Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6856. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Bo at Transition Structures\Allyl Fragments\Exercises (b)-(d) v2\TSOptimization.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 1.19395 0.81113 1.59778 H 2.11554 1.35931 1.59778 H 1.25558 -0.26102 1.59778 C -0.0336 1.45963 1.59778 H -0.03402 2.53514 1.59778 C -1.2611 0.81057 1.59778 H -1.32228 -0.26156 1.59778 H -2.18321 1.35854 1.59778 C 1.33112 -0.06643 -0.41495 H 2.24755 -0.62317 -0.41673 H 1.40264 1.00487 -0.39187 C 0.09769 -0.70314 -0.44144 H 0.08734 -1.77837 -0.46395 C -1.12369 -0.04264 -0.44077 H -1.17495 1.02979 -0.41898 H -2.05077 -0.58174 -0.46194 Add virtual bond connecting atoms C9 and H3 Dist= 3.82D+00. Add virtual bond connecting atoms H11 and C1 Dist= 3.80D+00. Add virtual bond connecting atoms H11 and H2 Dist= 4.05D+00. Add virtual bond connecting atoms C14 and H7 Dist= 3.89D+00. Add virtual bond connecting atoms H15 and C6 Dist= 3.84D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0723 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3883 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.0099 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.143 calculate D2E/DX2 analytically ! ! R6 R(3,9) 2.0235 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0755 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.3885 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0726 calculate D2E/DX2 analytically ! ! R11 R(6,15) 2.0305 calculate D2E/DX2 analytically ! ! R12 R(7,14) 2.0599 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0723 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0739 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3883 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0755 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3885 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0739 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0726 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4551 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.4084 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.1365 calculate D2E/DX2 analytically ! ! A4 A(3,1,11) 95.1792 calculate D2E/DX2 analytically ! ! A5 A(4,1,11) 92.6814 calculate D2E/DX2 analytically ! ! A6 A(1,3,9) 84.6139 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.8688 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 124.2847 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.8465 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 121.1343 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 121.4106 calculate D2E/DX2 analytically ! ! A12 A(4,6,15) 84.9529 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 117.4551 calculate D2E/DX2 analytically ! ! A14 A(7,6,15) 96.3272 calculate D2E/DX2 analytically ! ! A15 A(8,6,15) 88.9296 calculate D2E/DX2 analytically ! ! A16 A(6,7,14) 83.5925 calculate D2E/DX2 analytically ! ! A17 A(3,9,10) 89.0614 calculate D2E/DX2 analytically ! ! A18 A(3,9,11) 94.4183 calculate D2E/DX2 analytically ! ! A19 A(3,9,12) 86.6581 calculate D2E/DX2 analytically ! ! A20 A(10,9,11) 117.4551 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 121.4084 calculate D2E/DX2 analytically ! ! A22 A(11,9,12) 121.1365 calculate D2E/DX2 analytically ! ! A23 A(1,11,9) 85.3085 calculate D2E/DX2 analytically ! ! A24 A(2,11,9) 101.9524 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 117.8688 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 124.2847 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 117.8465 calculate D2E/DX2 analytically ! ! A28 A(7,14,12) 91.99 calculate D2E/DX2 analytically ! ! A29 A(7,14,15) 94.672 calculate D2E/DX2 analytically ! ! A30 A(7,14,16) 83.2688 calculate D2E/DX2 analytically ! ! A31 A(12,14,15) 121.1343 calculate D2E/DX2 analytically ! ! A32 A(12,14,16) 121.4106 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 117.4551 calculate D2E/DX2 analytically ! ! A34 A(6,15,14) 85.0872 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,9) -87.5369 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,9) 92.4631 calculate D2E/DX2 analytically ! ! D3 D(11,1,3,9) -3.8313 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,5) -82.3065 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,6) 97.6935 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,9) 7.225 calculate D2E/DX2 analytically ! ! D11 D(4,1,11,9) -114.3768 calculate D2E/DX2 analytically ! ! D12 D(1,3,9,10) 124.642 calculate D2E/DX2 analytically ! ! D13 D(1,3,9,11) 7.1759 calculate D2E/DX2 analytically ! ! D14 D(1,3,9,12) -113.821 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,15) -94.3532 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,15) 85.6468 calculate D2E/DX2 analytically ! ! D21 D(4,6,7,14) -84.7923 calculate D2E/DX2 analytically ! ! D22 D(8,6,7,14) 95.2077 calculate D2E/DX2 analytically ! ! D23 D(15,6,7,14) 3.1199 calculate D2E/DX2 analytically ! ! D24 D(4,6,15,14) 114.85 calculate D2E/DX2 analytically ! ! D25 D(7,6,15,14) -5.9769 calculate D2E/DX2 analytically ! ! D26 D(8,6,15,14) -123.486 calculate D2E/DX2 analytically ! ! D27 D(6,7,14,12) 115.5711 calculate D2E/DX2 analytically ! ! D28 D(6,7,14,15) -5.8902 calculate D2E/DX2 analytically ! ! D29 D(6,7,14,16) -123.0295 calculate D2E/DX2 analytically ! ! D30 D(3,9,11,1) -3.8229 calculate D2E/DX2 analytically ! ! D31 D(3,9,11,2) 20.9209 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,1) -95.0623 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,2) -70.3185 calculate D2E/DX2 analytically ! ! D34 D(12,9,11,1) 84.9377 calculate D2E/DX2 analytically ! ! D35 D(12,9,11,2) 109.6815 calculate D2E/DX2 analytically ! ! D36 D(3,9,12,13) -86.8539 calculate D2E/DX2 analytically ! ! D37 D(3,9,12,14) 93.1461 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) 180.0 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D42 D(9,12,14,7) -96.673 calculate D2E/DX2 analytically ! ! D43 D(9,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D44 D(9,12,14,16) 180.0 calculate D2E/DX2 analytically ! ! D45 D(13,12,14,7) 83.327 calculate D2E/DX2 analytically ! ! D46 D(13,12,14,15) -180.0 calculate D2E/DX2 analytically ! ! D47 D(13,12,14,16) 0.0 calculate D2E/DX2 analytically ! ! D48 D(7,14,15,6) 3.1032 calculate D2E/DX2 analytically ! ! D49 D(12,14,15,6) -92.0643 calculate D2E/DX2 analytically ! ! D50 D(16,14,15,6) 87.9357 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 1.193952 0.811133 1.597776 2 1 0 2.115541 1.359306 1.597776 3 1 0 1.255578 -0.261023 1.597776 4 6 0 -0.033605 1.459634 1.597776 5 1 0 -0.034018 2.535142 1.597776 6 6 0 -1.261102 0.810573 1.597776 7 1 0 -1.322279 -0.261560 1.597776 8 1 0 -2.183209 1.358536 1.597776 9 6 0 1.331116 -0.066426 -0.414952 10 1 0 2.247547 -0.623174 -0.416727 11 1 0 1.402641 1.004866 -0.391869 12 6 0 0.097690 -0.703145 -0.441438 13 1 0 0.087341 -1.778368 -0.463947 14 6 0 -1.123687 -0.042641 -0.440771 15 1 0 -1.174954 1.029790 -0.418980 16 1 0 -2.050765 -0.581738 -0.461938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072296 0.000000 3 H 1.073926 1.834394 0.000000 4 C 1.388326 2.151486 2.150036 0.000000 5 H 2.116629 2.450141 3.079220 1.075508 0.000000 6 C 2.455054 3.420938 2.735324 1.388535 2.116571 7 H 2.735341 3.800764 2.577858 2.150160 3.079149 8 H 3.421238 4.298750 3.801083 2.151981 2.450189 9 C 2.200000 2.588264 2.023524 2.870958 3.561295 10 H 2.688033 2.829465 2.274506 3.687813 4.386197 11 H 2.009918 2.143022 2.362793 2.495657 2.892131 12 C 2.766445 3.533244 2.386330 2.975440 3.829130 13 H 3.490101 4.267234 2.813861 3.840570 4.782446 14 C 3.202508 4.075994 3.140743 2.756952 3.462372 15 H 3.118787 3.873402 3.411890 2.356851 2.763173 16 H 4.087873 5.036683 3.908605 3.532500 4.245543 6 7 8 9 10 6 C 0.000000 7 H 1.073877 0.000000 8 H 1.072635 1.834643 0.000000 9 C 3.397027 3.336114 4.293259 0.000000 10 H 4.292373 4.114930 5.255188 1.072296 0.000000 11 H 3.330460 3.603847 4.116077 1.073926 1.834394 12 C 2.880286 2.523827 3.689366 1.388326 2.151486 13 H 3.573739 2.922060 4.387057 2.116629 2.450141 14 C 2.214165 2.059863 2.691014 2.455054 3.420938 15 H 2.030464 2.399290 2.278587 2.735341 3.800764 16 H 2.608548 2.208083 2.832778 3.421238 4.298750 11 12 13 14 15 11 H 0.000000 12 C 2.150036 0.000000 13 H 3.079220 1.075508 0.000000 14 C 2.735324 1.388535 2.116571 0.000000 15 H 2.577858 2.150160 3.079149 1.073877 0.000000 16 H 3.801083 2.151981 2.450189 1.072635 1.834643 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 -0.634279 1.440792 0.290645 2 1 0 -0.659006 2.423099 -0.138634 3 1 0 0.014721 1.284244 1.131839 4 6 0 -1.410348 0.408678 -0.219166 5 1 0 -2.041592 0.623847 -1.062938 6 6 0 -1.424986 -0.883443 0.289004 7 1 0 -0.815567 -1.156241 1.130076 8 1 0 -2.043641 -1.646548 -0.141673 9 6 0 1.420052 0.886974 -0.268829 10 1 0 2.043351 1.642497 0.167634 11 1 0 0.797313 1.175223 -1.094920 12 6 0 1.415936 -0.414968 0.213229 13 1 0 2.060266 -0.645945 1.042811 14 6 0 0.634319 -1.438658 -0.305579 15 1 0 -0.027692 -1.266750 -1.133469 16 1 0 0.667676 -2.429683 0.103449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6400979 3.6613313 2.2751592 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 228.4951392303 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= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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. Keep R1 ints in memory in canonical form, NReq=4724406. 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) = -231.544583864 A.U. after 13 cycles NFock= 13 Conv=0.66D-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 canonical form, NReq=4700671. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-02 8.82D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-03 1.56D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-05 9.32D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 7.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 4.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.97D-12 3.22D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 301 with 51 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 (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 -- -11.17473 -11.17379 -11.16967 -11.16858 -11.16303 Alpha occ. eigenvalues -- -11.16285 -1.09933 -1.03739 -0.96079 -0.87544 Alpha occ. eigenvalues -- -0.78051 -0.74085 -0.66366 -0.64581 -0.61120 Alpha occ. eigenvalues -- -0.59371 -0.54528 -0.52737 -0.52222 -0.50637 Alpha occ. eigenvalues -- -0.44259 -0.32303 -0.25828 Alpha virt. eigenvalues -- 0.11807 0.17062 0.27651 0.28406 0.30496 Alpha virt. eigenvalues -- 0.30623 0.32048 0.35923 0.36605 0.37738 Alpha virt. eigenvalues -- 0.38712 0.38893 0.40655 0.53654 0.53985 Alpha virt. eigenvalues -- 0.57382 0.59689 0.84442 0.90516 0.92640 Alpha virt. eigenvalues -- 0.92979 0.99523 1.01080 1.04945 1.06228 Alpha virt. eigenvalues -- 1.06429 1.06797 1.14567 1.16773 1.19866 Alpha virt. eigenvalues -- 1.20122 1.27585 1.29809 1.33318 1.33803 Alpha virt. eigenvalues -- 1.37023 1.38149 1.39364 1.41429 1.43098 Alpha virt. eigenvalues -- 1.47956 1.56143 1.66487 1.67126 1.70514 Alpha virt. eigenvalues -- 1.74066 1.85839 1.93885 2.18928 2.22398 Alpha virt. eigenvalues -- 2.35910 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.416106 0.392744 0.405419 0.433364 -0.038475 -0.092972 2 H 0.392744 0.458133 -0.019348 -0.046741 -0.001276 0.002306 3 H 0.405419 -0.019348 0.436928 -0.048536 0.001718 0.001772 4 C 0.433364 -0.046741 -0.048536 5.300687 0.405261 0.432211 5 H -0.038475 -0.001276 0.001718 0.405261 0.448699 -0.038799 6 C -0.092972 0.002306 0.001772 0.432211 -0.038799 5.395255 7 H 0.001761 -0.000007 0.001234 -0.048189 0.001712 0.402645 8 H 0.002287 -0.000041 -0.000002 -0.047004 -0.001281 0.391749 9 C 0.025623 -0.006076 -0.025122 -0.029580 0.000111 -0.008281 10 H -0.003346 0.000012 -0.001076 0.000844 -0.000005 0.000028 11 H -0.024160 -0.002010 -0.000881 -0.011192 0.000253 0.000261 12 C -0.040520 0.001213 -0.015089 -0.017301 -0.000067 -0.027453 13 H 0.000174 -0.000009 0.000243 -0.000083 0.000001 0.000087 14 C -0.014399 0.000117 0.000490 -0.041358 0.000189 0.026828 15 H 0.000437 -0.000005 0.000105 -0.016295 0.000268 -0.025323 16 H 0.000121 0.000000 -0.000005 0.001153 -0.000008 -0.004912 7 8 9 10 11 12 1 C 0.001761 0.002287 0.025623 -0.003346 -0.024160 -0.040520 2 H -0.000007 -0.000041 -0.006076 0.000012 -0.002010 0.001213 3 H 0.001234 -0.000002 -0.025122 -0.001076 -0.000881 -0.015089 4 C -0.048189 -0.047004 -0.029580 0.000844 -0.011192 -0.017301 5 H 0.001712 -0.001281 0.000111 -0.000005 0.000253 -0.000067 6 C 0.402645 0.391749 -0.008281 0.000028 0.000261 -0.027453 7 H 0.433258 -0.019464 0.000250 0.000000 0.000045 -0.009863 8 H -0.019464 0.455620 0.000030 0.000000 -0.000001 0.000786 9 C 0.000250 0.000030 5.404446 0.391871 0.403796 0.429449 10 H 0.000000 0.000000 0.391871 0.455765 -0.019512 -0.046806 11 H 0.000045 -0.000001 0.403796 -0.019512 0.434780 -0.048025 12 C -0.009863 0.000786 0.429449 -0.046806 -0.048025 5.295050 13 H 0.000239 -0.000004 -0.038974 -0.001287 0.001709 0.405363 14 C -0.021099 -0.003324 -0.092572 0.002270 0.001864 0.435268 15 H -0.000438 -0.001015 0.001746 -0.000002 0.001240 -0.049133 16 H -0.001591 -0.000003 0.002315 -0.000041 -0.000007 -0.046748 13 14 15 16 1 C 0.000174 -0.014399 0.000437 0.000121 2 H -0.000009 0.000117 -0.000005 0.000000 3 H 0.000243 0.000490 0.000105 -0.000005 4 C -0.000083 -0.041358 -0.016295 0.001153 5 H 0.000001 0.000189 0.000268 -0.000008 6 C 0.000087 0.026828 -0.025323 -0.004912 7 H 0.000239 -0.021099 -0.000438 -0.001591 8 H -0.000004 -0.003324 -0.001015 -0.000003 9 C -0.038974 -0.092572 0.001746 0.002315 10 H -0.001287 0.002270 -0.000002 -0.000041 11 H 0.001709 0.001864 0.001240 -0.000007 12 C 0.405363 0.435268 -0.049133 -0.046748 13 H 0.448933 -0.038242 0.001726 -0.001321 14 C -0.038242 5.403521 0.406580 0.392463 15 H 0.001726 0.406580 0.439512 -0.019672 16 H -0.001321 0.392463 -0.019672 0.458554 Mulliken charges: 1 1 C -0.464164 2 H 0.220988 3 H 0.262149 4 C -0.267240 5 H 0.221702 6 C -0.455402 7 H 0.259508 8 H 0.221667 9 C -0.459033 10 H 0.221287 11 H 0.261841 12 C -0.266124 13 H 0.221446 14 C -0.458596 15 H 0.260269 16 H 0.219702 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018974 4 C -0.045539 6 C 0.025774 9 C 0.024094 12 C -0.044678 14 C 0.021375 APT charges: 1 1 C -0.841611 2 H 0.536618 3 H 0.302325 4 C -0.548152 5 H 0.528680 6 C -0.846310 7 H 0.303139 8 H 0.565334 9 C -0.844951 10 H 0.566838 11 H 0.299675 12 C -0.550951 13 H 0.531861 14 C -0.840497 15 H 0.298517 16 H 0.539485 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002667 4 C -0.019472 6 C 0.022163 9 C 0.021563 12 C -0.019090 14 C -0.002496 Electronic spatial extent (au): = 595.9284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0135 Y= 0.0041 Z= 0.0176 Tot= 0.0226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6990 YY= -35.9975 ZZ= -39.8545 XY= 2.8190 XZ= 5.3468 YZ= -1.8511 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1820 YY= 3.5195 ZZ= -0.3375 XY= 2.8190 XZ= 5.3468 YZ= -1.8511 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1822 YYY= -0.0474 ZZZ= 0.1125 XYY= 0.0653 XXY= -0.2453 XXZ= 0.1080 XZZ= -0.1576 YZZ= 0.0410 YYZ= -0.0355 XYZ= 0.0776 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -424.9883 YYYY= -312.1444 ZZZZ= -84.3383 XXXY= 14.1182 XXXZ= 27.3275 YYYX= 8.8670 YYYZ= -9.3508 ZZZX= 10.1926 ZZZY= -3.6285 XXYY= -120.8856 XXZZ= -84.7992 YYZZ= -71.8268 XXYZ= -2.1253 YYXZ= 9.1980 ZZXY= 1.1579 N-N= 2.284951392303D+02 E-N=-9.949840397265D+02 KE= 2.311975214102D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.418 2.876 77.743 3.112 -1.599 38.761 Calling FoFJK, ICntrl= 100147 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 -0.011572043 -0.012200463 -0.005378122 2 1 -0.000484441 0.000145358 0.005077299 3 1 0.002237030 0.008796109 0.035268150 4 6 0.002282960 -0.007057634 0.032854481 5 1 -0.000057395 0.000553194 -0.002230698 6 6 0.019223081 -0.013995190 -0.010047367 7 1 -0.002152379 0.007209072 0.032074447 8 1 0.000410393 -0.000054000 -0.000062684 9 6 -0.018636599 0.014415325 0.007663254 10 1 -0.000138945 -0.000069161 0.000550107 11 1 0.002601028 -0.007355378 -0.035142525 12 6 -0.003224371 0.007599397 -0.030575221 13 1 0.000070762 -0.000562921 0.002318809 14 6 0.010995434 0.011308495 0.007675365 15 1 -0.002236313 -0.008765151 -0.035502587 16 1 0.000681795 0.000032949 -0.004542708 ------------------------------------------------------------------- Cartesian Forces: Max 0.035502587 RMS 0.013803188 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022061667 RMS 0.006200915 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05681 0.00122 0.00720 0.01133 0.01320 Eigenvalues --- 0.01563 0.01712 0.01726 0.01820 0.02176 Eigenvalues --- 0.02475 0.02594 0.02873 0.02968 0.03435 Eigenvalues --- 0.04697 0.05162 0.05977 0.06515 0.07587 Eigenvalues --- 0.08614 0.09024 0.10153 0.10995 0.15066 Eigenvalues --- 0.15238 0.15330 0.18180 0.31516 0.32109 Eigenvalues --- 0.32835 0.34919 0.37075 0.38621 0.39106 Eigenvalues --- 0.40155 0.40181 0.40308 0.40356 0.43508 Eigenvalues --- 0.48491 0.54113 Eigenvectors required to have negative eigenvalues: A14 A34 A29 A16 A18 1 0.22486 -0.22023 0.21924 -0.21920 -0.19585 A4 A6 A23 A24 D21 1 -0.19455 0.19316 0.19279 0.18707 -0.16760 RFO step: Lambda0=6.044346131D-06 Lambda=-4.29583865D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.02611613 RMS(Int)= 0.00068690 Iteration 2 RMS(Cart)= 0.00059342 RMS(Int)= 0.00029894 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00029894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02635 -0.00286 0.00000 -0.00112 -0.00148 2.02487 R2 2.02943 -0.01329 0.00000 -0.01382 -0.01358 2.01584 R3 2.62356 -0.01538 0.00000 -0.00851 -0.00857 2.61499 R4 3.79820 0.01593 0.00000 0.09031 0.09061 3.88880 R5 4.04972 0.00859 0.00000 0.05546 0.05541 4.10513 R6 3.82391 0.02158 0.00000 0.12027 0.12029 3.94419 R7 2.03242 0.00055 0.00000 0.00048 0.00048 2.03290 R8 2.62395 -0.01191 0.00000 -0.01154 -0.01165 2.61230 R9 2.02933 -0.01068 0.00000 -0.01244 -0.01253 2.01681 R10 2.02699 -0.00038 0.00000 -0.00012 -0.00012 2.02687 R11 3.83702 0.02206 0.00000 0.12046 0.12049 3.95751 R12 3.89258 0.02044 0.00000 0.11372 0.11359 4.00617 R13 2.02635 -0.00008 0.00000 0.00031 0.00031 2.02665 R14 2.02943 -0.01079 0.00000 -0.01391 -0.01406 2.01536 R15 2.62356 -0.01009 0.00000 -0.00657 -0.00646 2.61710 R16 2.03242 0.00051 0.00000 0.00055 0.00055 2.03296 R17 2.62395 -0.01540 0.00000 -0.01250 -0.01244 2.61151 R18 2.02933 -0.01380 0.00000 -0.01387 -0.01382 2.01551 R19 2.02699 -0.00052 0.00000 -0.00025 -0.00025 2.02673 A1 2.04998 0.00065 0.00000 0.00235 0.00222 2.05220 A2 2.11898 -0.00152 0.00000 -0.00373 -0.00437 2.11460 A3 2.11423 0.00087 0.00000 0.00138 0.00092 2.11515 A4 1.66119 0.00607 0.00000 0.07039 0.07043 1.73162 A5 1.61760 -0.00131 0.00000 -0.01194 -0.01188 1.60572 A6 1.47679 -0.00537 0.00000 -0.06974 -0.06947 1.40733 A7 2.05720 0.00183 0.00000 0.00386 0.00383 2.06103 A8 2.16918 -0.00355 0.00000 -0.00710 -0.00755 2.16163 A9 2.05681 0.00172 0.00000 0.00324 0.00323 2.06004 A10 2.11419 0.00318 0.00000 0.00557 0.00433 2.11852 A11 2.11901 -0.00174 0.00000 -0.00109 -0.00133 2.11768 A12 1.48271 0.00476 0.00000 0.01140 0.01131 1.49401 A13 2.04998 -0.00144 0.00000 -0.00448 -0.00453 2.04545 A14 1.68123 0.00344 0.00000 0.05882 0.05872 1.73995 A15 1.55211 -0.00259 0.00000 -0.01840 -0.01830 1.53381 A16 1.45897 -0.00428 0.00000 -0.05859 -0.05858 1.40039 A17 1.55441 -0.00265 0.00000 -0.02212 -0.02173 1.53268 A18 1.64791 0.00228 0.00000 0.05438 0.05401 1.70192 A19 1.51247 0.00407 0.00000 0.01156 0.01125 1.52372 A20 2.04998 -0.00208 0.00000 -0.00737 -0.00749 2.04249 A21 2.11898 -0.00213 0.00000 -0.00381 -0.00404 2.11493 A22 2.11423 0.00421 0.00000 0.01118 0.01043 2.12466 A23 1.48891 -0.00320 0.00000 -0.05584 -0.05585 1.43306 A24 1.77940 -0.00310 0.00000 -0.05423 -0.05419 1.72522 A25 2.05720 0.00104 0.00000 0.00048 0.00035 2.05755 A26 2.16918 -0.00229 0.00000 -0.00389 -0.00404 2.16514 A27 2.05681 0.00125 0.00000 0.00341 0.00328 2.06009 A28 1.60553 -0.00264 0.00000 -0.01692 -0.01693 1.58859 A29 1.65234 0.00501 0.00000 0.06160 0.06169 1.71402 A30 1.45331 0.00290 0.00000 0.00703 0.00698 1.46029 A31 2.11419 0.00092 0.00000 0.00221 0.00194 2.11613 A32 2.11901 -0.00055 0.00000 0.00017 -0.00013 2.11889 A33 2.04998 -0.00037 0.00000 -0.00237 -0.00330 2.04668 A34 1.48505 -0.00426 0.00000 -0.06195 -0.06195 1.42310 D1 -1.52781 -0.00120 0.00000 -0.02505 -0.02509 -1.55290 D2 1.61379 0.00176 0.00000 0.02724 0.02749 1.64128 D3 -0.06687 -0.00058 0.00000 -0.00239 -0.00266 -0.06953 D4 0.00000 -0.00070 0.00000 0.01337 0.01348 0.01348 D5 3.14159 -0.00591 0.00000 -0.02105 -0.02085 3.12074 D6 3.14159 -0.00378 0.00000 -0.04100 -0.04098 3.10061 D7 0.00000 -0.00899 0.00000 -0.07541 -0.07531 -0.07531 D8 -1.43652 0.00265 0.00000 0.03456 0.03473 -1.40179 D9 1.70507 -0.00256 0.00000 0.00015 0.00040 1.70548 D10 0.12610 0.00245 0.00000 0.00913 0.00975 0.13585 D11 -1.99625 0.00107 0.00000 0.00156 0.00196 -1.99429 D12 2.17541 -0.00001 0.00000 0.00013 0.00009 2.17550 D13 0.12524 0.00224 0.00000 0.00808 0.00863 0.13387 D14 -1.98655 -0.00216 0.00000 -0.00259 -0.00299 -1.98954 D15 0.00000 0.00780 0.00000 0.06628 0.06638 0.06638 D16 3.14159 0.00093 0.00000 0.00541 0.00533 -3.13626 D17 -1.64677 0.00105 0.00000 -0.00908 -0.00907 -1.65585 D18 3.14159 0.00259 0.00000 0.03187 0.03207 -3.10953 D19 0.00000 -0.00428 0.00000 -0.02899 -0.02899 -0.02899 D20 1.49482 -0.00415 0.00000 -0.04349 -0.04338 1.45143 D21 -1.47991 -0.00788 0.00000 -0.04937 -0.04961 -1.52952 D22 1.66169 -0.00128 0.00000 0.00917 0.00902 1.67070 D23 0.05445 0.00005 0.00000 -0.00020 -0.00015 0.05431 D24 2.00451 0.00209 0.00000 0.00106 0.00158 2.00609 D25 -0.10432 -0.00135 0.00000 -0.00326 -0.00339 -0.10771 D26 -2.15524 0.00027 0.00000 0.00121 0.00139 -2.15385 D27 2.01710 -0.00032 0.00000 0.00242 0.00210 2.01919 D28 -0.10280 -0.00139 0.00000 -0.00342 -0.00354 -0.10635 D29 -2.14727 -0.00066 0.00000 0.00434 0.00370 -2.14357 D30 -0.06672 -0.00045 0.00000 -0.00211 -0.00225 -0.06897 D31 0.36514 -0.00327 0.00000 -0.01579 -0.01533 0.34981 D32 -1.65915 0.00154 0.00000 -0.00481 -0.00475 -1.66390 D33 -1.22729 -0.00128 0.00000 -0.01849 -0.01783 -1.24512 D34 1.48244 0.00595 0.00000 0.04490 0.04513 1.52757 D35 1.91430 0.00313 0.00000 0.03122 0.03205 1.94635 D36 -1.51589 0.00361 0.00000 0.04137 0.04118 -1.47470 D37 1.62571 -0.00124 0.00000 0.00981 0.00979 1.63550 D38 0.00000 0.00319 0.00000 0.02284 0.02293 0.02293 D39 3.14159 -0.00165 0.00000 -0.00873 -0.00846 3.13313 D40 3.14159 -0.00140 0.00000 -0.02885 -0.02900 3.11259 D41 0.00000 -0.00625 0.00000 -0.06041 -0.06039 -0.06039 D42 -1.68726 0.00440 0.00000 0.00709 0.00681 -1.68045 D43 0.00000 0.00876 0.00000 0.06922 0.06908 0.06908 D44 3.14159 0.00260 0.00000 0.00919 0.00899 -3.13261 D45 1.45433 -0.00044 0.00000 -0.02447 -0.02462 1.42971 D46 3.14159 0.00392 0.00000 0.03766 0.03764 -3.10395 D47 0.00000 -0.00225 0.00000 -0.02237 -0.02245 -0.02245 D48 0.05416 0.00013 0.00000 -0.00031 -0.00024 0.05392 D49 -1.60683 0.00003 0.00000 -0.01852 -0.01879 -1.62562 D50 1.53477 0.00596 0.00000 0.03922 0.03891 1.57367 Item Value Threshold Converged? Maximum Force 0.022062 0.000450 NO RMS Force 0.006201 0.000300 NO Maximum Displacement 0.129046 0.001800 NO RMS Displacement 0.026318 0.001200 NO Predicted change in Energy=-1.707225D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195725 0.795356 1.603119 2 1 0 2.115468 1.344944 1.590230 3 1 0 1.256455 -0.267791 1.666064 4 6 0 -0.026329 1.444558 1.602532 5 1 0 -0.028548 2.519990 1.575940 6 6 0 -1.244956 0.791996 1.594702 7 1 0 -1.305922 -0.272125 1.648999 8 1 0 -2.169126 1.336331 1.589675 9 6 0 1.316370 -0.046373 -0.408470 10 1 0 2.232792 -0.603395 -0.400340 11 1 0 1.395737 1.016870 -0.432990 12 6 0 0.088753 -0.686271 -0.446646 13 1 0 0.081796 -1.762046 -0.446156 14 6 0 -1.126822 -0.028881 -0.449345 15 1 0 -1.179920 1.035786 -0.484267 16 1 0 -2.053683 -0.568045 -0.471461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071513 0.000000 3 H 1.066739 1.828816 0.000000 4 C 1.383792 2.144147 2.140493 0.000000 5 H 2.115171 2.444942 3.071006 1.075763 0.000000 6 C 2.440698 3.405615 2.717590 1.382371 2.113282 7 H 2.720268 3.784742 2.562437 2.141616 3.071308 8 H 3.408087 4.284602 3.783338 2.145567 2.446081 9 C 2.183930 2.563030 2.087177 2.840747 3.511825 10 H 2.654403 2.787859 2.309954 3.648182 4.332998 11 H 2.057866 2.172341 2.464910 2.519630 2.885092 12 C 2.760823 3.518846 2.449939 2.958515 3.792721 13 H 3.461310 4.235101 2.841495 3.806721 4.736759 14 C 3.207210 4.069362 3.195628 2.755414 3.435801 15 H 3.171541 3.906238 3.501308 2.419214 2.788005 16 H 4.089180 5.029107 3.951731 3.530182 4.222438 6 7 8 9 10 6 C 0.000000 7 H 1.067249 0.000000 8 H 1.072574 1.826409 0.000000 9 C 3.357969 3.340742 4.248898 0.000000 10 H 4.245237 4.102685 5.205725 1.072459 0.000000 11 H 3.336969 3.646251 4.111140 1.066483 1.824003 12 C 2.851519 2.551150 3.651786 1.384909 2.146140 13 H 3.528244 2.921524 4.337187 2.114031 2.443636 14 C 2.205884 2.119975 2.666046 2.443596 3.408734 15 H 2.094224 2.505460 2.317345 2.721816 3.786893 16 H 2.602457 2.267833 2.808603 3.410772 4.287211 11 12 13 14 15 11 H 0.000000 12 C 2.146878 0.000000 13 H 3.073921 1.075797 0.000000 14 C 2.730781 1.381952 2.112967 0.000000 15 H 2.576237 2.139259 3.069405 1.066562 0.000000 16 H 3.796305 2.145839 2.446743 1.072501 1.826444 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 -0.698527 1.412385 0.286057 2 1 0 -0.753774 2.384966 -0.160232 3 1 0 -0.108896 1.306739 1.168726 4 6 0 -1.417038 0.347095 -0.227540 5 1 0 -2.025296 0.519073 -1.098006 6 6 0 -1.368998 -0.934415 0.288575 7 1 0 -0.806049 -1.159038 1.167013 8 1 0 -1.940037 -1.732116 -0.145017 9 6 0 1.360751 0.940516 -0.267354 10 1 0 1.934677 1.729340 0.178217 11 1 0 0.780722 1.189281 -1.127045 12 6 0 1.422042 -0.354251 0.220286 13 1 0 2.047856 -0.540899 1.075190 14 6 0 0.702164 -1.412416 -0.301110 15 1 0 0.092393 -1.292961 -1.167981 16 1 0 0.776041 -2.397865 0.115650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6396788 3.7033336 2.3016092 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 229.0929152875 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= 9.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Allyl Fragments\Exercises (b)-(d) v2\TSOptimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999735 0.002677 0.003865 -0.022553 Ang= 2.64 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=4724389. 