00968 0.01154 0.01483 Eigenvalues --- 0.01539 0.01595 0.02002 0.02087 0.02563 Eigenvalues --- 0.03812 0.04165 0.04967 0.06188 0.07016 Eigenvalues --- 0.07376 0.09318 0.11316 0.12279 0.12298 Eigenvalues --- 0.13759 0.13904 0.14547 0.16202 0.16397 Eigenvalues --- 0.17986 0.26128 0.32620 0.34327 0.35035 Eigenvalues --- 0.36683 0.38192 0.39308 0.39353 0.39907 Eigenvalues --- 0.40029 0.40362 0.40500 0.48789 0.54421 Eigenvalues --- 0.65721 1.03052 Eigenvectors required to have negative eigenvalues: D16 R15 R3 R2 R14 1 -0.25683 -0.24623 -0.24327 0.22912 0.22534 D13 D33 R6 A3 A17 1 0.22331 0.21982 -0.20593 0.19739 0.18968 RFO step: Lambda0=2.189463499D-03 Lambda=-2.16375278D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.04209616 RMS(Int)= 0.00216370 Iteration 2 RMS(Cart)= 0.00235713 RMS(Int)= 0.00079559 Iteration 3 RMS(Cart)= 0.00000660 RMS(Int)= 0.00079557 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03368 0.00016 0.00000 -0.00098 -0.00098 2.03270 R2 2.63868 -0.00013 0.00000 -0.01722 -0.01722 2.62146 R3 2.58097 -0.00589 0.00000 0.01597 0.01597 2.59693 R4 2.02587 -0.00400 0.00000 0.00011 0.00000 2.02587 R5 2.00960 -0.00120 0.00000 0.00463 0.00497 2.01457 R6 3.91580 0.00928 0.00000 0.01227 0.01129 3.92709 R7 4.13648 0.01300 0.00000 0.10269 0.10267 4.23915 R8 4.28884 0.00103 0.00000 0.15460 0.15496 4.44380 R9 4.13764 0.01322 0.00000 0.10396 0.10392 4.24156 R10 4.30523 0.00067 0.00000 0.15198 0.15234 4.45757 R11 2.02613 0.00021 0.00000 0.00021 0.00021 2.02634 R12 2.02550 -0.00205 0.00000 0.00127 0.00127 2.02677 R13 2.03383 0.00016 0.00000 -0.00099 -0.00099 2.03283 R14 2.63955 0.00029 0.00000 -0.01731 -0.01731 2.62224 R15 2.58102 -0.00574 0.00000 0.01616 0.01616 2.59718 R16 2.02598 -0.00373 0.00000 0.00003 -0.00010 2.02588 R17 2.00950 -0.00105 0.00000 0.00465 0.00498 2.01448 R18 2.02618 0.00019 0.00000 0.00017 0.00017 2.02636 R19 2.02556 -0.00212 0.00000 0.00129 0.00129 2.02685 A1 2.04746 0.00096 0.00000 0.01275 0.01220 2.05966 A2 2.07582 -0.00070 0.00000 0.00658 0.00605 2.08187 A3 2.15487 -0.00015 0.00000 -0.02490 -0.02543 2.12944 A4 2.10311 -0.00511 0.00000 0.00750 0.00736 2.11047 A5 2.08850 0.00219 0.00000 -0.00784 -0.00811 2.08039 A6 1.76795 0.01803 0.00000 -0.01179 -0.01193 1.75602 A7 1.59314 0.01712 0.00000 -0.03725 -0.03667 1.55647 A8 2.06777 -0.00067 0.00000 -0.00854 -0.00892 2.05885 A9 1.71379 -0.00529 0.00000 0.00074 0.00048 1.71426 A10 1.92060 0.00092 0.00000 0.04613 0.04544 1.96605 A11 1.52793 -0.00195 0.00000 -0.07016 -0.07005 1.45789 A12 2.12410 -0.00190 0.00000 -0.00325 -0.00585 2.11824 A13 2.09885 0.00225 0.00000 -0.01348 -0.01608 2.08277 A14 2.04609 -0.00213 0.00000 -0.00437 -0.00710 2.03899 A15 2.04581 0.00081 0.00000 0.01299 0.01248 2.05829 A16 2.07473 -0.00085 0.00000 0.00644 0.00594 2.08068 A17 2.15756 0.00017 0.00000 -0.02486 -0.02537 2.13220 A18 1.76145 0.01893 0.00000 -0.00944 -0.00955 1.75190 A19 1.72225 -0.00582 0.00000 -0.00110 -0.00141 1.72085 A20 1.58707 0.01783 0.00000 -0.03490 -0.03431 1.55276 A21 1.91993 0.00071 0.00000 0.04531 0.04462 1.96455 A22 2.10193 -0.00524 0.00000 0.00742 0.00727 2.10920 A23 2.08890 0.00259 0.00000 -0.00783 -0.00812 2.08078 A24 2.06828 -0.00101 0.00000 -0.00849 -0.00884 2.05944 A25 1.52822 -0.00177 0.00000 -0.06975 -0.06961 1.45861 A26 2.12375 -0.00194 0.00000 -0.00355 -0.00620 2.11755 A27 2.09916 0.00229 0.00000 -0.01372 -0.01638 2.08278 A28 2.04629 -0.00216 0.00000 -0.00393 -0.00672 2.03957 D1 0.09187 0.01002 0.00000 0.05470 0.05462 0.14649 D2 2.99727 -0.00757 0.00000 0.01019 0.01017 3.00744 D3 -1.76930 0.00628 0.00000 0.05886 0.05933 -1.70997 D4 -1.29571 0.00497 0.00000 0.03902 0.03871 -1.25699 D5 3.12441 0.01118 0.00000 -0.00484 -0.00495 3.11946 D6 -0.25338 -0.00641 0.00000 -0.04934 -0.04940 -0.30277 D7 1.26324 0.00745 0.00000 -0.00068 -0.00024 1.26300 D8 1.73683 0.00614 0.00000 -0.02051 -0.02086 1.71597 D9 -0.10150 -0.00077 0.00000 -0.05453 -0.05410 -0.15560 D10 -3.05814 0.01092 0.00000 0.08255 0.08227 -2.97587 D11 -3.13237 -0.00205 0.00000 0.00560 0.00588 -3.12649 D12 0.19418 0.00964 0.00000 0.14268 0.14224 0.33642 D13 2.09229 0.02114 0.00000 0.02306 0.02275 2.11504 D14 -1.28074 0.00329 0.00000 -0.01838 -0.01818 -1.29892 D15 0.28414 -0.00217 0.00000 0.04292 0.04304 0.32718 D16 -0.82502 -0.00097 0.00000 -0.06612 -0.06634 -0.89136 D17 -2.97973 0.00066 0.00000 -0.07072 -0.07067 -3.05040 D18 -2.98016 0.00074 0.00000 -0.07076 -0.07072 -3.05087 D19 1.14832 0.00238 0.00000 -0.07536 -0.07505 1.07327 D20 -1.77475 0.00648 0.00000 0.05881 0.05931 -1.71545 D21 -1.30141 0.00502 0.00000 0.03906 0.03873 -1.26269 D22 0.09193 0.01011 0.00000 0.05394 0.05387 0.14580 D23 2.99608 -0.00775 0.00000 0.00960 0.00959 3.00567 D24 1.25729 0.00789 0.00000 0.00095 0.00141 1.25870 D25 1.73063 0.00643 0.00000 -0.01879 -0.01917 1.71146 D26 3.12397 0.01152 0.00000 -0.00392 -0.00403 3.11994 D27 -0.25506 -0.00634 0.00000 -0.04826 -0.04830 -0.30336 D28 -0.09970 -0.00087 0.00000 -0.05544 -0.05499 -0.15469 D29 -3.05747 0.01114 0.00000 0.08308 0.08278 -2.97469 D30 -3.13003 -0.00240 0.00000 0.00298 0.00327 -3.12676 D31 0.19538 0.00961 0.00000 0.14149 0.14104 0.33642 D32 0.28607 -0.00240 0.00000 0.04280 0.04285 0.32892 D33 2.08633 0.02182 0.00000 0.02531 0.02496 2.11130 D34 -1.28814 0.00371 0.00000 -0.01601 -0.01587 -1.30401 Item Value Threshold Converged? Maximum Force 0.021824 0.000450 NO RMS Force 0.007366 0.000300 NO Maximum Displacement 0.142065 0.001800 NO RMS Displacement 0.042565 0.001200 NO Predicted change in Energy=-8.141730D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.555262 0.490171 -0.013249 2 1 0 -2.047330 1.433494 0.145026 3 6 0 -0.718591 0.016002 0.986506 4 1 0 -0.669622 0.502413 1.940595 5 1 0 -0.319143 -0.969160 0.906567 6 6 0 -1.616743 -0.100415 -1.252587 7 1 0 -2.257175 0.283009 -2.022424 8 1 0 -1.262122 -1.105313 -1.373932 9 6 0 1.064445 0.107220 -1.037201 10 1 0 1.544340 -0.835215 -1.233946 11 6 0 1.131495 0.613957 0.252850 12 1 0 1.754343 0.152138 0.993168 13 1 0 0.774276 1.600014 0.443846 14 6 0 0.256381 0.662480 -2.000329 15 1 0 0.204844 0.251674 -2.989476 16 1 0 -0.098274 1.666751 -1.873620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075658 0.000000 3 C 1.387214 2.117290 0.000000 4 H 2.145231 2.447255 1.072045 0.000000 5 H 2.122191 3.056030 1.066064 1.832369 0.000000 6 C 1.374238 2.119341 2.415319 3.384798 2.664663 7 H 2.138313 2.462822 3.390014 4.274808 3.728657 8 H 2.117300 3.060936 2.669164 3.731210 2.471522 9 C 2.838660 3.583267 2.698689 3.468492 2.617469 10 H 3.585287 4.466396 3.282657 4.094947 2.841181 11 C 2.702738 3.284538 2.078128 2.470819 2.244539 12 H 3.475720 4.100480 2.476688 2.626008 2.358846 13 H 2.620579 2.842267 2.243262 2.351558 2.830252 14 C 2.694481 3.241002 3.207754 4.051418 3.382828 15 H 3.465946 4.036594 4.088607 5.013299 4.116327 16 H 2.639723 2.815699 3.360072 4.028692 3.837480 6 7 8 9 10 6 C 0.000000 7 H 1.072295 0.000000 8 H 1.072521 1.827050 0.000000 9 C 2.697827 3.469110 2.645097 0.000000 10 H 3.245416 4.040252 2.822902 1.075729 0.000000 11 C 3.213950 4.095056 3.366260 1.387627 2.116862 12 H 4.058500 5.020279 4.035270 2.144849 2.445200 13 H 3.389146 4.123916 3.843179 2.122765 3.055867 14 C 2.156321 2.542136 2.413156 1.374371 2.118790 15 H 2.541442 2.645318 2.569706 2.138027 2.461191 16 H 2.411287 2.568607 3.047716 2.117463 3.060588 11 12 13 14 15 11 C 0.000000 12 H 1.072048 0.000000 13 H 1.066017 1.832657 0.000000 14 C 2.417643 3.386054 2.668553 0.000000 15 H 3.391550 4.274613 3.732288 1.072301 0.000000 16 H 2.672561 3.734263 2.477185 1.072565 1.827418 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.390608 0.015440 -0.285004 2 1 0 -1.843137 0.006526 -1.260800 3 6 0 -0.982893 1.236056 0.232905 4 1 0 -1.233191 2.154738 -0.259695 5 1 0 -0.646860 1.286094 1.243385 6 6 0 -1.060738 -1.176651 0.313858 7 1 0 -1.369888 -2.115008 -0.102949 8 1 0 -0.753740 -1.181166 1.341493 9 6 0 1.389803 -0.048732 0.283496 10 1 0 1.844239 -0.080113 1.258019 11 6 0 1.042105 1.191825 -0.231899 12 1 0 1.339735 2.095427 0.262275 13 1 0 0.707437 1.260595 -1.241682 14 6 0 1.001664 -1.224091 -0.313812 15 1 0 1.266660 -2.175614 0.103574 16 1 0 0.692745 -1.214560 -1.340882 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5857449 3.9504195 2.4434482 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3519517215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000214 0.002784 -0.007612 Ang= 0.93 deg. 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 canonical form, NReq=4724575. 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) = -231.606662651 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018969040 -0.008763724 0.011216787 2 1 0.000812868 0.000910413 -0.001867150 3 6 0.016468618 0.002309695 -0.016188087 4 1 -0.003169432 -0.003691284 0.002332394 5 1 -0.013469338 -0.010147970 0.010773013 6 6 0.013008787 0.004425572 0.000521081 7 1 -0.002267327 -0.001332179 0.000514982 8 1 -0.007978316 -0.001461576 -0.000332116 9 6 0.021604347 0.008761395 -0.005104870 10 1 -0.001896123 -0.000982024 -0.000762380 11 6 -0.023534141 -0.002588686 -0.001562930 12 1 0.003567650 0.003611557 -0.000385648 13 1 0.017102147 0.010345872 -0.001590944 14 6 -0.008983063 -0.004159285 0.009481623 15 1 0.002035204 0.001402142 -0.001225104 16 1 0.005667156 0.001360082 -0.005820649 ------------------------------------------------------------------- Cartesian Forces: Max 0.023534141 RMS 0.008692426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011705012 RMS 0.004222262 Search for a saddle point. Step number 4 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.21480 -0.00402 0.00967 0.01206 0.01482 Eigenvalues --- 0.01578 0.01593 0.02047 0.02105 0.02557 Eigenvalues --- 0.03768 0.04094 0.04939 0.06132 0.06983 Eigenvalues --- 0.07321 0.09271 0.11274 0.12275 0.12293 Eigenvalues --- 0.13716 0.13904 0.14458 0.16150 0.16342 Eigenvalues --- 0.17956 0.26109 0.32448 0.34347 0.35106 Eigenvalues --- 0.36698 0.38081 0.39308 0.39358 0.39906 Eigenvalues --- 0.40029 0.40362 0.40502 0.48782 0.54453 Eigenvalues --- 0.65704 1.02877 Eigenvectors required to have negative eigenvalues: D16 R15 R3 R2 R14 1 -0.25834 -0.24685 -0.24392 0.22940 0.22566 D13 D33 R6 A3 A17 1 0.22455 0.22101 -0.21039 0.19743 0.18968 RFO step: Lambda0=6.835004465D-04 Lambda=-1.49133918D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.447 Iteration 1 RMS(Cart)= 0.05575536 RMS(Int)= 0.00207474 Iteration 2 RMS(Cart)= 0.00281692 RMS(Int)= 0.00064750 Iteration 3 RMS(Cart)= 0.00000543 RMS(Int)= 0.00064749 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03270 0.00015 0.00000 -0.00051 -0.00051 2.03218 R2 2.62146 -0.00009 0.00000 -0.01481 -0.01481 2.60664 R3 2.59693 -0.00146 0.00000 0.01623 0.01623 2.61317 R4 2.02587 -0.00187 0.00000 0.00020 -0.00004 2.02584 R5 2.01457 -0.00075 0.00000 0.00351 0.00376 2.01833 R6 3.92709 0.00491 0.00000 0.02453 0.02387 3.95097 R7 4.23915 0.00867 0.00000 0.10937 0.10930 4.34845 R8 4.44380 0.00195 0.00000 0.15401 0.15436 4.59816 R9 4.24156 0.00877 0.00000 0.10975 0.10966 4.35122 R10 4.45757 0.00170 0.00000 0.15057 0.15095 4.60852 R11 2.02634 0.00051 0.00000 0.00188 0.00188 2.02822 R12 2.02677 -0.00123 0.00000 0.00023 0.00023 2.02700 R13 2.03283 0.00015 0.00000 -0.00059 -0.00059 2.03225 R14 2.62224 -0.00003 0.00000 -0.01524 -0.01524 2.60700 R15 2.59718 -0.00152 0.00000 0.01614 0.01614 2.61332 R16 2.02588 -0.00169 0.00000 0.00021 -0.00004 2.02584 R17 2.01448 -0.00067 0.00000 0.00356 0.00381 2.01829 R18 2.02636 0.00050 0.00000 0.00184 0.00184 2.02820 R19 2.02685 -0.00129 0.00000 0.00026 0.00026 2.02711 A1 2.05966 -0.00012 0.00000 0.00575 0.00522 2.06488 A2 2.08187 -0.00198 0.00000 -0.00414 -0.00462 2.07726 A3 2.12944 0.00197 0.00000 -0.01010 -0.01060 2.11884 A4 2.11047 -0.00386 0.00000 0.00140 0.00127 2.11174 A5 2.08039 0.00275 0.00000 0.01173 0.01165 2.09204 A6 1.75602 0.00940 0.00000 -0.01320 -0.01381 1.74221 A7 1.55647 0.00901 0.00000 -0.03785 -0.03746 1.51902 A8 2.05885 -0.00139 0.00000 -0.02131 -0.02151 2.03734 A9 1.71426 -0.00265 0.00000 -0.00301 -0.00294 1.71132 A10 1.96605 0.00121 0.00000 0.03913 0.03877 2.00481 A11 1.45789 -0.00148 0.00000 -0.06490 -0.06470 1.39319 A12 2.11824 -0.00226 0.00000 -0.01631 -0.01835 2.09990 A13 2.08277 0.00225 0.00000 -0.00359 -0.00563 2.07714 A14 2.03899 -0.00224 0.00000 -0.01312 -0.01536 2.02364 A15 2.05829 -0.00011 0.00000 0.00631 0.00579 2.06408 A16 2.08068 -0.00193 0.00000 -0.00334 -0.00381 2.07686 A17 2.13220 0.00193 0.00000 -0.01132 -0.01181 2.12038 A18 1.75190 0.00990 0.00000 -0.01189 -0.01249 1.73941 A19 1.72085 -0.00298 0.00000 -0.00522 -0.00517 1.71568 A20 1.55276 0.00941 0.00000 -0.03653 -0.03615 1.51662 A21 1.96455 0.00111 0.00000 0.03883 0.03847 2.00302 A22 2.10920 -0.00390 0.00000 0.00223 0.00209 2.11129 A23 2.08078 0.00297 0.00000 0.01169 0.01160 2.09238 A24 2.05944 -0.00160 0.00000 -0.02183 -0.02199 2.03745 A25 1.45861 -0.00137 0.00000 -0.06461 -0.06438 1.39423 A26 2.11755 -0.00226 0.00000 -0.01614 -0.01819 2.09936 A27 2.08278 0.00228 0.00000 -0.00376 -0.00581 2.07697 A28 2.03957 -0.00231 0.00000 -0.01332 -0.01558 2.02400 D1 0.14649 0.00541 0.00000 0.04384 0.04387 0.19036 D2 3.00744 -0.00502 0.00000 0.00694 0.00698 3.01442 D3 -1.70997 0.00369 0.00000 0.05597 0.05633 -1.65364 D4 -1.25699 0.00263 0.00000 0.03260 0.03230 -1.22469 D5 3.11946 0.00438 0.00000 -0.01459 -0.01463 3.10483 D6 -0.30277 -0.00605 0.00000 -0.05149 -0.05153 -0.35430 D7 1.26300 0.00266 0.00000 -0.00247 -0.00217 1.26083 D8 1.71597 0.00160 0.00000 -0.02583 -0.02620 1.68977 D9 -0.15560 -0.00241 0.00000 -0.05303 -0.05251 -0.20810 D10 -2.97587 0.00610 0.00000 0.06868 0.06840 -2.90747 D11 -3.12649 -0.00155 0.00000 0.00521 0.00549 -3.12100 D12 0.33642 0.00696 0.00000 0.12692 0.12639 0.46282 D13 2.11504 0.01133 0.00000 0.01857 0.01875 2.13378 D14 -1.29892 0.00079 0.00000 -0.01379 -0.01323 -1.31216 D15 0.32718 -0.00245 0.00000 0.03422 0.03408 0.36126 D16 -0.89136 -0.00312 0.00000 -0.08981 -0.08988 -0.98124 D17 -3.05040 -0.00103 0.00000 -0.08689 -0.08679 -3.13719 D18 -3.05087 -0.00098 0.00000 -0.08639 -0.08628 -3.13715 D19 1.07327 0.00110 0.00000 -0.08346 -0.08319 0.99008 D20 -1.71545 0.00385 0.00000 0.05718 0.05758 -1.65787 D21 -1.26269 0.00270 0.00000 0.03388 0.03357 -1.22911 D22 0.14580 0.00547 0.00000 0.04357 0.04359 0.18939 D23 3.00567 -0.00508 0.00000 0.00781 0.00783 3.01350 D24 1.25870 0.00293 0.00000 -0.00074 -0.00042 1.25828 D25 1.71146 0.00178 0.00000 -0.02405 -0.02442 1.68704 D26 3.11994 0.00455 0.00000 -0.01436 -0.01440 3.10554 D27 -0.30336 -0.00599 0.00000 -0.05012 -0.05016 -0.35353 D28 -0.15469 -0.00242 0.00000 -0.05342 -0.05290 -0.20759 D29 -2.97469 0.00623 0.00000 0.06881 0.06852 -2.90617 D30 -3.12676 -0.00167 0.00000 0.00434 0.00463 -3.12213 D31 0.33642 0.00699 0.00000 0.12658 0.12605 0.46247 D32 0.32892 -0.00259 0.00000 0.03366 0.03350 0.36242 D33 2.11130 0.01171 0.00000 0.01935 0.01952 2.13082 D34 -1.30401 0.00106 0.00000 -0.01170 -0.01116 -1.31517 Item Value Threshold Converged? Maximum Force 0.011705 0.000450 NO RMS Force 0.004222 0.000300 NO Maximum Displacement 0.182387 0.001800 NO RMS Displacement 0.057094 0.001200 NO Predicted change in Energy=-6.416339D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.558594 0.479614 0.012091 2 1 0 -2.029907 1.428118 0.198262 3 6 0 -0.713718 -0.031275 0.975344 4 1 0 -0.661399 0.406866 1.952348 5 1 0 -0.324454 -1.020371 0.870928 6 6 0 -1.601523 -0.051803 -1.263827 7 1 0 -2.251883 0.371409 -2.005359 8 1 0 -1.330609 -1.079510 -1.408707 9 6 0 1.083745 0.117425 -1.022051 10 1 0 1.567045 -0.829562 -1.183799 11 6 0 1.119185 0.660856 0.245476 12 1 0 1.753770 0.248653 1.004841 13 1 0 0.752256 1.650167 0.410779 14 6 0 0.238432 0.613884 -1.997455 15 1 0 0.213776 0.164877 -2.971986 16 1 0 -0.070261 1.639873 -1.945091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075386 0.000000 3 C 1.379376 2.113300 0.000000 4 H 2.138889 2.447977 1.072026 0.000000 5 H 2.123831 3.058782 1.068055 1.822088 0.000000 6 C 1.382829 2.124002 2.408840 3.382011 2.669496 7 H 2.135992 2.453945 3.378269 4.265482 3.731630 8 H 2.121677 3.059340 2.676388 3.735484 2.492505 9 C 2.860522 3.591923 2.691203 3.460687 2.619347 10 H 3.593566 4.466013 3.240531 4.041056 2.799300 11 C 2.694033 3.241559 2.090762 2.479597 2.302566 12 H 3.465639 4.044493 2.483491 2.599201 2.438723 13 H 2.620911 2.799090 2.301100 2.433239 2.915959 14 C 2.699186 3.260293 3.187531 4.056291 3.348918 15 H 3.484978 4.084159 4.059573 5.007350 4.057400 16 H 2.718805 2.911875 3.425743 4.130349 3.882200 6 7 8 9 10 6 C 0.000000 7 H 1.073287 0.000000 8 H 1.072644 1.819315 0.000000 9 C 2.701437 3.486807 2.722364 0.000000 10 H 3.263608 4.086748 2.917097 1.075419 0.000000 11 C 3.191885 4.063759 3.430260 1.379564 2.112996 12 H 4.061419 5.012148 4.135532 2.138795 2.446949 13 H 3.352803 4.061748 3.885871 2.124190 3.058695 14 C 2.089685 2.502104 2.382456 1.382910 2.123861 15 H 2.502012 2.656407 2.525365 2.135730 2.453133 16 H 2.381313 2.524304 3.044869 2.121693 3.059157 11 12 13 14 15 11 C 0.000000 12 H 1.072029 0.000000 13 H 1.068034 1.822136 0.000000 14 C 2.410119 3.382813 2.671608 0.000000 15 H 3.379026 4.265413 3.733516 1.073277 0.000000 16 H 2.678029 3.736934 2.495348 1.072700 1.819560 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402412 0.025329 -0.280445 2 1 0 -1.841195 0.046207 -1.262020 3 6 0 -0.988325 1.217413 0.276462 4 1 0 -1.252237 2.156036 -0.169161 5 1 0 -0.657735 1.243684 1.291726 6 6 0 -1.031184 -1.191006 0.262634 7 1 0 -1.347815 -2.108292 -0.195925 8 1 0 -0.799558 -1.244725 1.308593 9 6 0 1.402391 -0.018322 0.279700 10 1 0 1.843881 -0.012105 1.260298 11 6 0 1.027965 1.187680 -0.275784 12 1 0 1.324373 2.116256 0.170460 13 1 0 0.696831 1.226258 -1.290456 14 6 0 0.991153 -1.222122 -0.262693 15 1 0 1.279255 -2.148844 0.195683 16 1 0 0.756672 -1.268308 -1.308433 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6050063 3.9639979 2.4501612 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5478032720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000051 0.000333 -0.003864 Ang= 0.44 deg. 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 canonical form, NReq=4724521. 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) = -231.612714302 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011129366 -0.006119702 0.010630106 2 1 0.000507680 0.000733040 -0.001018904 3 6 0.007182637 0.001971046 -0.009230760 4 1 -0.002483313 -0.001960516 0.002077164 5 1 -0.009865132 -0.006955344 0.006964368 6 6 0.014829984 0.001586761 -0.005345130 7 1 -0.001854893 -0.001375565 0.000126725 8 1 -0.006471493 -0.001435959 0.000039901 9 6 0.015478701 0.006272465 -0.000079285 10 1 -0.001103281 -0.000779461 -0.000377831 11 6 -0.011908654 -0.002166211 -0.002314902 12 1 0.003039915 0.001896127 -0.000150291 13 1 0.011929828 0.007085875 -0.001862818 14 6 -0.014370683 -0.001487441 0.006256860 15 1 0.001427569 0.001396894 -0.001230057 16 1 0.004790499 0.001337991 -0.004485147 ------------------------------------------------------------------- Cartesian Forces: Max 0.015478701 RMS 0.006234201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006491640 RMS 0.002627474 Search for a saddle point. Step number 5 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.22274 0.00721 0.00966 0.01122 0.01471 Eigenvalues --- 0.01482 0.01586 0.01815 0.02132 0.02548 Eigenvalues --- 0.03704 0.04128 0.04897 0.06052 0.06937 Eigenvalues --- 0.07240 0.09218 0.11517 0.12265 0.12314 Eigenvalues --- 0.13653 0.14112 0.14324 0.16143 0.16269 Eigenvalues --- 0.17993 0.26079 0.32225 0.34289 0.35097 Eigenvalues --- 0.36693 0.37931 0.39308 0.39357 0.39904 Eigenvalues --- 0.40029 0.40362 0.40502 0.48772 0.54460 Eigenvalues --- 0.65680 1.02649 Eigenvectors required to have negative eigenvalues: R15 R3 R2 R14 D16 1 -0.24968 -0.24682 0.23015 0.22659 -0.22152 D13 D33 R6 D12 A3 1 0.21447 0.21070 -0.20998 -0.20213 0.20094 RFO step: Lambda0=7.062112350D-04 Lambda=-1.12219438D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.755 Iteration 1 RMS(Cart)= 0.04383716 RMS(Int)= 0.00285531 Iteration 2 RMS(Cart)= 0.00206639 RMS(Int)= 0.00150825 Iteration 3 RMS(Cart)= 0.00000491 RMS(Int)= 0.00150825 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00150825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03218 0.00025 0.00000 0.00019 0.00019 2.03237 R2 2.60664 -0.00302 0.00000 0.01061 0.01061 2.61726 R3 2.61317 0.00505 0.00000 0.00347 0.00347 2.61664 R4 2.02584 0.00068 0.00000 0.00086 0.00050 2.02634 R5 2.01833 -0.00179 0.00000 0.00119 0.00229 2.02062 R6 3.95097 -0.00011 0.00000 -0.12008 -0.12055 3.83042 R7 4.34845 0.00569 0.00000 0.10055 0.09903 4.44748 R8 4.59816 0.00261 0.00000 0.08045 0.08177 4.67993 R9 4.35122 0.00575 0.00000 0.09992 0.09839 4.44961 R10 4.60852 0.00244 0.00000 0.07413 0.07547 4.68399 R11 2.02822 0.00049 0.00000 0.00274 0.00274 2.03096 R12 2.02700 -0.00026 0.00000 0.00120 0.00120 2.02820 R13 2.03225 0.00025 0.00000 0.00012 0.00012 2.03237 R14 2.60700 -0.00289 0.00000 0.01024 0.01024 2.61724 R15 2.61332 0.00505 0.00000 0.00328 0.00328 2.61660 R16 2.02584 0.00079 0.00000 0.00085 0.00047 2.02631 R17 2.01829 -0.00176 0.00000 0.00126 0.00237 2.02066 R18 2.02820 0.00050 0.00000 0.00277 0.00277 2.03097 R19 2.02711 -0.00032 0.00000 0.00114 0.00114 2.02825 A1 2.06488 0.00259 0.00000 -0.00372 -0.00442 2.06047 A2 2.07726 0.00182 0.00000 -0.00565 -0.00634 2.07092 A3 2.11884 -0.00487 0.00000 -0.00409 -0.00477 2.11407 A4 2.11174 0.00197 0.00000 -0.01686 -0.01941 2.09233 A5 2.09204 -0.00071 0.00000 -0.00722 -0.01250 2.07954 A6 1.74221 0.00007 0.00000 0.02102 0.02024 1.76245 A7 1.51902 0.00253 0.00000 0.04653 0.04670 1.56571 A8 2.03734 -0.00219 0.00000 -0.02154 -0.02617 2.01117 A9 1.71132 -0.00085 0.00000 0.01688 0.01655 1.72788 A10 2.00481 0.00241 0.00000 0.10134 0.09942 2.10424 A11 1.39319 -0.00164 0.00000 -0.07825 -0.07882 1.31437 A12 2.09990 -0.00113 0.00000 -0.01332 -0.01414 2.08576 A13 2.07714 0.00031 0.00000 0.00153 0.00071 2.07785 A14 2.02364 -0.00181 0.00000 -0.01801 -0.01894 2.00469 A15 2.06408 0.00256 0.00000 -0.00282 -0.00352 2.06056 A16 2.07686 0.00179 0.00000 -0.00491 -0.00560 2.07126 A17 2.12038 -0.00480 0.00000 -0.00562 -0.00630 2.11408 A18 1.73941 0.00038 0.00000 0.02304 0.02234 1.76176 A19 1.71568 -0.00106 0.00000 0.01359 0.01320 1.72887 A20 1.51662 0.00278 0.00000 0.04876 0.04885 1.56546 A21 2.00302 0.00235 0.00000 0.10158 0.09968 2.10271 A22 2.11129 0.00194 0.00000 -0.01590 -0.01841 2.09288 A23 2.09238 -0.00060 0.00000 -0.00772 -0.01299 2.07939 A24 2.03745 -0.00229 0.00000 -0.02172 -0.02625 2.01120 A25 1.39423 -0.00157 0.00000 -0.07831 -0.07884 1.31539 A26 2.09936 -0.00112 0.00000 -0.01286 -0.01368 2.08568 A27 2.07697 0.00032 0.00000 0.00141 0.00059 2.07756 A28 2.02400 -0.00186 0.00000 -0.01841 -0.01934 2.00466 D1 0.19036 0.00184 0.00000 0.06060 0.05993 0.25029 D2 3.01442 -0.00197 0.00000 -0.11060 -0.11028 2.90415 D3 -1.65364 0.00214 0.00000 0.03178 0.03338 -1.62026 D4 -1.22469 0.00226 0.00000 0.03576 0.03445 -1.19024 D5 3.10483 -0.00022 0.00000 -0.00790 -0.00854 3.09629 D6 -0.35430 -0.00404 0.00000 -0.17910 -0.17874 -0.53304 D7 1.26083 0.00008 0.00000 -0.03672 -0.03509 1.22574 D8 1.68977 0.00019 0.00000 -0.03274 -0.03402 1.65576 D9 -0.20810 -0.00264 0.00000 -0.06777 -0.06752 -0.27562 D10 -2.90747 0.00449 0.00000 0.01217 0.01203 -2.89544 D11 -3.12100 -0.00064 0.00000 0.00096 0.00110 -3.11989 D12 0.46282 0.00648 0.00000 0.08090 0.08065 0.54347 D13 2.13378 0.00154 0.00000 0.07172 0.07170 2.20548 D14 -1.31216 -0.00139 0.00000 -0.09167 -0.08980 -1.40195 D15 0.36126 -0.00296 0.00000 -0.05330 -0.05505 0.30621 D16 -0.98124 0.00483 0.00000 0.04465 0.04238 -0.93886 D17 -3.13719 0.00299 0.00000 0.05069 0.05096 -3.08622 D18 -3.13715 0.00299 0.00000 0.05135 0.05162 -3.08553 D19 0.99008 0.00116 0.00000 0.05740 0.06021 1.05030 D20 -1.65787 0.00225 0.00000 0.03416 0.03578 -1.62210 D21 -1.22911 0.00232 0.00000 0.03822 0.03689 -1.19222 D22 0.18939 0.00189 0.00000 0.06066 0.06002 0.24941 D23 3.01350 -0.00202 0.00000 -0.10956 -0.10926 2.90424 D24 1.25828 0.00025 0.00000 -0.03426 -0.03262 1.22566 D25 1.68704 0.00032 0.00000 -0.03021 -0.03151 1.65553 D26 3.10554 -0.00011 0.00000 -0.00776 -0.00837 3.09717 D27 -0.35353 -0.00402 0.00000 -0.17799 -0.17766 -0.53119 D28 -0.20759 -0.00262 0.00000 -0.06775 -0.06750 -0.27509 D29 -2.90617 0.00457 0.00000 0.01226 0.01212 -2.89405 D30 -3.12213 -0.00069 0.00000 0.00090 0.00104 -3.12109 D31 0.46247 0.00649 0.00000 0.08091 0.08066 0.54314 D32 0.36242 -0.00304 0.00000 -0.05402 -0.05582 0.30660 D33 2.13082 0.00180 0.00000 0.07344 0.07337 2.20419 D34 -1.31517 -0.00121 0.00000 -0.08887 -0.08701 -1.40218 Item Value Threshold Converged? Maximum Force 0.006492 0.000450 NO RMS Force 0.002627 0.000300 NO Maximum Displacement 0.182736 0.001800 NO RMS Displacement 0.043718 0.001200 NO Predicted change in Energy=-6.397585D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551709 0.457890 0.000505 2 1 0 -2.010670 1.417262 0.160594 3 6 0 -0.684617 -0.019223 0.969380 4 1 0 -0.661400 0.439656 1.938247 5 1 0 -0.390583 -1.046968 0.944639 6 6 0 -1.565635 -0.080245 -1.275238 7 1 0 -2.235233 0.323348 -2.012677 8 1 0 -1.322407 -1.117375 -1.406099 9 6 0 1.070344 0.137799 -1.027597 10 1 0 1.526047 -0.821106 -1.199364 11 6 0 1.092688 0.648577 0.259565 12 1 0 1.741643 0.215883 0.995375 13 1 0 0.848956 1.677961 0.415574 14 6 0 0.204867 0.642838 -1.983175 15 1 0 0.196160 0.214199 -2.968705 16 1 0 -0.072593 1.678725 -1.939231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075485 0.000000 3 C 1.384992 2.115665 0.000000 4 H 2.132563 2.436451 1.072293 0.000000 5 H 2.122311 3.051531 1.069266 1.808494 0.000000 6 C 1.384667 2.121838 2.412100 3.378524 2.691312 7 H 2.130307 2.443395 3.378524 4.254442 3.745159 8 H 2.124282 3.058205 2.693625 3.747789 2.529669 9 C 2.834540 3.541394 2.663168 3.447649 2.725380 10 H 3.542329 4.400925 3.198985 4.027287 2.884655 11 C 2.663890 3.198672 2.026970 2.436892 2.354632 12 H 3.448841 4.027409 2.437764 2.591080 2.478660 13 H 2.724711 2.882783 2.353504 2.476511 3.040001 14 C 2.656078 3.178692 3.153900 4.021100 3.432506 15 H 3.454076 4.013722 4.042124 4.986423 4.153200 16 H 2.727782 2.869454 3.423100 4.113006 3.980857 6 7 8 9 10 6 C 0.000000 7 H 1.074739 0.000000 8 H 1.073277 1.810213 0.000000 9 C 2.656550 3.454222 2.728366 0.000000 10 H 3.180115 4.014782 2.871272 1.075484 0.000000 11 C 3.154914 4.042761 3.424282 1.384984 2.115713 12 H 4.022619 4.987531 4.114980 2.132875 2.436946 13 H 3.432256 4.152541 3.980856 2.122229 3.051526 14 C 2.039289 2.461104 2.400819 1.384646 2.122029 15 H 2.461392 2.614876 2.553600 2.130243 2.443568 16 H 2.400840 2.553322 3.108768 2.124108 3.058137 11 12 13 14 15 11 C 0.000000 12 H 1.072280 0.000000 13 H 1.069287 1.808516 0.000000 14 C 2.412083 3.378718 2.690786 0.000000 15 H 3.378487 4.254698 3.744608 1.074744 0.000000 16 H 2.693285 3.747435 2.528707 1.073302 1.810215 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388457 0.003100 -0.284651 2 1 0 -1.786883 -0.000553 -1.283606 3 6 0 -0.975485 1.213242 0.247529 4 1 0 -1.262612 2.131156 -0.226606 5 1 0 -0.785093 1.282638 1.297416 6 6 0 -0.989047 -1.198660 0.275302 7 1 0 -1.308710 -2.122671 -0.170886 8 1 0 -0.808374 -1.246684 1.332172 9 6 0 1.388249 -0.013068 0.284785 10 1 0 1.787905 -0.021474 1.283220 11 6 0 0.990099 1.202015 -0.247409 12 1 0 1.288594 2.116666 0.225981 13 1 0 0.799196 1.273203 -1.297105 14 6 0 0.974466 -1.209856 -0.275328 15 1 0 1.283769 -2.137665 0.170293 16 1 0 0.793259 -1.255253 -1.332248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5876787 4.0780349 2.4925209 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4334908822 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000174 0.005051 -0.005012 Ang= 0.82 deg. 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 canonical form, NReq=4724663. 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) = -231.617965445 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009905841 -0.002545223 0.006225650 2 1 0.000232220 0.000539982 -0.001015825 3 6 0.003808667 0.002095957 -0.005558495 4 1 -0.002047959 -0.000739120 0.002489290 5 1 -0.002773212 -0.004084833 0.002953145 6 6 0.003947376 0.003492696 -0.000699275 7 1 -0.001043669 -0.000826068 0.000030356 8 1 -0.001841463 -0.000468777 -0.000507773 9 6 0.011622607 0.002651906 -0.002293867 10 1 -0.000905772 -0.000581702 -0.000565121 11 6 -0.006771881 -0.002189400 -0.001467920 12 1 0.003157973 0.000736744 0.000393238 13 1 0.004079595 0.004140767 0.000142579 14 6 -0.003283967 -0.003439846 0.002224431 15 1 0.000751951 0.000803537 -0.000702497 16 1 0.000973377 0.000413380 -0.001647916 ------------------------------------------------------------------- Cartesian Forces: Max 0.011622607 RMS 0.003390332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005687429 RMS 0.002137833 Search for a saddle point. Step number 6 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.22324 0.00830 0.00965 0.01058 0.01476 Eigenvalues --- 0.01536 0.01561 0.01980 0.02269 0.02536 Eigenvalues --- 0.03650 0.04094 0.05102 0.05892 0.06828 Eigenvalues --- 0.07005 0.08975 0.11786 0.12237 0.12357 Eigenvalues --- 0.13516 0.13975 0.14243 0.16169 0.16261 Eigenvalues --- 0.17934 0.26025 0.31661 0.34102 0.35061 Eigenvalues --- 0.36664 0.37647 0.39308 0.39359 0.39904 Eigenvalues --- 0.40028 0.40362 0.40503 0.48754 0.54484 Eigenvalues --- 0.65631 1.01737 Eigenvectors required to have negative eigenvalues: R15 R3 D13 R2 D33 1 -0.24656 -0.24372 0.22996 0.22946 0.22635 R14 R6 D16 A3 A17 1 0.22588 -0.22138 -0.21968 0.20046 0.19287 RFO step: Lambda0=2.739503052D-04 Lambda=-3.90246509D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04277159 RMS(Int)= 0.00123033 Iteration 2 RMS(Cart)= 0.00163067 RMS(Int)= 0.00071579 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00071579 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03237 0.00023 0.00000 0.00057 0.00057 2.03295 R2 2.61726 0.00264 0.00000 0.00334 0.00334 2.62060 R3 2.61664 0.00022 0.00000 0.01325 0.01325 2.62989 R4 2.02634 0.00029 0.00000 0.00813 0.00802 2.03436 R5 2.02062 0.00285 0.00000 0.00870 0.00867 2.02929 R6 3.83042 0.00484 0.00000 0.02322 0.02307 3.85349 R7 4.44748 0.00193 0.00000 0.07069 0.07042 4.51790 R8 4.67993 0.00135 0.00000 0.17019 0.17054 4.85046 R9 4.44961 0.00193 0.00000 0.06806 0.06779 4.51740 R10 4.68399 0.00131 0.00000 0.16662 0.16699 4.85098 R11 2.03096 0.00032 0.00000 0.00244 0.00244 2.03340 R12 2.02820 0.00010 0.00000 0.00171 0.00171 2.02991 R13 2.03237 0.00023 0.00000 0.00061 0.00061 2.03298 R14 2.61724 0.00268 0.00000 0.00335 0.00335 2.62059 R15 2.61660 0.00025 0.00000 0.01316 0.01316 2.62976 R16 2.02631 0.00032 0.00000 0.00810 0.00799 2.03431 R17 2.02066 0.00283 0.00000 0.00868 0.00867 2.02933 R18 2.03097 0.00032 0.00000 0.00246 0.00246 2.03343 R19 2.02825 0.00008 0.00000 0.00162 0.00162 2.02987 A1 2.06047 -0.00044 0.00000 -0.00114 -0.00194 2.05853 A2 2.07092 -0.00206 0.00000 -0.01194 -0.01265 2.05827 A3 2.11407 0.00236 0.00000 -0.00505 -0.00577 2.10830 A4 2.09233 -0.00403 0.00000 -0.02803 -0.02987 2.06247 A5 2.07954 0.00171 0.00000 -0.00720 -0.00856 2.07098 A6 1.76245 0.00561 0.00000 0.02432 0.02454 1.78699 A7 1.56571 0.00381 0.00000 0.01732 0.01777 1.58349 A8 2.01117 0.00068 0.00000 -0.01050 -0.01248 1.99869 A9 1.72788 0.00005 0.00000 0.04915 0.04952 1.77739 A10 2.10424 -0.00163 0.00000 0.01899 0.01888 2.12311 A11 1.31437 0.00143 0.00000 -0.02277 -0.02308 1.29129 A12 2.08576 -0.00054 0.00000 -0.01542 -0.01672 2.06904 A13 2.07785 0.00056 0.00000 -0.00979 -0.01109 2.06676 A14 2.00469 -0.00100 0.00000 -0.01886 -0.02043 1.98427 A15 2.06056 -0.00047 0.00000 -0.00208 -0.00292 2.05764 A16 2.07126 -0.00210 0.00000 -0.01252 -0.01327 2.05799 A17 2.11408 0.00243 0.00000 -0.00401 -0.00478 2.10930 A18 1.76176 0.00569 0.00000 0.02516 0.02540 1.78716 A19 1.72887 0.00001 0.00000 0.04908 0.04946 1.77834 A20 1.56546 0.00385 0.00000 0.01784 0.01830 1.58377 A21 2.10271 -0.00162 0.00000 0.02084 0.02074 2.12344 A22 2.09288 -0.00407 0.00000 -0.02940 -0.03128 2.06160 A23 2.07939 0.00177 0.00000 -0.00743 -0.00888 2.07051 A24 2.01120 0.00065 0.00000 -0.00984 -0.01193 1.99927 A25 1.31539 0.00144 0.00000 -0.02431 -0.02462 1.29077 A26 2.08568 -0.00054 0.00000 -0.01551 -0.01675 2.06892 A27 2.07756 0.00060 0.00000 -0.00871 -0.00995 2.06761 A28 2.00466 -0.00101 0.00000 -0.01900 -0.02049 1.98416 D1 0.25029 0.00223 0.00000 0.07607 0.07523 0.32552 D2 2.90415 -0.00130 0.00000 -0.03084 -0.03030 2.87385 D3 -1.62026 0.00000 0.00000 0.01096 0.01115 -1.60911 D4 -1.19024 0.00000 0.00000 0.00112 0.00133 -1.18891 D5 3.09629 0.00132 0.00000 0.00482 0.00393 3.10022 D6 -0.53304 -0.00221 0.00000 -0.10208 -0.10160 -0.63464 D7 1.22574 -0.00091 0.00000 -0.06028 -0.06015 1.16559 D8 1.65576 -0.00092 0.00000 -0.07013 -0.06997 1.58579 D9 -0.27562 -0.00125 0.00000 -0.05505 -0.05450 -0.33012 D10 -2.89544 0.00109 0.00000 0.04302 0.04282 -2.85263 D11 -3.11989 -0.00060 0.00000 0.01482 0.01503 -3.10487 D12 0.54347 0.00174 0.00000 0.11290 0.11234 0.65581 D13 2.20548 0.00543 0.00000 0.03149 0.03132 2.23680 D14 -1.40195 0.00076 0.00000 -0.07544 -0.07527 -1.47723 D15 0.30621 -0.00003 0.00000 -0.00199 -0.00186 0.30435 D16 -0.93886 -0.00491 0.00000 -0.02286 -0.02254 -0.96140 D17 -3.08622 -0.00237 0.00000 -0.01586 -0.01576 -3.10198 D18 -3.08553 -0.00240 0.00000 -0.01705 -0.01697 -3.10249 D19 1.05030 0.00014 0.00000 -0.01005 -0.01019 1.04011 D20 -1.62210 0.00004 0.00000 0.01223 0.01243 -1.60967 D21 -1.19222 0.00003 0.00000 0.00265 0.00288 -1.18934 D22 0.24941 0.00226 0.00000 0.07733 0.07643 0.32584 D23 2.90424 -0.00132 0.00000 -0.03178 -0.03122 2.87302 D24 1.22566 -0.00090 0.00000 -0.06138 -0.06123 1.16444 D25 1.65553 -0.00091 0.00000 -0.07095 -0.07077 1.58476 D26 3.09717 0.00133 0.00000 0.00372 0.00278 3.09995 D27 -0.53119 -0.00225 0.00000 -0.10538 -0.10487 -0.63606 D28 -0.27509 -0.00123 0.00000 -0.05469 -0.05415 -0.32924 D29 -2.89405 0.00106 0.00000 0.04143 0.04124 -2.85281 D30 -3.12109 -0.00056 0.00000 0.01763 0.01782 -3.10328 D31 0.54314 0.00173 0.00000 0.11375 0.11321 0.65634 D32 0.30660 -0.00005 0.00000 -0.00202 -0.00187 0.30473 D33 2.20419 0.00550 0.00000 0.03341 0.03326 2.23745 D34 -1.40218 0.00079 0.00000 -0.07612 -0.07597 -1.47815 Item Value Threshold Converged? Maximum Force 0.005687 0.000450 NO RMS Force 0.002138 0.000300 NO Maximum Displacement 0.110819 0.001800 NO RMS Displacement 0.043618 0.001200 NO Predicted change in Energy=-2.173987D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.587106 0.443323 0.027996 2 1 0 -2.049142 1.398317 0.206406 3 6 0 -0.687297 -0.029630 0.971269 4 1 0 -0.712061 0.400598 1.957788 5 1 0 -0.410475 -1.066840 0.944297 6 6 0 -1.570446 -0.039073 -1.277294 7 1 0 -2.262083 0.377782 -1.988427 8 1 0 -1.366051 -1.081878 -1.434306 9 6 0 1.114980 0.153950 -1.032128 10 1 0 1.584690 -0.800578 -1.192138 11 6 0 1.095170 0.658930 0.259263 12 1 0 1.790971 0.253167 0.973468 13 1 0 0.864246 1.697920 0.402010 14 6 0 0.207880 0.601999 -1.987636 15 1 0 0.233114 0.159155 -2.968007 16 1 0 -0.060530 1.642077 -1.990766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075789 0.000000 3 C 1.386761 2.116288 0.000000 4 H 2.119346 2.418795 1.076535 0.000000 5 H 2.122419 3.050691 1.073854 1.808727 0.000000 6 C 1.391677 2.120520 2.415797 3.375779 2.708746 7 H 2.127405 2.429841 3.377238 4.239776 3.757161 8 H 2.124484 3.051215 2.711960 3.759220 2.563417 9 C 2.916997 3.618575 2.701019 3.512621 2.779136 10 H 3.618883 4.471667 3.230575 4.079206 2.935291 11 C 2.700848 3.230509 2.039180 2.493553 2.390506 12 H 3.513044 4.079978 2.494351 2.693657 2.567027 13 H 2.779034 2.935277 2.390768 2.566755 3.092392 14 C 2.703687 3.246858 3.155220 4.056257 3.429813 15 H 3.517099 4.101355 4.049777 5.021464 4.150107 16 H 2.800508 2.973476 3.458481 4.190088 4.009400 6 7 8 9 10 6 C 0.000000 7 H 1.076030 0.000000 8 H 1.074184 1.800147 0.000000 9 C 2.703493 3.516982 2.800809 0.000000 10 H 3.246848 4.101252 2.973995 1.075804 0.000000 11 C 3.154952 4.049976 3.457773 1.386754 2.115740 12 H 4.055915 5.021513 4.188855 2.118778 2.417184 13 H 3.430004 4.151010 4.009184 2.122137 3.050056 14 C 2.019406 2.480119 2.370416 1.391608 2.120294 15 H 2.480047 2.689495 2.539632 2.127285 2.429311 16 H 2.369632 2.538756 3.071476 2.124931 3.051412 11 12 13 14 15 11 C 0.000000 12 H 1.076508 0.000000 13 H 1.073874 1.809060 0.000000 14 C 2.416419 3.375796 2.709662 0.000000 15 H 3.377600 4.239219 3.758076 1.076046 0.000000 16 H 2.713826 3.760825 2.565873 1.074158 1.800079 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434702 0.004941 -0.262560 2 1 0 -1.850718 0.014603 -1.254608 3 6 0 -0.984919 1.205866 0.265246 4 1 0 -1.334517 2.120397 -0.182350 5 1 0 -0.802759 1.268031 1.321710 6 6 0 -0.980008 -1.209812 0.241813 7 1 0 -1.326498 -2.119228 -0.217261 8 1 0 -0.817764 -1.295252 1.300231 9 6 0 1.434775 0.005629 0.261815 10 1 0 1.851198 0.015903 1.253703 11 6 0 0.984092 1.206609 -0.265082 12 1 0 1.334217 2.120560 0.183221 13 1 0 0.802179 1.268997 -1.321595 14 6 0 0.980696 -1.209693 -0.241551 15 1 0 1.327452 -2.118506 0.218551 16 1 0 0.817600 -1.296736 -1.299682 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6041846 3.9662170 2.4387373 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1075073504 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000041 -0.003653 -0.003055 Ang= 0.55 deg. 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 canonical form, NReq=4724581. 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) = -231.618672658 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005223912 0.003860632 -0.001973130 2 1 -0.000334709 0.000197082 0.000130005 3 6 -0.003073800 -0.003006467 0.000409955 4 1 0.002529698 -0.000736068 -0.000113769 5 1 0.000235269 0.000050049 0.001176758 6 6 0.002294399 -0.005181438 -0.001312711 7 1 0.001235723 0.000440044 -0.000988998 8 1 -0.001071029 -0.000575845 -0.000016876 9 6 -0.005074144 -0.004052457 0.002236089 10 1 0.000327989 -0.000206740 -0.000186748 11 6 0.002523581 0.003144297 -0.002068456 12 1 -0.001971620 0.000793675 0.001713495 13 1 0.000620375 -0.000043533 0.001114500 14 6 -0.002768387 0.005152561 0.000473411 15 1 -0.001540010 -0.000432445 0.000134459 16 1 0.000842755 0.000596653 -0.000727982 ------------------------------------------------------------------- Cartesian Forces: Max 0.005223912 RMS 0.002174183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009355995 RMS 0.003513259 Search for a saddle point. Step number 7 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.23009 0.00462 0.00964 0.01169 0.01469 Eigenvalues --- 0.01481 0.01542 0.01962 0.02247 0.02520 Eigenvalues --- 0.03568 0.04046 0.05188 0.05760 0.06741 Eigenvalues --- 0.07057 0.08855 0.12109 0.12207 0.12512 Eigenvalues --- 0.13410 0.13758 0.14720 0.16057 0.17220 Eigenvalues --- 0.18734 0.25988 0.31512 0.34035 0.35157 Eigenvalues --- 0.36634 0.37780 0.39307 0.39411 0.39903 Eigenvalues --- 0.40028 0.40361 0.40511 0.48737 0.54483 Eigenvalues --- 0.65595 1.01499 Eigenvectors required to have negative eigenvalues: R15 R3 R2 R14 D12 1 -0.24567 -0.24294 0.22277 0.21923 -0.21821 D31 R6 D13 D16 D33 1 -0.21486 -0.21463 0.21390 -0.21066 0.20973 RFO step: Lambda0=1.402228500D-03 Lambda=-3.47606258D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04062091 RMS(Int)= 0.00091324 Iteration 2 RMS(Cart)= 0.00104159 RMS(Int)= 0.00053784 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00053784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03295 0.00034 0.00000 0.00008 0.00008 2.03303 R2 2.62060 -0.00237 0.00000 0.01092 0.01092 2.63152 R3 2.62989 0.00405 0.00000 -0.00331 -0.00331 2.62658 R4 2.03436 0.00151 0.00000 -0.00427 -0.00503 2.02932 R5 2.02929 -0.00264 0.00000 0.00399 0.00435 2.03364 R6 3.85349 -0.00625 0.00000 -0.08191 -0.08187 3.77162 R7 4.51790 0.00101 0.00000 0.05390 0.05317 4.57107 R8 4.85046 -0.00034 0.00000 0.03428 0.03511 4.88558 R9 4.51740 0.00101 0.00000 0.05440 0.05365 4.57105 R10 4.85098 -0.00034 0.00000 0.03140 0.03227 4.88324 R11 2.03340 0.00003 0.00000 0.00171 0.00171 2.03511 R12 2.02991 0.00036 0.00000 0.00112 0.00112 2.03104 R13 2.03298 0.00035 0.00000 0.00000 0.00000 2.03298 R14 2.62059 -0.00230 0.00000 0.01081 0.01081 2.63139 R15 2.62976 0.00405 0.00000 -0.00335 -0.00335 2.62641 R16 2.03431 0.00152 0.00000 -0.00411 -0.00488 2.02942 R17 2.02933 -0.00263 0.00000 0.00409 0.00445 2.03378 R18 2.03343 0.00002 0.00000 0.00163 0.00163 2.03506 R19 2.02987 0.00037 0.00000 0.00117 0.00117 2.03104 A1 2.05853 0.00379 0.00000 0.00346 0.00344 2.06197 A2 2.05827 0.00477 0.00000 0.00884 0.00881 2.06708 A3 2.10830 -0.00897 0.00000 -0.01635 -0.01638 2.09191 A4 2.06247 0.00767 0.00000 0.01246 0.01207 2.07454 A5 2.07098 -0.00157 0.00000 0.00956 0.00951 2.08050 A6 1.78699 -0.00822 0.00000 -0.02048 -0.02177 1.76521 A7 1.58349 -0.00417 0.00000 -0.01655 -0.01703 1.56646 A8 1.99869 -0.00374 0.00000 -0.04345 -0.04357 1.95511 A9 1.77739 -0.00070 0.00000 -0.01423 -0.01355 1.76384 A10 2.12311 0.00335 0.00000 0.06301 0.06262 2.18573 A11 1.29129 -0.00263 0.00000 -0.06656 -0.06613 1.22516 A12 2.06904 0.00133 0.00000 0.01455 0.01422 2.08325 A13 2.06676 -0.00039 0.00000 0.01666 0.01632 2.08308 A14 1.98427 -0.00056 0.00000 -0.00753 -0.00792 1.97634 A15 2.05764 0.00393 0.00000 0.00458 0.00456 2.06220 A16 2.05799 0.00482 0.00000 0.00976 0.00972 2.06771 A17 2.10930 -0.00915 0.00000 -0.01869 -0.01873 2.09057 A18 1.78716 -0.00824 0.00000 -0.02072 -0.02203 1.76513 A19 1.77834 -0.00075 0.00000 -0.01704 -0.01635 1.76199 A20 1.58377 -0.00422 0.00000 -0.01724 -0.01774 1.56603 A21 2.12344 0.00335 0.00000 0.06262 0.06221 2.18566 A22 2.06160 0.00772 0.00000 0.01430 0.01391 2.07551 A23 2.07051 -0.00149 0.00000 0.01090 0.01089 2.08140 A24 1.99927 -0.00383 0.00000 -0.04484 -0.04488 1.95439 A25 1.29077 -0.00260 0.00000 -0.06564 -0.06520 1.22557 A26 2.06892 0.00134 0.00000 0.01515 0.01484 2.08376 A27 2.06761 -0.00050 0.00000 0.01527 0.01496 2.08257 A28 1.98416 -0.00051 0.00000 -0.00758 -0.00794 1.97622 D1 0.32552 -0.00160 0.00000 0.03068 0.03076 0.35628 D2 2.87385 0.00135 0.00000 -0.02176 -0.02193 2.85192 D3 -1.60911 0.00129 0.00000 0.05597 0.05638 -1.55272 D4 -1.18891 0.00185 0.00000 0.04762 0.04726 -1.14165 D5 3.10022 -0.00173 0.00000 0.02035 0.02044 3.12066 D6 -0.63464 0.00121 0.00000 -0.03210 -0.03224 -0.66688 D7 1.16559 0.00115 0.00000 0.04564 0.04607 1.21166 D8 1.58579 0.00172 0.00000 0.03728 0.03694 1.62273 D9 -0.33012 0.00121 0.00000 0.01195 0.01203 -0.31809 D10 -2.85263 0.00073 0.00000 -0.02560 -0.02570 -2.87833 D11 -3.10487 0.00154 0.00000 0.02338 0.02349 -3.08138 D12 0.65581 0.00107 0.00000 -0.01417 -0.01424 0.64156 D13 2.23680 -0.00715 0.00000 0.02933 0.03055 2.26735 D14 -1.47723 -0.00059 0.00000 -0.00372 -0.00190 -1.47913 D15 0.30435 -0.00256 0.00000 -0.00677 -0.00702 0.29733 D16 -0.96140 0.00936 0.00000 -0.03320 -0.03269 -0.99409 D17 -3.10198 0.00441 0.00000 -0.03402 -0.03343 -3.13541 D18 -3.10249 0.00443 0.00000 -0.03324 -0.03256 -3.13505 D19 1.04011 -0.00051 0.00000 -0.03406 -0.03330 1.00680 D20 -1.60967 0.00132 0.00000 0.05809 0.05852 -1.55114 D21 -1.18934 0.00186 0.00000 0.04940 0.04905 -1.14029 D22 0.32584 -0.00161 0.00000 0.03006 0.03011 0.35595 D23 2.87302 0.00137 0.00000 -0.01959 -0.01977 2.85325 D24 1.16444 0.00120 0.00000 0.04711 0.04756 1.21200 D25 1.58476 0.00174 0.00000 0.03842 0.03809 1.62286 D26 3.09995 -0.00173 0.00000 0.01908 0.01915 3.11910 D27 -0.63606 0.00125 0.00000 -0.03057 -0.03073 -0.66679 D28 -0.32924 0.00118 0.00000 0.01071 0.01078 -0.31846 D29 -2.85281 0.00080 0.00000 -0.02553 -0.02563 -2.87844 D30 -3.10328 0.00148 0.00000 0.02276 0.02285 -3.08042 D31 0.65634 0.00110 0.00000 -0.01349 -0.01356 0.64279 D32 0.30473 -0.00260 0.00000 -0.00783 -0.00813 0.29661 D33 2.23745 -0.00719 0.00000 0.02810 0.02938 2.26683 D34 -1.47815 -0.00055 0.00000 -0.00121 0.00060 -1.47755 Item Value Threshold Converged? Maximum Force 0.009356 0.000450 NO RMS Force 0.003513 0.000300 NO Maximum Displacement 0.140441 0.001800 NO RMS Displacement 0.041302 0.001200 NO Predicted change in Energy=-1.159251D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.556045 0.447561 0.011376 2 1 0 -1.987847 1.418520 0.179309 3 6 0 -0.660795 -0.045625 0.957138 4 1 0 -0.674237 0.367225 1.948388 5 1 0 -0.426375 -1.095932 0.960656 6 6 0 -1.539706 -0.054322 -1.284672 7 1 0 -2.196849 0.371366 -2.024093 8 1 0 -1.344099 -1.099293 -1.442535 9 6 0 1.081703 0.148136 -1.023260 10 1 0 1.520676 -0.823111 -1.169340 11 6 0 1.066940 0.675428 0.265431 12 1 0 1.755536 0.288194 0.992891 13 1 0 0.887315 1.727859 0.401069 14 6 0 0.180242 0.617191 -1.971414 15 1 0 0.158796 0.165921 -2.948976 16 1 0 -0.079394 1.660101 -1.980174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075832 0.000000 3 C 1.392541 2.123630 0.000000 4 H 2.129802 2.441400 1.073873 0.000000 5 H 2.135336 3.061237 1.076156 1.782660 0.000000 6 C 1.389926 2.124461 2.407960 3.373339 2.714030 7 H 2.135315 2.448508 3.379509 4.254288 3.767794 8 H 2.133432 3.063359 2.708422 3.754696 2.572461 9 C 2.849182 3.533013 2.644961 3.458615 2.785306 10 H 3.531984 4.376471 3.144076 3.994343 2.898677 11 C 2.645094 3.145048 1.995857 2.441113 2.418894 12 H 3.457650 3.994054 2.439543 2.612091 2.584102 13 H 2.785863 2.900245 2.418905 2.585337 3.164288 14 C 2.641008 3.157268 3.118186 4.019635 3.449611 15 H 3.432737 3.995403 3.996775 4.971785 4.149690 16 H 2.759896 2.892044 3.446060 4.178393 4.045318 6 7 8 9 10 6 C 0.000000 7 H 1.076935 0.000000 8 H 1.074778 1.796728 0.000000 9 C 2.642179 3.435171 2.759779 0.000000 10 H 3.157575 3.997170 2.890994 1.075806 0.000000 11 C 3.119289 3.998336 3.446722 1.392473 2.123692 12 H 4.020353 4.972973 4.179014 2.130383 2.442417 13 H 3.450844 4.151331 4.046093 2.135890 3.061827 14 C 1.969966 2.390348 2.355769 1.389835 2.124749 15 H 2.388163 2.539031 2.475646 2.135522 2.449491 16 H 2.357007 2.479190 3.082660 2.133042 3.063335 11 12 13 14 15 11 C 0.000000 12 H 1.073924 0.000000 13 H 1.076231 1.782329 0.000000 14 C 2.406887 3.372966 2.713340 0.000000 15 H 3.378866 4.254744 3.767385 1.076909 0.000000 16 H 2.706733 3.753427 2.570882 1.074778 1.796632 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395581 0.018653 -0.284260 2 1 0 -1.763748 0.034550 -1.295010 3 6 0 -0.945972 1.214463 0.269870 4 1 0 -1.270776 2.141406 -0.164273 5 1 0 -0.829821 1.287641 1.337234 6 6 0 -0.968422 -1.193270 0.245525 7 1 0 -1.276307 -2.112465 -0.223599 8 1 0 -0.830572 -1.284648 1.307501 9 6 0 1.395997 -0.014674 0.284790 10 1 0 1.763049 -0.007601 1.296018 11 6 0 0.975349 1.191258 -0.269974 12 1 0 1.320414 2.110945 0.164099 13 1 0 0.860965 1.267640 -1.337380 14 6 0 0.939150 -1.215235 -0.245854 15 1 0 1.222970 -2.142276 0.222945 16 1 0 0.800701 -1.302368 -1.308111 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5877903 4.1402472 2.5169415 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8385914425 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.000048 0.004683 0.006106 Ang= -0.88 deg. 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 canonical form, NReq=4724691. 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) = -231.618258352 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001219986 -0.002663183 0.001939824 2 1 -0.000372832 -0.000399157 -0.000123832 3 6 -0.004021391 0.001606119 0.002178416 4 1 0.000008079 0.002996831 0.001408295 5 1 0.002248918 0.001336767 -0.003695728 6 6 -0.002851961 0.000849238 -0.001746197 7 1 -0.001773277 -0.000441459 0.001829822 8 1 -0.000568323 -0.000143792 0.001633958 9 6 0.002042543 0.002740258 0.000626162 10 1 0.000194207 0.000398176 -0.000371094 11 6 0.004440867 -0.001627163 -0.000691386 12 1 0.001065714 -0.002961272 0.000987446 13 1 -0.004147512 -0.001449225 -0.001259181 14 6 0.000844074 -0.000910552 -0.003590386 15 1 0.002678647 0.000508570 0.000059731 16 1 0.001432232 0.000159843 0.000814150 ------------------------------------------------------------------- Cartesian Forces: Max 0.004440867 RMS 0.001941101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011385841 RMS 0.003942250 Search for a saddle point. Step number 8 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.25382 -0.00618 0.00962 0.01191 0.01467 Eigenvalues --- 0.01484 0.01534 0.01991 0.02240 0.02519 Eigenvalues --- 0.03605 0.04371 0.05228 0.05643 0.06711 Eigenvalues --- 0.07769 0.08722 0.12198 0.12381 0.12843 Eigenvalues --- 0.13315 0.13613 0.15020 0.16034 0.17187 Eigenvalues --- 0.22614 0.25978 0.31023 0.33848 0.35146 Eigenvalues --- 0.36626 0.37922 0.39307 0.39557 0.39904 Eigenvalues --- 0.40028 0.40361 0.40524 0.48729 0.54487 Eigenvalues --- 0.65574 1.03674 Eigenvectors required to have negative eigenvalues: D13 D16 R15 D33 R3 1 0.23902 -0.23805 -0.23526 0.23482 -0.23283 R6 R2 R14 A3 D12 1 -0.22922 0.21982 0.21639 0.19320 -0.19069 RFO step: Lambda0=6.315498680D-04 Lambda=-6.20280504D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.03341792 RMS(Int)= 0.00094531 Iteration 2 RMS(Cart)= 0.00099459 RMS(Int)= 0.00040133 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00040133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03303 -0.00023 0.00000 -0.00009 -0.00009 2.03294 R2 2.63152 0.00097 0.00000 0.00146 0.00146 2.63298 R3 2.62658 -0.00176 0.00000 -0.01361 -0.01361 2.61297 R4 2.02932 0.00010 0.00000 -0.00337 -0.00341 2.02591 R5 2.03364 0.00177 0.00000 -0.00710 -0.00679 2.02685 R6 3.77162 0.01008 0.00000 0.01236 0.01165 3.78327 R7 4.57107 0.00029 0.00000 -0.09009 -0.08998 4.48109 R8 4.88558 -0.00142 0.00000 -0.16649 -0.16645 4.71913 R9 4.57105 0.00034 0.00000 -0.08810 -0.08798 4.48307 R10 4.88324 -0.00142 0.00000 -0.15979 -0.15972 4.72352 R11 2.03511 -0.00035 0.00000 -0.00133 -0.00133 2.03378 R12 2.03104 -0.00020 0.00000 -0.00158 -0.00158 2.02946 R13 2.03298 -0.00023 0.00000 -0.00009 -0.00009 2.03289 R14 2.63139 0.00126 0.00000 0.00147 0.00147 2.63286 R15 2.62641 -0.00144 0.00000 -0.01377 -0.01377 2.61263 R16 2.02942 0.00009 0.00000 -0.00316 -0.00322 2.02621 R17 2.03378 0.00172 0.00000 -0.00708 -0.00674 2.02704 R18 2.03506 -0.00032 0.00000 -0.00135 -0.00135 2.03371 R19 2.03104 -0.00020 0.00000 -0.00160 -0.00160 2.02944 A1 2.06197 -0.00300 0.00000 -0.00360 -0.00390 2.05807 A2 2.06708 -0.00323 0.00000 0.00100 0.00072 2.06780 A3 2.09191 0.00741 0.00000 0.01664 0.01636 2.10827 A4 2.07454 -0.00557 0.00000 -0.00458 -0.00497 2.06957 A5 2.08050 -0.00227 0.00000 0.02431 0.02395 2.10445 A6 1.76521 0.01124 0.00000 0.00950 0.00924 1.77446 A7 1.56646 0.00794 0.00000 0.02899 0.02981 1.59626 A8 1.95511 0.00512 0.00000 0.01529 0.01419 1.96930 A9 1.76384 -0.00143 0.00000 -0.01152 -0.01165 1.75220 A10 2.18573 -0.00458 0.00000 -0.05040 -0.05136 2.13437 A11 1.22516 0.00393 0.00000 0.06919 0.06906 1.29421 A12 2.08325 -0.00184 0.00000 0.00813 0.00785 2.09110 A13 2.08308 -0.00179 0.00000 0.00653 0.00625 2.08933 A14 1.97634 0.00167 0.00000 0.00730 0.00698 1.98332 A15 2.06220 -0.00322 0.00000 -0.00392 -0.00424 2.05795 A16 2.06771 -0.00353 0.00000 0.00114 0.00085 2.06855 A17 2.09057 0.00801 0.00000 0.01734 0.01704 2.10761 A18 1.76513 0.01139 0.00000 0.00907 0.00886 1.77399 A19 1.76199 -0.00142 0.00000 -0.00919 -0.00936 1.75263 A20 1.56603 0.00810 0.00000 0.02843 0.02924 1.59527 A21 2.18566 -0.00460 0.00000 -0.05191 -0.05284 2.13282 A22 2.07551 -0.00563 0.00000 -0.00531 -0.00570 2.06981 A23 2.08140 -0.00238 0.00000 0.02551 0.02515 2.10655 A24 1.95439 0.00521 0.00000 0.01430 0.01323 1.96762 A25 1.22557 0.00393 0.00000 0.07028 0.07018 1.29574 A26 2.08376 -0.00196 0.00000 0.00811 0.00783 2.09159 A27 2.08257 -0.00168 0.00000 0.00654 0.00626 2.08884 A28 1.97622 0.00167 0.00000 0.00725 0.00693 1.98316 D1 0.35628 0.00235 0.00000 -0.06728 -0.06728 0.28900 D2 2.85192 -0.00033 0.00000 -0.00380 -0.00386 2.84806 D3 -1.55272 -0.00101 0.00000 -0.05770 -0.05719 -1.60992 D4 -1.14165 -0.00125 0.00000 -0.03329 -0.03372 -1.17537 D5 3.12066 0.00505 0.00000 -0.02638 -0.02639 3.09428 D6 -0.66688 0.00237 0.00000 0.03710 0.03703 -0.62985 D7 1.21166 0.00168 0.00000 -0.01680 -0.01630 1.19536 D8 1.62273 0.00144 0.00000 0.00761 0.00717 1.62990 D9 -0.31809 -0.00077 0.00000 0.04197 0.04209 -0.27600 D10 -2.87833 0.00237 0.00000 -0.00167 -0.00169 -2.88002 D11 -3.08138 -0.00353 0.00000 0.00192 0.00194 -3.07944 D12 0.64156 -0.00039 0.00000 -0.04172 -0.04184 0.59972 D13 2.26735 0.00918 0.00000 -0.03171 -0.03239 2.23496 D14 -1.47913 0.00317 0.00000 0.02050 0.02073 -1.45840 D15 