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) = -231.561616756 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0013 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 -0.007415249 -0.010686813 -0.009437929 2 1 0.000497362 -0.000017088 0.005704942 3 1 0.002448409 0.003696028 0.031275592 4 6 0.001091562 -0.003349524 0.029206956 5 1 0.000025977 0.000275636 -0.002415652 6 6 0.013411229 -0.011435332 -0.011864279 7 1 -0.001974865 0.002732142 0.028535067 8 1 0.000157119 -0.000098380 0.000430706 9 6 -0.013384200 0.011559116 0.011741165 10 1 -0.000019532 -0.000040323 -0.000199018 11 1 0.001920861 -0.002326413 -0.032793167 12 6 -0.001595799 0.003904933 -0.027694801 13 1 0.000019023 -0.000312875 0.002398203 14 6 0.006357417 0.009475020 0.010162824 15 1 -0.001955465 -0.003341377 -0.030977571 16 1 0.000416151 -0.000034748 -0.004073037 ------------------------------------------------------------------- Cartesian Forces: Max 0.032793167 RMS 0.012065877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017977643 RMS 0.004837694 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.05679 0.00222 0.00720 0.01136 0.01318 Eigenvalues --- 0.01562 0.01712 0.01726 0.01818 0.02175 Eigenvalues --- 0.02475 0.02596 0.02874 0.02973 0.03434 Eigenvalues --- 0.04691 0.05151 0.05961 0.06467 0.07562 Eigenvalues --- 0.08605 0.09008 0.10131 0.10974 0.15057 Eigenvalues --- 0.15229 0.15319 0.18157 0.31463 0.32096 Eigenvalues --- 0.32795 0.34911 0.37063 0.38620 0.39107 Eigenvalues --- 0.40156 0.40220 0.40308 0.40398 0.43504 Eigenvalues --- 0.48490 0.54141 Eigenvectors required to have negative eigenvalues: A14 A34 A16 A29 A18 1 -0.22252 0.21768 0.21747 -0.21718 0.19408 A4 A23 A6 A24 D21 1 0.19395 -0.19232 -0.19139 -0.18596 0.16937 RFO step: Lambda0=3.580748834D-07 Lambda=-3.75370283D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.415 Iteration 1 RMS(Cart)= 0.02699768 RMS(Int)= 0.00075131 Iteration 2 RMS(Cart)= 0.00066522 RMS(Int)= 0.00031388 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00031388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02487 -0.00167 0.00000 -0.00061 -0.00098 2.02389 R2 2.01584 -0.00777 0.00000 -0.00730 -0.00708 2.00876 R3 2.61499 -0.00905 0.00000 -0.00456 -0.00461 2.61037 R4 3.88880 0.01321 0.00000 0.08584 0.08616 3.97496 R5 4.10513 0.00744 0.00000 0.05653 0.05651 4.16164 R6 3.94419 0.01766 0.00000 0.11151 0.11147 4.05566 R7 2.03290 0.00034 0.00000 0.00024 0.00024 2.03314 R8 2.61230 -0.00706 0.00000 -0.00622 -0.00631 2.60599 R9 2.01681 -0.00616 0.00000 -0.00717 -0.00724 2.00957 R10 2.02687 -0.00019 0.00000 -0.00001 -0.00001 2.02686 R11 3.95751 0.01798 0.00000 0.11055 0.11054 4.06805 R12 4.00617 0.01677 0.00000 0.10401 0.10393 4.11010 R13 2.02665 0.00000 0.00000 0.00028 0.00028 2.02693 R14 2.01536 -0.00620 0.00000 -0.00824 -0.00839 2.00697 R15 2.61710 -0.00593 0.00000 -0.00388 -0.00379 2.61331 R16 2.03296 0.00031 0.00000 0.00027 0.00027 2.03324 R17 2.61151 -0.00916 0.00000 -0.00634 -0.00629 2.60522 R18 2.01551 -0.00805 0.00000 -0.00748 -0.00743 2.00808 R19 2.02673 -0.00026 0.00000 -0.00002 -0.00002 2.02671 A1 2.05220 0.00040 0.00000 0.00092 0.00067 2.05287 A2 2.11460 -0.00110 0.00000 -0.00353 -0.00428 2.11033 A3 2.11515 0.00051 0.00000 -0.00021 -0.00086 2.11429 A4 1.73162 0.00643 0.00000 0.07574 0.07579 1.80741 A5 1.60572 -0.00121 0.00000 -0.01272 -0.01266 1.59305 A6 1.40733 -0.00589 0.00000 -0.07441 -0.07419 1.33314 A7 2.06103 0.00121 0.00000 0.00316 0.00313 2.06416 A8 2.16163 -0.00248 0.00000 -0.00672 -0.00720 2.15443 A9 2.06004 0.00114 0.00000 0.00254 0.00252 2.06256 A10 2.11852 0.00181 0.00000 0.00167 0.00032 2.11884 A11 2.11768 -0.00109 0.00000 -0.00097 -0.00131 2.11638 A12 1.49401 0.00324 0.00000 0.00703 0.00696 1.50097 A13 2.04545 -0.00105 0.00000 -0.00405 -0.00420 2.04125 A14 1.73995 0.00435 0.00000 0.06740 0.06736 1.80731 A15 1.53381 -0.00222 0.00000 -0.01759 -0.01751 1.51630 A16 1.40039 -0.00485 0.00000 -0.06688 -0.06694 1.33345 A17 1.53268 -0.00232 0.00000 -0.02018 -0.01981 1.51287 A18 1.70192 0.00334 0.00000 0.06091 0.06063 1.76255 A19 1.52372 0.00286 0.00000 0.00803 0.00775 1.53147 A20 2.04249 -0.00156 0.00000 -0.00609 -0.00626 2.03622 A21 2.11493 -0.00144 0.00000 -0.00259 -0.00288 2.11205 A22 2.12466 0.00280 0.00000 0.00621 0.00529 2.12996 A23 1.43306 -0.00407 0.00000 -0.06292 -0.06297 1.37010 A24 1.72522 -0.00397 0.00000 -0.06182 -0.06174 1.66347 A25 2.05755 0.00060 0.00000 0.00081 0.00071 2.05826 A26 2.16514 -0.00152 0.00000 -0.00427 -0.00449 2.16065 A27 2.06009 0.00081 0.00000 0.00261 0.00250 2.06258 A28 1.58859 -0.00217 0.00000 -0.01702 -0.01706 1.57153 A29 1.71402 0.00547 0.00000 0.06992 0.07000 1.78403 A30 1.46029 0.00198 0.00000 0.00461 0.00458 1.46487 A31 2.11613 0.00059 0.00000 0.00115 0.00070 2.11684 A32 2.11889 -0.00040 0.00000 -0.00066 -0.00104 2.11785 A33 2.04668 -0.00050 0.00000 -0.00379 -0.00479 2.04189 A34 1.42310 -0.00503 0.00000 -0.07035 -0.07034 1.35276 D1 -1.55290 -0.00176 0.00000 -0.03001 -0.03004 -1.58294 D2 1.64128 0.00223 0.00000 0.03063 0.03086 1.67213 D3 -0.06953 -0.00052 0.00000 -0.00215 -0.00243 -0.07196 D4 0.01348 0.00017 0.00000 0.01959 0.01968 0.03316 D5 3.12074 -0.00433 0.00000 -0.01602 -0.01587 3.10488 D6 3.10061 -0.00392 0.00000 -0.04308 -0.04306 3.05755 D7 -0.07531 -0.00842 0.00000 -0.07870 -0.07861 -0.15392 D8 -1.40179 0.00300 0.00000 0.03833 0.03845 -1.36334 D9 1.70548 -0.00150 0.00000 0.00271 0.00290 1.70838 D10 0.13585 0.00200 0.00000 0.00816 0.00876 0.14461 D11 -1.99429 0.00083 0.00000 0.00028 0.00069 -1.99360 D12 2.17550 0.00001 0.00000 -0.00014 -0.00014 2.17536 D13 0.13387 0.00180 0.00000 0.00711 0.00763 0.14149 D14 -1.98954 -0.00147 0.00000 -0.00175 -0.00209 -1.99163 D15 0.06638 0.00737 0.00000 0.07139 0.07141 0.13779 D16 -3.13626 0.00075 0.00000 0.00440 0.00434 -3.13192 D17 -1.65585 0.00029 0.00000 -0.01185 -0.01181 -1.66765 D18 -3.10953 0.00286 0.00000 0.03580 0.03590 -3.07362 D19 -0.02899 -0.00375 0.00000 -0.03118 -0.03116 -0.06015 D20 1.45143 -0.00421 0.00000 -0.04743 -0.04731 1.40412 D21 -1.52952 -0.00677 0.00000 -0.05076 -0.05087 -1.58038 D22 1.67070 -0.00042 0.00000 0.01347 0.01335 1.68405 D23 0.05431 0.00004 0.00000 -0.00087 -0.00080 0.05350 D24 2.00609 0.00142 0.00000 0.00231 0.00283 2.00892 D25 -0.10771 -0.00096 0.00000 -0.00136 -0.00148 -0.10918 D26 -2.15385 0.00028 0.00000 0.00268 0.00283 -2.15102 D27 2.01919 -0.00019 0.00000 0.00429 0.00401 2.02320 D28 -0.10635 -0.00100 0.00000 -0.00151 -0.00162 -0.10797 D29 -2.14357 -0.00043 0.00000 0.00544 0.00478 -2.13879 D30 -0.06897 -0.00040 0.00000 -0.00163 -0.00177 -0.07074 D31 0.34981 -0.00248 0.00000 -0.01324 -0.01271 0.33709 D32 -1.66390 0.00074 0.00000 -0.00918 -0.00916 -1.67306 D33 -1.24512 -0.00134 0.00000 -0.02080 -0.02010 -1.26522 D34 1.52757 0.00549 0.00000 0.04669 0.04679 1.57436 D35 1.94635 0.00341 0.00000 0.03508 0.03585 1.98220 D36 -1.47470 0.00374 0.00000 0.04397 0.04378 -1.43092 D37 1.63550 -0.00039 0.00000 0.01147 0.01142 1.64691 D38 0.02293 0.00290 0.00000 0.02545 0.02556 0.04849 D39 3.13313 -0.00123 0.00000 -0.00705 -0.00680 3.12633 D40 3.11259 -0.00204 0.00000 -0.03281 -0.03287 3.07972 D41 -0.06039 -0.00617 0.00000 -0.06531 -0.06523 -0.12562 D42 -1.68045 0.00284 0.00000 0.00126 0.00106 -1.67939 D43 0.06908 0.00801 0.00000 0.07313 0.07302 0.14210 D44 -3.13261 0.00183 0.00000 0.00624 0.00608 -3.12653 D45 1.42971 -0.00129 0.00000 -0.03132 -0.03141 1.39830 D46 -3.10395 0.00387 0.00000 0.04055 0.04055 -3.06340 D47 -0.02245 -0.00231 0.00000 -0.02634 -0.02639 -0.04884 D48 0.05392 0.00009 0.00000 -0.00099 -0.00090 0.05302 D49 -1.62562 -0.00087 0.00000 -0.02478 -0.02501 -1.65063 D50 1.57367 0.00506 0.00000 0.03935 0.03902 1.61269 Item Value Threshold Converged? Maximum Force 0.017978 0.000450 NO RMS Force 0.004838 0.000300 NO Maximum Displacement 0.124098 0.001800 NO RMS Displacement 0.027235 0.001200 NO Predicted change in Energy=-1.491715D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.198643 0.776158 1.603362 2 1 0 2.116626 1.327406 1.581844 3 1 0 1.259286 -0.277309 1.731734 4 6 0 -0.019946 1.426673 1.602288 5 1 0 -0.023890 2.501179 1.547862 6 6 0 -1.232199 0.769455 1.586936 7 1 0 -1.291537 -0.286306 1.699658 8 1 0 -2.158410 1.310243 1.577762 9 6 0 1.304658 -0.024505 -0.399007 10 1 0 2.221204 -0.581433 -0.383025 11 1 0 1.389759 1.031334 -0.475798 12 6 0 0.081121 -0.667253 -0.446550 13 1 0 0.075574 -1.742877 -0.420939 14 6 0 -1.130701 -0.009942 -0.451679 15 1 0 -1.184786 1.046997 -0.547289 16 1 0 -2.057616 -0.548914 -0.475574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070995 0.000000 3 H 1.062990 1.825543 0.000000 4 C 1.381350 2.138975 2.134653 0.000000 5 H 2.115033 2.441456 3.065998 1.075891 0.000000 6 C 2.430906 3.394991 2.706322 1.379031 2.111967 7 H 2.709077 3.772734 2.551041 2.135585 3.065949 8 H 3.399368 4.275072 3.771561 2.141771 2.444462 9 C 2.159116 2.531941 2.146165 2.804581 3.454623 10 H 2.614272 2.741407 2.343072 3.605095 4.274491 11 H 2.103461 2.202245 2.569585 2.542047 2.872986 12 C 2.744891 3.498046 2.507000 2.931293 3.745353 13 H 3.421201 4.195673 2.860606 3.761465 4.679538 14 C 3.204215 4.058183 3.248202 2.741610 3.395427 15 H 3.221706 3.938421 3.594610 2.474204 2.802139 16 H 4.084240 5.017753 3.993472 3.517464 4.187291 6 7 8 9 10 6 C 0.000000 7 H 1.063419 0.000000 8 H 1.072568 1.820795 0.000000 9 C 3.318130 3.348606 4.204998 0.000000 10 H 4.199004 4.094388 5.157920 1.072604 0.000000 11 H 3.346359 3.695691 4.109063 1.062043 1.816845 12 C 2.814961 2.575950 3.608854 1.382906 2.142745 13 H 3.471836 2.913335 4.278671 2.112802 2.440106 14 C 2.184884 2.174970 2.630153 2.435973 3.400968 15 H 2.152718 2.614931 2.352251 2.714303 3.778827 16 H 2.583285 2.321093 2.771789 3.403786 4.279945 11 12 13 14 15 11 H 0.000000 12 C 2.144431 0.000000 13 H 3.070234 1.075943 0.000000 14 C 2.727189 1.378622 2.111659 0.000000 15 H 2.575585 2.133383 3.063963 1.062632 0.000000 16 H 3.792305 2.142206 2.445205 1.072489 1.820414 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 -0.732804 1.393043 0.281190 2 1 0 -0.804829 2.357338 -0.179221 3 1 0 -0.210226 1.325508 1.204391 4 6 0 -1.411024 0.306870 -0.236861 5 1 0 -1.989120 0.447390 -1.133298 6 6 0 -1.322637 -0.965209 0.288239 7 1 0 -0.816493 -1.152444 1.204547 8 1 0 -1.858350 -1.785770 -0.147758 9 6 0 1.313218 0.972725 -0.265538 10 1 0 1.850527 1.782977 0.187530 11 1 0 0.785500 1.192226 -1.160674 12 6 0 1.415494 -0.314735 0.228845 13 1 0 2.014287 -0.470468 1.109099 14 6 0 0.738200 -1.394197 -0.297113 15 1 0 0.189764 -1.313147 -1.203665 16 1 0 0.836254 -2.374600 0.126477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6314407 3.7692395 2.3364281 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 229.8081772386 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= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Allyl Fragments\Exercises (b)-(d) v2\TSOptimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 0.002429 0.004055 -0.014395 Ang= 1.74 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=4724393. 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) = -231.576390837 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0011 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 -0.005072840 -0.009688981 -0.012243579 2 1 0.001239113 -0.000064106 0.006172236 3 1 0.002562737 0.000883592 0.027539516 4 6 0.000360595 -0.000556768 0.026595868 5 1 0.000094870 0.000060303 -0.002602681 6 6 0.009570910 -0.009549719 -0.013188884 7 1 -0.001900651 -0.000052082 0.025223089 8 1 -0.000025254 -0.000074975 0.000901471 9 6 -0.009978411 0.009477753 0.014830019 10 1 0.000064542 -0.000098414 -0.000911359 11 1 0.001483073 0.000759877 -0.030370513 12 6 -0.000563753 0.001143754 -0.025781529 13 1 -0.000045947 -0.000116888 0.002510423 14 6 0.003582681 0.008234048 0.012061831 15 1 -0.001626345 -0.000163201 -0.027001955 16 1 0.000254680 -0.000194193 -0.003733953 ------------------------------------------------------------------- Cartesian Forces: Max 0.030370513 RMS 0.010960885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014635873 RMS 0.003953898 Search for a saddle point. Step number 3 out of a maximum of 100 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 --- -0.05673 0.00463 0.00723 0.01154 0.01315 Eigenvalues --- 0.01560 0.01711 0.01726 0.01816 0.02173 Eigenvalues --- 0.02476 0.02607 0.02878 0.03007 0.03432 Eigenvalues --- 0.04673 0.05118 0.05918 0.06398 0.07512 Eigenvalues --- 0.08573 0.08954 0.10057 0.10907 0.15028 Eigenvalues --- 0.15202 0.15285 0.18084 0.31278 0.32053 Eigenvalues --- 0.32654 0.34890 0.37025 0.38617 0.39107 Eigenvalues --- 0.40155 0.40253 0.40309 0.40545 0.43491 Eigenvalues --- 0.48486 0.54185 Eigenvectors required to have negative eigenvalues: A14 A16 A34 A29 A4 1 0.21979 -0.21529 -0.21470 0.21455 -0.19392 A18 A23 A6 A24 D21 1 -0.19303 0.19237 0.19043 0.18515 -0.17078 RFO step: Lambda0=1.031255880D-06 Lambda=-3.23797117D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.02726611 RMS(Int)= 0.00080675 Iteration 2 RMS(Cart)= 0.00069937 RMS(Int)= 0.00033780 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00033780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02389 -0.00080 0.00000 0.00012 -0.00024 2.02364 R2 2.00876 -0.00397 0.00000 -0.00198 -0.00179 2.00697 R3 2.61037 -0.00500 0.00000 -0.00203 -0.00207 2.60831 R4 3.97496 0.01096 0.00000 0.08444 0.08476 4.05973 R5 4.16164 0.00663 0.00000 0.06302 0.06306 4.22470 R6 4.05566 0.01440 0.00000 0.10535 0.10524 4.16090 R7 2.03314 0.00019 0.00000 0.00002 0.00002 2.03316 R8 2.60599 -0.00388 0.00000 -0.00200 -0.00206 2.60393 R9 2.00957 -0.00283 0.00000 -0.00206 -0.00212 2.00745 R10 2.02686 -0.00002 0.00000 0.00025 0.00025 2.02711 R11 4.06805 0.01464 0.00000 0.10405 0.10400 4.17205 R12 4.11010 0.01375 0.00000 0.09769 0.09766 4.20776 R13 2.02693 0.00009 0.00000 0.00041 0.00041 2.02734 R14 2.00697 -0.00278 0.00000 -0.00259 -0.00273 2.00424 R15 2.61331 -0.00326 0.00000 -0.00226 -0.00220 2.61111 R16 2.03324 0.00018 0.00000 0.00001 0.00001 2.03325 R17 2.60522 -0.00521 0.00000 -0.00196 -0.00193 2.60329 R18 2.00808 -0.00402 0.00000 -0.00207 -0.00202 2.00607 R19 2.02671 -0.00004 0.00000 0.00033 0.00033 2.02704 A1 2.05287 0.00010 0.00000 -0.00173 -0.00211 2.05076 A2 2.11033 -0.00081 0.00000 -0.00325 -0.00410 2.10623 A3 2.11429 0.00026 0.00000 -0.00187 -0.00274 2.11155 A4 1.80741 0.00632 0.00000 0.07707 0.07715 1.88456 A5 1.59305 -0.00103 0.00000 -0.01140 -0.01135 1.58171 A6 1.33314 -0.00582 0.00000 -0.07500 -0.07486 1.25827 A7 2.06416 0.00082 0.00000 0.00282 0.00274 2.06691 A8 2.15443 -0.00187 0.00000 -0.00728 -0.00780 2.14662 A9 2.06256 0.00081 0.00000 0.00214 0.00208 2.06464 A10 2.11884 0.00092 0.00000 -0.00126 -0.00273 2.11611 A11 2.11638 -0.00075 0.00000 -0.00167 -0.00211 2.11427 A12 1.50097 0.00222 0.00000 0.00530 0.00522 1.50619 A13 2.04125 -0.00082 0.00000 -0.00478 -0.00510 2.03614 A14 1.80731 0.00464 0.00000 0.07185 0.07186 1.87917 A15 1.51630 -0.00175 0.00000 -0.01481 -0.01475 1.50155 A16 1.33345 -0.00495 0.00000 -0.07134 -0.07144 1.26201 A17 1.51287 -0.00186 0.00000 -0.01644 -0.01611 1.49676 A18 1.76255 0.00375 0.00000 0.06351 0.06333 1.82589 A19 1.53147 0.00211 0.00000 0.00769 0.00746 1.53893 A20 2.03622 -0.00119 0.00000 -0.00551 -0.00580 2.03042 A21 2.11205 -0.00103 0.00000 -0.00194 -0.00230 2.10975 A22 2.12996 0.00177 0.00000 0.00156 0.00046 2.13041 A23 1.37010 -0.00441 0.00000 -0.06615 -0.06623 1.30387 A24 1.66347 -0.00434 0.00000 -0.06593 -0.06578 1.59770 A25 2.05826 0.00042 0.00000 0.00161 0.00151 2.05977 A26 2.16065 -0.00117 0.00000 -0.00586 -0.00620 2.15444 A27 2.06258 0.00055 0.00000 0.00232 0.00221 2.06480 A28 1.57153 -0.00168 0.00000 -0.01470 -0.01473 1.55680 A29 1.78403 0.00547 0.00000 0.07440 0.07447 1.85850 A30 1.46487 0.00138 0.00000 0.00413 0.00408 1.46894 A31 2.11684 0.00034 0.00000 -0.00073 -0.00142 2.11541 A32 2.11785 -0.00040 0.00000 -0.00206 -0.00254 2.11531 A33 2.04189 -0.00056 0.00000 -0.00496 -0.00606 2.03582 A34 1.35276 -0.00518 0.00000 -0.07464 -0.07463 1.27813 D1 -1.58294 -0.00210 0.00000 -0.03433 -0.03428 -1.61721 D2 1.67213 0.00248 0.00000 0.03389 0.03409 1.70622 D3 -0.07196 -0.00050 0.00000 -0.00208 -0.00236 -0.07432 D4 0.03316 0.00088 0.00000 0.02657 0.02663 0.05979 D5 3.10488 -0.00317 0.00000 -0.01303 -0.01291 3.09197 D6 3.05755 -0.00380 0.00000 -0.04379 -0.04377 3.01377 D7 -0.15392 -0.00784 0.00000 -0.08339 -0.08331 -0.23724 D8 -1.36334 0.00310 0.00000 0.03998 0.04005 -1.32329 D9 1.70838 -0.00095 0.00000 0.00038 0.00051 1.70889 D10 0.14461 0.00165 0.00000 0.00748 0.00806 0.15267 D11 -1.99360 0.00055 0.00000 -0.00103 -0.00066 -1.99425 D12 2.17536 0.00002 0.00000 -0.00024 -0.00016 2.17519 D13 0.14149 0.00146 0.00000 0.00642 0.00690 0.14839 D14 -1.99163 -0.00106 0.00000 -0.00156 -0.00190 -1.99353 D15 0.13779 0.00692 0.00000 0.07782 0.07775 0.21554 D16 -3.13192 0.00064 0.00000 0.00427 0.00422 -3.12770 D17 -1.66765 0.00005 0.00000 -0.00967 -0.00963 -1.67729 D18 -3.07362 0.00287 0.00000 0.03828 0.03828 -3.03534 D19 -0.06015 -0.00341 0.00000 -0.03527 -0.03525 -0.09539 D20 1.40412 -0.00399 0.00000 -0.04921 -0.04910 1.35502 D21 -1.58038 -0.00580 0.00000 -0.05253 -0.05254 -1.63293 D22 1.68405 0.00023 0.00000 0.01778 0.01764 1.70169 D23 0.05350 0.00004 0.00000 -0.00147 -0.00138 0.05212 D24 2.00892 0.00111 0.00000 0.00500 0.00553 2.01445 D25 -0.10918 -0.00067 0.00000 0.00036 0.00024 -0.10894 D26 -2.15102 0.00031 0.00000 0.00446 0.00453 -2.14649 D27 2.02320 -0.00004 0.00000 0.00587 0.00567 2.02887 D28 -0.10797 -0.00070 0.00000 0.00021 0.00010 -0.10786 D29 -2.13879 -0.00033 0.00000 0.00535 0.00468 -2.13410 D30 -0.07074 -0.00036 0.00000 -0.00129 -0.00143 -0.07217 D31 0.33709 -0.00182 0.00000 -0.01082 -0.01028 0.32681 D32 -1.67306 0.00011 0.00000 -0.01371 -0.01371 -1.68676 D33 -1.26522 -0.00135 0.00000 -0.02324 -0.02256 -1.28778 D34 1.57436 0.00502 0.00000 0.04912 0.04909 1.62345 D35 1.98220 0.00356 0.00000 0.03959 0.04023 2.02243 D36 -1.43092 0.00358 0.00000 0.04459 0.04441 -1.38652 D37 1.64691 -0.00009 0.00000 0.00831 0.00824 1.65515 D38 0.04849 0.00278 0.00000 0.03020 0.03030 0.07879 D39 3.12633 -0.00089 0.00000 -0.00608 -0.00586 3.12046 D40 3.07972 -0.00234 0.00000 -0.03553 -0.03550 3.04422 D41 -0.12562 -0.00601 0.00000 -0.07180 -0.07167 -0.19729 D42 -1.67939 0.00190 0.00000 0.00047 0.00035 -1.67904 D43 0.14210 0.00735 0.00000 0.07896 0.07887 0.22096 D44 -3.12653 0.00128 0.00000 0.00449 0.00439 -3.12214 D45 1.39830 -0.00178 0.00000 -0.03591 -0.03594 1.36236 D46 -3.06340 0.00367 0.00000 0.04258 0.04258 -3.02082 D47 -0.04884 -0.00240 0.00000 -0.03189 -0.03190 -0.08074 D48 0.05302 0.00008 0.00000 -0.00155 -0.00145 0.05156 D49 -1.65063 -0.00150 0.00000 -0.03135 -0.03150 -1.68213 D50 1.61269 0.00430 0.00000 0.03983 0.03951 1.65220 Item Value Threshold Converged? Maximum Force 0.014636 0.000450 NO RMS Force 0.003954 0.000300 NO Maximum Displacement 0.120321 0.001800 NO RMS Displacement 0.027508 0.001200 NO Predicted change in Energy=-1.329431D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201966 0.755907 1.600579 2 1 0 2.118595 1.308960 1.574541 3 1 0 1.263407 -0.286304 1.795405 4 6 0 -0.014374 1.408308 1.600858 5 1 0 -0.020203 2.480988 1.517853 6 6 0 -1.221753 0.744717 1.576199 7 1 0 -1.279016 -0.301696 1.750016 8 1 0 -2.149998 1.282220 1.564411 9 6 0 1.294742 -0.002726 -0.387888 10 1 0 2.211745 -0.559155 -0.366972 11 1 0 1.383570 1.045815 -0.520324 12 6 0 0.074524 -0.648498 -0.444878 13 1 0 0.068550 -1.723175 -0.392868 14 6 0 -1.134426 0.011955 -0.449684 15 1 0 -1.187850 1.060191 -0.608636 16 1 0 -2.061692 -0.526601 -0.477026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070866 0.000000 3 H 1.062043 1.823457 0.000000 4 C 1.380257 2.135443 2.131263 0.000000 5 H 2.115761 2.439532 3.063102 1.075902 0.000000 6 C 2.423867 3.387668 2.699458 1.377942 2.112288 7 H 2.701135 3.764142 2.542875 2.132061 3.062979 8 H 3.393225 4.268688 3.763636 2.139653 2.444430 9 C 2.130289 2.500076 2.201855 2.767655 3.395550 10 H 2.572995 2.695924 2.376903 3.563548 4.216234 11 H 2.148314 2.235613 2.674244 2.566138 2.860850 12 C 2.725321 3.476769 2.561933 2.902308 3.695263 13 H 3.377026 4.155385 2.877641 3.713220 4.618843 14 C 3.196212 4.044979 3.298332 2.721956 3.347958 15 H 3.268706 3.969978 3.687970 2.525885 2.811409 16 H 4.075872 5.005298 4.034597 3.500427 4.146422 6 7 8 9 10 6 C 0.000000 7 H 1.062296 0.000000 8 H 1.072701 1.817099 0.000000 9 C 3.278575 3.359203 4.162786 0.000000 10 H 4.155106 4.090641 5.113287 1.072821 0.000000 11 H 3.357644 3.749613 4.109514 1.060598 1.812545 12 C 2.775992 2.601903 3.565587 1.381740 2.140507 13 H 3.410659 2.903185 4.217261 2.112704 2.439036 14 C 2.156101 2.226648 2.588733 2.429999 3.395567 15 H 2.207753 2.725121 2.386871 2.709573 3.773319 16 H 2.556850 2.371261 2.728937 3.398241 4.274978 11 12 13 14 15 11 H 0.000000 12 C 2.142427 0.000000 13 H 3.068033 1.075950 0.000000 14 C 2.722896 1.377600 2.112121 0.000000 15 H 2.572977 2.130733 3.061408 1.061564 0.000000 16 H 3.787374 2.139932 2.444750 1.072666 1.816268 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 -0.756879 1.376442 0.275495 2 1 0 -0.843177 2.333892 -0.196305 3 1 0 -0.306204 1.342155 1.236563 4 6 0 -1.401512 0.273350 -0.246756 5 1 0 -1.945497 0.386617 -1.168069 6 6 0 -1.277947 -0.990724 0.287634 7 1 0 -0.835023 -1.145122 1.240762 8 1 0 -1.782865 -1.829827 -0.150146 9 6 0 1.269387 0.998582 -0.262649 10 1 0 1.775274 1.826071 0.195918 11 1 0 0.799599 1.191761 -1.193697 12 6 0 1.405558 -0.281833 0.238549 13 1 0 1.972564 -0.412664 1.143567 14 6 0 0.762053 -1.377670 -0.293263 15 1 0 0.281353 -1.328086 -1.238455 16 1 0 0.880010 -2.353681 0.135806 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6200897 3.8450668 2.3744091 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 230.5341923258 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= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Allyl Fragments\Exercises (b)-(d) v2\TSOptimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.002221 0.004321 -0.011932 Ang= 1.48 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=4724477. 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) = -231.589484228 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0011 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 -0.003728125 -0.008845522 -0.013415823 2 1 0.001665794 -0.000017442 0.006403813 3 1 0.002523000 -0.000209333 0.023339446 4 6 -0.000119014 0.001400756 0.024197447 5 1 0.000137269 -0.000107257 -0.002701877 6 6 0.006890554 -0.008140033 -0.013803789 7 1 -0.001774832 -0.001206991 0.021537980 8 1 -0.000129220 0.000004850 0.001343799 9 6 -0.007501049 0.008143981 0.016374620 10 1 0.000097977 -0.000196756 -0.001506017 11 1 0.001142209 0.001869593 -0.027257574 12 6 0.000095500 -0.000891184 -0.023980193 13 1 -0.000099491 0.000037603 0.002564290 14 6 0.001910627 0.007336139 0.013171278 15 1 -0.001280445 0.001164097 -0.022832412 16 1 0.000169246 -0.000342502 -0.003434989 ------------------------------------------------------------------- Cartesian Forces: Max 0.027257574 RMS 0.009923596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011590542 RMS 0.003273512 Search for a saddle point. Step number 4 out of a maximum of 100 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 --- -0.05661 0.00672 0.00780 0.01207 0.01309 Eigenvalues --- 0.01556 0.01709 0.01726 0.01811 0.02169 Eigenvalues --- 0.02479 0.02619 0.02877 0.03092 0.03427 Eigenvalues --- 0.04640 0.05062 0.05851 0.06349 0.07437 Eigenvalues --- 0.08514 0.08855 0.09921 0.10785 0.14972 Eigenvalues --- 0.15150 0.15221 0.17961 0.30939 0.31976 Eigenvalues --- 0.32413 0.34857 0.36960 0.38611 0.39105 Eigenvalues --- 0.40155 0.40258 0.40308 0.40683 0.43467 Eigenvalues --- 0.48479 0.54226 Eigenvectors required to have negative eigenvalues: A14 A16 A29 A34 A4 1 0.21747 -0.21345 0.21228 -0.21223 -0.19369 A23 A18 A6 A24 D21 1 0.19215 -0.19191 0.18947 0.18398 -0.17235 RFO step: Lambda0=2.299683209D-06 Lambda=-2.65333363D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.469 Iteration 1 RMS(Cart)= 0.02669950 RMS(Int)= 0.00087508 Iteration 2 RMS(Cart)= 0.00071792 RMS(Int)= 0.00039101 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00039101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02364 -0.00024 0.00000 0.00072 0.00037 2.02401 R2 2.00697 -0.00160 0.00000 0.00165 0.00181 2.00878 R3 2.60831 -0.00242 0.00000 0.00004 0.00004 2.60835 R4 4.05973 0.00897 0.00000 0.08638 0.08669 4.14642 R5 4.22470 0.00600 0.00000 0.07596 0.07604 4.30074 R6 4.16090 0.01145 0.00000 0.10036 0.10020 4.26110 R7 2.03316 0.00010 0.00000 -0.00018 -0.00018 2.03298 R8 2.60393 -0.00186 0.00000 0.00100 0.00097 2.60490 R9 2.00745 -0.00076 0.00000 0.00173 0.00168 2.00913 R10 2.02711 0.00010 0.00000 0.00059 0.00059 2.02770 R11 4.17205 0.01159 0.00000 0.09849 0.09842 4.27046 R12 4.20776 0.01096 0.00000 0.09252 0.09252 4.30027 R13 2.02734 0.00016 0.00000 0.00061 0.00061 2.02795 R14 2.00424 -0.00072 0.00000 0.00142 0.00131 2.00555 R15 2.61111 -0.00151 0.00000 -0.00074 -0.00071 2.61040 R16 2.03325 0.00009 0.00000 -0.00024 -0.00024 2.03301 R17 2.60329 -0.00266 0.00000 0.00105 0.00106 2.60434 R18 2.00607 -0.00149 0.00000 0.00184 0.00188 2.00794 R19 2.02704 0.00011 0.00000 0.00070 0.00070 2.02775 A1 2.05076 -0.00020 0.00000 -0.00504 -0.00560 2.04517 A2 2.10623 -0.00065 0.00000 -0.00369 -0.00468 2.10155 A3 2.11155 0.00009 0.00000 -0.00373 -0.00488 2.10667 A4 1.88456 0.00564 0.00000 0.07598 0.07606 1.96062 A5 1.58171 -0.00072 0.00000 -0.00822 -0.00813 1.57357 A6 1.25827 -0.00520 0.00000 -0.07352 -0.07348 1.18479 A7 2.06691 0.00056 0.00000 0.00256 0.00241 2.06931 A8 2.14662 -0.00151 0.00000 -0.00877 -0.00940 2.13723 A9 2.06464 0.00060 0.00000 0.00193 0.00179 2.06642 A10 2.11611 0.00032 0.00000 -0.00450 -0.00614 2.10997 A11 2.11427 -0.00060 0.00000 -0.00302 -0.00359 2.11068 A12 1.50619 0.00158 0.00000 0.00616 0.00609 1.51228 A13 2.03614 -0.00068 0.00000 -0.00605 -0.00663 2.02951 A14 1.87917 0.00437 0.00000 0.07303 0.07310 1.95227 A15 1.50155 -0.00120 0.00000 -0.00978 -0.00975 1.49181 A16 1.26201 -0.00457 0.00000 -0.07260 -0.07275 1.18927 A17 1.49676 -0.00132 0.00000 -0.01125 -0.01097 1.48579 A18 1.82589 0.00363 0.00000 0.06515 0.06509 1.89098 A19 1.53893 0.00161 0.00000 0.00913 0.00896 1.54789 A20 2.03042 -0.00092 0.00000 -0.00570 -0.00620 2.02422 A21 2.10975 -0.00079 0.00000 -0.00222 -0.00272 2.10704 A22 2.13041 0.00100 0.00000 -0.00289 -0.00424 2.12617 A23 1.30387 -0.00420 0.00000 -0.06799 -0.06808 1.23579 A24 1.59770 -0.00416 0.00000 -0.06888 -0.06862 1.52908 A25 2.05977 0.00035 0.00000 0.00245 0.00230 2.06207 A26 2.15444 -0.00105 0.00000 -0.00855 -0.00908 2.14537 A27 2.06480 0.00041 0.00000 0.00246 0.00232 2.06712 A28 1.55680 -0.00112 0.00000 -0.00968 -0.00967 1.54714 A29 1.85850 0.00496 0.00000 0.07556 0.07565 1.93414 A30 1.46894 0.00102 0.00000 0.00554 0.00546 1.47441 A31 2.11541 0.00010 0.00000 -0.00380 -0.00486 2.11056 A32 2.11531 -0.00046 0.00000 -0.00368 -0.00428 2.11104 A33 2.03582 -0.00059 0.00000 -0.00634 -0.00759 2.02823 A34 1.27813 -0.00478 0.00000 -0.07557 -0.07559 1.20254 D1 -1.61721 -0.00216 0.00000 -0.03879 -0.03863 -1.65584 D2 1.70622 0.00254 0.00000 0.03816 0.03832 1.74454 D3 -0.07432 -0.00046 0.00000 -0.00172 -0.00199 -0.07632 D4 0.05979 0.00141 0.00000 0.03578 0.03580 0.09559 D5 3.09197 -0.00228 0.00000 -0.01059 -0.01050 3.08147 D6 3.01377 -0.00340 0.00000 -0.04375 -0.04373 2.97005 D7 -0.23724 -0.00708 0.00000 -0.09012 -0.09003 -0.32726 D8 -1.32329 0.00289 0.00000 0.04060 0.04059 -1.28269 D9 1.70889 -0.00080 0.00000 -0.00577 -0.00571 1.70318 D10 