0.29733 0.00352 0.00000 -0.05462 -0.05381 0.24352 D16 -0.99409 -0.00417 0.00000 0.05603 0.05558 -0.93851 D17 -3.13541 -0.00165 0.00000 0.06183 0.06197 -3.07344 D18 -3.13505 -0.00167 0.00000 0.06171 0.06187 -3.07319 D19 1.00680 0.00085 0.00000 0.06751 0.06826 1.07506 D20 -1.55114 -0.00108 0.00000 -0.06015 -0.05963 -1.61077 D21 -1.14029 -0.00130 0.00000 -0.03615 -0.03656 -1.17685 D22 0.35595 0.00239 0.00000 -0.06748 -0.06748 0.28846 D23 2.85325 -0.00043 0.00000 -0.00495 -0.00502 2.84823 D24 1.21200 0.00173 0.00000 -0.01791 -0.01740 1.19460 D25 1.62286 0.00151 0.00000 0.00610 0.00567 1.62852 D26 3.11910 0.00520 0.00000 -0.02524 -0.02526 3.09384 D27 -0.66679 0.00238 0.00000 0.03730 0.03721 -0.62958 D28 -0.31846 -0.00083 0.00000 0.04370 0.04382 -0.27464 D29 -2.87844 0.00236 0.00000 0.00019 0.00018 -2.87825 D30 -3.08042 -0.00372 0.00000 0.00239 0.00240 -3.07802 D31 0.64279 -0.00054 0.00000 -0.04111 -0.04124 0.60155 D32 0.29661 0.00355 0.00000 -0.05412 -0.05330 0.24331 D33 2.26683 0.00934 0.00000 -0.03227 -0.03298 2.23384 D34 -1.47755 0.00317 0.00000 0.01903 0.01922 -1.45834 Item Value Threshold Converged? Maximum Force 0.011386 0.000450 NO RMS Force 0.003942 0.000300 NO Maximum Displacement 0.128976 0.001800 NO RMS Displacement 0.033319 0.001200 NO Predicted change in Energy=-1.295105D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559159 0.448819 -0.000302 2 1 0 -2.019714 1.407256 0.162784 3 6 0 -0.671130 -0.020977 0.965111 4 1 0 -0.679706 0.435340 1.935176 5 1 0 -0.395770 -1.057161 0.995006 6 6 0 -1.549258 -0.068203 -1.282689 7 1 0 -2.202313 0.345520 -2.031440 8 1 0 -1.321295 -1.106375 -1.436270 9 6 0 1.075918 0.147015 -1.033538 10 1 0 1.534270 -0.811247 -1.203542 11 6 0 1.080229 0.650800 0.265433 12 1 0 1.752880 0.219943 0.980669 13 1 0 0.888170 1.689786 0.450448 14 6 0 0.188074 0.630685 -1.976530 15 1 0 0.157352 0.190879 -2.958274 16 1 0 -0.092687 1.667141 -1.960250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075783 0.000000 3 C 1.393315 2.121852 0.000000 4 H 2.125958 2.425204 1.072066 0.000000 5 H 2.147578 3.066454 1.072564 1.786644 0.000000 6 C 1.382724 2.118419 2.413699 3.371102 2.737968 7 H 2.133035 2.444432 3.384990 4.249758 3.793480 8 H 2.130073 3.059919 2.714301 3.762336 2.601946 9 C 2.846453 3.549976 2.659887 3.461014 2.780449 10 H 3.550332 4.406745 3.192393 4.038220 2.935838 11 C 2.660410 3.192555 2.002022 2.435536 2.372336 12 H 3.461834 4.038702 2.436003 2.622014 2.499579 13 H 2.780755 2.935705 2.371289 2.497257 3.080709 14 C 2.644121 3.170813 3.133073 4.011564 3.466947 15 H 3.429656 3.995021 4.015497 4.970541 4.182340 16 H 2.734272 2.878931 3.426671 4.127502 4.030784 6 7 8 9 10 6 C 0.000000 7 H 1.076232 0.000000 8 H 1.073944 1.799561 0.000000 9 C 2.645741 3.432493 2.734924 0.000000 10 H 3.172779 3.998197 2.880193 1.075757 0.000000 11 C 3.134940 4.017948 3.427940 1.393250 2.121703 12 H 4.013718 4.973140 4.129317 2.126177 2.425267 13 H 3.469200 4.185440 4.032364 2.148862 3.067294 14 C 1.997044 2.407963 2.363779 1.382547 2.118707 15 H 2.405666 2.539872 2.487119 2.133142 2.445249 16 H 2.364764 2.490436 3.078380 2.129604 3.059739 11 12 13 14 15 11 C 0.000000 12 H 1.072222 0.000000 13 H 1.072665 1.785861 0.000000 14 C 2.413036 3.370808 2.738987 0.000000 15 H 3.384600 4.249921 3.794760 1.076194 0.000000 16 H 2.713364 3.761582 2.602702 1.073934 1.799422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396249 0.020693 -0.274165 2 1 0 -1.798750 0.025335 -1.271803 3 6 0 -0.943430 1.228661 0.252236 4 1 0 -1.248100 2.140830 -0.221525 5 1 0 -0.787656 1.339674 1.307605 6 6 0 -0.987261 -1.184600 0.266132 7 1 0 -1.300810 -2.108471 -0.188209 8 1 0 -0.812231 -1.262111 1.322878 9 6 0 1.396296 -0.036327 0.274227 10 1 0 1.799158 -0.048218 1.271631 11 6 0 0.993660 1.189293 -0.251971 12 1 0 1.335635 2.088336 0.221772 13 1 0 0.841314 1.308760 -1.307020 14 6 0 0.937086 -1.223037 -0.266404 15 1 0 1.210565 -2.159607 0.187732 16 1 0 0.760265 -1.292627 -1.323392 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5805563 4.1204896 2.4999684 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.6384200282 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000094 -0.002737 0.004265 Ang= -0.58 deg. 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 canonical form, NReq=4724663. 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) = -231.618457698 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003771977 -0.003262539 0.006299698 2 1 0.000554040 0.000200137 -0.000500378 3 6 0.001554425 0.002689457 -0.002058285 4 1 -0.000912050 0.001698095 0.003015707 5 1 -0.002128622 -0.001873191 -0.002561765 6 6 -0.001309802 -0.000678649 -0.003609519 7 1 -0.002165454 -0.000505091 0.001929264 8 1 -0.001195022 -0.000427331 0.001429314 9 6 0.006996486 0.003434662 0.002030042 10 1 -0.000782967 -0.000224777 0.000007199 11 6 -0.002469614 -0.002769642 0.000025928 12 1 0.002671457 -0.001695010 0.001524323 13 1 -0.000206144 0.001763690 -0.003641424 14 6 -0.001627621 0.000642810 -0.003968266 15 1 0.003056313 0.000574528 -0.000150954 16 1 0.001736553 0.000432852 0.000229115 ------------------------------------------------------------------- Cartesian Forces: Max 0.006996486 RMS 0.002388282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011920198 RMS 0.004017986 Search for a saddle point. Step number 9 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.25917 -0.00139 0.00965 0.01269 0.01473 Eigenvalues --- 0.01547 0.01573 0.02053 0.02378 0.02530 Eigenvalues --- 0.03643 0.04716 0.05231 0.05813 0.06783 Eigenvalues --- 0.08538 0.08831 0.12218 0.12517 0.12896 Eigenvalues --- 0.13396 0.13769 0.15186 0.16108 0.17156 Eigenvalues --- 0.22554 0.26009 0.31433 0.34091 0.35126 Eigenvalues --- 0.36645 0.38373 0.39307 0.39667 0.39922 Eigenvalues --- 0.40028 0.40362 0.40546 0.48743 0.54510 Eigenvalues --- 0.65604 1.06730 Eigenvectors required to have negative eigenvalues: D16 D13 R15 R3 D33 1 -0.23146 0.23119 -0.23073 -0.22851 0.22677 R6 D12 D31 R2 R14 1 -0.22162 -0.21944 -0.21679 0.21350 0.21015 RFO step: Lambda0=5.862682597D-04 Lambda=-2.49329882D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.786 Iteration 1 RMS(Cart)= 0.11127553 RMS(Int)= 0.00829184 Iteration 2 RMS(Cart)= 0.01510566 RMS(Int)= 0.00155425 Iteration 3 RMS(Cart)= 0.00010836 RMS(Int)= 0.00155345 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00155345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03294 -0.00013 0.00000 0.00094 0.00094 2.03387 R2 2.63298 -0.00039 0.00000 -0.00029 -0.00029 2.63269 R3 2.61297 0.00080 0.00000 0.01155 0.01155 2.62452 R4 2.02591 0.00045 0.00000 0.01136 0.01267 2.03858 R5 2.02685 0.00177 0.00000 0.00454 0.00454 2.03139 R6 3.78327 0.00888 0.00000 -0.08550 -0.08831 3.69497 R7 4.48109 0.00184 0.00000 -0.03245 -0.03262 4.44847 R8 4.71913 -0.00015 0.00000 -0.12700 -0.12625 4.59288 R9 4.48307 0.00193 0.00000 -0.03301 -0.03326 4.44980 R10 4.72352 -0.00024 0.00000 -0.12763 -0.12687 4.59665 R11 2.03378 -0.00022 0.00000 -0.00022 -0.00022 2.03356 R12 2.02946 -0.00004 0.00000 0.00247 0.00247 2.03193 R13 2.03289 -0.00013 0.00000 0.00098 0.00098 2.03387 R14 2.63286 -0.00006 0.00000 0.00019 0.00019 2.63305 R15 2.61263 0.00120 0.00000 0.01224 0.01224 2.62487 R16 2.02621 0.00044 0.00000 0.01102 0.01232 2.03853 R17 2.02704 0.00171 0.00000 0.00436 0.00432 2.03136 R18 2.03371 -0.00018 0.00000 -0.00010 -0.00010 2.03361 R19 2.02944 -0.00003 0.00000 0.00245 0.00245 2.03189 A1 2.05807 -0.00272 0.00000 -0.00326 -0.00336 2.05471 A2 2.06780 -0.00258 0.00000 -0.00818 -0.00826 2.05954 A3 2.10827 0.00620 0.00000 0.00409 0.00401 2.11228 A4 2.06957 -0.00504 0.00000 -0.01627 -0.01737 2.05220 A5 2.10445 -0.00318 0.00000 -0.05233 -0.05524 2.04921 A6 1.77446 0.01173 0.00000 0.06133 0.06391 1.83837 A7 1.59626 0.00859 0.00000 0.11672 0.11969 1.71596 A8 1.96930 0.00476 0.00000 0.01990 0.01967 1.98897 A9 1.75220 -0.00178 0.00000 0.00141 -0.00116 1.75104 A10 2.13437 -0.00295 0.00000 0.01352 0.01104 2.14541 A11 1.29421 0.00261 0.00000 0.02394 0.02057 1.31478 A12 2.09110 -0.00222 0.00000 -0.01388 -0.01419 2.07691 A13 2.08933 -0.00138 0.00000 -0.00619 -0.00650 2.08284 A14 1.98332 0.00150 0.00000 -0.00046 -0.00082 1.98250 A15 2.05795 -0.00294 0.00000 -0.00268 -0.00276 2.05520 A16 2.06855 -0.00288 0.00000 -0.00902 -0.00908 2.05947 A17 2.10761 0.00677 0.00000 0.00502 0.00495 2.11256 A18 1.77399 0.01192 0.00000 0.06267 0.06532 1.83931 A19 1.75263 -0.00182 0.00000 0.00219 -0.00039 1.75224 A20 1.59527 0.00883 0.00000 0.11878 0.12183 1.71710 A21 2.13282 -0.00297 0.00000 0.01401 0.01163 2.14445 A22 2.06981 -0.00506 0.00000 -0.01654 -0.01775 2.05206 A23 2.10655 -0.00336 0.00000 -0.05492 -0.05786 2.04870 A24 1.96762 0.00490 0.00000 0.02146 0.02111 1.98873 A25 1.29574 0.00261 0.00000 0.02312 0.01978 1.31553 A26 2.09159 -0.00237 0.00000 -0.01520 -0.01553 2.07606 A27 2.08884 -0.00127 0.00000 -0.00616 -0.00650 2.08234 A28 1.98316 0.00150 0.00000 0.00000 -0.00038 1.98277 D1 0.28900 0.00355 0.00000 -0.03050 -0.03194 0.25707 D2 2.84806 -0.00148 0.00000 -0.11607 -0.11423 2.73383 D3 -1.60992 0.00015 0.00000 -0.06524 -0.06452 -1.67444 D4 -1.17537 -0.00013 0.00000 -0.03427 -0.03536 -1.21074 D5 3.09428 0.00598 0.00000 -0.05648 -0.05793 3.03635 D6 -0.62985 0.00096 0.00000 -0.14205 -0.14022 -0.77007 D7 1.19536 0.00259 0.00000 -0.09122 -0.09051 1.10485 D8 1.62990 0.00231 0.00000 -0.06025 -0.06135 1.56855 D9 -0.27600 -0.00119 0.00000 -0.05329 -0.05318 -0.32918 D10 -2.88002 0.00274 0.00000 -0.01052 -0.01058 -2.89060 D11 -3.07944 -0.00362 0.00000 -0.02811 -0.02805 -3.10750 D12 0.59972 0.00031 0.00000 0.01466 0.01455 0.61427 D13 2.23496 0.01106 0.00000 0.04105 0.03815 2.27311 D14 -1.45840 0.00344 0.00000 -0.04951 -0.05155 -1.50994 D15 0.24352 0.00392 0.00000 -0.09709 -0.09970 0.14382 D16 -0.93851 -0.00285 0.00000 0.18505 0.18306 -0.75545 D17 -3.07344 -0.00088 0.00000 0.18029 0.17843 -2.89502 D18 -3.07319 -0.00085 0.00000 0.18077 0.17891 -2.89428 D19 1.07506 0.00112 0.00000 0.17601 0.17428 1.24934 D20 -1.61077 0.00012 0.00000 -0.06706 -0.06637 -1.67715 D21 -1.17685 -0.00014 0.00000 -0.03552 -0.03664 -1.21350 D22 0.28846 0.00358 0.00000 -0.03059 -0.03208 0.25638 D23 2.84823 -0.00157 0.00000 -0.11848 -0.11652 2.73171 D24 1.19460 0.00266 0.00000 -0.09096 -0.09030 1.10430 D25 1.62852 0.00240 0.00000 -0.05942 -0.06057 1.56796 D26 3.09384 0.00612 0.00000 -0.05450 -0.05600 3.03784 D27 -0.62958 0.00097 0.00000 -0.14239 -0.14044 -0.77002 D28 -0.27464 -0.00127 0.00000 -0.05365 -0.05353 -0.32818 D29 -2.87825 0.00272 0.00000 -0.00936 -0.00942 -2.88768 D30 -3.07802 -0.00383 0.00000 -0.03082 -0.03075 -3.10878 D31 0.60155 0.00016 0.00000 0.01348 0.01336 0.61491 D32 0.24331 0.00395 0.00000 -0.09647 -0.09908 0.14423 D33 2.23384 0.01126 0.00000 0.04287 0.03995 2.27379 D34 -1.45834 0.00350 0.00000 -0.05021 -0.05227 -1.51061 Item Value Threshold Converged? Maximum Force 0.011920 0.000450 NO RMS Force 0.004018 0.000300 NO Maximum Displacement 0.350379 0.001800 NO RMS Displacement 0.109794 0.001200 NO Predicted change in Energy=-1.341497D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.581209 0.423466 -0.016362 2 1 0 -2.073221 1.375556 0.082760 3 6 0 -0.669922 0.058755 0.972291 4 1 0 -0.681862 0.619266 1.893937 5 1 0 -0.473655 -0.990178 1.101801 6 6 0 -1.546657 -0.164890 -1.273944 7 1 0 -2.245638 0.163979 -2.023142 8 1 0 -1.276372 -1.201777 -1.363226 9 6 0 1.079640 0.171765 -1.061527 10 1 0 1.519126 -0.780980 -1.301325 11 6 0 1.083155 0.570332 0.273596 12 1 0 1.727393 0.034530 0.952977 13 1 0 1.016480 1.624112 0.475139 14 6 0 0.190642 0.727634 -1.972613 15 1 0 0.196413 0.373144 -2.988674 16 1 0 -0.078450 1.764507 -1.879894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076279 0.000000 3 C 1.393159 2.120018 0.000000 4 H 2.120473 2.405871 1.078771 0.000000 5 H 2.115503 3.032120 1.074967 1.805863 0.000000 6 C 1.388837 2.119172 2.421622 3.376128 2.734337 7 H 2.129780 2.435667 3.386232 4.242192 3.773231 8 H 2.132693 3.060799 2.722381 3.778723 2.601054 9 C 2.869816 3.563571 2.685173 3.469570 2.905654 10 H 3.565656 4.412630 3.265948 4.124893 3.128890 11 C 2.684117 3.263053 1.955291 2.396495 2.354734 12 H 3.469545 4.123142 2.397515 2.651760 2.432445 13 H 2.903638 3.124419 2.354029 2.430446 3.073714 14 C 2.656858 3.125610 3.140132 3.965252 3.583879 15 H 3.463685 3.948389 4.066770 4.967075 4.363441 16 H 2.743980 2.825315 3.375557 3.989672 4.078601 6 7 8 9 10 6 C 0.000000 7 H 1.076116 0.000000 8 H 1.075249 1.800071 0.000000 9 C 2.656293 3.461537 2.743799 0.000000 10 H 3.127195 3.948090 2.827669 1.076278 0.000000 11 C 3.138685 4.064602 3.374451 1.393349 2.120493 12 H 3.964638 4.965785 3.989468 2.120530 2.406306 13 H 3.581828 4.360597 4.077058 2.115336 3.031987 14 C 2.074354 2.501143 2.499221 1.389023 2.119296 15 H 2.503612 2.634315 2.700288 2.129445 2.434896 16 H 2.499076 2.697946 3.240495 2.132540 3.060474 11 12 13 14 15 11 C 0.000000 12 H 1.078743 0.000000 13 H 1.074950 1.805685 0.000000 14 C 2.422143 3.376548 2.734442 0.000000 15 H 3.386384 4.242072 3.772987 1.076139 0.000000 16 H 2.722664 3.778763 2.600916 1.075228 1.800232 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407943 -0.041275 -0.275361 2 1 0 -1.798568 -0.119622 -1.275186 3 6 0 -0.975794 1.211161 0.155387 4 1 0 -1.272419 2.069424 -0.426976 5 1 0 -0.953325 1.389386 1.215238 6 6 0 -0.967866 -1.202960 0.345678 7 1 0 -1.297592 -2.154433 -0.033801 8 1 0 -0.794157 -1.199717 1.406798 9 6 0 1.408477 -0.018089 0.275167 10 1 0 1.803193 -0.089845 1.273879 11 6 0 0.954601 1.226967 -0.155242 12 1 0 1.238261 2.090196 0.426186 13 1 0 0.928361 1.404271 -1.215144 14 6 0 0.987933 -1.187472 -0.345375 15 1 0 1.335761 -2.132575 0.033927 16 1 0 0.814038 -1.187080 -1.406448 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5677416 4.0405636 2.4772731 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6306098011 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 0.000171 0.005122 -0.014435 Ang= 1.76 deg. 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 canonical form, NReq=4724633. 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) = -231.616689093 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006450117 0.002003312 -0.014901406 2 1 0.000420041 0.000278670 -0.001668653 3 6 0.011292975 -0.003245859 0.003500564 4 1 -0.001527887 -0.003625912 0.000210030 5 1 0.002050735 -0.000337692 0.001006995 6 6 -0.012865753 0.006611141 0.013909276 7 1 0.000891850 0.001089183 -0.000400153 8 1 0.005680018 0.002795352 -0.001671847 9 6 -0.005391100 -0.002342863 -0.015190009 10 1 -0.001512373 -0.000361936 -0.000857640 11 6 -0.005802030 0.003461166 0.009953348 12 1 0.001177117 0.003557597 -0.000943361 13 1 -0.000810473 0.000403687 0.002142271 14 6 0.019259825 -0.006394441 0.001856667 15 1 -0.001067313 -0.001110865 0.000359631 16 1 -0.005345514 -0.002780540 0.002694288 ------------------------------------------------------------------- Cartesian Forces: Max 0.019259825 RMS 0.006097208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015792554 RMS 0.005393275 Search for a saddle point. Step number 10 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.25432 0.00256 0.00964 0.01280 0.01467 Eigenvalues --- 0.01526 0.01583 0.02211 0.02512 0.02605 Eigenvalues --- 0.03606 0.04701 0.05264 0.05781 0.06684 Eigenvalues --- 0.08642 0.08792 0.12199 0.12634 0.12946 Eigenvalues --- 0.13313 0.13651 0.15112 0.16071 0.17163 Eigenvalues --- 0.23118 0.25985 0.31247 0.34185 0.35050 Eigenvalues --- 0.36565 0.38304 0.39307 0.39659 0.39914 Eigenvalues --- 0.40027 0.40361 0.40542 0.48736 0.54504 Eigenvalues --- 0.65586 1.06509 Eigenvectors required to have negative eigenvalues: R6 D13 D33 R15 R3 1 0.25166 -0.23805 -0.23412 0.22428 0.22224 D12 R2 D31 R14 A3 1 0.21253 -0.21074 0.21010 -0.20756 -0.19033 RFO step: Lambda0=4.335376718D-03 Lambda=-7.35950280D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07465334 RMS(Int)= 0.00363697 Iteration 2 RMS(Cart)= 0.00704203 RMS(Int)= 0.00104156 Iteration 3 RMS(Cart)= 0.00002663 RMS(Int)= 0.00104148 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00104148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03387 -0.00010 0.00000 -0.00052 -0.00052 2.03336 R2 2.63269 0.01476 0.00000 -0.00344 -0.00344 2.62925 R3 2.62452 -0.01532 0.00000 -0.00230 -0.00230 2.62222 R4 2.03858 -0.00308 0.00000 -0.00661 -0.00564 2.03294 R5 2.03139 0.00377 0.00000 -0.00251 -0.00226 2.02913 R6 3.69497 0.00326 0.00000 0.11033 0.10869 3.80366 R7 4.44847 -0.00285 0.00000 0.03795 0.03776 4.48623 R8 4.59288 0.00040 0.00000 0.13507 0.13540 4.72828 R9 4.44980 -0.00289 0.00000 0.03712 0.03690 4.48670 R10 4.59665 0.00039 0.00000 0.13300 0.13335 4.73000 R11 2.03356 0.00003 0.00000 -0.00023 -0.00023 2.03333 R12 2.03193 -0.00113 0.00000 -0.00188 -0.00188 2.03004 R13 2.03387 -0.00011 0.00000 -0.00053 -0.00053 2.03334 R14 2.63305 0.01437 0.00000 -0.00377 -0.00377 2.62928 R15 2.62487 -0.01556 0.00000 -0.00259 -0.00259 2.62229 R16 2.03853 -0.00308 0.00000 -0.00647 -0.00551 2.03301 R17 2.03136 0.00376 0.00000 -0.00241 -0.00217 2.02919 R18 2.03361 0.00002 0.00000 -0.00027 -0.00027 2.03334 R19 2.03189 -0.00111 0.00000 -0.00184 -0.00184 2.03004 A1 2.05471 -0.00337 0.00000 0.00605 0.00604 2.06075 A2 2.05954 -0.00768 0.00000 -0.00025 -0.00026 2.05928 A3 2.11228 0.01150 0.00000 -0.00298 -0.00299 2.10929 A4 2.05220 -0.00885 0.00000 0.01369 0.01358 2.06578 A5 2.04921 0.00544 0.00000 0.02898 0.02653 2.07574 A6 1.83837 0.00556 0.00000 -0.04147 -0.04003 1.79834 A7 1.71596 0.00019 0.00000 -0.08503 -0.08349 1.63246 A8 1.98897 0.00155 0.00000 -0.00252 -0.00217 1.98680 A9 1.75104 0.00218 0.00000 0.01433 0.01263 1.76367 A10 2.14541 -0.00248 0.00000 -0.01833 -0.02084 2.12457 A11 1.31478 0.00182 0.00000 -0.00097 -0.00302 1.31176 A12 2.07691 0.00020 0.00000 0.00052 0.00051 2.07742 A13 2.08284 0.00280 0.00000 -0.00489 -0.00489 2.07794 A14 1.98250 0.00049 0.00000 0.00152 0.00151 1.98401 A15 2.05520 -0.00329 0.00000 0.00577 0.00576 2.06096 A16 2.05947 -0.00748 0.00000 0.00001 0.00000 2.05947 A17 2.11256 0.01117 0.00000 -0.00333 -0.00334 2.10922 A18 1.83931 0.00539 0.00000 -0.04265 -0.04118 1.79813 A19 1.75224 0.00221 0.00000 0.01367 0.01195 1.76419 A20 1.71710 0.00003 0.00000 -0.08642 -0.08487 1.63223 A21 2.14445 -0.00244 0.00000 -0.01776 -0.02025 2.12420 A22 2.05206 -0.00883 0.00000 0.01392 0.01377 2.06583 A23 2.04870 0.00548 0.00000 0.02982 0.02734 2.07604 A24 1.98873 0.00156 0.00000 -0.00262 -0.00230 1.98643 A25 1.31553 0.00179 0.00000 -0.00140 -0.00344 1.31208 A26 2.07606 0.00033 0.00000 0.00123 0.00123 2.07729 A27 2.08234 0.00288 0.00000 -0.00452 -0.00452 2.07782 A28 1.98277 0.00041 0.00000 0.00126 0.00125 1.98402 D1 0.25707 0.00055 0.00000 0.02991 0.02917 0.28624 D2 2.73383 -0.00167 0.00000 0.08952 0.09002 2.82385 D3 -1.67444 -0.00148 0.00000 0.03302 0.03382 -1.64061 D4 -1.21074 -0.00097 0.00000 0.01228 0.01170 -1.19903 D5 3.03635 0.00021 0.00000 0.03861 0.03788 3.07422 D6 -0.77007 -0.00200 0.00000 0.09822 0.09872 -0.67135 D7 1.10485 -0.00182 0.00000 0.04172 0.04253 1.14738 D8 1.56855 -0.00130 0.00000 0.02097 0.02041 1.58896 D9 -0.32918 0.00146 0.00000 0.01342 0.01341 -0.31577 D10 -2.89060 -0.00523 0.00000 0.01825 0.01824 -2.87235 D11 -3.10750 0.00092 0.00000 0.00344 0.00345 -3.10405 D12 0.61427 -0.00578 0.00000 0.00827 0.00828 0.62255 D13 2.27311 0.00587 0.00000 -0.03207 -0.03402 2.23909 D14 -1.50994 -0.00021 0.00000 0.03089 0.02944 -1.48051 D15 0.14382 0.00217 0.00000 0.08817 0.08602 0.22984 D16 -0.75545 -0.01579 0.00000 -0.11719 -0.11890 -0.87435 D17 -2.89502 -0.00910 0.00000 -0.12191 -0.12315 -3.01817 D18 -2.89428 -0.00912 0.00000 -0.12247 -0.12371 -3.01798 D19 1.24934 -0.00244 0.00000 -0.12719 -0.12796 1.12138 D20 -1.67715 -0.00143 0.00000 0.03475 0.03555 -1.64160 D21 -1.21350 -0.00092 0.00000 0.01393 0.01337 -1.20013 D22 0.25638 0.00052 0.00000 0.03015 0.02939 0.28577 D23 2.73171 -0.00156 0.00000 0.09099 0.09151 2.82323 D24 1.10430 -0.00187 0.00000 0.04239 0.04319 1.14750 D25 1.56796 -0.00136 0.00000 0.02157 0.02101 1.58897 D26 3.03784 0.00008 0.00000 0.03779 0.03704 3.07487 D27 -0.77002 -0.00201 0.00000 0.09863 0.09916 -0.67086 D28 -0.32818 0.00152 0.00000 0.01286 0.01285 -0.31532 D29 -2.88768 -0.00536 0.00000 0.01622 0.01621 -2.87147 D30 -3.10878 0.00111 0.00000 0.00405 0.00406 -3.10472 D31 0.61491 -0.00577 0.00000 0.00741 0.00742 0.62233 D32 0.14423 0.00218 0.00000 0.08780 0.08567 0.22991 D33 2.27379 0.00571 0.00000 -0.03305 -0.03501 2.23878 D34 -1.51061 -0.00025 0.00000 0.03121 0.02976 -1.48085 Item Value Threshold Converged? Maximum Force 0.015793 0.000450 NO RMS Force 0.005393 0.000300 NO Maximum Displacement 0.244178 0.001800 NO RMS Displacement 0.076463 0.001200 NO Predicted change in Energy=-2.147799D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.577543 0.440439 0.000882 2 1 0 -2.054357 1.394990 0.139700 3 6 0 -0.683896 0.007074 0.975261 4 1 0 -0.701037 0.490995 1.935906 5 1 0 -0.427828 -1.034811 1.018746 6 6 0 -1.546952 -0.092031 -1.280145 7 1 0 -2.228345 0.289276 -2.020460 8 1 0 -1.309456 -1.131946 -1.407388 9 6 0 1.089286 0.155059 -1.045518 10 1 0 1.543031 -0.799984 -1.244968 11 6 0 1.096000 0.622542 0.264931 12 1 0 1.768971 0.163743 0.967792 13 1 0 0.927586 1.667691 0.444779 14 6 0 0.187876 0.654784 -1.974667 15 1 0 0.185536 0.247940 -2.970779 16 1 0 -0.083011 1.693458 -1.932279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076006 0.000000 3 C 1.391340 2.121941 0.000000 4 H 2.124885 2.423848 1.075785 0.000000 5 H 2.129379 3.053236 1.073772 1.801086 0.000000 6 C 1.387621 2.117700 2.416929 3.376163 2.725100 7 H 2.128901 2.432934 3.382204 4.245727 3.772511 8 H 2.127790 3.055121 2.713984 3.765864 2.583182 9 C 2.878953 3.581153 2.692511 3.493851 2.824643 10 H 3.581727 4.435810 3.246530 4.101271 3.010619 11 C 2.692716 3.246091 2.012808 2.457398 2.374259 12 H 3.494371 4.101163 2.457876 2.673065 2.503009 13 H 2.824688 3.009887 2.374012 2.502097 3.077353 14 C 2.658090 3.169552 3.143499 4.013673 3.492040 15 H 3.460675 4.000990 4.047858 4.992058 4.235324 16 H 2.746050 2.875479 3.414489 4.097649 4.033720 6 7 8 9 10 6 C 0.000000 7 H 1.075992 0.000000 8 H 1.074252 1.800024 0.000000 9 C 2.658167 3.460520 2.746142 0.000000 10 H 3.170240 4.001393 2.876328 1.075998 0.000000 11 C 3.143735 4.047882 3.414836 1.391353 2.122077 12 H 4.014223 4.992388 4.098415 2.124962 2.424072 13 H 3.492180 4.235249 4.033962 2.129597 3.053430 14 C 2.012392 2.444139 2.399212 1.387654 2.117842 15 H 2.444450 2.594539 2.565790 2.128854 2.432973 16 H 2.399244 2.565533 3.124514 2.127745 3.055104 11 12 13 14 15 11 C 0.000000 12 H 1.075825 0.000000 13 H 1.073799 1.800925 0.000000 14 C 2.416925 3.376247 2.725228 0.000000 15 H 3.382173 4.245785 3.772581 1.075996 0.000000 16 H 2.713791 3.765671 2.583093 1.074253 1.800035 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414113 -0.012407 -0.269336 2 1 0 -1.821851 -0.044313 -1.264585 3 6 0 -0.980253 1.215082 0.221440 4 1 0 -1.303907 2.109587 -0.280976 5 1 0 -0.851406 1.334803 1.280709 6 6 0 -0.965326 -1.200858 0.288934 7 1 0 -1.292579 -2.133649 -0.135995 8 1 0 -0.791176 -1.246801 1.347980 9 6 0 1.413970 -0.015774 0.269463 10 1 0 1.822426 -0.048737 1.264374 11 6 0 0.983237 1.212800 -0.221391 12 1 0 1.309476 2.106587 0.280715 13 1 0 0.854363 1.333019 -1.280628 14 6 0 0.962298 -1.203090 -0.288979 15 1 0 1.287697 -2.136664 0.135665 16 1 0 0.788077 -1.248344 -1.348044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5855483 4.0450882 2.4704751 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8064316237 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.000039 -0.005034 0.004779 Ang= -0.80 deg. 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 canonical form, NReq=4724663. 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) = -231.618901257 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000335245 0.001261762 0.001843282 2 1 0.000574512 0.000314949 -0.000257446 3 6 -0.000569709 -0.001743564 -0.001210054 4 1 0.000360256 -0.000518415 0.000553837 5 1 -0.000002910 -0.000544465 -0.000155354 6 6 -0.001402003 0.000286467 -0.000673019 7 1 -0.000479684 0.000001729 0.000247104 8 1 0.000757777 0.000232634 -0.000147878 9 6 0.001068535 -0.001095154 0.001579847 10 1 -0.000623740 -0.000329803 0.000230252 11 6 -0.000428253 0.001681408 -0.001301444 12 1 0.000068639 0.000507777 0.000621451 13 1 -0.000112221 0.000527300 -0.000181396 14 6 0.000628219 -0.000340780 -0.001420650 15 1 0.000493264 -0.000007093 -0.000142803 16 1 -0.000667927 -0.000234752 0.000414272 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843282 RMS 0.000782949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003621224 RMS 0.000885568 Search for a saddle point. Step number 11 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23739 0.00252 0.00964 0.01435 0.01473 Eigenvalues --- 0.01542 0.01651 0.02216 0.02513 0.02592 Eigenvalues --- 0.03602 0.04759 0.05473 0.05809 0.06753 Eigenvalues --- 0.08798 0.08987 0.12213 0.12732 0.13016 Eigenvalues --- 0.13407 0.13749 0.15109 0.16081 0.17285 Eigenvalues --- 0.22290 0.26002 0.31496 0.34618 0.35298 Eigenvalues --- 0.36637 0.38342 0.39307 0.39689 0.39917 Eigenvalues --- 0.40028 0.40362 0.40558 0.48740 0.54503 Eigenvalues --- 0.65601 1.07236 Eigenvectors required to have negative eigenvalues: R6 D13 D33 R15 R3 1 -0.25557 0.24411 0.24005 -0.22753 -0.22563 R2 D12 R14 D31 A3 1 0.21494 -0.21317 0.21181 -0.21156 0.18435 RFO step: Lambda0=5.618564512D-05 Lambda=-1.94956637D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.945 Iteration 1 RMS(Cart)= 0.09992693 RMS(Int)= 0.00770258 Iteration 2 RMS(Cart)= 0.01158954 RMS(Int)= 0.00177480 Iteration 3 RMS(Cart)= 0.00006860 RMS(Int)= 0.00177451 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00177451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 -0.00001 0.00000 -0.00027 -0.00027 2.03308 R2 2.62925 0.00008 0.00000 -0.01216 -0.01216 2.61709 R3 2.62222 0.00031 0.00000 0.01463 0.01463 2.63686 R4 2.03294 -0.00016 0.00000 0.00362 0.00431 2.03725 R5 2.02913 0.00057 0.00000 0.00214 0.00321 2.03234 R6 3.80366 0.00063 0.00000 -0.00110 -0.00531 3.79834 R7 4.48623 -0.00005 0.00000 0.06696 0.06651 4.55274 R8 4.72828 0.00022 0.00000 0.11258 0.11394 4.84221 R9 4.48670 -0.00003 0.00000 0.06800 0.06758 4.55428 R10 4.73000 0.00019 0.00000 0.11146 0.11276 4.84276 R11 2.03333 0.00013 0.00000 -0.00006 -0.00006 2.03327 R12 2.03004 -0.00004 0.00000 0.00174 0.00174 2.03178 R13 2.03334 -0.00001 0.00000 -0.00016 -0.00016 2.03318 R14 2.62928 0.00005 0.00000 -0.01200 -0.01200 2.61727 R15 2.62229 0.00027 0.00000 0.01460 0.01460 2.63688 R16 2.03301 -0.00017 0.00000 0.00329 0.00396 2.03697 R17 2.02919 0.00055 0.00000 0.00177 0.00283 2.03201 R18 2.03334 0.00013 0.00000 -0.00004 -0.00004 2.03330 R19 2.03004 -0.00004 0.00000 0.00171 0.00171 2.03176 A1 2.06075 -0.00118 0.00000 -0.00673 -0.00677 2.05399 A2 2.05928 -0.00141 0.00000 0.00757 0.00749 2.06677 A3 2.10929 0.00271 0.00000 -0.00672 -0.00678 2.10251 A4 2.06578 -0.00168 0.00000 0.01767 0.01651 2.08229 A5 2.07574 0.00114 0.00000 -0.00447 -0.00392 2.07181 A6 1.79834 0.00085 0.00000 -0.03884 -0.03922 1.75912 A7 1.63246 -0.00029 0.00000 -0.10897 -0.10528 1.52719 A8 1.98680 0.00041 0.00000 0.01171 0.01180 1.99860 A9 1.76367 -0.00004 0.00000 -0.04213 -0.04454 1.71912 A10 2.12457 -0.00023 0.00000 0.05261 0.04544 2.17001 A11 1.31176 0.00006 0.00000 -0.08527 -0.08942 1.22234 A12 2.07742 -0.00051 0.00000 -0.01007 -0.01037 2.06706 A13 2.07794 0.00039 0.00000 -0.02118 -0.02148 2.05647 A14 1.98401 0.00023 0.00000 0.01054 0.01018 1.99420 A15 2.06096 -0.00120 0.00000 -0.00802 -0.00807 2.05289 A16 2.05947 -0.00141 0.00000 0.00622 0.00611 2.06558 A17 2.10922 0.00273 0.00000 -0.00490 -0.00497 2.10425 A18 1.79813 0.00086 0.00000 -0.03721 -0.03756 1.76057 A19 1.76419 -0.00004 0.00000 -0.04277 -0.04519 1.71900 A20 1.63223 -0.00027 0.00000 -0.10701 -0.10331 1.52892 A21 2.12420 -0.00022 0.00000 0.05206 0.04485 2.16906 A22 2.06583 -0.00168 0.00000 0.01716 0.01602 2.08185 A23 2.07604 0.00110 0.00000 -0.00574 -0.00518 2.07086 A24 1.98643 0.00044 0.00000 0.01319 0.01327 1.99970 A25 1.31208 0.00006 0.00000 -0.08514 -0.08930 1.22278 A26 2.07729 -0.00049 0.00000 -0.01055 -0.01083 2.06647 A27 2.07782 0.00040 0.00000 -0.02038 -0.02066 2.05716 A28 1.98402 0.00022 0.00000 0.01077 0.01043 1.99446 D1 0.28624 -0.00004 0.00000 0.04193 0.04081 0.32705 D2 2.82385 -0.00014 0.00000 0.08961 0.08965 2.91350 D3 -1.64061 0.00019 0.00000 0.11120 0.11359 -1.52703 D4 -1.19903 -0.00004 0.00000 0.06999 0.06855 -1.13048 D5 3.07422 0.00005 0.00000 0.02488 0.02382 3.09804 D6 -0.67135 -0.00006 0.00000 0.07256 0.07266 -0.59868 D7 1.14738 0.00028 0.00000 0.09415 0.09660 1.24397 D8 1.58896 0.00004 0.00000 0.05294 0.05156 1.64052 D9 -0.31577 -0.00033 0.00000 -0.02829 -0.02825 -0.34402 D10 -2.87235 -0.00059 0.00000 0.00646 0.00632 -2.86603 D11 -3.10405 -0.00047 0.00000 -0.00845 -0.00831 -3.11236 D12 0.62255 -0.00072 0.00000 0.02630 0.02626 0.64881 D13 2.23909 0.00121 0.00000 0.03037 0.02856 2.26765 D14 -1.48051 0.00040 0.00000 0.07828 0.07704 -1.40346 D15 0.22984 0.00077 0.00000 0.14858 0.14780 0.37764 D16 -0.87435 -0.00362 0.00000 -0.18295 -0.18203 -1.05638 D17 -3.01817 -0.00209 0.00000 -0.17033 -0.17025 3.09477 D18 -3.01798 -0.00209 0.00000 -0.17055 -0.17051 3.09470 D19 1.12138 -0.00057 0.00000 -0.15794 -0.15873 0.96265 D20 -1.64160 0.00020 0.00000 0.11173 0.11412 -1.52748 D21 -1.20013 -0.00003 0.00000 0.07070 0.06924 -1.13089 D22 0.28577 -0.00003 0.00000 0.04253 0.04144 0.32721 D23 2.82323 -0.00013 0.00000 0.09019 0.09022 2.91344 D24 1.14750 0.00026 0.00000 0.09169 0.09414 1.24164 D25 1.58897 0.00004 0.00000 0.05066 0.04926 1.63823 D26 3.07487 0.00003 0.00000 0.02249 0.02147 3.09634 D27 -0.67086 -0.00007 0.00000 0.07015 0.07024 -0.60062 D28 -0.31532 -0.00032 0.00000 -0.02769 -0.02766 -0.34298 D29 -2.87147 -0.00062 0.00000 0.00592 0.00578 -2.86568 D30 -3.10472 -0.00043 0.00000 -0.00488 -0.00474 -3.10946 D31 0.62233 -0.00072 0.00000 0.02873 0.02870 0.65102 D32 0.22991 0.00078 0.00000 0.14891 0.14800 0.37791 D33 2.23878 0.00122 0.00000 0.03193 0.03004 2.26882 D34 -1.48085 0.00041 0.00000 0.07922 0.07789 -1.40296 Item Value Threshold Converged? Maximum Force 0.003621 0.000450 NO RMS Force 0.000886 0.000300 NO Maximum Displacement 0.300056 0.001800 NO RMS Displacement 0.104054 0.001200 NO Predicted change in Energy=-1.309676D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563498 0.442734 0.034233 2 1 0 -1.981299 1.413058 0.237682 3 6 0 -0.661084 -0.073912 0.948940 4 1 0 -0.630511 0.332212 1.947117 5 1 0 -0.396139 -1.114092 0.882143 6 6 0 -1.588389 -0.028948 -1.278755 7 1 0 -2.284148 0.414556 -1.969342 8 1 0 -1.415345 -1.078004 -1.438553 9 6 0 1.102167 0.155906 -1.012362 10 1 0 1.557043 -0.812703 -1.124065 11 6 0 1.059862 0.702642 0.259455 12 1 0 1.722321 0.321382 1.019518 13 1 0 0.809468 1.743002 0.365356 14 6 0 0.219984 0.591709 -2.001760 15 1 0 0.263189 0.122094 -2.968881 16 1 0 -0.027759 1.637584 -2.028934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.384905 2.111855 0.000000 4 H 2.131151 2.432082 1.078067 0.000000 5 H 2.122589 3.051975 1.075469 1.811325 0.000000 6 C 1.395364 2.129164 2.413409 3.384408 2.696011 7 H 2.129424 2.441245 3.374805 4.252053 3.745972 8 H 2.122190 3.055397 2.697635 3.750658 2.534898 9 C 2.878089 3.556797 2.647372 3.433915 2.728912 10 H 3.557464 4.396389 3.124621 3.940607 2.816137 11 C 2.645807 3.123112 2.009996 2.417185 2.410022 12 H 3.432508 3.939521 2.416993 2.529105 2.562680 13 H 2.726042 2.813102 2.409205 2.562389 3.143811 14 C 2.710769 3.245822 3.150550 4.047754 3.406796 15 H 3.529629 4.121451 4.030139 5.000988 4.097957 16 H 2.835987 3.000713 3.492572 4.228037 4.022661 6 7 8 9 10 6 C 0.000000 7 H 1.075959 0.000000 8 H 1.075173 1.806735 0.000000 9 C 2.710023 3.528433 2.835848 0.000000 10 H 3.245296 4.120122 3.000730 1.075915 0.000000 11 C 3.148737 4.029011 3.490069 1.385002 2.111301 12 H 4.045440 4.999376 4.224374 2.130847 2.430723 13 H 3.404794 4.097077 4.020193 2.121946 3.051045 14 C 2.044056 2.510600 2.404048 1.395377 2.128485 15 H 2.511509 2.752005 2.568972 2.129083 2.439518 16 H 2.403261 2.567224 3.106182 2.122622 3.055208 11 12 13 14 15 11 C 0.000000 12 H 1.077918 0.000000 13 H 1.075296 1.811693 0.000000 14 C 2.414704 3.384998 2.697444 0.000000 15 H 3.375481 4.251600 3.747385 1.075977 0.000000 16 H 2.700697 3.753429 2.538639 1.075161 1.806892 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411303 0.008406 -0.281158 2 1 0 -1.779661 0.054505 -1.290943 3 6 0 -0.971032 1.187042 0.297582 4 1 0 -1.277527 2.129709 -0.126291 5 1 0 -0.801517 1.209322 1.359374 6 6 0 -0.988008 -1.224914 0.215614 7 1 0 -1.328605 -2.119405 -0.275883 8 1 0 -0.869290 -1.323416 1.279663 9 6 0 1.411512 0.033031 0.279649 10 1 0 1.779882 0.085901 1.289154 11 6 0 0.948859 1.204093 -0.297237 12 1 0 1.238709 2.151410 0.127596 13 1 0 0.778143 1.223517 -1.358717 14 6 0 1.010100 -1.208434 -0.215033 15 1 0 1.366920 -2.095584 0.278295 16 1 0 0.892177 -1.311298 -1.278745 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5860936 4.0227001 2.4713910 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6118625213 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000069 0.002971 -0.005043 Ang= 0.67 deg. 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 canonical form, NReq=4724663. 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) = -231.618189146 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001896504 0.001270054 -0.007576927 2 1 -0.001238881 -0.000269666 -0.000510775 3 6 0.002026907 0.002435351 0.003380542 4 1 -0.001846980 -0.002125000 -0.000915294 5 1 0.000783818 0.001285330 0.001029403 6 6 0.000442625 -0.001567666 0.007375223 7 1 0.002196205 0.000303361 -0.001679257 8 1 -0.000021899 0.000663318 -0.001475600 9 6 -0.003750933 -0.001952791 -0.006649541 10 1 0.000579422 0.000242814 -0.001245316 11 6 0.000810341 -0.002215871 0.003584765 12 1 0.000794522 0.002144915 -0.001901257 13 1 0.000182094 -0.001120788 0.001476737 14 6 0.004654538 0.001879541 0.005907970 15 1 -0.002770410 -0.000285097 0.000277241 16 1 -0.000944865 -0.000687806 -0.001077916 ------------------------------------------------------------------- Cartesian Forces: Max 0.007576927 RMS 0.002624754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008097450 RMS 0.002442748 Search for a saddle point. Step number 12 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23575 0.00860 0.00962 0.01228 0.01472 Eigenvalues --- 0.01546 0.01780 0.02249 0.02514 0.02682 Eigenvalues --- 0.03560 0.04827 0.05680 0.05730 0.06740 Eigenvalues --- 0.08783 0.08863 0.12196 0.12717 0.13067 Eigenvalues --- 0.13366 0.13690 0.15155 0.16043 0.17429 Eigenvalues --- 0.24030 0.25997 0.31116 0.34559 0.35534 Eigenvalues --- 0.36636 0.38436 0.39307 0.39889 0.39986 Eigenvalues --- 0.40029 0.40362 0.40674 0.48732 0.54557 Eigenvalues --- 0.65582 1.07237 Eigenvectors required to have negative eigenvalues: R6 D13 D33 R15 R3 1 -0.25781 0.24131 0.23654 -0.22680 -0.22489 D12 D31 R2 R14 A3 1 -0.21949 -0.21861 0.21512 0.21189 0.18068 RFO step: Lambda0=1.279527007D-04 Lambda=-2.39739758D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05765532 RMS(Int)= 0.00214079 Iteration 2 RMS(Cart)= 0.00276591 RMS(Int)= 0.00044041 Iteration 3 RMS(Cart)= 0.00000325 RMS(Int)= 0.00044041 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00014 0.00000 -0.00003 -0.00003 2.03306 R2 2.61709 0.00304 0.00000 0.00908 0.00908 2.62617 R3 2.63686 -0.00381 0.00000 -0.01085 -0.01085 2.62600 R4 2.03725 -0.00048 0.00000 -0.00365 -0.00352 2.03373 R5 2.03234 -0.00095 0.00000 -0.00296 -0.00270 2.02964 R6 3.79834 -0.00199 0.00000 0.01256 0.01158 3.80992 R7 4.55274 -0.00091 0.00000 -0.03167 -0.03174 4.52100 R8 4.84221 0.00061 0.00000 -0.03320 -0.03290 4.80931 R9 4.55428 -0.00104 0.00000 -0.03310 -0.03315 4.52113 R10 4.84276 0.00066 0.00000 -0.03370 -0.03343 4.80934 R11 2.03327 -0.00022 0.00000 0.00032 0.00032 2.03359 R12 2.03178 -0.00043 0.00000 -0.00154 -0.00154 2.03024 R13 2.03318 0.00016 0.00000 -0.00014 -0.00014 2.03304 R14 2.61727 0.00281 0.00000 0.00885 0.00885 2.62612 R15 2.63688 -0.00393 0.00000 -0.01087 -0.01087 2.62602 R16 2.03697 -0.00045 0.00000 -0.00332 -0.00320 2.03377 R17 2.03201 -0.00085 0.00000 -0.00258 -0.00234 2.02968 R18 2.03330 -0.00024 0.00000 0.00028 0.00028 2.03358 R19 2.03176 -0.00042 0.00000 -0.00152 -0.00152 2.03024 A1 2.05399 0.00431 0.00000 0.00722 0.00722 2.06120 A2 2.06677 0.00263 0.00000 -0.00309 -0.00311 2.06366 A3 2.10251 -0.00751 0.00000 -0.00153 -0.00153 2.10097 A4 2.08229 0.00373 0.00000 -0.00516 -0.00573 2.07656 A5 2.07181 -0.00069 0.00000 0.00108 0.00121 2.07303 A6 1.75912 -0.00359 0.00000 0.01969 0.01938 1.77849 A7 1.52719 -0.00142 0.00000 0.05036 0.05124 1.57843 A8 1.99860 -0.00226 0.00000 -0.01146 -0.01137 1.98724 A9 1.71912 0.00142 0.00000 0.03392 0.03341 1.75253 A10 2.17001 0.00053 0.00000 -0.02278 -0.02445 2.14556 A11 1.22234 -0.00005 0.00000 0.04792 0.04689 1.26923 A12 2.06706 0.00214 0.00000 0.01234 0.01199 2.07905 A13 2.05647 0.00171 0.00000 0.02074 0.02039 2.07686 A14 1.99420 -0.00172 0.00000 -0.00856 -0.00898 1.98522 A15 2.05289 0.00459 0.00000 0.00864 0.00863 2.06152 A16 2.06558 0.00291 0.00000 -0.00171 -0.00173 2.06386 A17 2.10425 -0.00810 0.00000 -0.00374 -0.00375 2.10049 A18 1.76057 -0.00379 0.00000 0.01798 0.01768 1.77825 A19 1.71900 0.00147 0.00000 0.03391 0.03340 1.75241 A20 1.52892 -0.00164 0.00000 0.04839 0.04929 1.57821 A21 2.16906 0.00056 0.00000 -0.02192 -0.02362 2.14544 A22 2.08185 0.00375 0.00000 -0.00455 -0.00509 2.07677 A23 2.07086 -0.00053 0.00000 0.00214 0.00229 2.07314 A24 1.99970 -0.00238 0.00000 -0.01262 -0.01253 1.98717 A25 1.22278 -0.00008 0.00000 0.04760 0.04655 1.26933 A26 2.06647 0.00221 0.00000 0.01300 0.01265 2.07912 A27 2.05716 0.00165 0.00000 0.01986 0.01952 2.07667 A28 1.99446 -0.00174 0.00000 -0.00886 -0.00927 1.98519 D1 0.32705 0.00001 0.00000 -0.00401 -0.00425 0.32280 D2 2.91350 0.00081 0.00000 -0.03781 -0.03775 2.87575 D3 -1.52703 -0.00075 0.00000 -0.05554 -0.05500 -1.58202 D4 -1.13048 0.00025 0.00000 -0.03135 -0.03175 -1.16223 D5 3.09804 -0.00106 0.00000 0.00310 0.00289 3.10093 D6 -0.59868 -0.00026 0.00000 -0.03069 -0.03062 -0.62930 D7 1.24397 -0.00182 0.00000 -0.04842 -0.04787 1.19611 D8 1.64052 -0.00082 0.00000 -0.02424 -0.02462 1.61590 D9 -0.34402 0.00197 0.00000 0.02203 0.02211 -0.32191 D10 -2.86603 -0.00099 0.00000 -0.01597 -0.01607 -2.88211 D11 -3.11236 0.00272 0.00000 0.01271 0.01282 -3.09954 D12 0.64881 -0.00024 0.00000 -0.02528 -0.02536 0.62345 D13 2.26765 -0.00454 0.00000 -0.01744 -0.01775 2.24991 D14 -1.40346 -0.00195 0.00000 -0.04797 -0.04813 -1.45159 D15 0.37764 -0.00229 0.00000 -0.07328 -0.07334 0.30430 D16 -1.05638 0.00616 0.00000 0.09130 0.09177 -0.96461 D17 3.09477 0.00284 0.00000 0.07991 0.07995 -3.10847 D18 3.09470 0.00281 0.00000 0.08011 0.08011 -3.10838 D19 0.96265 -0.00051 0.00000 0.06872 0.06829 1.03094 D20 -1.52748 -0.00071 0.00000 -0.05510 -0.05455 -1.58204 D21 -1.13089 0.00025 0.00000 -0.03097 -0.03138 -1.16227 D22 0.32721 -0.00001 0.00000 -0.00445 -0.00466 0.32256 D23 2.91344 0.00087 0.00000 -0.03754 -0.03749 2.87596 D24 1.24164 -0.00178 0.00000 -0.04595 -0.04539 1.19625 D25 1.63823 -0.00082 0.00000 -0.02182 -0.02222 1.61601 D26 3.09634 -0.00108 0.00000 0.00470 0.00451 3.10085 D27 -0.60062 -0.00020 0.00000 -0.02839 -0.02832 -0.62894 D28 -0.34298 0.00197 0.00000 0.02098 0.02106 -0.32192 D29 -2.86568 -0.00097 0.00000 -0.01607 -0.01617 -2.88186 D30 -3.10946 0.00271 0.00000 0.00962 0.00972 -3.09974 D31 0.65102 -0.00022 0.00000 -0.02743 -0.02751 0.62352 D32 0.37791 -0.00230 0.00000 -0.07353 -0.07365 0.30426 D33 2.26882 -0.00471 0.00000 -0.01893 -0.01927 2.24954 D34 -1.40296 -0.00201 0.00000 -0.04830 -0.04849 -1.45145 Item Value Threshold Converged? Maximum Force 0.008097 0.000450 NO RMS Force 0.002443 0.000300 NO Maximum Displacement 0.137439 0.001800 NO RMS Displacement 0.056995 0.001200 NO Predicted change in Energy=-1.233540D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571396 0.446009 0.015859 2 1 0 -2.017329 1.411209 0.180124 3 6 0 -0.675516 -0.031193 0.965055 4 1 0 -0.676822 0.404942 1.948926 5 1 0 -0.414554 -1.072963 0.951974 6 6 0 -1.562175 -0.062518 -1.277340 7 1 0 -2.238116 0.348856 -2.006672 8 1 0 -1.347846 -1.104793 -1.425563 9 6 0 1.095401 0.149867 -1.030239 10 1 0 1.543248 -0.815271 -1.189520 11 6 0 1.082809 0.660782 0.262057 12 1 0 1.758991 0.250329 0.991828 13 1 0 0.872301 1.704470 0.403493 14 6 0 0.201365 0.625266 -1.981954 15 1 0 0.202083 0.188615 -2.965507 16 1 0 -0.066583 1.665614 -1.970726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389711 2.120637 0.000000 4 H 2.130422 2.436840 1.076205 0.000000 5 H 2.126470 3.055446 1.074038 1.801916 0.000000 6 C 1.389621 2.122083 2.411530 3.378040 2.703308 7 H 2.131803 2.441192 3.378952 4.252944 3.755068 8 H 2.129004 3.058873 2.705494 3.757225 2.554355 9 C 2.879901 3.570021 2.673972 3.475811 2.775688 10 H 3.569983 4.417109 3.190594 4.033296 2.912969 11 C 2.674238 3.190723 2.016121 2.450976 2.392479 12 H 3.475958 4.033249 2.450877 2.621665 2.544992 13 H 2.775903 2.913050 2.392408 2.544979 3.109817 14 C 2.676952 3.196075 3.143998 4.033804 3.445471 15 H 3.478509 4.039248 4.033338 4.997091 4.161547 16 H 2.774602 2.914839 3.445107 4.162373 4.020331 6 7 8 9 10 6 C 0.000000 7 H 1.076127 0.000000 8 H 1.074357 1.800934 0.000000 9 C 2.677476 3.479274 2.774871 0.000000 10 H 3.196561 4.040005 2.915127 1.075839 0.000000 11 C 3.144654 4.033977 3.445780 1.389684 2.120804 12 H 4.034494 4.997756 4.163240 2.130540 2.437278 13 H 3.445884 4.161884 4.020753 2.126535 3.055643 14 C 2.019803 2.455215 2.388039 1.389628 2.122204 15 H 2.454707 2.626711 2.539018 2.131849 2.441442 16 H 2.388309 2.539822 3.100643 2.128899 3.058861 11 12 13 14 15 11 C 0.000000 12 H 1.076225 0.000000 13 H 1.074059 1.801911 0.000000 14 C 2.411180 3.377892 2.702812 0.000000 15 H 3.378726 4.253031 3.754620 1.076123 0.000000 16 H 2.704830 3.756658 2.553415 1.074358 1.800916 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412839 0.005085 -0.277801 2 1 0 -1.798046 0.009057 -1.282315 3 6 0 -0.970479 1.208485 0.258336 4 1 0 -1.289381 2.130363 -0.196263 5 1 0 -0.818679 1.277037 1.319381 6 6 0 -0.980820 -1.203022 0.255946 7 1 0 -1.305120 -2.122551 -0.199405 8 1 0 -0.823209 -1.277312 1.316079 9 6 0 1.412897 -0.003644 0.278049 10 1 0 1.798074 -0.002275 1.282572 11 6 0 0.978298 1.202429 -0.258358 12 1 0 1.302747 2.122467 0.196089 13 1 0 0.826825 1.271806 -1.319416 14 6 0 0.972999 -1.208744 -0.256074 15 1 0 1.291192 -2.130547 0.198980 16 1 0 0.815264 -1.281581 -1.316292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5917560 4.0391859 2.4747602 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8275739901 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000082 -0.001670 0.006009 Ang= -0.71 deg. 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 canonical form, NReq=4724635. 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) = -231.619307934 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000457742 -0.000105555 -0.001130298 2 1 -0.000412251 -0.000171750 -0.000076443 3 6 0.000268500 0.000518343 0.000302454 4 1 -0.000139335 -0.000217581 -0.000050579 5 1 0.000175844 -0.000151838 0.000117844 6 6 -0.000453684 -0.000048730 0.000449170 7 1 -0.000007190 0.000095360 0.000209960 8 1 -0.000312007 -0.000007164 0.000405416 9 6 -0.001154487 0.000142825 -0.000545795 10 1 0.000242060 0.000165562 -0.000325607 11 6 -0.000003186 -0.000545482 0.000493229 12 1 0.000064373 0.000216675 -0.000157820 13 1 -0.000038532 0.000143071 0.000180573 14 6 0.000658513 0.000038873 -0.000094825 15 1 0.000172567 -0.000080568 0.000139818 16 1 0.000481074 0.000007958 0.000082900 ------------------------------------------------------------------- Cartesian Forces: Max 0.001154487 RMS 0.000360867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001010250 RMS 0.000400156 Search for a saddle point. Step number 13 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.24695 0.00962 0.00986 0.01332 0.01472 Eigenvalues --- 0.01544 0.01872 0.02235 0.02515 0.02633 Eigenvalues --- 0.03605 0.04731 0.05753 0.05895 0.06750 Eigenvalues --- 0.08823 0.09108 0.12212 0.12712 0.13247 Eigenvalues --- 0.13396 0.13730 0.15243 0.16062 0.17611 Eigenvalues --- 0.25813 0.26490 0.31355 0.34706 0.35606 Eigenvalues --- 0.36646 0.38739 0.39307 0.39908 0.40027 Eigenvalues --- 0.40275 0.40362 0.41005 0.48736 0.54587 Eigenvalues --- 0.65597 1.07725 Eigenvectors required to have negative eigenvalues: R6 D13 D33 D12 D31 1 -0.25439 0.23565 0.23048 -0.22862 -0.22814 R15 R3 R2 R14 A3 1 -0.22435 -0.22247 0.21225 0.20900 0.18140 RFO step: Lambda0=8.918760713D-06 Lambda=-5.23320155D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00444140 RMS(Int)= 0.00001843 Iteration 2 RMS(Cart)= 0.00002369 RMS(Int)= 0.00000703 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00001 0.00000 0.00015 0.00015 2.03321 R2 2.62617 0.00048 0.00000 0.00046 0.00046 2.62663 R3 2.62600 -0.00101 0.00000 -0.00133 -0.00133 2.62468 R4 2.03373 -0.00024 0.00000 -0.00055 -0.00055 2.03318 R5 2.02964 0.00021 0.00000 0.00036 0.00036 2.03000 R6 3.80992 0.00059 0.00000 0.00073 0.00073 3.81065 R7 4.52100 0.00015 0.00000 -0.00551 -0.00551 4.51549 R8 4.80931 -0.00016 0.00000 -0.00115 -0.00115 4.80817 R9 4.52113 0.00017 0.00000 -0.00540 -0.00540 4.51573 R10 4.80934 -0.00017 0.00000 -0.00060 -0.00060 4.80874 R11 2.03359 -0.00010 0.00000 -0.00041 -0.00041 2.03317 R12 2.03024 -0.00011 0.00000 -0.00011 -0.00011 2.03014 R13 2.03304 0.00000 0.00000 0.00020 0.00020 2.03324 R14 2.62612 0.00059 0.00000 0.00059 0.00059 2.62671 R15 2.62602 -0.00094 0.00000 -0.00132 -0.00132 2.62469 R16 2.03377 -0.00024 0.00000 -0.00066 -0.00066 2.03311 R17 2.02968 0.00020 0.00000 0.00028 0.00029 2.02996 R18 2.03358 -0.00009 0.00000 -0.00038 -0.00038 2.03320 R19 2.03024 -0.00011 0.00000 -0.00011 -0.00011 2.03013 A1 2.06120 -0.00001 0.00000 0.00159 0.00157 2.06278 A2 2.06366 -0.00029 0.00000 -0.00092 -0.00094 2.06272 A3 2.10097 0.00048 0.00000 0.00273 0.00271 2.10369 A4 2.07656 -0.00017 0.00000 -0.00081 -0.00081 2.07575 A5 2.07303 -0.00023 0.00000 0.00129 0.00129 2.07432 A6 1.77849 0.00085 0.00000 -0.00072 -0.00072 1.77777 A7 1.57843 0.00078 0.00000 0.00168 0.00169 1.58012 A8 1.98724 0.00011 0.00000 -0.00095 -0.00095 1.98629 A9 1.75253 -0.00010 0.00000 0.00524 0.00524 1.75778 A10 2.14556 -0.00023 0.00000 -0.00326 -0.00327 2.14229 A11 1.26923 0.00016 0.00000 0.00507 0.00506 1.27428 A12 2.07905 -0.00015 0.00000 -0.00181 -0.00183 2.07722 A13 2.07686 -0.00047 0.00000 -0.00477 -0.00478 2.07208 A14 1.98522 0.00032 0.00000 0.00244 0.00242 1.98764 A15 2.06152 -0.00012 0.00000 0.00092 0.00091 2.06243 A16 2.06386 -0.00038 0.00000 -0.00144 -0.00146 2.06240 A17 2.10049 0.00069 0.00000 0.00382 0.00380 2.10429 A18 1.77825 0.00091 0.00000 0.00005 0.00004 1.77830 A19 1.75241 -0.00012 0.00000 0.00573 0.00573 1.75813 A20 1.57821 0.00083 0.00000 0.00249 0.00250 1.58071 A21 2.14544 -0.00023 0.00000 -0.00329 -0.00330 2.14214 A22 2.07677 -0.00018 0.00000 -0.00146 -0.00147 2.07530 A23 2.07314 -0.00024 0.00000 0.00085 0.00085 2.07399 A24 1.98717 0.00011 0.00000 -0.00054 -0.00054 1.98663 A25 1.26933 0.00017 0.00000 0.00495 0.00494 1.27427 A26 2.07912 -0.00017 0.00000 -0.00205 -0.00206 2.07706 A27 2.07667 -0.00045 0.00000 -0.00420 -0.00421 2.07247 A28 1.98519 0.00032 0.00000 0.00248 0.00247 1.98766 D1 0.32280 0.00031 0.00000 -0.00520 -0.00520 0.31760 D2 2.87575 -0.00017 0.00000 -0.00637 -0.00637 2.86938 D3 -1.58202 -0.00006 0.00000 -0.01076 -0.01076 -1.59278 D4 -1.16223 0.00000 0.00000 -0.00859 -0.00860 -1.17082 D5 3.10093 0.00078 0.00000 0.00495 0.00496 3.10589 D6 -0.62930 0.00030 0.00000 0.00378 0.00378 -0.62552 D7 1.19611 0.00041 0.00000 -0.00061 -0.00060 1.19550 D8 1.61590 0.00047 0.00000 0.00156 0.00156 1.61746 D9 -0.32191 0.00019 0.00000 0.00575 0.00575 -0.31616 D10 -2.88211 0.00064 0.00000 0.01265 0.01265 -2.86946 D11 -3.09954 -0.00033 0.00000 -0.00493 -0.00492 -3.10446 D12 0.62345 0.00011 0.00000 0.00198 0.00198 0.62543 D13 2.24991 0.00072 0.00000 -0.00552 -0.00553 2.24438 D14 -1.45159 0.00018 0.00000 -0.00664 -0.00665 -1.45824 D15 0.30430 -0.00002 0.00000 -0.00641 -0.00641 0.29789 D16 -0.96461 0.00016 0.00000 0.00715 0.00715 -0.95746 D17 -3.10847 0.00008 0.00000 0.00660 0.00659 -3.10188 D18 -3.10838 0.00008 0.00000 0.00634 0.00634 -3.10204 D19 1.03094 0.00000 0.00000 0.00580 0.00579 1.03673 D20 -1.58204 -0.00007 0.00000 -0.01108 -0.01108 -1.59312 D21 -1.16227 -0.00001 0.00000 -0.00885 -0.00886 -1.17113 D22 0.32256 0.00032 0.00000 -0.00469 -0.00469 0.31786 D23 2.87596 -0.00020 0.00000 -0.00696 -0.00697 2.86899 D24 1.19625 0.00043 0.00000 -0.00132 -0.00132 1.19493 D25 1.61601 0.00049 0.00000 0.00090 0.00091 1.61692 D26 3.10085 0.00082 0.00000 0.00507 0.00507 3.10591 D27 -0.62894 0.00029 0.00000 0.00279 0.00279 -0.62615 D28 -0.32192 0.00018 0.00000 0.00636 0.00636 -0.31556 D29 -2.88186 0.00063 0.00000 0.01254 0.01253 -2.86933 D30 -3.09974 -0.00037 0.00000 -0.00389 -0.00388 -3.10362 D31 0.62352 0.00008 0.00000 0.00229 0.00229 0.62580 D32 0.30426 -0.00002 0.00000 -0.00616 -0.00616 0.29810 D33 2.24954 0.00078 0.00000 -0.00452 -0.00452 2.24502 D34 -1.45145 0.00020 0.00000 -0.00701 -0.00702 -1.45847 Item Value Threshold Converged? Maximum Force 0.001010 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.012306 0.001800 NO RMS Displacement 0.004447 0.001200 NO Predicted change in Energy=-2.175602D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570091 0.446658 0.013771 2 1 0 -2.023073 1.408801 0.177194 3 6 0 -0.676600 -0.028726 0.966482 4 1 0 -0.682960 0.408020 1.949742 5 1 0 -0.413564 -1.070207 0.956331 6 6 0 -1.561953 -0.063698 -1.277959 7 1 0 -2.240713 0.346044 -2.005264 8 1 0 -1.351230 -1.107607 -1.419285 9 6 0 1.092794 0.150031 -1.031158 10 1 0 1.545700 -0.811917 -1.196032 11 6 0 1.083891 0.658011 0.262660 12 1 0 1.763855 0.246316 0.987687 13 1 0 0.874010 1.701435 0.408070 14 6 0 0.200885 0.626612 -1.983253 15 1 0 0.205824 0.191005 -2.967036 16 1 0 -0.060912 1.668442 -1.970157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075927 0.000000 3 C 1.389955 2.121897 0.000000 4 H 2.129901 2.437086 1.075913 0.000000 5 H 2.127640 3.056640 1.074231 1.801275 0.000000 6 C 1.388919 2.120933 2.413004 3.378343 2.706272 7 H 2.129873 2.437200 3.379079 4.251178 3.757032 8 H 2.125391 3.054902 2.703885 3.754205 2.554245 9 C 2.875904 3.571168 2.674561 3.479314 2.776366 10 H 3.571525 4.421931 3.198198 4.043645 2.922002 11 C 2.673992 3.197532 2.016507 2.455708 2.389620 12 H 3.479058 4.043401 2.455997 2.634123 2.544675 13 H 2.775530 2.920964 2.389492 2.544373 3.104905 14 C 2.675227 3.197708 3.146487 4.037005 3.449333 15 H 3.479144 4.041929 4.037266 5.001174 4.167386 16 H 2.776031 2.920378 3.447216 4.164279 4.023543 6 7 8 9 10 6 C 0.000000 7 H 1.075908 0.000000 8 H 1.074301 1.802125 0.000000 9 C 2.674747 3.478445 2.775888 0.000000 10 H 3.197507 4.041368 2.920527 1.075942 0.000000 11 C 3.145610 4.036557 3.446180 1.389996 2.121730 12 H 4.036119 5.000427 4.162977 2.129631 2.436407 13 H 3.448522 4.166865 4.022641 2.127463 3.056346 14 C 2.020288 2.457764 2.394711 1.388927 2.120757 15 H 2.458229 2.633360 2.550754 2.129793 2.436714 16 H 2.394279 2.549804 3.110439 2.125637 3.054939 11 12 13 14 15 11 C 0.000000 12 H 1.075875 0.000000 13 H 1.074210 1.801430 0.000000 14 C 2.413464 3.378459 2.706800 0.000000 15 H 3.379354 4.250924 3.757553 1.075922 0.000000 16 H 2.704999 3.755138 2.555608 1.074299 1.802147 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410801 -0.006305 -0.278028 2 1 0 -1.802634 -0.008705 -1.280066 3 6 0 -0.980469 1.202754 0.255791 4 1 0 -1.310504 2.119800 -0.199943 5 1 0 -0.828180 1.276046 1.316644 6 6 0 -0.971665 -1.210233 0.257522 7 1 0 -1.292842 -2.131340 -0.196333 8 1 0 -0.819423 -1.278183 1.318808 9 6 0 1.410900 0.005192 0.277577 10 1 0 1.803217 0.006219 1.279444 11 6 0 0.970068 1.210742 -0.255719 12 1 0 1.293024 2.130151 0.200235 13 1 0 0.817049 1.282790 -1.316531 14 6 0 0.981911 -1.202693 -0.257306 15 1 0 1.310929 -2.120734 0.197177 16 1 0 0.829709 -1.272786 -1.318457 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5889741 4.0401402 2.4735620 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8079440626 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000056 0.000086 -0.003633 Ang= 0.42 