0.15267 0.00134 0.00000 0.00636 0.00691 0.15958 D11 -1.99425 0.00026 0.00000 -0.00340 -0.00310 -1.99735 D12 2.17519 0.00004 0.00000 -0.00041 -0.00023 2.17497 D13 0.14839 0.00117 0.00000 0.00538 0.00583 0.15422 D14 -1.99353 -0.00081 0.00000 -0.00269 -0.00307 -1.99660 D15 0.21554 0.00634 0.00000 0.08640 0.08622 0.30176 D16 -3.12770 0.00053 0.00000 0.00451 0.00447 -3.12324 D17 -1.67729 0.00018 0.00000 -0.00279 -0.00275 -1.68004 D18 -3.03534 0.00266 0.00000 0.04013 0.04003 -2.99530 D19 -0.09539 -0.00315 0.00000 -0.04176 -0.04172 -0.13711 D20 1.35502 -0.00350 0.00000 -0.04906 -0.04894 1.30608 D21 -1.63293 -0.00487 0.00000 -0.05509 -0.05499 -1.68792 D22 1.70169 0.00069 0.00000 0.02297 0.02279 1.72448 D23 0.05212 0.00003 0.00000 -0.00199 -0.00189 0.05022 D24 2.01445 0.00096 0.00000 0.00801 0.00854 2.02299 D25 -0.10894 -0.00044 0.00000 0.00190 0.00178 -0.10716 D26 -2.14649 0.00030 0.00000 0.00537 0.00531 -2.14118 D27 2.02887 0.00012 0.00000 0.00739 0.00731 2.03619 D28 -0.10786 -0.00046 0.00000 0.00176 0.00165 -0.10622 D29 -2.13410 -0.00028 0.00000 0.00448 0.00379 -2.13032 D30 -0.07217 -0.00031 0.00000 -0.00075 -0.00090 -0.07307 D31 0.32681 -0.00127 0.00000 -0.00862 -0.00810 0.31871 D32 -1.68676 -0.00037 0.00000 -0.01922 -0.01922 -1.70598 D33 -1.28778 -0.00133 0.00000 -0.02709 -0.02642 -1.31420 D34 1.62345 0.00442 0.00000 0.05274 0.05259 1.67604 D35 2.02243 0.00345 0.00000 0.04487 0.04539 2.06782 D36 -1.38652 0.00317 0.00000 0.04465 0.04449 -1.34203 D37 1.65515 -0.00018 0.00000 0.00137 0.00129 1.65644 D38 0.07879 0.00268 0.00000 0.03724 0.03733 0.11612 D39 3.12046 -0.00067 0.00000 -0.00605 -0.00587 3.11460 D40 3.04422 -0.00232 0.00000 -0.03827 -0.03817 3.00606 D41 -0.19729 -0.00567 0.00000 -0.08156 -0.08136 -0.27865 D42 -1.67904 0.00145 0.00000 0.00461 0.00456 -1.67448 D43 0.22096 0.00664 0.00000 0.08725 0.08714 0.30810 D44 -3.12214 0.00089 0.00000 0.00370 0.00365 -3.11849 D45 1.36236 -0.00192 0.00000 -0.03880 -0.03876 1.32360 D46 -3.02082 0.00328 0.00000 0.04384 0.04382 -2.97700 D47 -0.08074 -0.00247 0.00000 -0.03971 -0.03967 -0.12041 D48 0.05156 0.00006 0.00000 -0.00203 -0.00193 0.04964 D49 -1.68213 -0.00189 0.00000 -0.03861 -0.03864 -1.72077 D50 1.65220 0.00359 0.00000 0.04102 0.04071 1.69291 Item Value Threshold Converged? Maximum Force 0.011591 0.000450 NO RMS Force 0.003274 0.000300 NO Maximum Displacement 0.116547 0.001800 NO RMS Displacement 0.026937 0.001200 NO Predicted change in Energy=-1.159299D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204828 0.735458 1.595891 2 1 0 2.120496 1.290507 1.570537 3 1 0 1.267548 -0.293044 1.857079 4 6 0 -0.009738 1.391176 1.601359 5 1 0 -0.017138 2.461138 1.489610 6 6 0 -1.213027 0.719756 1.563590 7 1 0 -1.268263 -0.315258 1.800347 8 1 0 -2.143061 1.254782 1.551948 9 6 0 1.285889 0.018366 -0.376116 10 1 0 2.203817 -0.537114 -0.354040 11 1 0 1.376309 1.058311 -0.567633 12 6 0 0.069022 -0.631777 -0.444827 13 1 0 0.061634 -1.704656 -0.365611 14 6 0 -1.137299 0.034638 -0.444382 15 1 0 -1.188147 1.072051 -0.668475 16 1 0 -2.065084 -0.503427 -0.477693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071061 0.000000 3 H 1.063001 1.821335 0.000000 4 C 1.380277 2.132834 2.129190 0.000000 5 H 2.117184 2.438526 3.061205 1.075808 0.000000 6 C 2.418121 3.382038 2.695394 1.378454 2.113773 7 H 2.694808 3.756992 2.536543 2.129648 3.061086 8 H 3.388213 4.263747 3.757808 2.138250 2.445144 9 C 2.099905 2.470702 2.254877 2.733800 3.338555 10 H 2.533702 2.655398 2.413548 3.527281 4.161875 11 H 2.194191 2.275852 2.777988 2.595468 2.853396 12 C 2.706273 3.459106 2.617246 2.878441 3.649054 13 H 3.332947 4.118080 2.896071 3.668548 4.560909 14 C 3.184245 4.031171 3.344755 2.701231 3.298938 15 H 3.311642 4.001002 3.777876 2.577331 2.821020 16 H 4.065330 4.993248 4.074538 3.483738 4.105242 6 7 8 9 10 6 C 0.000000 7 H 1.063184 0.000000 8 H 1.073010 1.814386 0.000000 9 C 3.240214 3.372239 4.123573 0.000000 10 H 4.114832 4.092181 5.073364 1.073143 0.000000 11 H 3.370666 3.806283 4.113051 1.061292 1.809909 12 C 2.739348 2.632361 3.526971 1.381366 2.138820 13 H 3.350276 2.896624 4.158844 2.113698 2.439720 14 C 2.122986 2.275607 2.546692 2.424205 3.390887 15 H 2.259833 2.833042 2.423949 2.704918 3.767453 16 H 2.527650 2.420702 2.686415 3.392876 4.270824 11 12 13 14 15 11 H 0.000000 12 C 2.140205 0.000000 13 H 3.066459 1.075825 0.000000 14 C 2.716859 1.378159 2.113951 0.000000 15 H 2.566475 2.129208 3.060030 1.062558 0.000000 16 H 3.780252 2.138215 2.445085 1.073037 1.813160 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 -0.783635 1.356198 0.269232 2 1 0 -0.890750 2.307703 -0.210700 3 1 0 -0.408746 1.353553 1.263929 4 6 0 -1.394401 0.235700 -0.256709 5 1 0 -1.901913 0.322107 -1.201339 6 6 0 -1.228623 -1.020568 0.285919 7 1 0 -0.853812 -1.143622 1.273206 8 1 0 -1.701886 -1.877778 -0.152902 9 6 0 1.222102 1.027894 -0.258817 10 1 0 1.695945 1.872846 0.202879 11 1 0 0.815046 1.193572 -1.224838 12 6 0 1.398280 -0.244659 0.248867 13 1 0 1.930715 -0.351351 1.177591 14 6 0 0.787241 -1.356800 -0.288808 15 1 0 0.379830 -1.335330 -1.269923 16 1 0 0.929792 -2.328282 0.143986 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6107974 3.9189944 2.4114436 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 231.2011593509 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Allyl Fragments\Exercises (b)-(d) v2\TSOptimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.001968 0.004576 -0.013584 Ang= 1.66 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=4724505. 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) = -231.600836960 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0011 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 -0.002826511 -0.007540613 -0.012773601 2 1 0.001865490 0.000101404 0.006298944 3 1 0.002325910 -0.000448395 0.018396963 4 6 -0.000353670 0.002577398 0.021163856 5 1 0.000164891 -0.000214443 -0.002630998 6 6 0.004770430 -0.006649108 -0.013171574 7 1 -0.001621552 -0.001377769 0.017111523 8 1 -0.000179189 0.000117028 0.001663310 9 6 -0.005431832 0.006881977 0.016031658 10 1 0.000106203 -0.000309750 -0.001902917 11 1 0.000853743 0.001795974 -0.023071245 12 6 0.000554065 -0.002248438 -0.021403987 13 1 -0.000133234 0.000139504 0.002482039 14 6 0.000791426 0.006239180 0.012916988 15 1 -0.001010353 0.001392204 -0.018038243 16 1 0.000124182 -0.000456151 -0.003072717 ------------------------------------------------------------------- Cartesian Forces: Max 0.023071245 RMS 0.008545779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008647264 RMS 0.002608360 Search for a saddle point. Step number 5 out of a maximum of 100 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 --- -0.05644 0.00695 0.00937 0.01300 0.01332 Eigenvalues --- 0.01551 0.01707 0.01728 0.01804 0.02163 Eigenvalues --- 0.02481 0.02623 0.02868 0.03221 0.03420 Eigenvalues --- 0.04583 0.04979 0.05753 0.06324 0.07331 Eigenvalues --- 0.08421 0.08705 0.09717 0.10604 0.14872 Eigenvalues --- 0.15060 0.15126 0.17776 0.30454 0.31808 Eigenvalues --- 0.32134 0.34818 0.36872 0.38603 0.39102 Eigenvalues --- 0.40153 0.40257 0.40305 0.40792 0.43436 Eigenvalues --- 0.48468 0.54286 Eigenvectors required to have negative eigenvalues: A14 A16 A29 A34 A4 1 0.21573 -0.21212 0.21059 -0.21046 -0.19317 A23 A18 A6 A24 D21 1 0.19160 -0.19074 0.18851 0.18241 -0.17392 RFO step: Lambda0=1.677900135D-06 Lambda=-1.97496117D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.02524406 RMS(Int)= 0.00096179 Iteration 2 RMS(Cart)= 0.00072682 RMS(Int)= 0.00048170 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00048170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02401 0.00014 0.00000 0.00137 0.00102 2.02504 R2 2.00878 -0.00013 0.00000 0.00435 0.00445 2.01323 R3 2.60835 -0.00071 0.00000 0.00207 0.00210 2.61044 R4 4.14642 0.00703 0.00000 0.09209 0.09235 4.23877 R5 4.30074 0.00539 0.00000 0.09794 0.09806 4.39880 R6 4.26110 0.00859 0.00000 0.09499 0.09484 4.35594 R7 2.03298 0.00006 0.00000 -0.00030 -0.00030 2.03268 R8 2.60490 -0.00043 0.00000 0.00381 0.00379 2.60869 R9 2.00913 0.00048 0.00000 0.00472 0.00467 2.01380 R10 2.02770 0.00020 0.00000 0.00100 0.00100 2.02870 R11 4.27046 0.00865 0.00000 0.09192 0.09182 4.36228 R12 4.30027 0.00822 0.00000 0.08608 0.08610 4.38638 R13 2.02795 0.00021 0.00000 0.00089 0.00089 2.02884 R14 2.00555 0.00048 0.00000 0.00459 0.00454 2.01009 R15 2.61040 -0.00026 0.00000 0.00093 0.00095 2.61136 R16 2.03301 0.00004 0.00000 -0.00042 -0.00042 2.03260 R17 2.60434 -0.00083 0.00000 0.00385 0.00382 2.60816 R18 2.00794 0.00007 0.00000 0.00492 0.00494 2.01289 R19 2.02775 0.00022 0.00000 0.00110 0.00110 2.02885 A1 2.04517 -0.00044 0.00000 -0.00925 -0.01005 2.03512 A2 2.10155 -0.00052 0.00000 -0.00478 -0.00600 2.09555 A3 2.10667 -0.00004 0.00000 -0.00615 -0.00764 2.09903 A4 1.96062 0.00445 0.00000 0.07164 0.07169 2.03231 A5 1.57357 -0.00033 0.00000 -0.00340 -0.00321 1.57036 A6 1.18479 -0.00411 0.00000 -0.06948 -0.06956 1.11524 A7 2.06931 0.00035 0.00000 0.00184 0.00157 2.07089 A8 2.13723 -0.00122 0.00000 -0.01053 -0.01133 2.12590 A9 2.06642 0.00044 0.00000 0.00137 0.00110 2.06752 A10 2.10997 -0.00007 0.00000 -0.00826 -0.01015 2.09982 A11 2.11068 -0.00053 0.00000 -0.00521 -0.00597 2.10472 A12 1.51228 0.00121 0.00000 0.00984 0.00982 1.52210 A13 2.02951 -0.00058 0.00000 -0.00802 -0.00894 2.02057 A14 1.95227 0.00358 0.00000 0.07074 0.07087 2.02314 A15 1.49181 -0.00063 0.00000 -0.00288 -0.00286 1.48894 A16 1.18927 -0.00370 0.00000 -0.07049 -0.07070 1.11857 A17 1.48579 -0.00075 0.00000 -0.00448 -0.00427 1.48153 A18 1.89098 0.00305 0.00000 0.06652 0.06661 1.95759 A19 1.54789 0.00127 0.00000 0.01211 0.01205 1.55994 A20 2.02422 -0.00072 0.00000 -0.00675 -0.00759 2.01663 A21 2.10704 -0.00064 0.00000 -0.00352 -0.00427 2.10276 A22 2.12617 0.00044 0.00000 -0.00789 -0.00958 2.11659 A23 1.23579 -0.00349 0.00000 -0.06880 -0.06888 1.16691 A24 1.52908 -0.00348 0.00000 -0.07095 -0.07059 1.45849 A25 2.06207 0.00031 0.00000 0.00293 0.00269 2.06476 A26 2.14537 -0.00098 0.00000 -0.01172 -0.01249 2.13288 A27 2.06712 0.00030 0.00000 0.00232 0.00209 2.06921 A28 1.54714 -0.00052 0.00000 -0.00211 -0.00200 1.54514 A29 1.93414 0.00399 0.00000 0.07343 0.07356 2.00771 A30 1.47441 0.00082 0.00000 0.00858 0.00848 1.48288 A31 2.11056 -0.00012 0.00000 -0.00806 -0.00955 2.10101 A32 2.11104 -0.00050 0.00000 -0.00586 -0.00664 2.10440 A33 2.02823 -0.00057 0.00000 -0.00812 -0.00957 2.01867 A34 1.20254 -0.00388 0.00000 -0.07325 -0.07333 1.12922 D1 -1.65584 -0.00196 0.00000 -0.04418 -0.04387 -1.69971 D2 1.74454 0.00236 0.00000 0.04243 0.04252 1.78707 D3 -0.07632 -0.00039 0.00000 -0.00105 -0.00129 -0.07760 D4 0.09559 0.00171 0.00000 0.04776 0.04775 0.14334 D5 3.08147 -0.00156 0.00000 -0.00742 -0.00734 3.07413 D6 2.97005 -0.00274 0.00000 -0.04230 -0.04224 2.92781 D7 -0.32726 -0.00600 0.00000 -0.09748 -0.09733 -0.42459 D8 -1.28269 0.00238 0.00000 0.03961 0.03951 -1.24319 D9 1.70318 -0.00088 0.00000 -0.01557 -0.01558 1.68760 D10 0.15958 0.00103 0.00000 0.00473 0.00523 0.16481 D11 -1.99735 0.00001 0.00000 -0.00650 -0.00626 -2.00361 D12 2.17497 0.00009 0.00000 -0.00015 0.00016 2.17512 D13 0.15422 0.00089 0.00000 0.00408 0.00450 0.15872 D14 -1.99660 -0.00065 0.00000 -0.00472 -0.00518 -2.00178 D15 0.30176 0.00546 0.00000 0.09594 0.09562 0.39738 D16 -3.12324 0.00041 0.00000 0.00444 0.00442 -3.11881 D17 -1.68004 0.00049 0.00000 0.00779 0.00780 -1.67224 D18 -2.99530 0.00220 0.00000 0.04089 0.04068 -2.95463 D19 -0.13711 -0.00286 0.00000 -0.05061 -0.05052 -0.18763 D20 1.30608 -0.00278 0.00000 -0.04726 -0.04715 1.25894 D21 -1.68792 -0.00388 0.00000 -0.05794 -0.05772 -1.74564 D22 1.72448 0.00094 0.00000 0.02905 0.02879 1.75327 D23 0.05022 0.00003 0.00000 -0.00191 -0.00181 0.04841 D24 2.02299 0.00082 0.00000 0.01035 0.01089 2.03388 D25 -0.10716 -0.00028 0.00000 0.00220 0.00205 -0.10511 D26 -2.14118 0.00021 0.00000 0.00415 0.00394 -2.13723 D27 2.03619 0.00021 0.00000 0.00824 0.00831 2.04450 D28 -0.10622 -0.00029 0.00000 0.00207 0.00192 -0.10429 D29 -2.13032 -0.00030 0.00000 0.00185 0.00115 -2.12917 D30 -0.07307 -0.00026 0.00000 -0.00014 -0.00031 -0.07338 D31 0.31871 -0.00084 0.00000 -0.00704 -0.00656 0.31215 D32 -1.70598 -0.00068 0.00000 -0.02630 -0.02628 -1.73226 D33 -1.31420 -0.00126 0.00000 -0.03321 -0.03253 -1.34673 D34 1.67604 0.00365 0.00000 0.05749 0.05722 1.73326 D35 2.06782 0.00307 0.00000 0.05059 0.05097 2.11879 D36 -1.34203 0.00255 0.00000 0.04458 0.04443 -1.29760 D37 1.65644 -0.00046 0.00000 -0.00850 -0.00856 1.64788 D38 0.11612 0.00250 0.00000 0.04695 0.04701 0.16313 D39 3.11460 -0.00051 0.00000 -0.00613 -0.00598 3.10861 D40 3.00606 -0.00203 0.00000 -0.04123 -0.04105 2.96500 D41 -0.27865 -0.00504 0.00000 -0.09431 -0.09405 -0.37270 D42 -1.67448 0.00129 0.00000 0.01264 0.01265 -1.66183 D43 0.30810 0.00567 0.00000 0.09671 0.09651 0.40461 D44 -3.11849 0.00060 0.00000 0.00329 0.00330 -3.11519 D45 1.32360 -0.00172 0.00000 -0.04054 -0.04043 1.28317 D46 -2.97700 0.00265 0.00000 0.04353 0.04343 -2.93357 D47 -0.12041 -0.00242 0.00000 -0.04989 -0.04978 -0.17019 D48 0.04964 0.00005 0.00000 -0.00192 -0.00181 0.04783 D49 -1.72077 -0.00197 0.00000 -0.04566 -0.04553 -1.76630 D50 1.69291 0.00287 0.00000 0.04317 0.04285 1.73576 Item Value Threshold Converged? Maximum Force 0.008647 0.000450 NO RMS Force 0.002608 0.000300 NO Maximum Displacement 0.111337 0.001800 NO RMS Displacement 0.025453 0.001200 NO Predicted change in Energy=-9.416480D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206968 0.715967 1.590532 2 1 0 