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619317989 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000468857 0.000107726 0.000096578 2 1 0.000071896 -0.000022089 0.000037979 3 6 0.000134023 0.000086366 -0.000362002 4 1 0.000114537 0.000040034 0.000072624 5 1 -0.000085062 -0.000068288 0.000036949 6 6 -0.000432307 -0.000187484 0.000683049 7 1 0.000058486 0.000025868 -0.000091437 8 1 0.000190423 0.000115457 -0.000379035 9 6 0.000427506 -0.000208968 -0.000218802 10 1 -0.000028263 0.000021330 0.000067218 11 6 -0.000305280 -0.000036509 -0.000305510 12 1 -0.000035833 -0.000019911 0.000183650 13 1 0.000094074 0.000079343 0.000019271 14 6 0.000742702 0.000205469 0.000310887 15 1 -0.000116554 -0.000021584 -0.000016079 16 1 -0.000361491 -0.000116760 -0.000135340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742702 RMS 0.000237967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000574429 RMS 0.000220672 Search for a saddle point. Step number 14 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23527 0.00252 0.00964 0.01274 0.01472 Eigenvalues --- 0.01548 0.01966 0.02353 0.02520 0.02890 Eigenvalues --- 0.03607 0.04692 0.05758 0.06244 0.06767 Eigenvalues --- 0.08839 0.09294 0.12211 0.12670 0.13407 Eigenvalues --- 0.13673 0.13757 0.15270 0.16077 0.18715 Eigenvalues --- 0.25907 0.26703 0.31380 0.34668 0.35639 Eigenvalues --- 0.36645 0.38820 0.39308 0.39911 0.40028 Eigenvalues --- 0.40340 0.40362 0.41274 0.48739 0.54591 Eigenvalues --- 0.65611 1.07420 Eigenvectors required to have negative eigenvalues: R6 D31 D12 R15 D13 1 -0.26082 -0.23617 -0.23611 -0.22347 0.22260 R3 D33 R2 R14 D2 1 -0.22176 0.22016 0.21223 0.20939 -0.20068 RFO step: Lambda0=4.936963860D-06 Lambda=-1.63562006D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00287244 RMS(Int)= 0.00000706 Iteration 2 RMS(Cart)= 0.00000704 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03321 -0.00004 0.00000 -0.00016 -0.00016 2.03305 R2 2.62663 0.00015 0.00000 -0.00143 -0.00143 2.62520 R3 2.62468 -0.00018 0.00000 0.00077 0.00077 2.62545 R4 2.03318 -0.00003 0.00000 0.00015 0.00015 2.03333 R5 2.03000 0.00014 0.00000 -0.00017 -0.00017 2.02983 R6 3.81065 0.00039 0.00000 0.00800 0.00800 3.81865 R7 4.51549 0.00006 0.00000 0.00226 0.00226 4.51775 R8 4.80817 -0.00004 0.00000 -0.00142 -0.00142 4.80675 R9 4.51573 0.00003 0.00000 0.00222 0.00222 4.51795 R10 4.80874 -0.00003 0.00000 -0.00192 -0.00192 4.80682 R11 2.03317 0.00003 0.00000 0.00025 0.00025 2.03342 R12 2.03014 -0.00002 0.00000 -0.00014 -0.00014 2.02999 R13 2.03324 -0.00004 0.00000 -0.00023 -0.00023 2.03301 R14 2.62671 0.00004 0.00000 -0.00158 -0.00158 2.62513 R15 2.62469 -0.00026 0.00000 0.00076 0.00076 2.62545 R16 2.03311 -0.00003 0.00000 0.00033 0.00033 2.03344 R17 2.02996 0.00015 0.00000 -0.00009 -0.00009 2.02988 R18 2.03320 0.00002 0.00000 0.00019 0.00019 2.03338 R19 2.03013 -0.00003 0.00000 -0.00013 -0.00013 2.03000 A1 2.06278 -0.00022 0.00000 0.00070 0.00070 2.06348 A2 2.06272 -0.00014 0.00000 -0.00025 -0.00025 2.06246 A3 2.10369 0.00037 0.00000 0.00049 0.00049 2.10417 A4 2.07575 -0.00038 0.00000 0.00124 0.00124 2.07699 A5 2.07432 0.00006 0.00000 -0.00092 -0.00092 2.07340 A6 1.77777 0.00057 0.00000 0.00121 0.00121 1.77898 A7 1.58012 0.00036 0.00000 0.00173 0.00173 1.58184 A8 1.98629 0.00016 0.00000 0.00159 0.00158 1.98787 A9 1.75778 -0.00007 0.00000 -0.00192 -0.00192 1.75586 A10 2.14229 -0.00017 0.00000 -0.00294 -0.00294 2.13935 A11 1.27428 0.00012 0.00000 0.00235 0.00235 1.27663 A12 2.07722 -0.00006 0.00000 -0.00008 -0.00008 2.07714 A13 2.07208 0.00055 0.00000 0.00486 0.00485 2.07693 A14 1.98764 -0.00023 0.00000 -0.00180 -0.00181 1.98583 A15 2.06243 -0.00010 0.00000 0.00140 0.00140 2.06383 A16 2.06240 -0.00004 0.00000 0.00049 0.00048 2.06289 A17 2.10429 0.00014 0.00000 -0.00089 -0.00089 2.10340 A18 1.77830 0.00048 0.00000 -0.00007 -0.00007 1.77823 A19 1.75813 -0.00007 0.00000 -0.00272 -0.00272 1.75541 A20 1.58071 0.00027 0.00000 0.00025 0.00025 1.58096 A21 2.14214 -0.00016 0.00000 -0.00296 -0.00296 2.13918 A22 2.07530 -0.00035 0.00000 0.00236 0.00236 2.07766 A23 2.07399 0.00010 0.00000 0.00016 0.00016 2.07415 A24 1.98663 0.00012 0.00000 0.00055 0.00054 1.98718 A25 1.27427 0.00011 0.00000 0.00272 0.00272 1.27699 A26 2.07706 -0.00003 0.00000 0.00020 0.00019 2.07726 A27 2.07247 0.00050 0.00000 0.00378 0.00378 2.07625 A28 1.98766 -0.00022 0.00000 -0.00179 -0.00180 1.98586 D1 0.31760 0.00009 0.00000 -0.00732 -0.00732 0.31028 D2 2.86938 -0.00013 0.00000 -0.00332 -0.00332 2.86606 D3 -1.59278 -0.00003 0.00000 -0.00630 -0.00630 -1.59908 D4 -1.17082 -0.00006 0.00000 -0.00611 -0.00611 -1.17694 D5 3.10589 0.00010 0.00000 -0.00441 -0.00441 3.10148 D6 -0.62552 -0.00012 0.00000 -0.00041 -0.00041 -0.62593 D7 1.19550 -0.00002 0.00000 -0.00340 -0.00339 1.19211 D8 1.61746 -0.00005 0.00000 -0.00321 -0.00321 1.61425 D9 -0.31616 0.00012 0.00000 0.00545 0.00545 -0.31071 D10 -2.86946 -0.00027 0.00000 0.00061 0.00061 -2.86885 D11 -3.10446 0.00013 0.00000 0.00236 0.00236 -3.10210 D12 0.62543 -0.00026 0.00000 -0.00248 -0.00248 0.62294 D13 2.24438 0.00057 0.00000 -0.00022 -0.00022 2.24416 D14 -1.45824 0.00019 0.00000 0.00352 0.00353 -1.45471 D15 0.29789 0.00014 0.00000 0.00058 0.00058 0.29847 D16 -0.95746 -0.00053 0.00000 0.00218 0.00218 -0.95529 D17 -3.10188 -0.00030 0.00000 0.00066 0.00066 -3.10121 D18 -3.10204 -0.00029 0.00000 0.00111 0.00111 -3.10093 D19 1.03673 -0.00007 0.00000 -0.00041 -0.00040 1.03633 D20 -1.59312 -0.00002 0.00000 -0.00568 -0.00568 -1.59880 D21 -1.17113 -0.00005 0.00000 -0.00567 -0.00567 -1.17680 D22 0.31786 0.00008 0.00000 -0.00805 -0.00805 0.30981 D23 2.86899 -0.00010 0.00000 -0.00229 -0.00229 2.86670 D24 1.19493 -0.00003 0.00000 -0.00243 -0.00243 1.19250 D25 1.61692 -0.00006 0.00000 -0.00242 -0.00242 1.61450 D26 3.10591 0.00007 0.00000 -0.00480 -0.00480 3.10111 D27 -0.62615 -0.00011 0.00000 0.00096 0.00096 -0.62519 D28 -0.31556 0.00012 0.00000 0.00410 0.00410 -0.31146 D29 -2.86933 -0.00026 0.00000 0.00070 0.00070 -2.86863 D30 -3.10362 0.00014 0.00000 0.00067 0.00067 -3.10295 D31 0.62580 -0.00023 0.00000 -0.00273 -0.00273 0.62307 D32 0.29810 0.00013 0.00000 0.00008 0.00008 0.29818 D33 2.24502 0.00049 0.00000 -0.00191 -0.00191 2.24311 D34 -1.45847 0.00017 0.00000 0.00416 0.00416 -1.45430 Item Value Threshold Converged? Maximum Force 0.000574 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.010040 0.001800 NO RMS Displacement 0.002872 0.001200 NO Predicted change in Energy=-5.712219D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571475 0.446674 0.014611 2 1 0 -2.028386 1.406821 0.178278 3 6 0 -0.678490 -0.027060 0.967512 4 1 0 -0.682420 0.411794 1.949930 5 1 0 -0.414852 -1.068291 0.957131 6 6 0 -1.562149 -0.063542 -1.277607 7 1 0 -2.239743 0.347072 -2.005705 8 1 0 -1.348268 -1.105978 -1.424389 9 6 0 1.094630 0.148871 -1.031113 10 1 0 1.549646 -0.811569 -1.198174 11 6 0 1.087160 0.656919 0.261788 12 1 0 1.763989 0.243886 0.989240 13 1 0 0.876627 1.700143 0.407356 14 6 0 0.200965 0.626129 -1.981808 15 1 0 0.203517 0.190481 -2.965690 16 1 0 -0.064891 1.666869 -1.969569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075843 0.000000 3 C 1.389196 2.121585 0.000000 4 H 2.130046 2.437304 1.075990 0.000000 5 H 2.126321 3.055533 1.074139 1.802192 0.000000 6 C 1.389329 2.121072 2.413036 3.378885 2.705525 7 H 2.130300 2.436703 3.378980 4.251646 3.756578 8 H 2.128678 3.057002 2.708110 3.759391 2.558188 9 C 2.879294 3.577470 2.677575 3.480468 2.777254 10 H 3.577068 4.429242 3.204721 4.048370 2.927542 11 C 2.678365 3.205613 2.020741 2.457911 2.390794 12 H 3.480854 4.048727 2.457557 2.633636 2.543658 13 H 2.778244 2.928757 2.390689 2.543621 3.103933 14 C 2.675712 3.200853 3.146202 4.035453 3.447848 15 H 3.478278 4.042945 4.036748 4.999719 4.165983 16 H 2.774101 2.921675 3.445626 4.161614 4.021088 6 7 8 9 10 6 C 0.000000 7 H 1.076041 0.000000 8 H 1.074226 1.801114 0.000000 9 C 2.676631 3.479533 2.774358 0.000000 10 H 3.201425 4.044011 2.921601 1.075822 0.000000 11 C 3.147641 4.038046 3.447073 1.389159 2.121754 12 H 4.036869 5.001022 4.163399 2.130469 2.438178 13 H 3.449249 4.167185 4.022408 2.126773 3.056039 14 C 2.019930 2.456726 2.389777 1.389328 2.121319 15 H 2.455958 2.629755 2.542529 2.130352 2.437269 16 H 2.390589 2.544238 3.103700 2.128263 3.056866 11 12 13 14 15 11 C 0.000000 12 H 1.076049 0.000000 13 H 1.074165 1.801856 0.000000 14 C 2.412470 3.378799 2.705205 0.000000 15 H 3.378610 4.251988 3.756274 1.076020 0.000000 16 H 2.706691 3.758222 2.556822 1.074230 1.801116 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412776 0.008589 -0.276513 2 1 0 -1.809790 0.009358 -1.276422 3 6 0 -0.969423 1.212923 0.255354 4 1 0 -1.287582 2.133633 -0.201617 5 1 0 -0.814370 1.284346 1.315841 6 6 0 -0.984412 -1.200065 0.258177 7 1 0 -1.314419 -2.117925 -0.196237 8 1 0 -0.826529 -1.273812 1.318176 9 6 0 1.412755 -0.009438 0.277008 10 1 0 1.809204 -0.014059 1.277108 11 6 0 0.985672 1.200493 -0.255372 12 1 0 1.314985 2.117443 0.201396 13 1 0 0.831407 1.274325 -1.315835 14 6 0 0.968292 -1.211913 -0.258473 15 1 0 1.285986 -2.134442 0.195211 16 1 0 0.810465 -1.282409 -1.318704 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904837 4.0334127 2.4707982 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7503451838 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000096 -0.000423 0.005294 Ang= -0.61 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619317733 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294804 -0.000076647 0.000066002 2 1 0.000189018 0.000099814 -0.000050802 3 6 -0.000092384 -0.000235734 -0.000241157 4 1 0.000002361 -0.000097067 0.000006836 5 1 0.000070749 -0.000049723 0.000183408 6 6 0.000239885 0.000012157 -0.000143489 7 1 -0.000043296 0.000000304 0.000080864 8 1 -0.000129684 -0.000037397 0.000241240 9 6 0.000212707 0.000191683 -0.000161344 10 1 -0.000171234 -0.000097521 0.000104471 11 6 -0.000167889 0.000144637 -0.000038468 12 1 0.000008086 0.000062470 -0.000079391 13 1 0.000068865 0.000048865 0.000070703 14 6 -0.000181323 0.000002936 -0.000115397 15 1 0.000107200 0.000005290 0.000005976 16 1 0.000181742 0.000025931 0.000070549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294804 RMS 0.000129788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326158 RMS 0.000106803 Search for a saddle point. Step number 15 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23315 0.00278 0.00963 0.01218 0.01473 Eigenvalues --- 0.01580 0.02124 0.02323 0.02519 0.02843 Eigenvalues --- 0.03659 0.04749 0.05772 0.06467 0.06897 Eigenvalues --- 0.08897 0.09853 0.12213 0.12665 0.13415 Eigenvalues --- 0.13756 0.13888 0.15285 0.16087 0.19150 Eigenvalues --- 0.26097 0.27235 0.31401 0.34639 0.35667 Eigenvalues --- 0.36648 0.38899 0.39311 0.39914 0.40029 Eigenvalues --- 0.40361 0.40392 0.41692 0.48740 0.54629 Eigenvalues --- 0.65687 1.07126 Eigenvectors required to have negative eigenvalues: R6 D12 D31 D13 D33 1 -0.26409 -0.24564 -0.24515 0.22468 0.22008 R15 R3 R2 R14 D2 1 -0.21890 -0.21682 0.21010 0.20671 -0.20537 RFO step: Lambda0=3.163617933D-08 Lambda=-1.14229224D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00512769 RMS(Int)= 0.00002306 Iteration 2 RMS(Cart)= 0.00002773 RMS(Int)= 0.00000533 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00000 0.00000 0.00005 0.00005 2.03310 R2 2.62520 -0.00011 0.00000 0.00062 0.00062 2.62582 R3 2.62545 -0.00016 0.00000 0.00012 0.00012 2.62557 R4 2.03333 -0.00005 0.00000 0.00010 0.00011 2.03343 R5 2.02983 -0.00004 0.00000 0.00028 0.00028 2.03011 R6 3.81865 0.00010 0.00000 -0.00554 -0.00555 3.81309 R7 4.51775 0.00011 0.00000 0.00106 0.00106 4.51881 R8 4.80675 -0.00002 0.00000 0.00875 0.00875 4.81550 R9 4.51795 0.00015 0.00000 0.00150 0.00150 4.51944 R10 4.80682 -0.00004 0.00000 0.00960 0.00960 4.81642 R11 2.03342 -0.00003 0.00000 -0.00004 -0.00004 2.03339 R12 2.02999 -0.00002 0.00000 0.00019 0.00019 2.03019 R13 2.03301 0.00000 0.00000 0.00005 0.00005 2.03306 R14 2.62513 0.00004 0.00000 0.00062 0.00062 2.62575 R15 2.62545 -0.00003 0.00000 0.00012 0.00012 2.62557 R16 2.03344 -0.00005 0.00000 0.00015 0.00016 2.03359 R17 2.02988 -0.00006 0.00000 0.00026 0.00027 2.03015 R18 2.03338 -0.00001 0.00000 -0.00005 -0.00005 2.03333 R19 2.03000 -0.00002 0.00000 0.00019 0.00019 2.03019 A1 2.06348 0.00004 0.00000 -0.00072 -0.00072 2.06275 A2 2.06246 0.00020 0.00000 0.00034 0.00033 2.06280 A3 2.10417 -0.00026 0.00000 -0.00182 -0.00183 2.10234 A4 2.07699 0.00003 0.00000 0.00051 0.00051 2.07750 A5 2.07340 0.00006 0.00000 -0.00160 -0.00160 2.07180 A6 1.77898 0.00000 0.00000 -0.00123 -0.00123 1.77774 A7 1.58184 0.00004 0.00000 -0.00463 -0.00462 1.57722 A8 1.98787 -0.00009 0.00000 -0.00054 -0.00054 1.98733 A9 1.75586 -0.00005 0.00000 0.00055 0.00054 1.75640 A10 2.13935 0.00001 0.00000 0.00415 0.00413 2.14349 A11 1.27663 0.00000 0.00000 -0.00630 -0.00631 1.27032 A12 2.07714 -0.00001 0.00000 0.00061 0.00061 2.07775 A13 2.07693 -0.00033 0.00000 -0.00162 -0.00162 2.07531 A14 1.98583 0.00016 0.00000 -0.00007 -0.00007 1.98576 A15 2.06383 -0.00012 0.00000 -0.00074 -0.00075 2.06308 A16 2.06289 0.00003 0.00000 0.00040 0.00039 2.06327 A17 2.10340 0.00009 0.00000 -0.00188 -0.00188 2.10152 A18 1.77823 0.00014 0.00000 -0.00134 -0.00135 1.77688 A19 1.75541 -0.00007 0.00000 0.00061 0.00061 1.75602 A20 1.58096 0.00018 0.00000 -0.00485 -0.00485 1.57611 A21 2.13918 -0.00001 0.00000 0.00384 0.00382 2.14301 A22 2.07766 -0.00002 0.00000 0.00053 0.00053 2.07819 A23 2.07415 -0.00002 0.00000 -0.00115 -0.00115 2.07300 A24 1.98718 -0.00002 0.00000 -0.00084 -0.00084 1.98633 A25 1.27699 0.00000 0.00000 -0.00598 -0.00599 1.27100 A26 2.07726 -0.00004 0.00000 0.00059 0.00059 2.07785 A27 2.07625 -0.00023 0.00000 -0.00185 -0.00186 2.07439 A28 1.98586 0.00013 0.00000 -0.00002 -0.00003 1.98584 D1 0.31028 0.00010 0.00000 0.01175 0.01175 0.32204 D2 2.86606 0.00007 0.00000 0.00860 0.00860 2.87466 D3 -1.59908 0.00016 0.00000 0.01169 0.01169 -1.58739 D4 -1.17694 0.00014 0.00000 0.00969 0.00968 -1.16726 D5 3.10148 0.00009 0.00000 0.00484 0.00484 3.10632 D6 -0.62593 0.00006 0.00000 0.00169 0.00169 -0.62424 D7 1.19211 0.00014 0.00000 0.00478 0.00479 1.19689 D8 1.61425 0.00013 0.00000 0.00278 0.00277 1.61703 D9 -0.31071 -0.00011 0.00000 -0.00575 -0.00575 -0.31646 D10 -2.86885 0.00015 0.00000 -0.00373 -0.00374 -2.87259 D11 -3.10210 -0.00006 0.00000 0.00136 0.00136 -3.10074 D12 0.62294 0.00020 0.00000 0.00338 0.00338 0.62632 D13 2.24416 0.00002 0.00000 0.00280 0.00279 2.24695 D14 -1.45471 0.00003 0.00000 0.00016 0.00016 -1.45455 D15 0.29847 -0.00010 0.00000 0.00749 0.00749 0.30597 D16 -0.95529 0.00003 0.00000 -0.00854 -0.00854 -0.96383 D17 -3.10121 0.00004 0.00000 -0.00886 -0.00886 -3.11008 D18 -3.10093 0.00002 0.00000 -0.00886 -0.00885 -3.10978 D19 1.03633 0.00003 0.00000 -0.00918 -0.00917 1.02716 D20 -1.59880 0.00013 0.00000 0.01154 0.01155 -1.58725 D21 -1.17680 0.00013 0.00000 0.00942 0.00941 -1.16739 D22 0.30981 0.00013 0.00000 0.01162 0.01162 0.32143 D23 2.86670 0.00002 0.00000 0.00867 0.00866 2.87536 D24 1.19250 0.00016 0.00000 0.00456 0.00457 1.19707 D25 1.61450 0.00016 0.00000 0.00244 0.00244 1.61693 D26 3.10111 0.00016 0.00000 0.00464 0.00464 3.10575 D27 -0.62519 0.00005 0.00000 0.00169 0.00169 -0.62350 D28 -0.31146 -0.00010 0.00000 -0.00565 -0.00565 -0.31711 D29 -2.86863 0.00012 0.00000 -0.00327 -0.00327 -2.87190 D30 -3.10295 -0.00010 0.00000 0.00155 0.00155 -3.10140 D31 0.62307 0.00012 0.00000 0.00393 0.00393 0.62700 D32 0.29818 -0.00009 0.00000 0.00744 0.00745 0.30562 D33 2.24311 0.00016 0.00000 0.00258 0.00257 2.24568 D34 -1.45430 0.00005 0.00000 0.00022 0.00022 -1.45408 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.018178 0.001800 NO RMS Displacement 0.005129 0.001200 NO Predicted change in Energy=-5.706385D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570610 0.446542 0.015526 2 1 0 -2.020635 1.409837 0.179959 3 6 0 -0.676030 -0.030764 0.965623 4 1 0 -0.680019 0.402302 1.950668 5 1 0 -0.413526 -1.072368 0.949816 6 6 0 -1.562732 -0.062116 -1.277385 7 1 0 -2.239464 0.350365 -2.005201 8 1 0 -1.352680 -1.105505 -1.423674 9 6 0 1.094695 0.149076 -1.029835 10 1 0 1.545306 -0.814382 -1.191539 11 6 0 1.084180 0.660682 0.261996 12 1 0 1.762806 0.253506 0.991195 13 1 0 0.870680 1.704038 0.403280 14 6 0 0.201424 0.624622 -1.981846 15 1 0 0.203366 0.187000 -2.964823 16 1 0 -0.060900 1.666386 -1.971966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075871 0.000000 3 C 1.389524 2.121453 0.000000 4 H 2.130700 2.438809 1.076046 0.000000 5 H 2.125754 3.055622 1.074289 1.802047 0.000000 6 C 1.389393 2.121361 2.412117 3.378637 2.702167 7 H 2.130717 2.438297 3.378666 4.252466 3.753711 8 H 2.127825 3.056918 2.705857 3.756612 2.552756 9 C 2.878388 3.571891 2.673885 3.478093 2.772305 10 H 3.571536 4.420871 3.194016 4.038051 2.913586 11 C 2.674792 3.194971 2.017802 2.455762 2.391585 12 H 3.478629 4.038519 2.455481 2.628711 2.548740 13 H 2.773364 2.914813 2.391251 2.548253 3.107462 14 C 2.676062 3.198047 3.144364 4.036215 3.442757 15 H 3.478050 4.041183 4.033505 4.998877 4.158240 16 H 2.778015 2.921842 3.447917 4.167526 4.020190 6 7 8 9 10 6 C 0.000000 7 H 1.076023 0.000000 8 H 1.074328 1.801143 0.000000 9 C 2.677275 3.479724 2.778260 0.000000 10 H 3.198933 4.042669 2.921808 1.075849 0.000000 11 C 3.146152 4.035231 3.449520 1.389489 2.121607 12 H 4.037979 5.000594 4.169504 2.131160 2.439677 13 H 3.444623 4.160074 4.021769 2.126478 3.056307 14 C 2.019930 2.456358 2.391680 1.389389 2.121636 15 H 2.455322 2.629635 2.543027 2.130748 2.438874 16 H 2.392836 2.545420 3.106879 2.127261 3.056661 11 12 13 14 15 11 C 0.000000 12 H 1.076131 0.000000 13 H 1.074307 1.801549 0.000000 14 C 2.411511 3.378552 2.702197 0.000000 15 H 3.378250 4.252806 3.753776 1.075993 0.000000 16 H 2.704299 3.755324 2.551676 1.074329 1.801162 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411958 0.012221 -0.278047 2 1 0 -1.801336 0.016971 -1.280973 3 6 0 -0.964929 1.213643 0.258170 4 1 0 -1.282395 2.137295 -0.193445 5 1 0 -0.810187 1.279269 1.319229 6 6 0 -0.987376 -1.198368 0.255449 7 1 0 -1.317609 -2.115018 -0.201194 8 1 0 -0.834746 -1.273367 1.316232 9 6 0 1.412014 -0.010852 0.278516 10 1 0 1.800943 -0.012848 1.281602 11 6 0 0.985638 1.197822 -0.258130 12 1 0 1.317617 2.116512 0.193373 13 1 0 0.831595 1.266912 -1.319088 14 6 0 0.966726 -1.213614 -0.255792 15 1 0 1.281135 -2.136132 0.200135 16 1 0 0.814292 -1.284705 -1.316873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914951 4.0376725 2.4739091 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8087500570 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 0.000404 0.000903 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619319008 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057529 0.000091763 -0.000365235 2 1 -0.000118336 -0.000067022 0.000021940 3 6 -0.000047113 -0.000144168 -0.000073782 4 1 0.000053506 0.000000158 -0.000063326 5 1 0.000093696 0.000012970 0.000254278 6 6 -0.000157730 0.000052331 0.000284874 7 1 -0.000017915 0.000058197 0.000077659 8 1 0.000023398 0.000053308 0.000101029 9 6 -0.000271653 0.000022958 -0.000300380 10 1 0.000098021 0.000065244 -0.000051102 11 6 -0.000082996 0.000025100 0.000175527 12 1 -0.000084887 -0.000047563 -0.000111183 13 1 0.000099736 -0.000000406 0.000085950 14 6 0.000435735 -0.000008107 -0.000116167 15 1 0.000099893 -0.000042897 0.000010330 16 1 -0.000065825 -0.000071866 0.000069588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435735 RMS 0.000136423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000598235 RMS 0.000184701 Search for a saddle point. Step number 16 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21126 0.00153 0.00964 0.01111 0.01472 Eigenvalues --- 0.01613 0.01947 0.02435 0.02521 0.02862 Eigenvalues --- 0.03724 0.04601 0.05782 0.06421 0.06927 Eigenvalues --- 0.08972 0.09942 0.12212 0.12646 0.13407 Eigenvalues --- 0.13743 0.13922 0.15266 0.16082 0.19515 Eigenvalues --- 0.26107 0.27910 0.31369 0.34460 0.35797 Eigenvalues --- 0.36647 0.38940 0.39312 0.39918 0.40029 Eigenvalues --- 0.40361 0.40412 0.42221 0.48738 0.54657 Eigenvalues --- 0.65727 1.06885 Eigenvectors required to have negative eigenvalues: D12 R6 D31 D13 R15 1 -0.25754 -0.25687 -0.25306 0.22095 -0.21729 R3 R2 R14 D33 D2 1 -0.21530 0.20490 0.20091 0.20012 -0.19561 RFO step: Lambda0=3.849315037D-06 Lambda=-1.09661923D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00293609 RMS(Int)= 0.00000791 Iteration 2 RMS(Cart)= 0.00001089 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00001 0.00000 -0.00005 -0.00005 2.03306 R2 2.62582 0.00019 0.00000 -0.00010 -0.00010 2.62572 R3 2.62557 -0.00049 0.00000 -0.00053 -0.00053 2.62504 R4 2.03343 -0.00013 0.00000 -0.00004 -0.00003 2.03340 R5 2.03011 0.00007 0.00000 -0.00010 -0.00010 2.03002 R6 3.81309 0.00033 0.00000 0.00360 0.00359 3.81668 R7 4.51881 0.00004 0.00000 0.00092 0.00092 4.51973 R8 4.81550 -0.00008 0.00000 -0.00558 -0.00558 4.80992 R9 4.51944 0.00010 0.00000 -0.00016 -0.00017 4.51928 R10 4.81642 -0.00013 0.00000 -0.00666 -0.00666 4.80977 R11 2.03339 -0.00002 0.00000 -0.00009 -0.00009 2.03329 R12 2.03019 -0.00006 0.00000 -0.00014 -0.00014 2.03005 R13 2.03306 -0.00001 0.00000 0.00003 0.00003 2.03309 R14 2.62575 0.00038 0.00000 0.00003 0.00003 2.62579 R15 2.62557 -0.00032 0.00000 -0.00049 -0.00049 2.62508 R16 2.03359 -0.00013 0.00000 -0.00029 -0.00029 2.03330 R17 2.03015 0.00005 0.00000 -0.00014 -0.00014 2.03000 R18 2.03333 0.00001 0.00000 0.00000 0.00000 2.03334 R19 2.03019 -0.00005 0.00000 -0.00014 -0.00014 2.03005 A1 2.06275 -0.00004 0.00000 -0.00006 -0.00006 2.06269 A2 2.06280 -0.00010 0.00000 0.00046 0.00046 2.06326 A3 2.10234 0.00018 0.00000 0.00035 0.00035 2.10269 A4 2.07750 -0.00023 0.00000 0.00004 0.00004 2.07754 A5 2.07180 0.00015 0.00000 0.00273 0.00272 2.07452 A6 1.77774 0.00032 0.00000 -0.00022 -0.00021 1.77753 A7 1.57722 0.00021 0.00000 0.00190 0.00191 1.57913 A8 1.98733 0.00000 0.00000 -0.00080 -0.00080 1.98652 A9 1.75640 -0.00004 0.00000 -0.00139 -0.00139 1.75501 A10 2.14349 -0.00012 0.00000 -0.00250 -0.00252 2.14097 A11 1.27032 0.00011 0.00000 0.00418 0.00418 1.27450 A12 2.07775 -0.00009 0.00000 -0.00045 -0.00046 2.07730 A13 2.07531 -0.00008 0.00000 -0.00111 -0.00111 2.07420 A14 1.98576 0.00013 0.00000 0.00084 0.00084 1.98661 A15 2.06308 -0.00023 0.00000 -0.00058 -0.00058 2.06251 A16 2.06327 -0.00029 0.00000 -0.00039 -0.00039 2.06288 A17 2.10152 0.00060 0.00000 0.00178 0.00178 2.10330 A18 1.77688 0.00049 0.00000 0.00130 0.00130 1.77818 A19 1.75602 -0.00006 0.00000 -0.00044 -0.00044 1.75558 A20 1.57611 0.00041 0.00000 0.00387 0.00387 1.57998 A21 2.14301 -0.00015 0.00000 -0.00169 -0.00170 2.14131 A22 2.07819 -0.00029 0.00000 -0.00123 -0.00122 2.07696 A23 2.07300 0.00002 0.00000 0.00059 0.00059 2.07360 A24 1.98633 0.00011 0.00000 0.00087 0.00087 1.98720 A25 1.27100 0.00011 0.00000 0.00300 0.00300 1.27400 A26 2.07785 -0.00014 0.00000 -0.00066 -0.00066 2.07718 A27 2.07439 0.00006 0.00000 0.00051 0.00051 2.07491 A28 1.98584 0.00008 0.00000 0.00071 0.00071 1.98655 D1 0.32204 0.00003 0.00000 -0.00639 -0.00639 0.31565 D2 2.87466 -0.00012 0.00000 -0.00307 -0.00307 2.87159 D3 -1.58739 -0.00003 0.00000 -0.00457 -0.00457 -1.59196 D4 -1.16726 -0.00005 0.00000 -0.00359 -0.00359 -1.17085 D5 3.10632 0.00013 0.00000 -0.00397 -0.00397 3.10235 D6 -0.62424 -0.00001 0.00000 -0.00065 -0.00065 -0.62489 D7 1.19689 0.00007 0.00000 -0.00215 -0.00215 1.19475 D8 1.61703 0.00005 0.00000 -0.00117 -0.00117 1.61586 D9 -0.31646 0.00003 0.00000 0.00044 0.00044 -0.31602 D10 -2.87259 0.00006 0.00000 0.00149 0.00149 -2.87110 D11 -3.10074 -0.00008 0.00000 -0.00187 -0.00187 -3.10261 D12 0.62632 -0.00005 0.00000 -0.00083 -0.00083 0.62550 D13 2.24695 0.00029 0.00000 -0.00264 -0.00265 2.24431 D14 -1.45455 0.00007 0.00000 0.00070 0.00070 -1.45386 D15 0.30597 -0.00005 0.00000 -0.00578 -0.00577 0.30019 D16 -0.96383 -0.00028 0.00000 0.00464 0.00463 -0.95919 D17 -3.11008 -0.00013 0.00000 0.00566 0.00566 -3.10442 D18 -3.10978 -0.00013 0.00000 0.00519 0.00519 -3.10459 D19 1.02716 0.00003 0.00000 0.00621 0.00621 1.03337 D20 -1.58725 -0.00007 0.00000 -0.00512 -0.00512 -1.59237 D21 -1.16739 -0.00007 0.00000 -0.00366 -0.00366 -1.17105 D22 0.32143 0.00006 0.00000 -0.00531 -0.00531 0.31612 D23 2.87536 -0.00019 0.00000 -0.00458 -0.00458 2.87078 D24 1.19707 0.00010 0.00000 -0.00266 -0.00266 1.19442 D25 1.61693 0.00009 0.00000 -0.00120 -0.00120 1.61573 D26 3.10575 0.00023 0.00000 -0.00285 -0.00285 3.10290 D27 -0.62350 -0.00002 0.00000 -0.00212 -0.00212 -0.62562 D28 -0.31711 0.00004 0.00000 0.00188 0.00188 -0.31523 D29 -2.87190 0.00001 0.00000 0.00061 0.00061 -2.87129 D30 -3.10140 -0.00014 0.00000 -0.00054 -0.00054 -3.10194 D31 0.62700 -0.00017 0.00000 -0.00181 -0.00181 0.62519 D32 0.30562 -0.00002 0.00000 -0.00512 -0.00512 0.30050 D33 2.24568 0.00046 0.00000 -0.00037 -0.00037 2.24531 D34 -1.45408 0.00010 0.00000 -0.00036 -0.00036 -1.45444 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.011622 0.001800 NO RMS Displacement 0.002937 0.001200 NO Predicted change in Energy=-3.557828D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571337 0.446663 0.014856 2 1 0 -2.023424 1.409043 0.178829 3 6 0 -0.678166 -0.029559 0.966741 4 1 0 -0.681150 0.406975 1.950236 5 1 0 -0.414228 -1.070802 0.955053 6 6 0 -1.561803 -0.062880 -1.277393 7 1 0 -2.238990 0.348120 -2.005551 8 1 0 -1.350662 -1.106279 -1.421491 9 6 0 1.094355 0.149941 -1.031146 10 1 0 1.547073 -0.812153 -1.195175 11 6 0 1.084964 0.658690 0.261841 12 1 0 1.762795 0.247356 0.989218 13 1 0 0.873556 1.701989 0.406096 14 6 0 0.201328 0.625899 -1.982804 15 1 0 0.204725 0.189198 -2.966190 16 1 0 -0.063176 1.667018 -1.971325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.389470 2.121344 0.000000 4 H 2.130658 2.437975 1.076027 0.000000 5 H 2.127339 3.056414 1.074238 1.801517 0.000000 6 C 1.389112 2.121376 2.412066 3.378447 2.704931 7 H 2.130145 2.437938 3.378362 4.251892 3.756098 8 H 2.126833 3.056219 2.704668 3.755893 2.554629 9 C 2.878902 3.573503 2.676864 3.479530 2.776873 10 H 3.573972 4.423804 3.199690 4.042878 2.921828 11 C 2.676171 3.198749 2.019702 2.456257 2.391498 12 H 3.479302 4.042487 2.456720 2.630951 2.545218 13 H 2.776043 2.920610 2.391740 2.545298 3.106141 14 C 2.676772 3.199295 3.146894 4.036768 3.448000 15 H 3.479557 4.042748 4.036742 5.000345 4.164954 16 H 2.776460 2.921007 3.448016 4.165122 4.022758 6 7 8 9 10 6 C 0.000000 7 H 1.075973 0.000000 8 H 1.074256 1.801535 0.000000 9 C 2.676024 3.478495 2.776430 0.000000 10 H 3.198949 4.041932 2.921403 1.075864 0.000000 11 C 3.145676 4.035615 3.446882 1.389507 2.121278 12 H 4.035681 4.999308 4.163828 2.130299 2.437349 13 H 3.446719 4.163766 4.021640 2.126798 3.055912 14 C 2.020061 2.456182 2.392526 1.389131 2.121174 15 H 2.456867 2.630556 2.546288 2.130111 2.437436 16 H 2.391646 2.544569 3.106624 2.127284 3.056403 11 12 13 14 15 11 C 0.000000 12 H 1.075978 0.000000 13 H 1.074232 1.801869 0.000000 14 C 2.412533 3.378519 2.704941 0.000000 15 H 3.378671 4.251613 3.756086 1.075996 0.000000 16 H 2.705915 3.756917 2.555547 1.074255 1.801522 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412399 -0.007668 -0.277797 2 1 0 -1.803858 -0.009760 -1.279896 3 6 0 -0.983459 1.201050 0.256655 4 1 0 -1.311721 2.119134 -0.198537 5 1 0 -0.829544 1.273502 1.317338 6 6 0 -0.970096 -1.210979 0.257032 7 1 0 -1.288391 -2.132694 -0.197774 8 1 0 -0.816020 -1.281091 1.317867 9 6 0 1.412420 0.007342 0.277406 10 1 0 1.804508 0.009620 1.279276 11 6 0 0.969903 1.211380 -0.256636 12 1 0 1.289052 2.132605 0.198577 13 1 0 0.815513 1.281538 -1.317397 14 6 0 0.983504 -1.201114 -0.256775 15 1 0 1.312092 -2.118946 0.198617 16 1 0 0.829133 -1.273973 -1.317381 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909596 4.0349836 2.4721950 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7754491392 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000138 -0.000092 -0.006816 Ang= 0.78 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322026 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069335 0.000023296 0.000163813 2 1 -0.000015054 -0.000003038 -0.000022356 3 6 0.000105265 0.000041074 -0.000103494 4 1 -0.000058078 -0.000011390 -0.000033220 5 1 -0.000041243 -0.000021704 0.000031553 6 6 -0.000188899 -0.000083182 -0.000018610 7 1 -0.000032580 -0.000006460 0.000005879 8 1 0.000032682 0.000021783 -0.000063237 9 6 0.000092012 -0.000105677 0.000152002 10 1 -0.000009736 -0.000000233 -0.000028733 11 6 -0.000072762 0.000054443 -0.000220037 12 1 0.000002324 0.000038965 0.000014515 13 1 0.000048509 0.000012596 0.000116762 14 6 0.000038783 0.000044713 0.000005660 15 1 0.000010454 0.000003365 0.000004477 16 1 0.000018988 -0.000008551 -0.000004973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220037 RMS 0.000070141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000271835 RMS 0.000072431 Search for a saddle point. Step number 17 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20995 0.00501 0.00914 0.01097 0.01473 Eigenvalues --- 0.01776 0.01959 0.02003 0.02537 0.02761 Eigenvalues --- 0.03946 0.04618 0.05861 0.06600 0.07016 Eigenvalues --- 0.09449 0.09989 0.12213 0.12697 0.13410 Eigenvalues --- 0.13747 0.13877 0.15329 0.16111 0.19741 Eigenvalues --- 0.26302 0.28788 0.31387 0.34541 0.35857 Eigenvalues --- 0.36655 0.38981 0.39323 0.39921 0.40031 Eigenvalues --- 0.40362 0.40430 0.42734 0.48745 0.54703 Eigenvalues --- 0.65989 1.06760 Eigenvectors required to have negative eigenvalues: D31 D12 R6 R3 R15 1 -0.28688 -0.27409 -0.24857 -0.22591 -0.22404 D33 R2 R14 D13 D29 1 0.21251 0.20716 0.20656 0.20519 -0.17548 RFO step: Lambda0=2.434538975D-07 Lambda=-1.87563604D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00142390 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00005 0.00005 2.03311 R2 2.62572 0.00003 0.00000 -0.00022 -0.00022 2.62550 R3 2.62504 0.00009 0.00000 0.00014 0.00014 2.62518 R4 2.03340 -0.00004 0.00000 -0.00016 -0.00016 2.03324 R5 2.03002 0.00001 0.00000 -0.00003 -0.00003 2.02999 R6 3.81668 0.00011 0.00000 0.00237 0.00237 3.81905 R7 4.51973 0.00005 0.00000 0.00189 0.00189 4.52163 R8 4.80992 -0.00004 0.00000 -0.00013 -0.00013 4.80979 R9 4.51928 0.00002 0.00000 0.00166 0.00166 4.52094 R10 4.80977 -0.00001 0.00000 -0.00158 -0.00158 4.80819 R11 2.03329 0.00001 0.00000 0.00006 0.00006 2.03335 R12 2.03005 -0.00001 0.00000 -0.00005 -0.00005 2.03000 R13 2.03309 0.00000 0.00000 -0.00004 -0.00004 2.03305 R14 2.62579 -0.00009 0.00000 -0.00038 -0.00038 2.62541 R15 2.62508 -0.00003 0.00000 0.00003 0.00003 2.62511 R16 2.03330 -0.00004 0.00000 0.00006 0.00006 2.03337 R17 2.03000 0.00003 0.00000 0.00009 0.00009 2.03010 R18 2.03334 -0.00001 0.00000 -0.00006 -0.00006 2.03328 R19 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 A1 2.06269 -0.00009 0.00000 -0.00029 -0.00029 2.06240 A2 2.06326 -0.00015 0.00000 -0.00079 -0.00079 2.06246 A3 2.10269 0.00027 0.00000 0.00146 0.00145 2.10415 A4 2.07754 -0.00013 0.00000 -0.00113 -0.00113 2.07641 A5 2.07452 -0.00001 0.00000 -0.00007 -0.00007 2.07445 A6 1.77753 0.00021 0.00000 0.00073 0.00073 1.77826 A7 1.57913 0.00019 0.00000 0.00187 0.00187 1.58099 A8 1.98652 0.00006 0.00000 0.00077 0.00077 1.98730 A9 1.75501 -0.00002 0.00000 0.00032 0.00032 1.75533 A10 2.14097 -0.00005 0.00000 -0.00063 -0.00063 2.14034 A11 1.27450 0.00003 0.00000 0.00080 0.00080 1.27530 A12 2.07730 -0.00005 0.00000 -0.00043 -0.00043 2.07687 A13 2.07420 0.00010 0.00000 0.00110 0.00110 2.07530 A14 1.98661 -0.00003 0.00000 0.00015 0.00015 1.98675 A15 2.06251 0.00003 0.00000 0.00028 0.00028 2.06279 A16 2.06288 -0.00001 0.00000 0.00026 0.00026 2.06314 A17 2.10330 -0.00001 0.00000 -0.00033 -0.00033 2.10297 A18 1.77818 0.00010 0.00000 -0.00093 -0.00093 1.77725 A19 1.75558 -0.00002 0.00000 -0.00122 -0.00122 1.75436 A20 1.57998 0.00005 0.00000 -0.00028 -0.00028 1.57970 A21 2.14131 -0.00003 0.00000 -0.00053 -0.00054 2.14077 A22 2.07696 -0.00008 0.00000 0.00033 0.00033 2.07730 A23 2.07360 0.00008 0.00000 0.00182 0.00182 2.07542 A24 1.98720 -0.00002 0.00000 -0.00086 -0.00086 1.98634 A25 1.27400 0.00004 0.00000 0.00133 0.00133 1.27532 A26 2.07718 -0.00001 0.00000 -0.00006 -0.00006 2.07712 A27 2.07491 -0.00001 0.00000 -0.00072 -0.00072 2.07418 A28 1.98655 0.00000 0.00000 0.00034 0.00034 1.98689 D1 0.31565 0.00006 0.00000 -0.00142 -0.00142 0.31422 D2 2.87159 -0.00007 0.00000 -0.00195 -0.00195 2.86964 D3 -1.59196 -0.00001 0.00000 -0.00183 -0.00183 -1.59378 D4 -1.17085 -0.00001 0.00000 -0.00143 -0.00143 -1.17228 D5 3.10235 0.00013 0.00000 -0.00042 -0.00042 3.10193 D6 -0.62489 -0.00001 0.00000 -0.00095 -0.00095 -0.62584 D7 1.19475 0.00006 0.00000 -0.00083 -0.00083 1.19392 D8 1.61586 0.00006 0.00000 -0.00043 -0.00043 1.61543 D9 -0.31602 0.00002 0.00000 0.00097 0.00097 -0.31505 D10 -2.87110 0.00000 0.00000 -0.00058 -0.00058 -2.87168 D11 -3.10261 -0.00006 0.00000 -0.00013 -0.00013 -3.10274 D12 0.62550 -0.00008 0.00000 -0.00168 -0.00168 0.62381 D13 2.24431 0.00022 0.00000 0.00040 0.00040 2.24470 D14 -1.45386 0.00003 0.00000 -0.00070 -0.00070 -1.45455 D15 0.30019 0.00000 0.00000 -0.00173 -0.00173 0.29847 D16 -0.95919 -0.00012 0.00000 0.00118 0.00118 -0.95802 D17 -3.10442 -0.00006 0.00000 0.00160 0.00160 -3.10282 D18 -3.10459 -0.00005 0.00000 0.00201 0.00202 -3.10258 D19 1.03337 0.00001 0.00000 0.00244 0.00244 1.03581 D20 -1.59237 0.00002 0.00000 -0.00048 -0.00048 -1.59284 D21 -1.17105 0.00001 0.00000 -0.00040 -0.00040 -1.17145 D22 0.31612 0.00003 0.00000 -0.00244 -0.00244 0.31368 D23 2.87078 -0.00002 0.00000 -0.00036 -0.00036 2.87042 D24 1.19442 0.00005 0.00000 0.00023 0.00023 1.19465 D25 1.61573 0.00004 0.00000 0.00031 0.00031 1.61604 D26 3.10290 0.00006 0.00000 -0.00173 -0.00173 3.10117 D27 -0.62562 0.00001 0.00000 0.00035 0.00035 -0.62527 D28 -0.31523 0.00001 0.00000 -0.00113 -0.00113 -0.31636 D29 -2.87129 0.00003 0.00000 -0.00041 -0.00041 -2.87170 D30 -3.10194 -0.00003 0.00000 -0.00184 -0.00184 -3.10378 D31 0.62519 0.00000 0.00000 -0.00113 -0.00113 0.62406 D32 0.30050 -0.00002 0.00000 -0.00258 -0.00258 0.29792 D33 2.24531 0.00010 0.00000 -0.00180 -0.00180 2.24351 D34 -1.45444 0.00002 0.00000 0.00051 0.00050 -1.45394 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.004759 0.001800 NO RMS Displacement 0.001424 0.001200 NO Predicted change in Energy=-8.160132D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571471 0.445784 0.014472 2 1 0 -2.025032 1.407506 0.178412 3 6 0 -0.678032 -0.028863 0.966724 4 1 0 -0.682143 0.409387 1.949361 5 1 0 -0.413863 -1.070046 0.956333 6 6 0 -1.562851 -0.063505 -1.277963 7 1 0 -2.241192 0.347510 -2.005085 8 1 0 -1.349876 -1.106270 -1.423762 9 6 0 1.094581 0.149469 -1.031175 10 1 0 1.546784 -0.812822 -1.195335 11 6 0 1.086519 0.658913 0.261330 12 1 0 1.763195 0.246471 0.989204 13 1 0 0.876075 1.702251 0.407071 14 6 0 0.201204 0.626024 -1.982230 15 1 0 0.204492 0.190099 -2.965928 16 1 0 -0.062529 1.667311 -1.969635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075874 0.000000 3 C 1.389355 2.121084 0.000000 4 H 2.129795 2.436361 1.075944 0.000000 5 H 2.127181 3.056025 1.074223 1.801888 0.000000 6 C 1.389185 2.120970 2.413032 3.378593 2.706543 7 H 2.129974 2.436796 3.378871 4.251129 3.757471 8 H 2.127555 3.056446 2.706770 3.757797 2.557789 9 C 2.879064 3.574596 2.676856 3.479640 2.777194 10 H 3.573686 4.424353 3.199828 4.043639 2.922324 11 C 2.677923 3.201408 2.020954 2.457616 2.392379 12 H 3.479918 4.044261 2.456808 2.632132 2.544382 13 H 2.779087 2.924992 2.392742 2.545230 3.106648 14 C 2.676132 3.199252 3.146151 4.035423 3.448205 15 H 3.478822 4.042243 4.036403 4.999427 4.165869 16 H 2.775917 2.921133 3.446455 4.162310 4.022170 6 7 8 9 10 6 C 0.000000 7 H 1.076004 0.000000 8 H 1.074232 1.801626 0.000000 9 C 2.677351 3.480675 2.776035 0.000000 10 H 3.199708 4.043615 2.920433 1.075844 0.000000 11 C 3.148091 4.038226 3.448395 1.389305 2.121254 12 H 4.037167 5.001108 4.164555 2.130348 2.437446 13 H 3.450448 4.167873 4.024251 2.127775 3.056656 14 C 2.020727 2.458331 2.391355 1.389148 2.121336 15 H 2.457040 2.632369 2.544584 2.130066 2.437745 16 H 2.392718 2.547489 3.106121 2.126842 3.056221 11 12 13 14 15 11 C 0.000000 12 H 1.076011 0.000000 13 H 1.074282 1.801432 0.000000 14 C 2.412142 3.378357 2.706007 0.000000 15 H 3.378307 4.251565 3.756960 1.075966 0.000000 16 H 2.704512 3.755900 2.555569 1.074240 1.801681 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412503 0.012034 -0.277128 2 1 0 -1.805300 0.015267 -1.278729 3 6 0 -0.966313 1.214839 0.256239 4 1 0 -1.282128 2.136450 -0.200432 5 1 0 -0.811709 1.286020 1.316892 6 6 0 -0.988035 -1.198095 0.256961 7 1 0 -1.320724 -2.114503 -0.198341 8 1 0 -0.832667 -1.271682 1.317347 9 6 0 1.412452 -0.012584 0.277881 10 1 0 1.804015 -0.016517 1.279930 11 6 0 0.988491 1.197812 -0.256314 12 1 0 1.319235 2.114307 0.200244 13 1 0 0.835548 1.272260 -1.317043 14 6 0 0.966065 -1.214225 -0.257405 15 1 0 1.281706 -2.137091 0.196899 16 1 0 0.811085 -1.283192 -1.318167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902499 4.0329684 2.4711306 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7474193917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.000142 0.000027 0.007092 Ang= -0.81 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619321580 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017983 0.000094227 0.000146322 2 1 0.000010979 0.000007594 -0.000018980 3 6 -0.000102694 -0.000005066 -0.000202442 4 1 0.000027887 -0.000062644 0.000056699 5 1 0.000040865 0.000005869 0.000059293 6 6 0.000170239 -0.000044668 0.000048734 7 1 0.000051825 -0.000001687 -0.000022018 8 1 -0.000084684 -0.000018529 0.000046438 9 6 0.000044810 0.000040529 0.000127659 10 1 -0.000016216 -0.000006057 -0.000007948 11 6 -0.000124699 -0.000091076 0.000075589 12 1 0.000045464 0.000023220 -0.000052693 13 1 -0.000023232 -0.000034470 -0.000065557 14 6 0.000024069 0.000086649 -0.000112150 15 1 -0.000014107 0.000014167 -0.000020242 16 1 -0.000032523 -0.000008059 -0.000058703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202442 RMS 0.000069125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356928 RMS 0.000074263 Search for a saddle point. Step number 18 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21861 0.00247 0.00874 0.01067 0.01472 Eigenvalues --- 0.01761 0.01856 0.02055 0.02537 0.02955 Eigenvalues --- 0.04120 0.04532 0.05900 0.06508 0.07265 Eigenvalues --- 0.09650 0.10709 0.12215 0.12711 0.13412 Eigenvalues --- 0.13797 0.13919 0.15387 0.16191 0.19913 Eigenvalues --- 0.27583 0.29053 0.31392 0.34574 0.35907 Eigenvalues --- 0.36670 0.39003 0.39349 0.39923 0.40038 Eigenvalues --- 0.40363 0.40437 0.43281 0.48756 0.54729 Eigenvalues --- 0.66874 1.05890 Eigenvectors required to have negative eigenvalues: R6 D31 D12 R15 R3 1 -0.28420 -0.25081 -0.25066 -0.22629 -0.22287 D33 R2 D13 R14 D10 1 0.21758 0.21388 0.21205 0.20952 -0.16935 RFO step: Lambda0=8.595369595D-08 Lambda=-1.82157809D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00112181 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 0.00000 0.00000 -0.00004 -0.00004 2.03307 R2 2.62550 -0.00021 0.00000 -0.00014 -0.00014 2.62536 R3 2.62518 -0.00004 0.00000 0.00016 0.00016 2.62534 R4 2.03324 0.00001 0.00000 0.00009 0.00009 2.03333 R5 2.02999 -0.00001 0.00000 0.00005 0.00005 2.03004 R6 3.81905 -0.00003 0.00000 -0.00083 -0.00083 3.81822 R7 4.52163 -0.00004 0.00000 -0.00066 -0.00066 4.52097 R8 4.80979 0.00002 0.00000 0.00125 0.00125 4.81104 R9 4.52094 0.00003 0.00000 -0.00007 -0.00007 4.52087 R10 4.80819 0.00000 0.00000 0.00263 0.00263 4.81081 R11 2.03335 -0.00002 0.00000 -0.00002 -0.00002 2.03333 R12 2.03000 -0.00001 0.00000 0.00003 0.00003 2.03004 R13 2.03305 0.00000 0.00000 0.00002 0.00002 2.03307 R14 2.62541 0.00002 0.00000 -0.00004 -0.00004 2.62537 R15 2.62511 0.00018 0.00000 0.00022 0.00022 2.62533 R16 2.03337 0.00001 0.00000 -0.00003 -0.00003 2.03333 R17 2.03010 -0.00004 0.00000 -0.00006 -0.00006 2.03004 R18 2.03328 0.00001 0.00000 0.00005 0.00005 2.03333 R19 2.03002 0.00000 0.00000 0.00002 0.00002 2.03003 A1 2.06240 0.00016 0.00000 0.00037 0.00037 2.06278 A2 2.06246 0.00018 0.00000 0.00040 0.00040 2.06286 A3 2.10415 -0.00036 0.00000 -0.00099 -0.00099 2.10316 A4 2.07641 0.00007 0.00000 0.00065 0.00065 2.07706 A5 2.07445 0.00004 0.00000 0.00008 0.00008 2.07454 A6 1.77826 -0.00012 0.00000 -0.00069 -0.00069 1.77758 A7 1.58099 -0.00011 0.00000 -0.00151 -0.00151 1.57948 A8 1.98730 -0.00007 0.00000 -0.00058 -0.00058 1.98672 A9 1.75533 0.00001 0.00000 0.00003 0.00002 1.75535 A10 2.14034 0.00003 0.00000 0.00058 0.00058 2.14092 A11 1.27530 -0.00001 0.00000 -0.00083 -0.00083 1.27447 A12 2.07687 0.00007 0.00000 0.00022 0.00022 2.07709 A13 2.07530 -0.00008 0.00000 -0.00056 -0.00056 2.07474 A14 1.98675 0.00000 0.00000 -0.00020 -0.00020 1.98655 A15 2.06279 -0.00006 0.00000 -0.00003 -0.00003 2.06276 A16 2.06314 -0.00007 0.00000 -0.00032 -0.00032 2.06282 A17 2.10297 0.00015 0.00000 0.00025 0.00025 2.10321 A18 1.77725 0.00007 0.00000 0.00029 0.00029 1.77755 A19 1.75436 0.00000 0.00000 0.00091 0.00091 1.75527 A20 1.57970 0.00010 0.00000 -0.00030 -0.00030 1.57940 A21 2.14077 -0.00001 0.00000 0.00022 0.00022 2.14099 A22 2.07730 0.00000 0.00000 -0.00026 -0.00026 2.07704 A23 2.07542 -0.00007 0.00000 -0.00078 -0.00078 2.07464 A24 1.98634 0.00003 0.00000 0.00033 0.00033 1.98667 A25 1.27532 -0.00001 0.00000 -0.00088 -0.00088 1.27444 A26 2.07712 0.00000 0.00000 -0.00004 -0.00004 2.07708 A27 2.07418 0.00008 0.00000 0.00057 0.00057 2.07475 A28 1.98689 -0.00006 0.00000 -0.00031 -0.00031 1.98658 D1 0.31422 0.00001 0.00000 0.00141 0.00141 0.31563 D2 2.86964 0.00006 0.00000 0.00151 0.00151 2.87115 D3 -1.59378 0.00005 0.00000 0.00156 0.00156 -1.59222 D4 -1.17228 0.00004 0.00000 0.00118 0.00118 -1.17110 D5 3.10193 -0.00003 0.00000 0.00082 0.00082 3.10275 D6 -0.62584 0.00002 0.00000 0.00092 0.00092 -0.62492 D7 1.19392 0.00001 0.00000 0.00097 0.00097 1.19489 D8 1.61543 0.00000 0.00000 0.00059 0.00059 1.61602 D9 -0.31505 0.00002 0.00000 -0.00065 -0.00065 -0.31570 D10 -2.87168 0.00006 0.00000 0.00040 0.00040 -2.87128 D11 -3.10274 0.00006 0.00000 -0.00005 -0.00005 -3.10279 D12 0.62381 0.00010 0.00000 0.00100 0.00100 0.62481 D13 2.24470 -0.00011 0.00000 -0.00034 -0.00034 2.24437 D14 -1.45455 -0.00002 0.00000 0.00014 0.00014 -1.45441 D15 0.29847 -0.00002 0.00000 0.00130 0.00130 0.29977 D16 -0.95802 0.00005 0.00000 -0.00143 -0.00143 -0.95945 D17 -3.10282 0.00003 0.00000 -0.00159 -0.00159 -3.10441 D18 -3.10258 0.00001 0.00000 -0.00190 -0.00190 -3.10448 D19 1.03581 -0.00001 0.00000 -0.00206 -0.00206 1.03375 D20 -1.59284 0.00000 0.00000 0.00065 0.00065 -1.59219 D21 -1.17145 0.00001 0.00000 0.00038 0.00037 -1.17108 D22 0.31368 0.00005 0.00000 0.00185 0.00185 0.31553 D23 2.87042 -0.00002 0.00000 0.00067 0.00067 2.87109 D24 1.19465 0.00003 0.00000 0.00026 0.00026 1.19491 D25 1.61604 0.00004 0.00000 -0.00001 -0.00001 1.61603 D26 3.10117 0.00008 0.00000 0.00146 0.00146 3.10263 D27 -0.62527 0.00001 0.00000 0.00028 0.00028 -0.62499 D28 -0.31636 0.00003 0.00000 0.00069 0.00069 -0.31567 D29 -2.87170 0.00001 0.00000 0.00040 0.00040 -2.87130 D30 -3.10378 -0.00001 0.00000 0.00102 0.00102 -3.10276 D31 0.62406 -0.00002 0.00000 0.00072 0.00072 0.62479 D32 0.29792 0.00000 0.00000 0.00180 0.00180 0.29973 D33 2.24351 0.00008 0.00000 0.00085 0.00085 2.24436 D34 -1.45394 0.00001 0.00000 -0.00043 -0.00043 -1.45437 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.004290 0.001800 NO RMS Displacement 0.001122 0.001200 YES Predicted change in Energy=-8.678250D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571281 0.446411 0.014932 2 1 0 -2.023744 1.408618 0.178923 3 6 0 -0.678160 -0.029589 0.966696 4 1 0 -0.681740 0.407117 1.950076 5 1 0 -0.414188 -1.070837 0.955150 6 6 0 -1.562277 -0.062947 -1.277561 7 1 0 -2.239919 0.348274 -2.005200 8 1 0 -1.350709 -1.106128 -1.422556 9 6 0 1.094490 0.149769 -1.030954 10 1 0 1.546932 -0.812460 -1.194887 11 6 0 1.085624 0.659129 0.261557 12 1 0 1.763232 0.247740 0.989134 13 1 0 0.874262 1.702365 0.406458 14 6 0 0.201336 0.625759 -1.982675 15 1 0 0.204845 0.189045 -2.966050 16 1 0 -0.062842 1.666954 -1.971249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389279 2.121231 0.000000 4 H 2.130167 2.437410 1.075993 0.000000 5 H 2.127186 3.056288 1.074250 1.801613 0.000000 6 C 1.389268 2.121273 2.412357 3.378454 2.705356 7 H 2.130173 2.437509 3.378466 4.251540 3.756440 8 H 2.127299 3.056413 2.705510 3.756604 2.555739 9 C 2.878925 3.573778 2.676764 3.479621 2.776797 10 H 3.573747 4.423829 3.199432 4.042912 2.921542 11 C 2.676793 3.199490 2.020517 2.457271 2.392340 12 H 3.479586 4.042928 2.457196 2.631862 2.545773 13 H 2.776940 2.921730 2.392394 2.545892 3.106738 14 C 2.676710 3.199431 3.146711 4.036603 3.447916 15 H 3.479528 4.042873 4.036582 5.000189 4.164891 16 H 2.776694 2.921492 3.447955 4.164975 4.022780 6 7 8 9 10 6 C 0.000000 7 H 1.075992 0.000000 8 H 1.074249 1.801514 0.000000 9 C 2.676654 3.479489 2.776622 0.000000 10 H 3.199341 4.042790 2.921369 1.075854 0.000000 11 C 3.146690 4.036589 3.447910 1.389284 2.121227 12 H 4.036514 5.000136 4.164834 2.130158 2.437367 13 H 3.448039 4.165067 4.022863 2.127254 3.056327 14 C 2.020355 2.457078 2.392072 1.389267 2.121252 15 H 2.457075 2.631627 2.545505 2.130166 2.437464 16 H 2.392084 2.545532 3.106389 2.127304 3.056404 11 12 13 14 15 11 C 0.000000 12 H 1.075993 0.000000 13 H 1.074250 1.801586 0.000000 14 C 2.412396 3.378471 2.705526 0.000000 15 H 3.378490 4.251529 3.756603 1.075991 0.000000 16 H 2.705570 3.756672 2.555956 1.074248 1.801527 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412438 -0.000156 -0.277684 2 1 0 -1.804193 -0.000168 -1.279675 3 6 0 -0.977207 1.206092 0.256766 4 1 0 -1.301120 2.125628 -0.198530 5 1 0 -0.823021 1.277719 1.317478 6 6 0 -0.976862 -1.206265 0.256767 7 1 0 -1.300527 -2.125912 -0.198479 8 1 0 -0.822496 -1.278021 1.317443 9 6 0 1.412415 0.000133 0.277670 10 1 0 1.804126 0.000192 1.279680 11 6 0 0.976960 1.206310 -0.256770 12 1 0 1.300601 2.125886 0.198640 13 1 0 0.822824 1.278055 -1.317481 14 6 0 0.977137 -1.206086 -0.256774 15 1 0 1.300981 -2.125643 0.198524 16 1 0 0.822799 -1.277901 -1.317449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906320 4.0338852 2.4717183 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7608934413 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000083 0.000008 -0.004460 Ang= 0.51 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322457 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001623 0.000010418 0.000025536 2 1 -0.000007497 -0.000002565 -0.000005689 3 6 -0.000024046 -0.000004721 -0.000043085 4 1 0.000009243 -0.000010718 -0.000001128 5 1 0.000011294 0.000010982 0.000025348 6 6 0.000011570 -0.000011791 -0.000002342 7 1 0.000000938 -0.000001692 -0.000000225 8 1 -0.000018948 0.000003015 0.000004156 9 6 0.000023446 -0.000004107 0.000021037 10 1 0.000001587 0.000003084 -0.000006846 11 6 -0.000012407 -0.000006164 -0.000042365 12 1 -0.000002807 0.000011559 0.000002390 13 1 0.000003143 -0.000010324 0.000017157 14 6 -0.000012740 0.000011981 0.000016824 15 1 -0.000000896 0.000003561 -0.000000011 16 1 0.000016498 -0.000002517 -0.000010757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043085 RMS 0.000014204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023057 RMS 0.000009279 Search for a saddle point. Step number 19 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19632 0.00354 0.00880 0.01297 0.01487 Eigenvalues --- 0.01704 0.01815 0.02150 0.02546 0.03004 Eigenvalues --- 0.04084 0.04513 0.05912 0.06428 0.07285 Eigenvalues --- 0.09482 0.11103 0.12218 0.12773 0.13413 Eigenvalues --- 0.13825 0.13911 0.15310 0.16232 0.20157 Eigenvalues --- 0.28154 0.28552 0.31390 0.34544 0.35913 Eigenvalues --- 0.36680 0.38996 0.39365 0.39925 0.40042 Eigenvalues --- 0.40364 0.40432 0.43206 0.48762 0.54749 Eigenvalues --- 0.67383 1.05089 Eigenvectors required to have negative eigenvalues: R6 D31 D12 R15 R3 1 -0.27381 -0.26733 -0.25562 -0.22793 -0.22759 D33 R2 R14 D13 D29 1 0.22070 0.21289 0.21235 0.19903 -0.18695 RFO step: Lambda0=1.267902547D-09 Lambda=-2.62732949D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020842 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 0.00000 0.00000 2.03307 R2 2.62536 -0.00001 0.00000 0.00002 0.00002 2.62538 R3 2.62534 0.00000 0.00000 -0.00002 -0.00002 2.62532 R4 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03332 R5 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R6 3.81822 0.00002 0.00000 -0.00020 -0.00020 3.81803 R7 4.52097 0.00001 0.00000 -0.00013 -0.00013 4.52084 R8 4.81104 -0.00001 0.00000 -0.00007 -0.00007 4.81096 R9 4.52087 0.00001 0.00000 -0.00022 -0.00022 4.52065 R10 4.81081 -0.00001 0.00000 0.00029 0.00029 4.81110 R11 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R12 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R13 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R14 2.62537 -0.00002 0.00000 0.00001 0.00001 2.62537 R15 2.62533 0.00000 0.00000 -0.00003 -0.00003 2.62531 R16 2.03333 -0.00001 0.00000 0.00000 0.00000 2.03333 R17 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R18 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03332 R19 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 A1 2.06278 0.00001 0.00000 0.00001 0.00001 2.06279 A2 2.06286 0.00000 0.00000 -0.00003 -0.00003 2.06283 A3 2.10316 -0.00001 0.00000 0.00001 0.00001 2.10317 A4 2.07706 0.00000 0.00000 0.00012 0.00012 2.07718 A5 2.07454 0.00001 0.00000 0.00010 0.00010 2.07463 A6 1.77758 0.00002 0.00000 -0.00002 -0.00002 1.77756 A7 1.57948 0.00002 0.00000 -0.00016 -0.00016 1.57932 A8 1.98672 -0.00001 0.00000 -0.00013 -0.00013 1.98659 A9 1.75535 -0.00001 0.00000 -0.00014 -0.00014 1.75522 A10 2.14092 -0.00001 0.00000 0.00001 0.00001 2.14093 A11 1.27447 0.00001 0.00000 -0.00009 -0.00009 1.27438 A12 2.07709 0.00000 0.00000 -0.00001 -0.00001 2.07708 A13 2.07474 -0.00001 0.00000 0.00000 0.00000 2.07474 A14 1.98655 0.00000 0.00000 -0.00001 -0.00001 1.98654 A15 2.06276 0.00001 0.00000 0.00007 0.00007 2.06283 A16 2.06282 0.00001 0.00000 0.00006 0.00006 2.06288 A17 2.10321 -0.00002 0.00000 -0.00014 -0.00014 2.10307 A18 1.77755 0.00001 0.00000 0.00000 0.00000 1.77755 A19 1.75527 0.00000 0.00000 0.00015 0.00015 1.75542 A20 1.57940 0.00002 0.00000 -0.00009 -0.00009 1.57931 A21 2.14099 -0.00001 0.00000 0.00007 0.00007 2.14106 A22 2.07704 0.00000 0.00000 0.00006 0.00006 2.07710 A23 2.07464 0.00000 0.00000 -0.00006 -0.00006 2.07458 A24 1.98667 -0.00001 0.00000 -0.00011 -0.00011 1.98657 A25 1.27444 0.00001 0.00000 -0.00017 -0.00017 1.27427 A26 2.07708 0.00000 0.00000 0.00002 0.00002 2.07710 A27 2.07475 -0.00001 0.00000 -0.00010 -0.00010 2.07465 A28 1.98658 0.00000 0.00000 -0.00003 -0.00003 1.98655 D1 0.31563 0.00001 0.00000 0.00003 0.00003 0.31567 D2 2.87115 0.00000 0.00000 0.00015 0.00015 2.87130 D3 -1.59222 0.00001 0.00000 0.00016 0.00016 -1.59206 D4 -1.17110 0.00000 0.00000 0.00010 0.00010 -1.17100 D5 3.10275 0.00001 0.00000 0.00000 0.00000 3.10275 D6 -0.62492 0.00000 0.00000 0.00013 0.00013 -0.62480 D7 1.19489 0.00001 0.00000 0.00013 0.00013 1.19502 D8 1.61602 0.00001 0.00000 0.00007 0.00007 1.61608 D9 -0.31570 0.00000 0.00000 0.00007 0.00007 -0.31562 D10 -2.87128 0.00002 0.00000 0.00014 0.00014 -2.87114 D11 -3.10279 0.00000 0.00000 0.00009 0.00009 -3.10270 D12 0.62481 0.00001 0.00000 0.00016 0.00016 0.62497 D13 2.24437 0.00002 0.00000 0.00006 0.00006 2.24443 D14 -1.45441 0.00001 0.00000 0.00025 0.00025 -1.45416 D15 0.29977 -0.00001 0.00000 0.00020 0.00020 0.29996 D16 -0.95945 0.00000 0.00000 -0.00030 -0.00030 -0.95975 D17 -3.10441 0.00000 0.00000 -0.00043 -0.00043 -3.10483 D18 -3.10448 0.00000 0.00000 -0.00037 -0.00037 -3.10485 D19 1.03375 -0.00001 0.00000 -0.00050 -0.00050 1.03325 D20 -1.59219 0.00000 0.00000 0.00008 0.00008 -1.59212 D21 -1.17108 0.00000 0.00000 0.00005 0.00005 -1.17102 D22 0.31553 0.00001 0.00000 0.00029 0.00029 0.31582 D23 2.87109 0.00000 0.00000 0.00006 0.00006 2.87115 D24 1.19491 0.00001 0.00000 0.00006 0.00006 1.19498 D25 1.61603 0.00001 0.00000 0.00004 0.00004 1.61607 D26 3.10263 0.00001 0.00000 0.00028 0.00028 3.10291 D27 -0.62499 0.00000 0.00000 0.00005 0.00005 -0.62494 D28 -0.31567 0.00000 0.00000 0.00010 0.00010 -0.31557 D29 -2.87130 0.00002 0.00000 0.00031 0.00031 -2.87100 D30 -3.10276 