2.121951 1.273500 1.573333 3 1 0 1.271226 -0.296421 1.915996 4 6 0 -0.005968 1.376839 1.606726 5 1 0 -0.014157 2.443337 1.466964 6 6 0 -1.205900 0.696683 1.549943 7 1 0 -1.260040 -0.324442 1.849940 8 1 0 -2.136980 1.231032 1.542766 9 6 0 1.277799 0.038012 -0.364667 10 1 0 2.197055 -0.516327 -0.346567 11 1 0 1.367584 1.066926 -0.619073 12 6 0 0.064863 -0.618639 -0.449290 13 1 0 0.055816 -1.688882 -0.342422 14 6 0 -1.139199 0.055879 -0.436671 15 1 0 -1.186083 1.079828 -0.726373 16 1 0 -2.067148 -0.482387 -0.479549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071603 0.000000 3 H 1.065357 1.818187 0.000000 4 C 1.381387 2.130688 2.127598 0.000000 5 H 2.119016 2.437784 3.059431 1.075648 0.000000 6 C 2.413286 3.377551 2.693771 1.380461 2.116114 7 H 2.689958 3.750706 2.532283 2.127489 3.059329 8 H 3.383721 4.259252 3.753436 2.136952 2.445773 9 C 2.070614 2.448442 2.305063 2.706827 3.287798 10 H 2.500234 2.625860 2.454529 3.500392 4.115577 11 H 2.243061 2.327743 2.880031 2.633795 2.855743 12 C 2.691923 3.450044 2.674644 2.866035 3.613028 13 H 3.293138 4.088366 2.918325 3.633406 4.511542 14 C 3.170137 4.019679 3.386637 2.684143 3.254152 15 H 3.350692 4.033515 3.861936 2.631395 2.836071 16 H 4.054766 4.984578 4.113146 3.472425 4.069834 6 7 8 9 10 6 C 0.000000 7 H 1.065657 0.000000 8 H 1.073542 1.811871 0.000000 9 C 3.204425 3.387697 4.089293 0.000000 10 H 4.080226 4.100362 5.040506 1.073615 0.000000 11 H 3.385931 3.864756 4.120976 1.063696 1.808030 12 C 2.709583 2.669902 3.498240 1.381871 2.137116 13 H 3.296041 2.898210 4.109523 2.115632 2.441272 14 C 2.088472 2.321172 2.508929 2.418137 3.386167 15 H 2.308421 2.935104 2.464967 2.699431 3.759998 16 H 2.500159 2.470403 2.651497 3.387136 4.266412 11 12 13 14 15 11 H 0.000000 12 C 2.137063 0.000000 13 H 3.064596 1.075603 0.000000 14 C 2.709141 1.380180 2.116869 0.000000 15 H 2.555953 2.127541 3.058674 1.065175 0.000000 16 H 3.770573 2.136575 2.445692 1.073619 1.810446 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 -0.828760 1.323195 0.262780 2 1 0 -0.976011 2.267940 -0.221067 3 1 0 -0.531780 1.352120 1.285498 4 6 0 -1.394710 0.179274 -0.265779 5 1 0 -1.865119 0.235371 -1.231484 6 6 0 -1.164328 -1.066566 0.282382 7 1 0 -0.860255 -1.158729 1.299569 8 1 0 -1.597460 -1.945241 -0.156730 9 6 0 1.160480 1.072463 -0.254425 10 1 0 1.593721 1.939395 0.207508 11 1 0 0.820279 1.206675 -1.253273 12 6 0 1.398825 -0.188195 0.258897 13 1 0 1.895608 -0.266109 1.209717 14 6 0 0.829738 -1.322776 -0.283103 15 1 0 0.499769 -1.328744 -1.295862 16 1 0 1.013773 -2.287046 0.151609 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6061651 3.9782906 2.4424492 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 231.7007996388 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= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Allyl Fragments\Exercises (b)-(d) v2\TSOptimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999774 0.001623 0.004663 -0.020694 Ang= 2.44 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) = -231.610003092 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0012 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 -0.002069518 -0.005539993 -0.010170204 2 1 0.001864903 0.000227118 0.005638870 3 1 0.001967800 -0.000401390 0.012720006 4 6 -0.000400169 0.002795117 0.016563096 5 1 0.000180268 -0.000229675 -0.002305162 6 6 0.002988360 -0.004880726 -0.010889757 7 1 -0.001455731 -0.001036363 0.011895104 8 1 -0.000192051 0.000209541 0.001691655 9 6 -0.003480180 0.005406650 0.013392203 10 1 0.000111440 -0.000389541 -0.001942134 11 1 0.000624274 0.001101851 -0.017574639 12 6 0.000775252 -0.002729237 -0.017041011 13 1 -0.000142333 0.000159112 0.002192304 14 6 0.000030006 0.004757309 0.010857119 15 1 -0.000882169 0.001038366 -0.012525157 16 1 0.000079849 -0.000488138 -0.002502293 ------------------------------------------------------------------- Cartesian Forces: Max 0.017574639 RMS 0.006567587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005743307 RMS 0.001883420 Search for a saddle point. Step number 6 out of a maximum of 100 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 --- -0.05621 0.00695 0.01022 0.01283 0.01487 Eigenvalues --- 0.01562 0.01702 0.01751 0.01792 0.02154 Eigenvalues --- 0.02483 0.02616 0.02853 0.03330 0.03412 Eigenvalues --- 0.04497 0.04866 0.05618 0.06305 0.07200 Eigenvalues --- 0.08282 0.08504 0.09444 0.10361 0.14702 Eigenvalues --- 0.14911 0.14993 0.17516 0.29858 0.31440 Eigenvalues --- 0.31950 0.34777 0.36765 0.38594 0.39097 Eigenvalues --- 0.40152 0.40252 0.40302 0.40863 0.43402 Eigenvalues --- 0.48452 0.54387 Eigenvectors required to have negative eigenvalues: A14 A16 A29 A34 A4 1 -0.21487 0.21162 -0.20987 0.20970 0.19212 A23 A18 A6 A24 D21 1 -0.19052 0.18944 -0.18744 -0.18023 0.17544 RFO step: Lambda0=2.018784067D-07 Lambda=-1.23149374D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.641 Iteration 1 RMS(Cart)= 0.02326621 RMS(Int)= 0.00103402 Iteration 2 RMS(Cart)= 0.00073413 RMS(Int)= 0.00058281 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00058281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02504 0.00043 0.00000 0.00208 0.00175 2.02678 R2 2.01323 0.00064 0.00000 0.00603 0.00602 2.01925 R3 2.61044 0.00039 0.00000 0.00417 0.00423 2.61467 R4 4.23877 0.00503 0.00000 0.10201 0.10212 4.34090 R5 4.39880 0.00457 0.00000 0.13059 0.13075 4.52955 R6 4.35594 0.00574 0.00000 0.08569 0.08563 4.44157 R7 2.03268 0.00007 0.00000 -0.00021 -0.00021 2.03247 R8 2.60869 0.00058 0.00000 0.00654 0.00651 2.61521 R9 2.01380 0.00100 0.00000 0.00672 0.00666 2.02046 R10 2.02870 0.00026 0.00000 0.00152 0.00152 2.03022 R11 4.36228 0.00570 0.00000 0.08010 0.07998 4.44226 R12 4.38638 0.00542 0.00000 0.07348 0.07353 4.45990 R13 2.02884 0.00026 0.00000 0.00130 0.00130 2.03013 R14 2.01009 0.00095 0.00000 0.00697 0.00705 2.01715 R15 2.61136 0.00065 0.00000 0.00298 0.00300 2.61436 R16 2.03260 0.00006 0.00000 -0.00037 -0.00037 2.03223 R17 2.60816 0.00049 0.00000 0.00664 0.00658 2.61474 R18 2.01289 0.00079 0.00000 0.00704 0.00705 2.01994 R19 2.02885 0.00028 0.00000 0.00156 0.00156 2.03040 A1 2.03512 -0.00057 0.00000 -0.01462 -0.01569 2.01943 A2 2.09555 -0.00036 0.00000 -0.00660 -0.00810 2.08745 A3 2.09903 -0.00014 0.00000 -0.00852 -0.01020 2.08883 A4 2.03231 0.00294 0.00000 0.06233 0.06228 2.09460 A5 1.57036 0.00002 0.00000 0.00160 0.00196 1.57232 A6 1.11524 -0.00275 0.00000 -0.06188 -0.06208 1.05316 A7 2.07089 0.00013 0.00000 -0.00003 -0.00042 2.07046 A8 2.12590 -0.00088 0.00000 -0.01121 -0.01215 2.11375 A9 2.06752 0.00027 0.00000 -0.00012 -0.00055 2.06697 A10 2.09982 -0.00029 0.00000 -0.01188 -0.01396 2.08587 A11 2.10472 -0.00044 0.00000 -0.00836 -0.00932 2.09539 A12 1.52210 0.00096 0.00000 0.01612 0.01614 1.53824 A13 2.02057 -0.00049 0.00000 -0.01079 -0.01199 2.00858 A14 2.02314 0.00246 0.00000 0.06388 0.06407 2.08721 A15 1.48894 -0.00017 0.00000 0.00406 0.00412 1.49306 A16 1.11857 -0.00254 0.00000 -0.06411 -0.06437 1.05420 A17 1.48153 -0.00027 0.00000 0.00296 0.00313 1.48466 A18 1.95759 0.00221 0.00000 0.06905 0.06934 2.02693 A19 1.55994 0.00095 0.00000 0.01461 0.01464 1.57458 A20 2.01663 -0.00056 0.00000 -0.00911 -0.01043 2.00619 A21 2.10276 -0.00051 0.00000 -0.00625 -0.00739 2.09538 A22 2.11659 0.00006 0.00000 -0.01332 -0.01540 2.10119 A23 1.16691 -0.00247 0.00000 -0.06938 -0.06945 1.09746 A24 1.45849 -0.00247 0.00000 -0.07277 -0.07235 1.38614 A25 2.06476 0.00022 0.00000 0.00233 0.00191 2.06667 A26 2.13288 -0.00078 0.00000 -0.01392 -0.01493 2.11796 A27 2.06921 0.00014 0.00000 0.00095 0.00058 2.06979 A28 1.54514 -0.00006 0.00000 0.00710 0.00730 1.55244 A29 2.00771 0.00273 0.00000 0.06736 0.06755 2.07526 A30 1.48288 0.00065 0.00000 0.01129 0.01124 1.49413 A31 2.10101 -0.00028 0.00000 -0.01234 -0.01420 2.08681 A32 2.10440 -0.00047 0.00000 -0.00884 -0.00980 2.09460 A33 2.01867 -0.00050 0.00000 -0.01054 -0.01212 2.00655 A34 1.12922 -0.00267 0.00000 -0.06710 -0.06724 1.06198 D1 -1.69971 -0.00153 0.00000 -0.05042 -0.04991 -1.74962 D2 1.78707 0.00186 0.00000 0.04344 0.04343 1.83049 D3 -0.07760 -0.00030 0.00000 -0.00017 -0.00032 -0.07793 D4 0.14334 0.00167 0.00000 0.06165 0.06157 0.20492 D5 3.07413 -0.00092 0.00000 -0.00095 -0.00090 3.07323 D6 2.92781 -0.00187 0.00000 -0.03705 -0.03692 2.89089 D7 -0.42459 -0.00445 0.00000 -0.09965 -0.09940 -0.52398 D8 -1.24319 0.00165 0.00000 0.03645 0.03623 -1.20696 D9 1.68760 -0.00094 0.00000 -0.02615 -0.02625 1.66135 D10 0.16481 0.00074 0.00000 0.00295 0.00334 0.16815 D11 -2.00361 -0.00010 0.00000 -0.00914 -0.00886 -2.01247 D12 2.17512 0.00015 0.00000 0.00111 0.00156 2.17668 D13 0.15872 0.00065 0.00000 0.00319 0.00358 0.16230 D14 -2.00178 -0.00045 0.00000 -0.00699 -0.00757 -2.00935 D15 0.39738 0.00414 0.00000 0.10164 0.10117 0.49855 D16 -3.11881 0.00024 0.00000 0.00311 0.00315 -3.11566 D17 -1.67224 0.00068 0.00000 0.01858 0.01854 -1.65370 D18 -2.95463 0.00154 0.00000 0.03916 0.03883 -2.91580 D19 -0.18763 -0.00236 0.00000 -0.05936 -0.05919 -0.24683 D20 1.25894 -0.00192 0.00000 -0.04389 -0.04380 1.21514 D21 -1.74564 -0.00278 0.00000 -0.05884 -0.05850 -1.80414 D22 1.75327 0.00094 0.00000 0.03462 0.03426 1.78753 D23 0.04841 0.00006 0.00000 0.00027 0.00036 0.04877 D24 2.03388 0.00059 0.00000 0.00933 0.00983 2.04372 D25 -0.10511 -0.00022 0.00000 -0.00204 -0.00227 -0.10738 D26 -2.13723 0.00004 0.00000 -0.00155 -0.00184 -2.13908 D27 2.04450 0.00017 0.00000 0.00608 0.00626 2.05076 D28 -0.10429 -0.00023 0.00000 -0.00218 -0.00241 -0.10670 D29 -2.12917 -0.00035 0.00000 -0.00459 -0.00522 -2.13439 D30 -0.07338 -0.00021 0.00000 0.00013 -0.00008 -0.07345 D31 0.31215 -0.00051 0.00000 -0.00679 -0.00634 0.30581 D32 -1.73226 -0.00078 0.00000 -0.03491 -0.03484 -1.76710 D33 -1.34673 -0.00108 0.00000 -0.04184 -0.04110 -1.38783 D34 1.73326 0.00266 0.00000 0.06148 0.06106 1.79431 D35 2.11879 0.00236 0.00000 0.05455 0.05479 2.17358 D36 -1.29760 0.00181 0.00000 0.04568 0.04555 -1.25205 D37 1.64788 -0.00065 0.00000 -0.01736 -0.01739 1.63049 D38 0.16313 0.00210 0.00000 0.05826 0.05825 0.22139 D39 3.10861 -0.00036 0.00000 -0.00477 -0.00469 3.10393 D40 2.96500 -0.00151 0.00000 -0.04344 -0.04318 2.92182 D41 -0.37270 -0.00397 0.00000 -0.10647 -0.10612 -0.47882 D42 -1.66183 0.00113 0.00000 0.02085 0.02088 -1.64095 D43 0.40461 0.00428 0.00000 0.10238 0.10207 0.50668 D44 -3.11519 0.00036 0.00000 0.00260 0.00268 -3.11251 D45 1.28317 -0.00132 0.00000 -0.04220 -0.04203 1.24114 D46 -2.93357 0.00183 0.00000 0.03933 0.03916 -2.89441 D47 -0.17019 -0.00209 0.00000 -0.06044 -0.06023 -0.23042 D48 0.04783 0.00007 0.00000 0.00031 0.00041 0.04825 D49 -1.76630 -0.00165 0.00000 -0.04981 -0.04953 -1.81584 D50 1.73576 0.00208 0.00000 0.04490 0.04454 1.78029 Item Value Threshold Converged? Maximum Force 0.005743 0.000450 NO RMS Force 0.001883 0.000300 NO Maximum Displacement 0.107363 0.001800 NO RMS Displacement 0.023446 0.001200 NO Predicted change in Energy=-6.500822D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.208751 0.698024 1.585864 2 1 0 2.122953 1.258867 1.587928 3 1 0 1.274744 -0.297263 1.969052 4 6 0 -0.002729 1.365632 1.618007 5 1 0 -0.010084 2.428286 1.452196 6 6 0 -1.200670 0.677642 1.535486 7 1 0 -1.256678 -0.327464 1.895728 8 1 0 -2.131030 1.214893 1.538054 9 6 0 1.270723 0.056514 -0.354543 10 1 0 2.191243 -0.497299 -0.346968 11 1 0 1.358095 1.070667 -0.675887 12 6 0 0.062446 -0.609141 -0.459097 13 1 0 0.052574 -1.675937 -0.323631 14 6 0 -1.140653 0.073537 -0.427139 15 1 0 -1.184670 1.081469 -0.780256 16 1 0 -2.067229 -0.467520 -0.483209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072527 0.000000 3 H 1.068543 1.812803 0.000000 4 C 1.383624 2.128573 2.126120 0.000000 5 H 2.120668 2.436351 3.057211 1.075538 0.000000 6 C 2.410033 3.374468 2.695569 1.383908 2.118770 7 H 2.688119 3.746077 2.532664 2.125110 3.056939 8 H 3.379878 4.254502 3.751222 2.135130 2.445017 9 C 2.044640 2.438266 2.350377 2.688201 3.245008 10 H 2.475868 2.613925 2.498786 3.484989 4.079446 11 H 2.297103 2.396932 2.978906 2.683430 2.871199 12 C 2.684131 3.453325 2.731820 2.866764 3.589466 13 H 3.258621 4.068612 2.941231 3.608900 4.472375 14 C 3.156242 4.014551 3.422480 2.673388 3.217908 15 H 3.387332 4.071871 3.938060 2.688754 2.859618 16 H 4.046183 4.982734 4.148657 3.469540 4.045161 6 7 8 9 10 6 C 0.000000 7 H 1.069182 0.000000 8 H 1.074344 1.808670 0.000000 9 C 3.172664 3.405718 4.061489 0.000000 10 H 4.053294 4.116635 5.016667 1.074301 0.000000 11 H 3.404691 3.924922 4.134771 1.067428 1.805779 12 C 2.688797 2.713785 3.482390 1.383461 2.134680 13 H 3.250580 2.908277 4.073192 2.118073 2.442057 14 C 2.054372 2.360080 2.479016 2.412529 3.381392 15 H 2.350744 3.025090 2.507581 2.694573 3.751938 16 H 2.477388 2.517131 2.630605 3.381285 4.260755 11 12 13 14 15 11 H 0.000000 12 C 2.132477 0.000000 13 H 3.061422 1.075408 0.000000 14 C 2.701830 1.383661 2.120180 0.000000 15 H 2.544929 2.125230 3.056562 1.068904 0.000000 16 H 3.759785 2.134514 2.445261 1.074443 1.807350 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 -0.897373 1.272094 0.257180 2 1 0 -1.111770 2.205928 -0.224796 3 1 0 -0.676116 1.329336 1.300997 4 6 0 -1.401704 0.097742 -0.272879 5 1 0 -1.835482 0.120973 -1.256788 6 6 0 -1.079196 -1.130996 0.276115 7 1 0 -0.845341 -1.197615 1.317279 8 1 0 -1.461199 -2.033757 -0.163556 9 6 0 1.078381 1.134619 -0.250806 10 1 0 1.459846 2.027781 0.208398 11 1 0 0.810152 1.236280 -1.278970 12 6 0 1.406307 -0.105406 0.267619 13 1 0 1.866039 -0.148644 1.238845 14 6 0 0.894839 -1.270793 -0.275327 15 1 0 0.643745 -1.302964 -1.313822 16 1 0 1.142594 -2.220881 0.160996 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6052753 4.0165067 2.4638734 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 231.9626319284 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Allyl Fragments\Exercises (b)-(d) v2\TSOptimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999539 0.001180 0.004481 -0.030002 Ang= 3.48 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) = -231.616273241 A.U. after 11 cycles NFock= 11 Conv=0.84D-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 -0.001400539 -0.002845485 -0.005880460 2 1 0.001692029 0.000293132 0.004122106 3 1 0.001397986 -0.000520348 0.006750549 4 6 -0.000279200 0.002086219 0.010085118 5 1 0.000183400 -0.000137395 -0.001638544 6 6 0.001499777 -0.002930159 -0.006951177 7 1 -0.001256076 -0.000604960 0.006309392 8 1 -0.000180523 0.000205672 0.001240251 9 6 -0.001565881 0.003529755 0.008287786 10 1 0.000138852 -0.000378318 -0.001422518 11 1 0.000444700 0.000367486 -0.010787129 12 6 0.000727363 -0.002290258 -0.010450596 13 1 -0.000118399 0.000078748 0.001626340 14 6 -0.000414354 0.002970276 0.006958479 15 1 -0.000870278 0.000555510 -0.006664689 16 1 0.000001145 -0.000379874 -0.001584909 ------------------------------------------------------------------- Cartesian Forces: Max 0.010787129 RMS 0.003951422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003272450 RMS 0.001100682 Search for a saddle point. Step number 7 out of a maximum of 100 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 --- -0.05588 0.00691 0.01069 0.01257 0.01514 Eigenvalues --- 0.01630 0.01694 0.01774 0.01871 0.02142 Eigenvalues --- 0.02483 0.02602 0.02834 0.03366 0.03408 Eigenvalues --- 0.04375 0.04730 0.05456 0.06268 0.07048 Eigenvalues --- 0.08084 0.08269 0.09121 0.10065 0.14445 Eigenvalues --- 0.14683 0.14825 0.17188 0.29212 0.30964 Eigenvalues --- 0.31814 0.34737 0.36653 0.38583 0.39091 Eigenvalues --- 0.40150 0.40247 0.40298 0.40896 0.43367 Eigenvalues --- 0.48431 0.54525 Eigenvectors required to have negative eigenvalues: A14 A16 A29 A34 A4 1 -0.21538 0.21242 -0.21069 0.21036 0.18995 A23 A18 A6 D21 A24 1 -0.18830 0.18769 -0.18594 0.17740 -0.17674 RFO step: Lambda0=1.489404657D-06 Lambda=-5.11636817D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.860 Iteration 1 RMS(Cart)= 0.02154428 RMS(Int)= 0.00096322 Iteration 2 RMS(Cart)= 0.00068558 RMS(Int)= 0.00058468 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00058468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02678 0.00070 0.00000 0.00273 0.00238 2.02916 R2 2.01925 0.00090 0.00000 0.00642 0.00622 2.02547 R3 2.61467 0.00090 0.00000 0.00598 0.00604 2.62071 R4 4.34090 0.00296 0.00000 0.11730 0.11711 4.45801 R5 4.52955 0.00327 0.00000 0.17369 0.17388 4.70342 R6 4.44157 0.00303 0.00000 0.06798 0.06816 4.50973 R7 2.03247 0.00012 0.00000 0.00020 0.00020 2.03267 R8 2.61521 0.00118 0.00000 0.00835 0.00829 2.62350 R9 2.02046 0.00092 0.00000 0.00734 0.00726 2.02772 R10 2.03022 0.00026 0.00000 0.00207 0.00207 2.03229 R11 4.44226 0.00285 0.00000 0.05727 0.05714 4.49941 R12 4.45990 0.00266 0.00000 0.04837 0.04844 4.50834 R13 2.03013 0.00030 0.00000 0.00184 0.00184 2.03197 R14 2.01715 0.00083 0.00000 0.00863 0.00894 2.02609 R15 2.61436 0.00117 0.00000 0.00542 0.00547 2.61984 R16 2.03223 0.00013 0.00000 0.00009 0.00009 2.03232 R17 2.61474 0.00129 0.00000 0.00869 0.00864 2.62338 R18 2.01994 0.00080 0.00000 0.00790 0.00791 2.02784 R19 2.03040 0.00027 0.00000 0.00204 0.00204 2.03244 A1 2.01943 -0.00054 0.00000 -0.02031 -0.02139 1.99804 A2 2.08745 -0.00008 0.00000 -0.00837 -0.01000 2.07745 A3 2.08883 -0.00018 0.00000 -0.00852 -0.00985 2.07898 A4 2.09460 0.00135 0.00000 0.04440 0.04414 2.13874 A5 1.57232 0.00023 0.00000 0.00350 0.00399 1.57631 A6 1.05316 -0.00135 0.00000 -0.04814 -0.04841 1.00475 A7 2.07046 -0.00007 0.00000 -0.00333 -0.00375 2.06671 A8 2.11375 -0.00045 0.00000 -0.00861 -0.00941 2.10434 A9 2.06697 0.00014 0.00000 -0.00266 -0.00315 2.06383 A10 2.08587 -0.00029 0.00000 -0.01191 -0.01376 2.07211 A11 2.09539 -0.00029 0.00000 -0.01188 -0.01283 2.08256 A12 1.53824 0.00068 0.00000 0.02445 0.02435 1.56258 A13 2.00858 -0.00037 0.00000 -0.01364 -0.01467 1.99392 A14 2.08721 0.00129 0.00000 0.04869 0.04883 2.13604 A15 1.49306 0.00002 0.00000 0.00583 0.00608 1.49914 A16 1.05420 -0.00135 0.00000 -0.05015 -0.05041 1.00379 A17 1.48466 0.00000 0.00000 0.00849 0.00866 1.49332 A18 2.02693 0.00130 0.00000 0.07396 0.07447 2.10140 A19 1.57458 0.00050 0.00000 0.01065 0.01060 1.58518 A20 2.00619 -0.00039 0.00000 -0.01295 -0.01470 1.99149 A21 2.09538 -0.00033 0.00000 -0.01059 -0.01203 2.08335 A22 2.10119 -0.00008 0.00000 -0.01666 -0.01880 2.08239 A23 1.09746 -0.00134 0.00000 -0.06980 -0.06980 1.02766 A24 1.38614 -0.00132 0.00000 -0.07494 -0.07454 1.31160 A25 2.06667 0.00007 0.00000 -0.00020 -0.00081 2.06586 A26 2.11796 -0.00039 0.00000 -0.01246 -0.01338 2.10457 A27 2.06979 -0.00004 0.00000 -0.00252 -0.00307 2.06672 A28 1.55244 0.00012 0.00000 0.01648 0.01657 1.56901 A29 2.07526 0.00148 0.00000 0.05409 0.05425 2.12951 A30 1.49413 0.00038 0.00000 0.00810 0.00825 1.50237 A31 2.08681 -0.00025 0.00000 -0.01246 -0.01420 2.07261 A32 2.09460 -0.00031 0.00000 -0.01204 -0.01292 2.08168 A33 2.00655 -0.00038 0.00000 -0.01293 -0.01414 1.99241 A34 1.06198 -0.00144 0.00000 -0.05408 -0.05423 1.00775 D1 -1.74962 -0.00086 0.00000 -0.05456 -0.05396 -1.80358 D2 1.83049 0.00106 0.00000 0.03546 0.03536 1.86586 D3 -0.07793 -0.00020 0.00000 0.00162 0.00163 -0.07630 D4 0.20492 0.00121 0.00000 0.07354 0.07343 0.27835 D5 3.07323 -0.00036 0.00000 0.01213 0.01215 3.08537 D6 2.89089 -0.00089 0.00000 -0.02298 -0.02280 2.86809 D7 -0.52398 -0.00247 0.00000 -0.08438 -0.08408 -0.60807 D8 -1.20696 0.00084 0.00000 0.03019 0.02986 -1.17710 D9 1.66135 -0.00074 0.00000 -0.03122 -0.03142 1.62993 D10 0.16815 0.00047 0.00000 -0.00024 -0.00009 0.16806 D11 -2.01247 -0.00002 0.00000 -0.01028 -0.00990 -2.02237 D12 2.17668 0.00018 0.00000 0.00197 0.00259 2.17927 D13 0.16230 0.00044 0.00000 0.00207 0.00237 0.16467 D14 -2.00935 -0.00020 0.00000 -0.01010 -0.01075 -2.02010 D15 0.49855 0.00242 0.00000 0.09416 0.09367 0.59222 D16 -3.11566 0.00007 0.00000 0.00162 0.00174 -3.11393 D17 -1.65370 0.00052 0.00000 0.02384 0.02373 -1.62997 D18 -2.91580 0.00081 0.00000 0.03277 0.03240 -2.88340 D19 -0.24683 -0.00153 0.00000 -0.05977 -0.05953 -0.30636 D20 1.21514 -0.00109 0.00000 -0.03755 -0.03754 1.17760 D21 -1.80414 -0.00159 0.00000 -0.05314 -0.05283 -1.85697 D22 1.78753 0.00063 0.00000 0.03455 0.03415 1.82168 D23 0.04877 0.00011 0.00000 0.00819 0.00826 0.05703 D24 2.04372 0.00027 0.00000 -0.00097 -0.00056 2.04316 D25 -0.10738 -0.00026 0.00000 -0.01902 -0.01937 -0.12674 D26 -2.13908 -0.00010 0.00000 -0.01608 -0.01625 -2.15532 D27 2.05076 0.00002 0.00000 -0.00465 -0.00441 2.04635 D28 -0.10670 -0.00027 0.00000 -0.01917 -0.01958 -0.12629 D29 -2.13439 -0.00033 0.00000 -0.01893 -0.01930 -2.15370 D30 -0.07345 -0.00017 0.00000 0.00021 -0.00004 -0.07349 D31 0.30581 -0.00025 0.00000 -0.00742 -0.00694 0.29887 D32 -1.76710 -0.00064 0.00000 -0.04226 -0.04214 -1.80924 D33 -1.38783 -0.00071 0.00000 -0.04989 -0.04904 -1.43687 D34 1.79431 0.00143 0.00000 0.05952 0.05901 1.85332 D35 2.17358 0.00136 0.00000 0.05189 0.05210 2.22568 D36 -1.25205 0.00105 0.00000 0.05001 0.04991 -1.20214 D37 1.63049 -0.00052 0.00000 -0.01734 -0.01734 1.61315 D38 0.22139 0.00136 0.00000 0.06657 0.06646 0.28785 D39 3.10393 -0.00022 0.00000 -0.00078 -0.00079 3.10314 D40 2.92182 -0.00083 0.00000 -0.04105 -0.04076 2.88106 D41 -0.47882 -0.00241 0.00000 -0.10840 -0.10802 -0.58684 D42 -1.64095 0.00070 0.00000 0.02209 0.02207 -1.61888 D43 0.50668 0.00246 0.00000 0.09368 0.09333 0.60001 D44 -3.11251 0.00017 0.00000 0.00220 0.00230 -3.11021 D45 1.24114 -0.00086 0.00000 -0.04505 -0.04489 1.19625 D46 -2.89441 0.00090 0.00000 0.02655 0.02637 -2.86805 D47 -0.23042 -0.00139 0.00000 -0.06494 -0.06466 -0.29508 D48 0.04825 0.00011 0.00000 0.00828 0.00840 0.05665 D49 -1.81584 -0.00099 0.00000 -0.04608 -0.04587 -1.86170 D50 1.78029 0.00118 0.00000 0.04075 0.04037 1.82067 Item Value Threshold Converged? Maximum Force 0.003272 0.000450 NO RMS Force 0.001101 0.000300 NO Maximum Displacement 0.118388 0.001800 NO RMS Displacement 0.021671 0.001200 NO Predicted change in Energy=-2.971758D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.211052 0.680767 1.583769 2 1 0 2.124296 1.244362 1.620642 3 1 0 1.277731 -0.301213 2.008147 4 6 0 0.000893 1.356332 1.632761 5 1 0 -0.001997 2.415469 1.445068 6 6 0 -1.198258 0.665838 1.520428 7 1 0 -1.264077 -0.323418 1.930816 8 1 0 -2.124220 1.212598 1.535318 9 6 0 1.265999 0.076636 -0.348166 10 1 0 2.187094 -0.478079 -0.357417 11 1 0 1.350152 1.071653 -0.738535 12 6 0 0.062893 -0.601168 -0.471058 13 1 0 0.055488 -1.663457 -0.303454 14 6 0 -1.142906 0.084595 -0.416622 15 1 0 -1.191932 1.075727 -0.825000 16 1 0 -2.064422 -0.465738 -0.485111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073785 0.000000 3 H 1.071834 1.804338 0.000000 4 C 1.386821 2.126388 2.125720 0.000000 5 H 2.121301 2.433812 3.055344 1.075644 0.000000 6 C 2.410189 3.374033 2.702513 1.388295 2.120832 7 H 2.693528 3.746360 2.543081 2.123804 3.054554 8 H 3.377755 4.249491 3.753460 2.132196 2.441080 9 C 2.024936 2.444680 2.386445 2.676226 3.208371 10 H 2.462476 2.623636 2.540496 3.479275 4.051382 11 H 2.359075 2.488944 3.071526 2.743098 2.898667 12 C 2.680287 3.468511 2.777096 2.874318 3.574332 13 H 3.223713 4.054321 2.948404 3.587622 4.438274 14 C 3.146125 4.021208 3.447874 2.669374 3.193828 15 H 3.425272 4.123950 4.002739 2.746299 2.892068 16 H 4.040230 4.990390 4.172935 3.474312 4.034915 6 7 8 9 10 6 C 0.000000 7 H 1.073023 0.000000 8 H 1.075441 1.804331 0.000000 9 C 3.148233 3.428569 4.041226 0.000000 10 H 4.036764 4.143732 5.002826 1.075273 0.000000 11 H 3.429577 3.988215 4.154700 1.072161 1.802053 12 C 2.676158 2.758078 3.478326 1.386357 2.130797 13 H 3.213105 2.920431 4.050173 2.120203 2.439626 14 C 2.023134 2.385712 2.458747 2.409891 3.377723 15 H 2.380983 3.091494 2.541455 2.695733 3.748435 16 H 2.460262 2.549022 2.627265 3.377074 4.253451 11 12 13 14 15 11 H 0.000000 12 C 2.127654 0.000000 13 H 3.057168 1.075455 0.000000 14 C 2.700602 1.388231 2.122414 0.000000 15 H 2.543557 2.124108 3.054701 1.073088 0.000000 16 H 3.753280 2.131668 2.441628 1.075522 1.803574 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 -0.967427 1.215724 0.255203 2 1 0 -1.263854 2.134095 -0.215688 3 1 0 -0.807074 1.290245 1.312351 4 6 0 -1.408243 0.013513 -0.277376 5 1 0 -1.807933 0.012032 -1.276003 6 6 0 -0.990911 -1.194330 0.265132 7 1 0 -0.819526 -1.252783 1.322765 8 1 0 -1.324776 -2.114806 -0.179650 9 6 0 0.992951 1.194948 -0.251600 10 1 0 1.326057 2.110706 0.202975 11 1 0 0.802185 1.272503 -1.303799 12 6 0 1.412409 -0.017136 0.274608 13 1 0 1.830448 -0.026705 1.265444 14 6 0 0.961745 -1.214711 -0.263818 15 1 0 0.783608 -1.270931 -1.320522 16 1 0 1.277715 -2.142405 0.179234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6011485 4.0373563 2.4748877 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 231.9776315567 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Allyl Fragments\Exercises (b)-(d) v2\TSOptimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999506 0.000684 0.004071 -0.031165 Ang= 3.60 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=4724608. 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) = -231.619077977 A.U. after 12 cycles NFock= 12 Conv=0.52D-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 -0.001050515 0.000235899 -0.001062335 2 1 0.001407666 0.000318360 0.001539959 3 1 0.000493355 -0.000898931 0.001458547 4 6 -0.000006872 0.000847165 0.002950795 5 1 0.000173688 0.000015716 -0.000565509 6 6 0.000387146 -0.001220212 -0.002158303 7 1 -0.000836020 -0.000202491 0.001391774 8 1 -0.000123347 0.000035263 0.000294321 9 6 0.000068054 0.001009552 0.001393593 10 1 0.000190137 -0.000239054 -0.000254990 11 1 0.000129654 0.000007235 -0.003130456 12 6 0.000433478 -0.001083426 -0.002779883 13 1 -0.000043016 -0.000065650 0.000697442 14 6 -0.000457623 0.001270370 0.002044241 15 1 -0.000681409 0.000055410 -0.001454064 16 1 -0.000084374 -0.000085208 -0.000365133 ------------------------------------------------------------------- Cartesian Forces: Max 0.003130456 RMS 0.001118292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001375438 RMS 0.000381100 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05533 0.00679 0.01091 0.01237 0.01506 Eigenvalues --- 0.01649 0.01685 0.01757 0.02008 0.02152 Eigenvalues --- 0.02480 0.02594 0.02818 0.03358 0.03406 Eigenvalues --- 0.04223 0.04598 0.05293 0.06222 0.06894 Eigenvalues --- 0.07846 0.08045 0.08807 0.09757 0.14125 Eigenvalues --- 0.14392 0.14641 0.16845 0.28596 0.30513 Eigenvalues --- 0.31687 0.34694 0.36559 0.38573 0.39085 Eigenvalues --- 0.40148 0.40242 0.40294 0.40901 0.43332 Eigenvalues --- 0.48408 0.54605 Eigenvectors required to have negative eigenvalues: A14 A16 A29 A34 A4 1 0.21758 -0.21481 0.21364 -0.21275 -0.18581 A18 A6 A23 D21 D35 1 -0.18391 0.18344 0.18310 -0.18148 -0.17597 RFO step: Lambda0=1.456084914D-05 Lambda=-5.02699597D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01275289 RMS(Int)= 0.00016796 Iteration 2 RMS(Cart)= 0.00015275 RMS(Int)= 0.00008536 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02916 0.00095 0.00000 0.00257 0.00249 2.03165 R2 2.02547 0.00090 0.00000 0.00308 0.00297 2.02845 R3 2.62071 0.00057 0.00000 0.00397 0.00396 2.62467 R4 