0.00000 0.00000 0.00011 0.00011 -3.10265 D31 0.62479 0.00001 0.00000 0.00032 0.00032 0.62511 D32 0.29973 -0.00001 0.00000 0.00028 0.00028 0.30000 D33 2.24436 0.00001 0.00000 0.00015 0.00015 2.24451 D34 -1.45437 0.00001 0.00000 -0.00002 -0.00002 -1.45439 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000811 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-1.250269D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0205 -DE/DX = 0.0 ! ! R7 R(3,13) 2.3924 -DE/DX = 0.0 ! ! R8 R(4,13) 2.5459 -DE/DX = 0.0 ! ! R9 R(5,11) 2.3923 -DE/DX = 0.0 ! ! R10 R(5,12) 2.5458 -DE/DX = 0.0 ! ! R11 R(6,7) 1.076 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R16 R(11,12) 1.076 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,15) 1.076 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1883 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1932 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5022 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0069 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8622 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8476 -DE/DX = 0.0 ! ! A7 A(1,3,13) 90.4978 -DE/DX = 0.0 ! ! A8 A(4,3,5) 113.8307 -DE/DX = 0.0 ! ! A9 A(4,3,11) 100.5744 -DE/DX = 0.0 ! ! A10 A(5,3,13) 122.6655 -DE/DX = 0.0 ! ! A11 A(3,5,12) 73.0218 -DE/DX = 0.0 ! ! A12 A(1,6,7) 119.0085 -DE/DX = 0.0 ! ! A13 A(1,6,8) 118.8738 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8211 -DE/DX = 0.0 ! ! A15 A(10,9,11) 118.1874 -DE/DX = 0.0 ! ! A16 A(10,9,14) 118.1911 -DE/DX = 0.0 ! ! A17 A(11,9,14) 120.5051 -DE/DX = 0.0 ! ! A18 A(3,11,9) 101.8458 -DE/DX = 0.0 ! ! A19 A(3,11,12) 100.5694 -DE/DX = 0.0 ! ! A20 A(5,11,9) 90.493 -DE/DX = 0.0 ! ! A21 A(5,11,13) 122.6697 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0056 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8682 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.828 -DE/DX = 0.0 ! ! A25 A(4,13,11) 73.0201 -DE/DX = 0.0 ! ! A26 A(9,14,15) 119.0079 -DE/DX = 0.0 ! ! A27 A(9,14,16) 118.8744 -DE/DX = 0.0 ! ! A28 A(15,14,16) 113.8226 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0845 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5047 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2277 -DE/DX = 0.0 ! ! D4 D(2,1,3,13) -67.0989 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) 177.7743 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -35.8055 -DE/DX = 0.0 ! ! D7 D(6,1,3,11) 68.4621 -DE/DX = 0.0 ! ! D8 D(6,1,3,13) 92.5909 -DE/DX = 0.0 ! ! D9 D(2,1,6,7) -18.0882 -DE/DX = 0.0 ! ! D10 D(2,1,6,8) -164.512 -DE/DX = 0.0 ! ! D11 D(3,1,6,7) -177.777 -DE/DX = 0.0 ! ! D12 D(3,1,6,8) 35.7991 -DE/DX = 0.0 ! ! D13 D(1,3,5,12) 128.5927 -DE/DX = 0.0 ! ! D14 D(4,3,5,12) -83.3318 -DE/DX = 0.0 ! ! D15 D(13,3,5,12) 17.1753 -DE/DX = 0.0 ! ! D16 D(1,3,11,9) -54.9722 -DE/DX = 0.0 ! ! D17 D(1,3,11,12) -177.8694 -DE/DX = 0.0 ! ! D18 D(4,3,11,9) -177.8734 -DE/DX = 0.0 ! ! D19 D(4,3,11,12) 59.2294 -DE/DX = 0.0 ! ! D20 D(10,9,11,3) -91.226 -DE/DX = 0.0 ! ! D21 D(10,9,11,5) -67.0978 -DE/DX = 0.0 ! ! D22 D(10,9,11,12) 18.0785 -DE/DX = 0.0 ! ! D23 D(10,9,11,13) 164.5014 -DE/DX = 0.0 ! ! D24 D(14,9,11,3) 68.4634 -DE/DX = 0.0 ! ! D25 D(14,9,11,5) 92.5916 -DE/DX = 0.0 ! ! D26 D(14,9,11,12) 177.7678 -DE/DX = 0.0 ! ! D27 D(14,9,11,13) -35.8093 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -18.0866 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -164.5137 -DE/DX = 0.0 ! ! D30 D(11,9,14,15) -177.7751 -DE/DX = 0.0 ! ! D31 D(11,9,14,16) 35.7978 -DE/DX = 0.0 ! ! D32 D(5,11,13,4) 17.173 -DE/DX = 0.0 ! ! D33 D(9,11,13,4) 128.5924 -DE/DX = 0.0 ! ! D34 D(12,11,13,4) -83.3293 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571281 0.446411 0.014932 2 1 0 -2.023744 1.408618 0.178923 3 6 0 -0.678160 -0.029589 0.966696 4 1 0 -0.681740 0.407117 1.950076 5 1 0 -0.414188 -1.070837 0.955150 6 6 0 -1.562277 -0.062947 -1.277561 7 1 0 -2.239919 0.348274 -2.005200 8 1 0 -1.350709 -1.106128 -1.422556 9 6 0 1.094490 0.149769 -1.030954 10 1 0 1.546932 -0.812460 -1.194887 11 6 0 1.085624 0.659129 0.261557 12 1 0 1.763232 0.247740 0.989134 13 1 0 0.874262 1.702365 0.406458 14 6 0 0.201336 0.625759 -1.982675 15 1 0 0.204845 0.189045 -2.966050 16 1 0 -0.062842 1.666954 -1.971249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389279 2.121231 0.000000 4 H 2.130167 2.437410 1.075993 0.000000 5 H 2.127186 3.056288 1.074250 1.801613 0.000000 6 C 1.389268 2.121273 2.412357 3.378454 2.705356 7 H 2.130173 2.437509 3.378466 4.251540 3.756440 8 H 2.127299 3.056413 2.705510 3.756604 2.555739 9 C 2.878925 3.573778 2.676764 3.479621 2.776797 10 H 3.573747 4.423829 3.199432 4.042912 2.921542 11 C 2.676793 3.199490 2.020517 2.457271 2.392340 12 H 3.479586 4.042928 2.457196 2.631862 2.545773 13 H 2.776940 2.921730 2.392394 2.545892 3.106738 14 C 2.676710 3.199431 3.146711 4.036603 3.447916 15 H 3.479528 4.042873 4.036582 5.000189 4.164891 16 H 2.776694 2.921492 3.447955 4.164975 4.022780 6 7 8 9 10 6 C 0.000000 7 H 1.075992 0.000000 8 H 1.074249 1.801514 0.000000 9 C 2.676654 3.479489 2.776622 0.000000 10 H 3.199341 4.042790 2.921369 1.075854 0.000000 11 C 3.146690 4.036589 3.447910 1.389284 2.121227 12 H 4.036514 5.000136 4.164834 2.130158 2.437367 13 H 3.448039 4.165067 4.022863 2.127254 3.056327 14 C 2.020355 2.457078 2.392072 1.389267 2.121252 15 H 2.457075 2.631627 2.545505 2.130166 2.437464 16 H 2.392084 2.545532 3.106389 2.127304 3.056404 11 12 13 14 15 11 C 0.000000 12 H 1.075993 0.000000 13 H 1.074250 1.801586 0.000000 14 C 2.412396 3.378471 2.705526 0.000000 15 H 3.378490 4.251529 3.756603 1.075991 0.000000 16 H 2.705570 3.756672 2.555956 1.074248 1.801527 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412438 -0.000156 -0.277684 2 1 0 -1.804193 -0.000168 -1.279675 3 6 0 -0.977207 1.206092 0.256766 4 1 0 -1.301120 2.125628 -0.198530 5 1 0 -0.823021 1.277719 1.317478 6 6 0 -0.976862 -1.206265 0.256767 7 1 0 -1.300527 -2.125912 -0.198479 8 1 0 -0.822496 -1.278021 1.317443 9 6 0 1.412415 0.000133 0.277670 10 1 0 1.804126 0.000192 1.279680 11 6 0 0.976960 1.206310 -0.256770 12 1 0 1.300601 2.125886 0.198640 13 1 0 0.822824 1.278055 -1.317481 14 6 0 0.977137 -1.206086 -0.256774 15 1 0 1.300981 -2.125643 0.198524 16 1 0 0.822799 -1.277901 -1.317449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906320 4.0338852 2.4717183 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03224 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52888 -0.50791 -0.50753 -0.50299 Alpha occ. eigenvalues -- -0.47902 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20677 0.28003 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34109 0.37755 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88003 0.88843 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09162 1.12131 1.14693 1.20025 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29575 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41952 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48861 1.61265 1.62746 1.67689 Alpha virt. eigenvalues -- 1.77719 1.95841 2.00065 2.28239 2.30817 Alpha virt. eigenvalues -- 2.75419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303784 0.407686 0.438449 -0.044482 -0.049755 0.438445 2 H 0.407686 0.468743 -0.042381 -0.002378 0.002275 -0.042375 3 C 0.438449 -0.042381 5.373130 0.387650 0.397087 -0.112846 4 H -0.044482 -0.002378 0.387650 0.471725 -0.024062 0.003385 5 H -0.049755 0.002275 0.397087 -0.024062 0.474400 0.000555 6 C 0.438445 -0.042375 -0.112846 0.003385 0.000555 5.373205 7 H -0.044479 -0.002377 0.003385 -0.000062 -0.000042 0.387647 8 H -0.049729 0.002274 0.000555 -0.000042 0.001856 0.397085 9 C -0.052672 0.000010 -0.055806 0.001083 -0.006388 -0.055832 10 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000216 11 C -0.055801 0.000217 0.093294 -0.010545 -0.020998 -0.018447 12 H 0.001083 -0.000016 -0.010547 -0.000292 -0.000563 0.000187 13 H -0.006386 0.000398 -0.020993 -0.000562 0.000958 0.000460 14 C -0.055823 0.000216 -0.018445 0.000187 0.000461 0.093308 15 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010553 16 H -0.006389 0.000398 0.000461 -0.000011 -0.000005 -0.021014 7 8 9 10 11 12 1 C -0.044479 -0.049729 -0.052672 0.000010 -0.055801 0.001083 2 H -0.002377 0.002274 0.000010 0.000004 0.000217 -0.000016 3 C 0.003385 0.000555 -0.055806 0.000217 0.093294 -0.010547 4 H -0.000062 -0.000042 0.001083 -0.000016 -0.010545 -0.000292 5 H -0.000042 0.001856 -0.006388 0.000398 -0.020998 -0.000563 6 C 0.387647 0.397085 -0.055832 0.000216 -0.018447 0.000187 7 H 0.471739 -0.024071 0.001084 -0.000016 0.000187 0.000000 8 H -0.024071 0.474394 -0.006391 0.000398 0.000461 -0.000011 9 C 0.001084 -0.006391 5.303782 0.407688 0.438462 -0.044486 10 H -0.000016 0.000398 0.407688 0.468747 -0.042382 -0.002378 11 C 0.000187 0.000461 0.438462 -0.042382 5.373115 0.387646 12 H 0.000000 -0.000011 -0.044486 -0.002378 0.387646 0.471737 13 H -0.000011 -0.000005 -0.049742 0.002275 0.397083 -0.024066 14 C -0.010552 -0.021016 0.438436 -0.042379 -0.112834 0.003385 15 H -0.000292 -0.000563 -0.044481 -0.002377 0.003385 -0.000062 16 H -0.000564 0.000960 -0.049728 0.002274 0.000556 -0.000042 13 14 15 16 1 C -0.006386 -0.055823 0.001084 -0.006389 2 H 0.000398 0.000216 -0.000016 0.000398 3 C -0.020993 -0.018445 0.000187 0.000461 4 H -0.000562 0.000187 0.000000 -0.000011 5 H 0.000958 0.000461 -0.000011 -0.000005 6 C 0.000460 0.093308 -0.010553 -0.021014 7 H -0.000011 -0.010552 -0.000292 -0.000564 8 H -0.000005 -0.021016 -0.000563 0.000960 9 C -0.049742 0.438436 -0.044481 -0.049728 10 H 0.002275 -0.042379 -0.002377 0.002274 11 C 0.397083 -0.112834 0.003385 0.000556 12 H -0.024066 0.003385 -0.000062 -0.000042 13 H 0.474389 0.000555 -0.000042 0.001855 14 C 0.000555 5.373202 0.387647 0.397083 15 H -0.000042 0.387647 0.471737 -0.024069 16 H 0.001855 0.397083 -0.024069 0.474386 Mulliken charges: 1 1 C -0.225025 2 H 0.207321 3 C -0.433397 4 H 0.218422 5 H 0.223833 6 C -0.433428 7 H 0.218425 8 H 0.223845 9 C -0.225020 10 H 0.207321 11 C -0.433399 12 H 0.218423 13 H 0.223832 14 C -0.433429 15 H 0.218427 16 H 0.223848 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017704 3 C 0.008858 6 C 0.008842 9 C -0.017699 11 C 0.008857 14 C 0.008846 Electronic spatial extent (au): = 569.8761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3759 YY= -35.6419 ZZ= -36.8765 XY= -0.0011 XZ= 2.0255 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4112 YY= 3.3229 ZZ= 2.0883 XY= -0.0011 XZ= 2.0255 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0007 YYY= -0.0012 ZZZ= -0.0001 XYY= -0.0002 XXY= 0.0013 XXZ= -0.0003 XZZ= 0.0003 YZZ= 0.0002 YYZ= -0.0002 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6320 YYYY= -308.2170 ZZZZ= -86.4993 XXXY= -0.0077 XXXZ= 13.2346 YYYX= -0.0030 YYYZ= 0.0007 ZZZX= 2.6549 ZZZY= -0.0002 XXYY= -111.4763 XXZZ= -73.4627 YYZZ= -68.8277 XXYZ= 0.0002 YYXZ= 4.0282 ZZXY= 0.0001 N-N= 2.317608934413D+02 E-N=-1.001862565447D+03 KE= 2.312266768148D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RHF|3-21G|C6H10|STH13|07-Dec-2015|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=g rid=ultrafine||Title Card Required||0,1|C,-1.5712813434,0.4464114263,0 .0149318171|H,-2.0237444035,1.408617923,0.1789228184|C,-0.678160282,-0 .0295886268,0.9666962333|H,-0.6817396491,0.4071167408,1.9500761544|H,- 0.4141878635,-1.0708372428,0.9551500522|C,-1.5622774105,-0.0629468345, -1.2775611839|H,-2.239919021,0.3482739835,-2.0051995159|H,-1.350709148 5,-1.106127895,-1.4225560136|C,1.0944899863,0.1497689459,-1.0309544766 |H,1.5469315712,-0.8124601008,-1.1948866585|C,1.085624084,0.6591285272 ,0.2615568685|H,1.7632320766,0.2477401683,0.9891341645|H,0.8742624287, 1.7023650783,0.4064580687|C,0.2013364719,0.6257586181,-1.9826753767|H, 0.2048451041,0.1890451395,-2.9660502651|H,-0.0628421212,1.6669541488,- 1.9712490868||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193225|RMSD= 8.294e-009|RMSF=1.420e-005|Dipole=-0.0000141,-0.0000084,-0.0000329|Qua drupole=-2.8565394,1.2346673,1.6218721,-1.8404422,2.1260105,0.7435657| PG=C01 [X(C6H10)]||@ WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 14:04:58 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=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5712813434,0.4464114263,0.0149318171 H,0,-2.0237444035,1.408617923,0.1789228184 C,0,-0.678160282,-0.0295886268,0.9666962333 H,0,-0.6817396491,0.4071167408,1.9500761544 H,0,-0.4141878635,-1.0708372428,0.9551500522 C,0,-1.5622774105,-0.0629468345,-1.2775611839 H,0,-2.239919021,0.3482739835,-2.0051995159 H,0,-1.3507091485,-1.106127895,-1.4225560136 C,0,1.0944899863,0.1497689459,-1.0309544766 H,0,1.5469315712,-0.8124601008,-1.1948866585 C,0,1.085624084,0.6591285272,0.2615568685 H,0,1.7632320766,0.2477401683,0.9891341645 H,0,0.8742624287,1.7023650783,0.4064580687 C,0,0.2013364719,0.6257586181,-1.9826753767 H,0,0.2048451041,0.1890451395,-2.9660502651 H,0,-0.0628421212,1.6669541488,-1.9712490868 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0205 calculate D2E/DX2 analytically ! ! R7 R(3,13) 2.3924 calculate D2E/DX2 analytically ! ! R8 R(4,13) 2.5459 calculate D2E/DX2 analytically ! ! R9 R(5,11) 2.3923 calculate D2E/DX2 analytically ! ! R10 R(5,12) 2.5458 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1883 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1932 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5022 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0069 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8622 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8476 calculate D2E/DX2 analytically ! ! A7 A(1,3,13) 90.4978 calculate D2E/DX2 analytically ! ! A8 A(4,3,5) 113.8307 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 100.5744 calculate D2E/DX2 analytically ! ! A10 A(5,3,13) 122.6655 calculate D2E/DX2 analytically ! ! A11 A(3,5,12) 73.0218 calculate D2E/DX2 analytically ! ! A12 A(1,6,7) 119.0085 calculate D2E/DX2 analytically ! ! A13 A(1,6,8) 118.8738 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 113.8211 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 118.1874 calculate D2E/DX2 analytically ! ! A16 A(10,9,14) 118.1911 calculate D2E/DX2 analytically ! ! A17 A(11,9,14) 120.5051 calculate D2E/DX2 analytically ! ! A18 A(3,11,9) 101.8458 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 100.5694 calculate D2E/DX2 analytically ! ! A20 A(5,11,9) 90.493 calculate D2E/DX2 analytically ! ! A21 A(5,11,13) 122.6697 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0056 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8682 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.828 calculate D2E/DX2 analytically ! ! A25 A(4,13,11) 73.0201 calculate D2E/DX2 analytically ! ! A26 A(9,14,15) 119.0079 calculate D2E/DX2 analytically ! ! A27 A(9,14,16) 118.8744 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 113.8226 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0845 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5047 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.2277 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,13) -67.0989 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) 177.7743 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) -35.8055 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,11) 68.4621 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,13) 92.5909 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,7) -18.0882 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,8) -164.512 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) -177.777 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,8) 35.7991 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,12) 128.5927 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,12) -83.3318 calculate D2E/DX2 analytically ! ! D15 D(13,3,5,12) 17.1753 calculate D2E/DX2 analytically ! ! D16 D(1,3,11,9) -54.9722 calculate D2E/DX2 analytically ! ! D17 D(1,3,11,12) -177.8694 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,9) -177.8734 calculate D2E/DX2 analytically ! ! D19 D(4,3,11,12) 59.2294 calculate D2E/DX2 analytically ! ! D20 D(10,9,11,3) -91.226 calculate D2E/DX2 analytically ! ! D21 D(10,9,11,5) -67.0978 calculate D2E/DX2 analytically ! ! D22 D(10,9,11,12) 18.0785 calculate D2E/DX2 analytically ! ! D23 D(10,9,11,13) 164.5014 calculate D2E/DX2 analytically ! ! D24 D(14,9,11,3) 68.4634 calculate D2E/DX2 analytically ! ! D25 D(14,9,11,5) 92.5916 calculate D2E/DX2 analytically ! ! D26 D(14,9,11,12) 177.7678 calculate D2E/DX2 analytically ! ! D27 D(14,9,11,13) -35.8093 calculate D2E/DX2 analytically ! ! D28 D(10,9,14,15) -18.0866 calculate D2E/DX2 analytically ! ! D29 D(10,9,14,16) -164.5137 calculate D2E/DX2 analytically ! ! D30 D(11,9,14,15) -177.7751 calculate D2E/DX2 analytically ! ! D31 D(11,9,14,16) 35.7978 calculate D2E/DX2 analytically ! ! D32 D(5,11,13,4) 17.173 calculate D2E/DX2 analytically ! ! D33 D(9,11,13,4) 128.5924 calculate D2E/DX2 analytically ! ! D34 D(12,11,13,4) -83.3293 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 -1.571281 0.446411 0.014932 2 1 0 -2.023744 1.408618 0.178923 3 6 0 -0.678160 -0.029589 0.966696 4 1 0 -0.681740 0.407117 1.950076 5 1 0 -0.414188 -1.070837 0.955150 6 6 0 -1.562277 -0.062947 -1.277561 7 1 0 -2.239919 0.348274 -2.005200 8 1 0 -1.350709 -1.106128 -1.422556 9 6 0 1.094490 0.149769 -1.030954 10 1 0 1.546932 -0.812460 -1.194887 11 6 0 1.085624 0.659129 0.261557 12 1 0 1.763232 0.247740 0.989134 13 1 0 0.874262 1.702365 0.406458 14 6 0 0.201336 0.625759 -1.982675 15 1 0 0.204845 0.189045 -2.966050 16 1 0 -0.062842 1.666954 -1.971249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389279 2.121231 0.000000 4 H 2.130167 2.437410 1.075993 0.000000 5 H 2.127186 3.056288 1.074250 1.801613 0.000000 6 C 1.389268 2.121273 2.412357 3.378454 2.705356 7 H 2.130173 2.437509 3.378466 4.251540 3.756440 8 H 2.127299 3.056413 2.705510 3.756604 2.555739 9 C 2.878925 3.573778 2.676764 3.479621 2.776797 10 H 3.573747 4.423829 3.199432 4.042912 2.921542 11 C 2.676793 3.199490 2.020517 2.457271 2.392340 12 H 3.479586 4.042928 2.457196 2.631862 2.545773 13 H 2.776940 2.921730 2.392394 2.545892 3.106738 14 C 2.676710 3.199431 3.146711 4.036603 3.447916 15 H 3.479528 4.042873 4.036582 5.000189 4.164891 16 H 2.776694 2.921492 3.447955 4.164975 4.022780 6 7 8 9 10 6 C 0.000000 7 H 1.075992 0.000000 8 H 1.074249 1.801514 0.000000 9 C 2.676654 3.479489 2.776622 0.000000 10 H 3.199341 4.042790 2.921369 1.075854 0.000000 11 C 3.146690 4.036589 3.447910 1.389284 2.121227 12 H 4.036514 5.000136 4.164834 2.130158 2.437367 13 H 3.448039 4.165067 4.022863 2.127254 3.056327 14 C 2.020355 2.457078 2.392072 1.389267 2.121252 15 H 2.457075 2.631627 2.545505 2.130166 2.437464 16 H 2.392084 2.545532 3.106389 2.127304 3.056404 11 12 13 14 15 11 C 0.000000 12 H 1.075993 0.000000 13 H 1.074250 1.801586 0.000000 14 C 2.412396 3.378471 2.705526 0.000000 15 H 3.378490 4.251529 3.756603 1.075991 0.000000 16 H 2.705570 3.756672 2.555956 1.074248 1.801527 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412438 -0.000156 -0.277684 2 1 0 -1.804193 -0.000168 -1.279675 3 6 0 -0.977207 1.206092 0.256766 4 1 0 -1.301120 2.125628 -0.198530 5 1 0 -0.823021 1.277719 1.317478 6 6 0 -0.976862 -1.206265 0.256767 7 1 0 -1.300527 -2.125912 -0.198479 8 1 0 -0.822496 -1.278021 1.317443 9 6 0 1.412415 0.000133 0.277670 10 1 0 1.804126 0.000192 1.279680 11 6 0 0.976960 1.206310 -0.256770 12 1 0 1.300601 2.125886 0.198640 13 1 0 0.822824 1.278055 -1.317481 14 6 0 0.977137 -1.206086 -0.256774 15 1 0 1.300981 -2.125643 0.198524 16 1 0 0.822799 -1.277901 -1.317449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906320 4.0338852 2.4717183 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7608934413 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322457 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -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 canonical form, NReq=4700597. 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= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.73D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.25D-10 5.50D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.60D-11 1.19D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.82D-12 4.13D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.94D-14 8.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 303 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03224 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52888 -0.50791 -0.50753 -0.50299 Alpha occ. eigenvalues -- -0.47902 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20677 0.28003 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34109 0.37755 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88003 0.88843 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09162 1.12131 1.14693 1.20025 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29575 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41952 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48861 1.61265 1.62746 1.67689 Alpha virt. eigenvalues -- 1.77719 1.95841 2.00065 2.28239 2.30817 Alpha virt. eigenvalues -- 2.75419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303784 0.407686 0.438449 -0.044482 -0.049755 0.438445 2 H 0.407686 0.468743 -0.042381 -0.002378 0.002275 -0.042375 3 C 0.438449 -0.042381 5.373130 0.387650 0.397087 -0.112846 4 H -0.044482 -0.002378 0.387650 0.471725 -0.024062 0.003385 5 H -0.049755 0.002275 0.397087 -0.024062 0.474400 0.000555 6 C 0.438445 -0.042375 -0.112846 0.003385 0.000555 5.373205 7 H -0.044479 -0.002377 0.003385 -0.000062 -0.000042 0.387647 8 H -0.049729 0.002274 0.000555 -0.000042 0.001856 0.397085 9 C -0.052672 0.000010 -0.055806 0.001083 -0.006388 -0.055832 10 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000216 11 C -0.055801 0.000217 0.093294 -0.010545 -0.020998 -0.018447 12 H 0.001083 -0.000016 -0.010547 -0.000292 -0.000563 0.000187 13 H -0.006386 0.000398 -0.020993 -0.000562 0.000958 0.000460 14 C -0.055823 0.000216 -0.018445 0.000187 0.000461 0.093308 15 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010553 16 H -0.006389 0.000398 0.000461 -0.000011 -0.000005 -0.021014 7 8 9 10 11 12 1 C -0.044479 -0.049729 -0.052672 0.000010 -0.055801 0.001083 2 H -0.002377 0.002274 0.000010 0.000004 0.000217 -0.000016 3 C 0.003385 0.000555 -0.055806 0.000217 0.093294 -0.010547 4 H -0.000062 -0.000042 0.001083 -0.000016 -0.010545 -0.000292 5 H -0.000042 0.001856 -0.006388 0.000398 -0.020998 -0.000563 6 C 0.387647 0.397085 -0.055832 0.000216 -0.018447 0.000187 7 H 0.471739 -0.024071 0.001084 -0.000016 0.000187 0.000000 8 H -0.024071 0.474394 -0.006391 0.000398 0.000461 -0.000011 9 C 0.001084 -0.006391 5.303782 0.407688 0.438462 -0.044486 10 H -0.000016 0.000398 0.407688 0.468747 -0.042382 -0.002378 11 C 0.000187 0.000461 0.438462 -0.042382 5.373115 0.387646 12 H 0.000000 -0.000011 -0.044486 -0.002378 0.387646 0.471737 13 H -0.000011 -0.000005 -0.049742 0.002275 0.397083 -0.024066 14 C -0.010552 -0.021016 0.438436 -0.042379 -0.112834 0.003385 15 H -0.000292 -0.000563 -0.044481 -0.002377 0.003385 -0.000062 16 H -0.000564 0.000960 -0.049728 0.002274 0.000556 -0.000042 13 14 15 16 1 C -0.006386 -0.055823 0.001084 -0.006389 2 H 0.000398 0.000216 -0.000016 0.000398 3 C -0.020993 -0.018445 0.000187 0.000461 4 H -0.000562 0.000187 0.000000 -0.000011 5 H 0.000958 0.000461 -0.000011 -0.000005 6 C 0.000460 0.093308 -0.010553 -0.021014 7 H -0.000011 -0.010552 -0.000292 -0.000564 8 H -0.000005 -0.021016 -0.000563 0.000960 9 C -0.049742 0.438436 -0.044481 -0.049728 10 H 0.002275 -0.042379 -0.002377 0.002274 11 C 0.397083 -0.112834 0.003385 0.000556 12 H -0.024066 0.003385 -0.000062 -0.000042 13 H 0.474389 0.000555 -0.000042 0.001855 14 C 0.000555 5.373202 0.387647 0.397083 15 H -0.000042 0.387647 0.471737 -0.024069 16 H 0.001855 0.397083 -0.024069 0.474386 Mulliken charges: 1 1 C -0.225025 2 H 0.207321 3 C -0.433397 4 H 0.218422 5 H 0.223833 6 C -0.433428 7 H 0.218425 8 H 0.223845 9 C -0.225020 10 H 0.207321 11 C -0.433399 12 H 0.218423 13 H 0.223832 14 C -0.433429 15 H 0.218427 16 H 0.223848 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017704 3 C 0.008858 6 C 0.008842 9 C -0.017699 11 C 0.008857 14 C 0.008846 APT charges: 1 1 C -0.212484 2 H 0.027443 3 C 0.084215 4 H 0.018052 5 H -0.009728 6 C 0.084183 7 H 0.018040 8 H -0.009721 9 C -0.212474 10 H 0.027438 11 C 0.084190 12 H 0.018048 13 H -0.009720 14 C 0.084191 15 H 0.018040 16 H -0.009715 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185041 3 C 0.092540 6 C 0.092502 9 C -0.185036 11 C 0.092518 14 C 0.092517 Electronic spatial extent (au): = 569.8761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3759 YY= -35.6419 ZZ= -36.8765 XY= -0.0011 XZ= 2.0255 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4112 YY= 3.3229 ZZ= 2.0883 XY= -0.0011 XZ= 2.0255 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0007 YYY= -0.0012 ZZZ= -0.0001 XYY= -0.0002 XXY= 0.0013 XXZ= -0.0003 XZZ= 0.0003 YZZ= 0.0002 YYZ= -0.0002 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6320 YYYY= -308.2170 ZZZZ= -86.4993 XXXY= -0.0077 XXXZ= 13.2346 YYYX= -0.0030 YYYZ= 0.0007 ZZZX= 2.6549 ZZZY= -0.0002 XXYY= -111.4763 XXZZ= -73.4627 YYZZ= -68.8277 XXYZ= 0.0002 YYXZ= 4.0282 ZZXY= 0.0001 N-N= 2.317608934413D+02 E-N=-1.001862565491D+03 KE= 2.312266768254D+02 Exact polarizability: 64.159 -0.001 70.939 5.803 0.000 49.765 Approx polarizability: 63.866 -0.001 69.191 7.399 0.001 45.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9577 -1.1636 -0.0007 -0.0004 0.0006 1.3748 Low frequencies --- 3.5247 209.5958 396.0258 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0469955 2.5573506 0.4528215 Diagonal vibrational hyperpolarizability: 0.0016825 0.0007435 -0.0007799 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9577 209.5958 396.0258 Red. masses -- 9.8864 2.2191 6.7653 Frc consts -- 3.8972 0.0574 0.6251 IR Inten -- 5.8607 1.5761 0.0000 Raman Activ -- 0.0000 0.0000 16.9182 Depolar (P) -- 0.4090 0.7342 0.3839 Depolar (U) -- 0.5805 0.8468 0.5549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 3 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 4 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 5 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 10 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 11 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 12 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 13 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 14 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 15 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 16 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.2041 422.0505 497.1178 Red. masses -- 4.3762 1.9981 1.8040 Frc consts -- 0.4531 0.2097 0.2627 IR Inten -- 0.0004 6.3569 0.0000 Raman Activ -- 17.2176 0.0010 3.8797 Depolar (P) -- 0.7500 0.7489 0.5425 Depolar (U) -- 0.8571 0.8564 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 3 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 4 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 5 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 8 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 11 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 13 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 14 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.1207 574.8321 876.2054 Red. masses -- 1.5776 2.6372 1.6029 Frc consts -- 0.2592 0.5134 0.7250 IR Inten -- 1.2921 0.0000 171.8152 Raman Activ -- 0.0000 36.2087 0.0013 Depolar (P) -- 0.5986 0.7495 0.7210 Depolar (U) -- 0.7489 0.8568 0.8379 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 3 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 4 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.37 -0.03 0.12 5 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 6 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 7 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.37 0.03 0.12 8 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 9 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.01 10 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.32 0.00 0.18 11 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 12 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 13 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 14 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 15 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 16 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.6801 905.2116 909.7156 Red. masses -- 1.3913 1.1815 1.1447 Frc consts -- 0.6300 0.5704 0.5582 IR Inten -- 0.0223 30.2162 0.0002 Raman Activ -- 9.7507 0.0000 0.7410 Depolar (P) -- 0.7223 0.5905 0.7500 Depolar (U) -- 0.8387 0.7425 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 2 1 0.41 0.00 -0.16 0.00 -0.11 0.00 0.00 0.06 0.00 3 6 0.01 -0.04 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 4 1 0.30 -0.02 -0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.25 5 1 -0.13 0.06 0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 6 6 0.01 0.04 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 7 1 0.30 0.02 -0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.25 8 1 -0.13 -0.06 0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 9 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 1 -0.42 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 12 1 -0.31 -0.02 0.16 0.42 -0.02 -0.17 0.21 0.11 -0.26 13 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 14 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 15 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 -0.21 0.11 0.26 16 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 13 14 15 A A A Frequencies -- 1019.2197 1087.1451 1097.1441 Red. masses -- 1.2972 1.9468 1.2733 Frc consts -- 0.7940 1.3556 0.9031 IR Inten -- 3.4756 0.0000 38.3728 Raman Activ -- 0.0000 36.4232 0.0000 Depolar (P) -- 0.3404 0.1282 0.4203 Depolar (U) -- 0.5079 0.2272 0.5918 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 -0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 3 6 0.00 0.01 -0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 4 1 -0.01 0.15 0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 5 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 6 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 7 1 0.01 0.15 -0.23 -0.14 -0.22 0.28 -0.11 -0.14 0.20 8 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.24 0.08 -0.05 9 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 -0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 11 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 12 1 0.01 0.15 -0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 13 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 14 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 15 1 -0.01 0.15 0.23 0.14 -0.22 -0.28 -0.11 0.14 0.20 16 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 0.24 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4669 1135.3398 1137.3611 Red. masses -- 1.0524 1.7026 1.0261 Frc consts -- 0.7605 1.2931 0.7821 IR Inten -- 0.0001 4.3008 2.7771 Raman Activ -- 3.5599 0.0000 0.0000 Depolar (P) -- 0.7500 0.6579 0.1315 Depolar (U) -- 0.8571 0.7937 0.2324 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 3 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 4 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 -0.24 -0.12 -0.06 5 1 0.23 0.25 -0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 6 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 7 1 0.26 -0.16 0.10 -0.31 0.27 -0.09 0.24 -0.12 0.06 8 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 9 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 11 6 0.01 0.01 0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 12 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 0.24 -0.12 0.06 13 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 14 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 15 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 -0.24 -0.12 -0.06 16 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 19 20 21 A A A Frequencies -- 1164.9135 1222.0182 1247.3542 Red. masses -- 1.2574 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9846 12.5978 7.7084 Depolar (P) -- 0.6645 0.0864 0.7500 Depolar (U) -- 0.7985 0.1590 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 3 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 5 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 6 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 8 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 12 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 13 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 14 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 15 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 16 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1543 1367.8436 1391.5664 Red. masses -- 1.3422 1.4596 1.8719 Frc consts -- 1.2698 1.6090 2.1358 IR Inten -- 6.2076 2.9413 0.0000 Raman Activ -- 0.0000 0.0000 23.8799 Depolar (P) -- 0.7184 0.3572 0.2108 Depolar (U) -- 0.8362 0.5263 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 5 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 6 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 0.40 -0.08 -0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 12 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 13 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 14 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 0.40 0.08 -0.07 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.8818 1414.4218 1575.2059 Red. masses -- 1.3655 1.9620 1.4005 Frc consts -- 1.6038 2.3126 2.0474 IR Inten -- 0.0000 1.1728 4.9098 Raman Activ -- 26.1170 0.0001 0.0000 Depolar (P) -- 0.7500 0.6493 0.7170 Depolar (U) -- 0.8571 0.7874 0.8352 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 4 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 5 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 12 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 13 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 15 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9292 1677.6832 1679.4142 Red. masses -- 1.2440 1.4323 1.2231 Frc consts -- 1.8903 2.3752 2.0325 IR Inten -- 0.0000 0.1979 11.5304 Raman Activ -- 18.3104 0.0009 0.0000 Depolar (P) -- 0.7500 0.7446 0.7497 Depolar (U) -- 0.8571 0.8536 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 3 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 4 1 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 5 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 6 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 7 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 8 1 0.08 0.26 0.02 0.11 0.34 0.03 0.07 0.33 0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 12 1 0.07 -0.19 0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 13 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 0.07 0.33 0.05 14 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 15 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 16 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.6583 1731.9674 3299.1585 Red. masses -- 1.2185 2.5167 1.0604 Frc consts -- 2.0279 4.4480 6.8003 IR Inten -- 0.0000 0.0000 19.0312 Raman Activ -- 18.7471 3.3300 0.0426 Depolar (P) -- 0.7470 0.7500 0.7498 Depolar (U) -- 0.8552 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 2 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 3 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.00 0.03 0.01 4 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.11 -0.33 0.17 5 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.27 6 6 -0.01 0.06 -0.03 -0.02 0.12 -0.03 0.00 -0.03 0.01 7 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.11 0.31 0.16 8 1 -0.07 -0.33 -0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.25 9 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 11 6 0.01 -0.06 0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 12 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.11 0.33 0.17 13 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.05 0.01 -0.27 14 6 0.01 0.06 0.03 -0.02 -0.12 -0.03 0.00 0.03 0.01 15 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.11 -0.31 0.16 16 1 0.07 -0.33 0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.25 34 35 36 A A A Frequencies -- 3299.6317 3303.9583 3305.9910 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7923 6.8391 6.8071 IR Inten -- 0.0166 0.0020 42.1074 Raman Activ -- 48.5862 149.1378 0.0064 Depolar (P) -- 0.7500 0.2679 0.3706 Depolar (U) -- 0.8571 0.4226 0.5408 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 4 1 -0.11 0.31 -0.16 -0.10 0.30 -0.15 0.11 -0.31 0.16 5 1 0.05 0.01 0.31 0.04 0.01 0.23 -0.05 -0.02 -0.33 6 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 7 1 0.11 0.33 0.17 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 8 1 -0.05 0.01 -0.33 0.04 -0.01 0.23 0.06 -0.02 0.34 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 12 1 -0.11 -0.31 -0.16 0.10 0.30 0.15 -0.11 -0.31 -0.16 13 1 0.05 -0.01 0.31 -0.04 0.01 -0.23 0.05 -0.02 0.33 14 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.11 -0.33 0.17 0.10 -0.29 0.15 0.11 -0.31 0.16 16 1 -0.05 -0.01 -0.33 -0.04 -0.01 -0.23 -0.06 -0.02 -0.34 37 38 39 A A A Frequencies -- 3316.8404 3319.4155 3372.4720 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0506 7.0349 7.4693 IR Inten -- 26.5571 0.0002 6.2568 Raman Activ -- 0.0026 319.8575 0.0003 Depolar (P) -- 0.1045 0.1417 0.6043 Depolar (U) -- 0.1893 0.2482 0.7534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 4 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 5 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 -0.06 -0.03 -0.36 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 7 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 8 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 0.06 -0.03 0.36 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 12 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 13 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 0.06 -0.03 0.36 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 16 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3378.1032 3378.4572 3382.9759 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4888 7.4995 IR Inten -- 0.0000 0.0001 43.2719 Raman Activ -- 124.9013 93.2672 0.0003 Depolar (P) -- 0.6429 0.7500 0.7462 Depolar (U) -- 0.7827 0.8571 0.8546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 4 1 0.09 -0.28 0.14 0.10 -0.28 0.14 -0.09 0.27 -0.13 5 1 0.06 0.03 0.34 0.06 0.03 0.38 -0.06 -0.03 -0.36 6 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 7 1 0.10 0.29 0.14 -0.09 -0.27 -0.13 -0.09 -0.27 -0.13 8 1 0.06 -0.03 0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.36 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 12 1 -0.10 -0.29 -0.14 0.09 0.27 0.13 -0.09 -0.27 -0.13 13 1 -0.06 0.03 -0.35 0.05 -0.03 0.37 -0.06 0.03 -0.36 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.09 0.28 -0.13 -0.10 0.28 -0.14 -0.09 0.27 -0.13 16 1 -0.06 -0.03 -0.34 -0.06 -0.03 -0.38 -0.06 -0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13567 447.39529 730.15650 X 0.99990 -0.00007 0.01382 Y 0.00007 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19360 0.11862 Rotational constants (GHZ): 4.59063 4.03389 2.47172 1 imaginary frequencies ignored. Zero-point vibrational energy 400709.8 (Joules/Mol) 95.77195 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.56 569.79 603.14 607.24 715.24 (Kelvin) 759.85 827.05 1260.66 1261.35 1302.40 1308.88 1466.43 1564.16 1578.54 1593.40 1633.50 1636.41 1676.05 1758.21 1794.66 1823.15 1968.02 2002.15 2031.38 2035.03 2266.37 2310.57 2413.81 2416.30 2418.09 2491.91 4746.75 4747.43 4753.65 4756.58 4772.19 4775.89 4852.23 4860.33 4860.84 4867.34 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.886 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813613D-57 -57.089582 -131.453621 Total V=0 0.129318D+14 13.111659 30.190710 Vib (Bot) 0.216995D-69 -69.663551 -160.406253 Vib (Bot) 1 0.947769D+00 -0.023297 -0.053644 Vib (Bot) 2 0.451368D+00 -0.345469 -0.795473 Vib (Bot) 3 0.419118D+00 -0.377663 -0.869602 Vib (Bot) 4 0.415386D+00 -0.381548 -0.878547 Vib (Bot) 5 0.331457D+00 -0.479573 -1.104258 Vib (Bot) 6 0.303356D+00 -0.518047 -1.192847 Vib (Bot) 7 0.266461D+00 -0.574367 -1.322529 Vib (V=0) 0.344897D+01 0.537690 1.238077 Vib (V=0) 1 0.157157D+01 0.196334 0.452076 Vib (V=0) 2 0.117360D+01 0.069519 0.160073 Vib (V=0) 3 0.115243D+01 0.061613 0.141870 Vib (V=0) 4 0.115004D+01 0.060711 0.139792 Vib (V=0) 5 0.109989D+01 0.041348 0.095207 Vib (V=0) 6 0.108483D+01 0.035361 0.081422 Vib (V=0) 7 0.106657D+01 0.027989 0.064448 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128284D+06 5.108171 11.761999 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001616 0.000010413 0.000025542 2 1 -0.000007498 -0.000002563 -0.000005690 3 6 -0.000024037 -0.000004718 -0.000043085 4 1 0.000009242 -0.000010719 -0.000001131 5 1 0.000011293 0.000010980 0.000025346 6 6 0.000011576 -0.000011786 -0.000002343 7 1 0.000000936 -0.000001690 -0.000000226 8 1 -0.000018948 0.000003011 0.000004157 9 6 0.000023436 -0.000004110 0.000021040 10 1 0.000001586 0.000003085 -0.000006848 11 6 -0.000012399 -0.000006159 -0.000042360 12 1 -0.000002810 0.000011562 0.000002387 13 1 0.000003143 -0.000010329 0.000017156 14 6 -0.000012734 0.000011982 0.000016825 15 1 -0.000000897 0.000003560 -0.000000014 16 1 0.000016497 -0.000002518 -0.000010758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043085 RMS 0.000014203 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023055 RMS 0.000009278 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 --- -0.14157 0.00725 0.01004 0.01422 0.01481 Eigenvalues --- 0.01751 0.02086 0.02850 0.03108 0.03255 Eigenvalues --- 0.04387 0.04517 0.06126 0.07035 0.07444 Eigenvalues --- 0.08254 0.09802 0.11778 0.12510 0.13618 Eigenvalues --- 0.14542 0.14914 0.16147 0.17883 0.20143 Eigenvalues --- 0.29756 0.30099 0.32295 0.34843 0.36273 Eigenvalues --- 0.36571 0.39049 0.39279 0.39413 0.39558 Eigenvalues --- 0.39845 0.39876 0.51235 0.53103 0.60307 Eigenvalues --- 0.79011 0.80525 Eigenvectors required to have negative eigenvalues: R6 R3 R15 D33 D13 1 -0.28139 -0.24325 -0.24325 0.21354 0.21352 D31 D12 D28 D9 R14 1 -0.20962 -0.20962 0.20064 0.20063 0.19973 Angle between quadratic step and forces= 61.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009702 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62536 -0.00001 0.00000 -0.00002 -0.00002 2.62534 R3 2.62534 0.00000 0.00000 0.00000 0.00000 2.62534 R4 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R5 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R6 3.81822 0.00002 0.00000 -0.00016 -0.00016 3.81806 R7 4.52097 0.00001 0.00000 -0.00027 -0.00027 4.52070 R8 4.81104 -0.00001 0.00000 -0.00043 -0.00043 4.81060 R9 4.52087 0.00001 0.00000 -0.00017 -0.00017 4.52070 R10 4.81081 -0.00001 0.00000 -0.00021 -0.00021 4.81060 R11 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R12 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R13 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R14 2.62537 -0.00002 0.00000 -0.00003 -0.00003 2.62534 R15 2.62533 0.00000 0.00000 0.00000 0.00000 2.62534 R16 2.03333 -0.00001 0.00000 0.00000 0.00000 2.03333 R17 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R18 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R19 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 A1 2.06278 0.00001 0.00000 0.00005 0.00005 2.06283 A2 2.06286 0.00000 0.00000 -0.00003 -0.00003 2.06283 A3 2.10316 -0.00001 0.00000 -0.00002 -0.00002 2.10314 A4 2.07706 0.00000 0.00000 0.00001 0.00001 2.07707 A5 2.07454 0.00001 0.00000 0.00021 0.00021 2.07474 A6 1.77758 0.00002 0.00000 0.00005 0.00005 1.77762 A7 1.57948 0.00002 0.00000 0.00005 0.00005 1.57954 A8 1.98672 -0.00001 0.00000 -0.00021 -0.00021 1.98651 A9 1.75535 -0.00001 0.00000 -0.00007 -0.00007 1.75528 A10 2.14092 -0.00001 0.00000 0.00000 0.00000 2.14092 A11 1.27447 0.00001 0.00000 0.00004 0.00004 1.27451 A12 2.07709 0.00000 0.00000 -0.00002 -0.00002 2.07707 A13 2.07474 -0.00001 0.00000 0.00001 0.00001 2.07474 A14 1.98655 0.00000 0.00000 -0.00004 -0.00004 1.98651 A15 2.06276 0.00001 0.00000 0.00007 0.00007 2.06283 A16 2.06282 0.00001 0.00000 0.00000 0.00000 2.06283 A17 2.10321 -0.00002 0.00000 -0.00007 -0.00007 2.10314 A18 1.77755 0.00001 0.00000 0.00008 0.00008 1.77762 A19 1.75527 0.00000 0.00000 0.00002 0.00002 1.75528 A20 1.57940 0.00002 0.00000 0.00013 0.00013 1.57954 A21 2.14099 -0.00001 0.00000 -0.00007 -0.00007 2.14092 A22 2.07704 0.00000 0.00000 0.00004 0.00004 2.07707 A23 2.07464 0.00000 0.00000 0.00010 0.00010 2.07474 A24 1.98667 -0.00001 0.00000 -0.00016 -0.00016 1.98651 A25 1.27444 0.00001 0.00000 0.00007 0.00007 1.27451 A26 2.07708 0.00000 0.00000 -0.00001 -0.00001 2.07707 A27 2.07475 -0.00001 0.00000 -0.00001 -0.00001 2.07474 A28 1.98658 0.00000 0.00000 -0.00007 -0.00007 1.98651 D1 0.31563 0.00001 0.00000 -0.00007 -0.00007 0.31556 D2 2.87115 0.00000 0.00000 -0.00011 -0.00011 2.87103 D3 -1.59222 0.00001 0.00000 -0.00002 -0.00002 -1.59224 D4 -1.17110 0.00000 0.00000 0.00002 0.00002 -1.17108 D5 3.10275 0.00001 0.00000 -0.00006 -0.00006 3.10268 D6 -0.62492 0.00000 0.00000 -0.00011 -0.00011 -0.62503 D7 1.19489 0.00001 0.00000 -0.00001 -0.00001 1.19487 D8 1.61602 0.00001 0.00000 0.00002 0.00002 1.61604 D9 -0.31570 0.00000 0.00000 0.00013 0.00013 -0.31556 D10 -2.87128 0.00002 0.00000 0.00024 0.00024 -2.87103 D11 -3.10279 0.00000 0.00000 0.00011 0.00011 -3.10268 D12 0.62481 0.00001 0.00000 0.00022 0.00022 0.62503 D13 2.24437 0.00002 0.00000 0.00010 0.00010 2.24446 D14 -1.45441 0.00001 0.00000 0.00011 0.00011 -1.45430 D15 0.29977 -0.00001 0.00000 -0.00017 -0.00017 0.29960 D16 -0.95945 0.00000 0.00000 -0.00005 -0.00005 -0.95950 D17 -3.10441 0.00000 0.00000 -0.00013 -0.00013 -3.10453 D18 -3.10448 0.00000 0.00000 -0.00006 -0.00006 -3.10453 D19 1.03375 -0.00001 0.00000 -0.00013 -0.00013 1.03362 D20 -1.59219 0.00000 0.00000 -0.00005 -0.00005 -1.59224 D21 -1.17108 0.00000 0.00000 0.00000 0.00000 -1.17108 D22 0.31553 0.00001 0.00000 0.00004 0.00004 0.31556 D23 2.87109 0.00000 0.00000 -0.00006 -0.00006 2.87103 D24 1.19491 0.00001 0.00000 -0.00004 -0.00004 1.19487 D25 1.61603 0.00001 0.00000 0.00001 0.00001 1.61604 D26 3.10263 0.00001 0.00000 0.00005 0.00005 3.10268 D27 -0.62499 0.00000 0.00000 -0.00004 -0.00004 -0.62503 D28 -0.31567 0.00000 0.00000 0.00011 0.00011 -0.31556 D29 -2.87130 0.00002 0.00000 0.00027 0.00027 -2.87103 D30 -3.10276 0.00000 0.00000 0.00008 0.00008 -3.10268 D31 0.62479 0.00001 0.00000 0.00024 0.00024 0.62503 D32 0.29973 -0.00001 0.00000 -0.00013 -0.00013 0.29960 D33 2.24436 0.00001 0.00000 0.00010 0.00010 2.24446 D34 -1.45437 0.00001 0.00000 0.00007 0.00007 -1.45430 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000430 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-2.024023D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0205 -DE/DX = 0.0 ! ! R7 R(3,13) 2.3924 -DE/DX = 0.0 ! ! R8 R(4,13) 2.5459 -DE/DX = 0.0 ! ! R9 R(5,11) 2.3923 -DE/DX = 0.0 ! ! R10 R(5,12) 2.5458 -DE/DX = 0.0 ! ! R11 R(6,7) 1.076 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R16 R(11,12) 1.076 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,15) 1.076 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1883 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1932 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5022 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0069 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8622 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8476 -DE/DX = 0.0 ! ! A7 A(1,3,13) 90.4978 -DE/DX = 0.0 ! ! A8 A(4,3,5) 113.8307 -DE/DX = 0.0 ! ! A9 A(4,3,11) 100.5744 -DE/DX = 0.0 ! ! A10 A(5,3,13) 122.6655 -DE/DX = 0.0 ! ! A11 A(3,5,12) 73.0218 -DE/DX = 0.0 ! ! A12 A(1,6,7) 119.0085 -DE/DX = 0.0 ! ! A13 A(1,6,8) 118.8738 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8211 -DE/DX = 0.0 ! ! A15 A(10,9,11) 118.1874 -DE/DX = 0.0 ! ! A16 A(10,9,14) 118.1911 -DE/DX = 0.0 ! ! A17 A(11,9,14) 120.5051 -DE/DX = 0.0 ! ! A18 A(3,11,9) 101.8458 -DE/DX = 0.0 ! ! A19 A(3,11,12) 100.5694 -DE/DX = 0.0 ! ! A20 A(5,11,9) 90.493 -DE/DX = 0.0 ! ! A21 A(5,11,13) 122.6697 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0056 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8682 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.828 -DE/DX = 0.0 ! ! A25 A(4,13,11) 73.0201 -DE/DX = 0.0 ! ! A26 A(9,14,15) 119.0079 -DE/DX = 0.0 ! ! A27 A(9,14,16) 118.8744 -DE/DX = 0.0 ! ! A28 A(15,14,16) 113.8226 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0845 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5047 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2277 -DE/DX = 0.0 ! ! D4 D(2,1,3,13) -67.0989 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) 177.7743 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -35.8055 -DE/DX = 0.0 ! ! D7 D(6,1,3,11) 68.4621 -DE/DX = 0.0 ! ! D8 D(6,1,3,13) 92.5909 -DE/DX = 0.0 ! ! D9 D(2,1,6,7) -18.0882 -DE/DX = 0.0 ! ! D10 D(2,1,6,8) -164.512 -DE/DX = 0.0 ! ! D11 D(3,1,6,7) -177.777 -DE/DX = 0.0 ! ! D12 D(3,1,6,8) 35.7991 -DE/DX = 0.0 ! ! D13 D(1,3,5,12) 128.5927 -DE/DX = 0.0 ! ! D14 D(4,3,5,12) -83.3318 -DE/DX = 0.0 ! ! D15 D(13,3,5,12) 17.1753 -DE/DX = 0.0 ! ! D16 D(1,3,11,9) -54.9722 -DE/DX = 0.0 ! ! D17 D(1,3,11,12) -177.8694 -DE/DX = 0.0 ! ! D18 D(4,3,11,9) -177.8734 -DE/DX = 0.0 ! ! D19 D(4,3,11,12) 59.2294 -DE/DX = 0.0 ! ! D20 D(10,9,11,3) -91.226 -DE/DX = 0.0 ! ! D21 D(10,9,11,5) -67.0978 -DE/DX = 0.0 ! ! D22 D(10,9,11,12) 18.0785 -DE/DX = 0.0 ! ! D23 D(10,9,11,13) 164.5014 -DE/DX = 0.0 ! ! D24 D(14,9,11,3) 68.4634 -DE/DX = 0.0 ! ! D25 D(14,9,11,5) 92.5916 -DE/DX = 0.0 ! ! D26 D(14,9,11,12) 177.7678 -DE/DX = 0.0 ! ! D27 D(14,9,11,13) -35.8093 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -18.0866 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -164.5137 -DE/DX = 0.0 ! ! D30 D(11,9,14,15) -177.7751 -DE/DX = 0.0 ! ! D31 D(11,9,14,16) 35.7978 -DE/DX = 0.0 ! ! D32 D(5,11,13,4) 17.173 -DE/DX = 0.0 ! ! D33 D(9,11,13,4) 128.5924 -DE/DX = 0.0 ! ! D34 D(12,11,13,4) -83.3293 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RHF|3-21G|C6H10|STH13|07-Dec-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-1.5712813434,0.4464114263,0.0149318171|H,-2.0 237444035,1.408617923,0.1789228184|C,-0.678160282,-0.0295886268,0.9666 962333|H,-0.6817396491,0.4071167408,1.9500761544|H,-0.4141878635,-1.07 08372428,0.9551500522|C,-1.5622774105,-0.0629468345,-1.2775611839|H,-2 .239919021,0.3482739835,-2.0051995159|H,-1.3507091485,-1.106127895,-1. 4225560136|C,1.0944899863,0.1497689459,-1.0309544766|H,1.5469315712,-0 .8124601008,-1.1948866585|C,1.085624084,0.6591285272,0.2615568685|H,1. 7632320766,0.2477401683,0.9891341645|H,0.8742624287,1.7023650783,0.406 4580687|C,0.2013364719,0.6257586181,-1.9826753767|H,0.2048451041,0.189 0451395,-2.9660502651|H,-0.0628421212,1.6669541488,-1.9712490868||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-231.6193225|RMSD=1.476e-009|RMSF=1. 420e-005|ZeroPoint=0.1526223|Thermal=0.1579815|Dipole=-0.0000138,-0.00 00084,-0.0000329|DipoleDeriv=-0.5598964,-0.0442231,0.2307171,-0.380540 2,-0.0084971,0.1504337,0.2356698,0.0178987,-0.0690591,0.1132698,0.0518 17,-0.0330001,0.1609098,-0.0763197,-0.0617889,-0.0346156,-0.0188159,0. 0453785,0.0414908,-0.0213856,-0.12355,0.0462462,0.0996079,-0.1421009,- 0.135739,0.0899176,0.1115474,0.1322024,-0.0024119,0.0504127,0.0232379, 0.0331301,-0.0332277,-0.0101309,-0.0272631,-0.111175,0.0470035,0.03289 21,-0.0047403,0.0045539,-0.0911829,0.0412352,0.0189967,-0.0302561,0.01 49967,0.2027744,-0.0750156,0.0390965,0.1330247,0.1006071,0.0688651,0.0 472219,-0.0544991,-0.0508323,-0.0016539,0.0125445,-0.1535057,0.036926, 0.0344105,0.0065888,-0.0937481,0.0203327,0.0213645,0.0248263,0.0457909 ,-0.0054114,-0.0243468,-0.0917522,-0.0299824,-0.0277129,0.0026791,0.03 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BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 14:05:04 2015.