4.45801 0.00092 0.00000 0.06508 0.06499 4.52300 R5 4.70342 0.00138 0.00000 0.10796 0.10797 4.81139 R6 4.50973 0.00080 0.00000 0.01864 0.01877 4.52850 R7 2.03267 0.00011 0.00000 0.00038 0.00038 2.03306 R8 2.62350 0.00114 0.00000 0.00293 0.00291 2.62641 R9 2.02772 0.00032 0.00000 0.00296 0.00295 2.03067 R10 2.03229 0.00013 0.00000 0.00122 0.00122 2.03351 R11 4.49941 0.00052 0.00000 0.01041 0.01040 4.50981 R12 4.50834 0.00043 0.00000 0.00445 0.00444 4.51279 R13 2.03197 0.00029 0.00000 0.00127 0.00127 2.03325 R14 2.02609 0.00035 0.00000 0.00412 0.00424 2.03033 R15 2.61984 0.00091 0.00000 0.00478 0.00480 2.62463 R16 2.03232 0.00017 0.00000 0.00055 0.00055 2.03287 R17 2.62338 0.00128 0.00000 0.00331 0.00332 2.62670 R18 2.02784 0.00020 0.00000 0.00334 0.00335 2.03119 R19 2.03244 0.00014 0.00000 0.00113 0.00113 2.03358 A1 1.99804 -0.00027 0.00000 -0.01066 -0.01081 1.98723 A2 2.07745 0.00030 0.00000 -0.00216 -0.00243 2.07503 A3 2.07898 -0.00017 0.00000 -0.00308 -0.00315 2.07583 A4 2.13874 -0.00008 0.00000 0.00599 0.00587 2.14461 A5 1.57631 0.00033 0.00000 -0.00040 -0.00030 1.57601 A6 1.00475 -0.00009 0.00000 -0.01112 -0.01118 0.99357 A7 2.06671 -0.00014 0.00000 -0.00333 -0.00338 2.06333 A8 2.10434 -0.00014 0.00000 -0.00095 -0.00104 2.10330 A9 2.06383 0.00015 0.00000 -0.00180 -0.00186 2.06197 A10 2.07211 -0.00002 0.00000 0.00045 0.00028 2.07239 A11 2.08256 -0.00009 0.00000 -0.00598 -0.00604 2.07652 A12 1.56258 0.00029 0.00000 0.01830 0.01823 1.58081 A13 1.99392 -0.00021 0.00000 -0.00656 -0.00660 1.98732 A14 2.13604 0.00030 0.00000 0.00540 0.00529 2.14134 A15 1.49914 -0.00006 0.00000 -0.00410 -0.00400 1.49514 A16 1.00379 -0.00036 0.00000 -0.00765 -0.00774 0.99605 A17 1.49332 0.00001 0.00000 0.00227 0.00227 1.49559 A18 2.10140 0.00033 0.00000 0.03798 0.03811 2.13951 A19 1.58518 -0.00003 0.00000 -0.00598 -0.00607 1.57911 A20 1.99149 -0.00011 0.00000 -0.00641 -0.00669 1.98480 A21 2.08335 -0.00008 0.00000 -0.00646 -0.00665 2.07670 A22 2.08239 0.00002 0.00000 -0.00579 -0.00605 2.07634 A23 1.02766 -0.00018 0.00000 -0.03155 -0.03154 0.99612 A24 1.31160 -0.00014 0.00000 -0.03720 -0.03710 1.27450 A25 2.06586 -0.00004 0.00000 -0.00230 -0.00244 2.06342 A26 2.10457 0.00003 0.00000 -0.00225 -0.00234 2.10223 A27 2.06672 -0.00012 0.00000 -0.00357 -0.00370 2.06302 A28 1.56901 0.00000 0.00000 0.01383 0.01378 1.58279 A29 2.12951 0.00044 0.00000 0.00945 0.00936 2.13887 A30 1.50237 -0.00001 0.00000 -0.00683 -0.00677 1.49560 A31 2.07261 0.00004 0.00000 0.00038 0.00025 2.07286 A32 2.08168 -0.00007 0.00000 -0.00547 -0.00550 2.07618 A33 1.99241 -0.00022 0.00000 -0.00527 -0.00530 1.98711 A34 1.00775 -0.00041 0.00000 -0.01027 -0.01036 0.99739 D1 -1.80358 0.00002 0.00000 -0.02328 -0.02322 -1.82680 D2 1.86586 0.00020 0.00000 0.00729 0.00721 1.87306 D3 -0.07630 -0.00006 0.00000 0.00557 0.00553 -0.07077 D4 0.27835 0.00036 0.00000 0.03742 0.03743 0.31577 D5 3.08537 -0.00006 0.00000 0.01669 0.01670 3.10208 D6 2.86809 -0.00001 0.00000 0.00289 0.00294 2.87103 D7 -0.60807 -0.00043 0.00000 -0.01784 -0.01778 -0.62585 D8 -1.17710 0.00006 0.00000 0.00859 0.00852 -1.16857 D9 1.62993 -0.00037 0.00000 -0.01214 -0.01220 1.61773 D10 0.16806 0.00015 0.00000 -0.00998 -0.00995 0.15811 D11 -2.02237 0.00014 0.00000 -0.00851 -0.00842 -2.03079 D12 2.17927 0.00012 0.00000 -0.00577 -0.00563 2.17364 D13 0.16467 0.00018 0.00000 -0.00696 -0.00701 0.15766 D14 -2.02010 0.00004 0.00000 -0.01182 -0.01187 -2.03197 D15 0.59222 0.00069 0.00000 0.03151 0.03150 0.62373 D16 -3.11393 0.00003 0.00000 0.00632 0.00637 -3.10756 D17 -1.62997 0.00013 0.00000 0.01229 0.01226 -1.61771 D18 -2.88340 0.00021 0.00000 0.01052 0.01051 -2.87289 D19 -0.30636 -0.00045 0.00000 -0.01467 -0.01462 -0.32098 D20 1.17760 -0.00035 0.00000 -0.00870 -0.00873 1.16887 D21 -1.85697 -0.00053 0.00000 -0.01666 -0.01664 -1.87360 D22 1.82168 0.00006 0.00000 0.00726 0.00724 1.82893 D23 0.05703 0.00012 0.00000 0.01434 0.01431 0.07135 D24 2.04316 0.00006 0.00000 -0.01532 -0.01527 2.02789 D25 -0.12674 -0.00027 0.00000 -0.03212 -0.03216 -0.15891 D26 -2.15532 -0.00005 0.00000 -0.02271 -0.02271 -2.17803 D27 2.04635 -0.00004 0.00000 -0.01729 -0.01724 2.02912 D28 -0.12629 -0.00028 0.00000 -0.03229 -0.03240 -0.15869 D29 -2.15370 -0.00011 0.00000 -0.02361 -0.02362 -2.17732 D30 -0.07349 -0.00010 0.00000 0.00316 0.00314 -0.07035 D31 0.29887 0.00002 0.00000 0.00096 0.00112 0.29999 D32 -1.80924 -0.00022 0.00000 -0.01639 -0.01641 -1.82565 D33 -1.43687 -0.00010 0.00000 -0.01860 -0.01843 -1.45530 D34 1.85332 0.00013 0.00000 0.02089 0.02082 1.87414 D35 2.22568 0.00025 0.00000 0.01868 0.01880 2.24448 D36 -1.20214 0.00030 0.00000 0.02855 0.02854 -1.17360 D37 1.61315 -0.00019 0.00000 0.00000 0.00000 1.61315 D38 0.28785 0.00029 0.00000 0.02798 0.02797 0.31582 D39 3.10314 -0.00020 0.00000 -0.00057 -0.00057 3.10257 D40 2.88106 -0.00009 0.00000 -0.01124 -0.01122 2.86984 D41 -0.58684 -0.00058 0.00000 -0.03979 -0.03976 -0.62660 D42 -1.61888 0.00005 0.00000 0.00558 0.00555 -1.61333 D43 0.60001 0.00060 0.00000 0.02671 0.02669 0.62670 D44 -3.11021 0.00006 0.00000 0.00539 0.00540 -3.10482 D45 1.19625 -0.00042 0.00000 -0.02275 -0.02275 1.17350 D46 -2.86805 0.00013 0.00000 -0.00162 -0.00161 -2.86966 D47 -0.29508 -0.00042 0.00000 -0.02294 -0.02290 -0.31799 D48 0.05665 0.00013 0.00000 0.01446 0.01450 0.07115 D49 -1.86170 -0.00026 0.00000 -0.01331 -0.01332 -1.87502 D50 1.82067 0.00021 0.00000 0.00715 0.00712 1.82778 Item Value Threshold Converged? Maximum Force 0.001375 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.060399 0.001800 NO RMS Displacement 0.012754 0.001200 NO Predicted change in Energy=-2.535811D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.212503 0.671191 1.584646 2 1 0 2.128278 1.230851 1.647735 3 1 0 1.274136 -0.311840 2.011323 4 6 0 0.003962 1.353402 1.640383 5 1 0 0.007978 2.411930 1.448163 6 6 0 -1.199118 0.668931 1.514937 7 1 0 -1.279768 -0.315869 1.937309 8 1 0 -2.119760 1.225850 1.530007 9 6 0 1.266229 0.090221 -0.351074 10 1 0 2.188698 -0.463385 -0.366379 11 1 0 1.346801 1.076090 -0.770497 12 6 0 0.066203 -0.597819 -0.475864 13 1 0 0.065242 -1.657126 -0.288515 14 6 0 -1.144951 0.081371 -0.413622 15 1 0 -1.207763 1.066852 -0.838127 16 1 0 -2.060885 -0.479743 -0.478841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075101 0.000000 3 H 1.073407 1.800458 0.000000 4 C 1.388917 2.127861 2.126963 0.000000 5 H 2.121245 2.435252 3.056016 1.075847 0.000000 6 C 2.412629 3.377122 2.706529 1.389834 2.121222 7 H 2.703715 3.753795 2.554980 2.126639 3.055886 8 H 3.378551 4.249672 3.756952 2.130410 2.437366 9 C 2.021738 2.457520 2.396379 2.674854 3.195432 10 H 2.459008 2.632631 2.552030 3.478632 4.039250 11 H 2.393466 2.546077 3.109687 2.773529 2.915368 12 C 2.677703 3.479348 2.779745 2.879173 3.572655 13 H 3.200938 4.042968 2.925829 3.575987 4.424539 14 C 3.146197 4.035409 3.447747 2.675257 3.197967 15 H 3.447328 4.163602 4.022435 2.773698 2.917942 16 H 4.037041 4.999755 4.165511 3.480679 4.044171 6 7 8 9 10 6 C 0.000000 7 H 1.074586 0.000000 8 H 1.076089 1.802326 0.000000 9 C 3.145606 3.447275 4.036464 0.000000 10 H 4.037176 4.166413 5.001261 1.075947 0.000000 11 H 3.445387 4.021023 4.163147 1.074405 1.800579 12 C 2.677496 2.777505 3.482488 1.388896 2.129564 13 H 3.203371 2.926143 4.048803 2.121204 2.437242 14 C 2.016804 2.388064 2.457189 2.412007 3.378196 15 H 2.386488 3.101636 2.542652 2.704009 3.755013 16 H 2.457081 2.544559 2.635903 3.377999 4.251103 11 12 13 14 15 11 H 0.000000 12 C 2.128077 0.000000 13 H 3.056987 1.075747 0.000000 14 C 2.706595 1.389989 2.121931 0.000000 15 H 2.555476 2.127288 3.056578 1.074859 0.000000 16 H 3.757394 2.130366 2.437800 1.076122 1.802459 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 -0.979515 1.204341 0.259574 2 1 0 -1.305183 2.122279 -0.195589 3 1 0 -0.827122 1.275551 1.319719 4 6 0 -1.411658 -0.001328 -0.277738 5 1 0 -1.801775 -0.000718 -1.280362 6 6 0 -0.974129 -1.208278 0.254691 7 1 0 -0.820399 -1.279417 1.315841 8 1 0 -1.299477 -2.127387 -0.200672 9 6 0 0.974651 1.206982 -0.258744 10 1 0 1.298507 2.127916 0.193650 11 1 0 0.817849 1.278121 -1.319262 12 6 0 1.413559 0.003097 0.277032 13 1 0 1.808302 0.005413 1.277734 14 6 0 0.977395 -1.205020 -0.254270 15 1 0 0.821844 -1.277349 -1.315352 16 1 0 1.305636 -2.123174 0.201020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915814 4.0350704 2.4722919 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 231.7801709698 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Allyl Fragments\Exercises (b)-(d) v2\TSOptimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000014 0.001483 -0.006274 Ang= 0.74 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) = -231.619314981 A.U. after 11 cycles NFock= 11 Conv=0.60D-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 -0.000775398 0.001052092 0.000113393 2 1 0.000700801 0.000199671 -0.000036221 3 1 -0.000023616 -0.000654571 -0.000070874 4 6 -0.000015644 -0.000103215 0.000070319 5 1 0.000108615 0.000026578 0.000076429 6 6 0.000179816 -0.000861542 -0.000015666 7 1 -0.000200651 0.000306126 0.000172063 8 1 0.000020477 -0.000143641 -0.000179432 9 6 0.000247724 -0.000445487 -0.000598694 10 1 0.000064961 -0.000077509 0.000146433 11 1 -0.000215153 -0.000069079 0.000194599 12 6 0.000047192 0.000317470 0.000248427 13 1 0.000037136 -0.000049883 0.000024211 14 6 -0.000042914 0.000884757 -0.000089414 15 1 -0.000139952 -0.000542612 -0.000152955 16 1 0.000006607 0.000160844 0.000097382 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052092 RMS 0.000347211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000619090 RMS 0.000163707 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05451 0.00677 0.01092 0.01235 0.01512 Eigenvalues --- 0.01662 0.01683 0.01759 0.02000 0.02167 Eigenvalues --- 0.02484 0.02591 0.02816 0.03336 0.03402 Eigenvalues --- 0.04158 0.04568 0.05243 0.06207 0.06840 Eigenvalues --- 0.07776 0.07987 0.08714 0.09643 0.13992 Eigenvalues --- 0.14272 0.14577 0.16731 0.28380 0.30411 Eigenvalues --- 0.31643 0.34673 0.36555 0.38570 0.39083 Eigenvalues --- 0.40147 0.40241 0.40293 0.40900 0.43320 Eigenvalues --- 0.48398 0.54601 Eigenvectors required to have negative eigenvalues: A14 A16 A29 A34 D21 1 0.21863 -0.21650 0.21615 -0.21503 -0.18891 A4 A6 A18 A23 D35 1 -0.18384 0.18160 -0.17299 0.17281 -0.17191 RFO step: Lambda0=1.385998959D-05 Lambda=-1.57660213D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186062 RMS(Int)= 0.00000468 Iteration 2 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03165 0.00062 0.00000 0.00169 0.00169 2.03333 R2 2.02845 0.00058 0.00000 0.00119 0.00118 2.02963 R3 2.62467 -0.00021 0.00000 0.00189 0.00189 2.62657 R4 4.52300 -0.00008 0.00000 -0.00396 -0.00396 4.51903 R5 4.81139 0.00011 0.00000 -0.00285 -0.00285 4.80853 R6 4.52850 0.00001 0.00000 -0.00640 -0.00639 4.52211 R7 2.03306 0.00001 0.00000 0.00002 0.00002 2.03308 R8 2.62641 0.00022 0.00000 -0.00205 -0.00205 2.62436 R9 2.03067 -0.00042 0.00000 -0.00039 -0.00039 2.03028 R10 2.03351 -0.00009 0.00000 -0.00010 -0.00010 2.03341 R11 4.50981 0.00008 0.00000 0.00835 0.00835 4.51816 R12 4.51279 0.00007 0.00000 0.00652 0.00652 4.51931 R13 2.03325 0.00009 0.00000 0.00009 0.00009 2.03333 R14 2.03033 0.00002 0.00000 -0.00063 -0.00063 2.02971 R15 2.62463 -0.00019 0.00000 0.00197 0.00197 2.62660 R16 2.03287 0.00005 0.00000 0.00018 0.00018 2.03305 R17 2.62670 0.00015 0.00000 -0.00228 -0.00228 2.62442 R18 2.03119 -0.00060 0.00000 -0.00072 -0.00072 2.03047 R19 2.03358 -0.00010 0.00000 -0.00014 -0.00014 2.03344 A1 1.98723 0.00000 0.00000 -0.00056 -0.00056 1.98666 A2 2.07503 0.00030 0.00000 0.00134 0.00134 2.07637 A3 2.07583 -0.00020 0.00000 -0.00217 -0.00217 2.07366 A4 2.14461 -0.00025 0.00000 0.00121 0.00121 2.14582 A5 1.57601 0.00019 0.00000 0.00172 0.00172 1.57774 A6 0.99357 0.00011 0.00000 -0.00191 -0.00192 0.99165 A7 2.06333 -0.00009 0.00000 -0.00081 -0.00082 2.06251 A8 2.10330 -0.00005 0.00000 -0.00009 -0.00009 2.10321 A9 2.06197 0.00013 0.00000 0.00120 0.00120 2.06317 A10 2.07239 0.00014 0.00000 0.00276 0.00275 2.07514 A11 2.07652 -0.00003 0.00000 0.00120 0.00119 2.07771 A12 1.58081 -0.00006 0.00000 -0.00103 -0.00103 1.57978 A13 1.98732 -0.00012 0.00000 -0.00032 -0.00033 1.98699 A14 2.14134 0.00017 0.00000 -0.00287 -0.00286 2.13847 A15 1.49514 -0.00012 0.00000 -0.00251 -0.00251 1.49263 A16 0.99605 -0.00022 0.00000 0.00236 0.00236 0.99841 A17 1.49559 -0.00005 0.00000 -0.00342 -0.00342 1.49218 A18 2.13951 0.00002 0.00000 0.00402 0.00402 2.14353 A19 1.57911 -0.00003 0.00000 -0.00008 -0.00008 1.57903 A20 1.98480 0.00011 0.00000 0.00157 0.00157 1.98637 A21 2.07670 0.00012 0.00000 0.00006 0.00006 2.07676 A22 2.07634 -0.00016 0.00000 -0.00194 -0.00194 2.07440 A23 0.99612 0.00012 0.00000 -0.00310 -0.00310 0.99302 A24 1.27450 0.00016 0.00000 -0.00313 -0.00313 1.27137 A25 2.06342 -0.00011 0.00000 -0.00081 -0.00081 2.06261 A26 2.10223 0.00017 0.00000 0.00039 0.00039 2.10261 A27 2.06302 -0.00004 0.00000 0.00043 0.00044 2.06345 A28 1.58279 -0.00018 0.00000 -0.00217 -0.00216 1.58063 A29 2.13887 0.00028 0.00000 -0.00134 -0.00134 2.13753 A30 1.49560 -0.00010 0.00000 -0.00314 -0.00314 1.49246 A31 2.07286 0.00013 0.00000 0.00242 0.00242 2.07528 A32 2.07618 0.00001 0.00000 0.00163 0.00162 2.07780 A33 1.98711 -0.00015 0.00000 -0.00020 -0.00021 1.98690 A34 0.99739 -0.00024 0.00000 0.00154 0.00153 0.99893 D1 -1.82680 0.00019 0.00000 0.00046 0.00046 -1.82634 D2 1.87306 -0.00009 0.00000 0.00241 0.00240 1.87547 D3 -0.07077 0.00002 0.00000 0.00084 0.00084 -0.06993 D4 0.31577 -0.00006 0.00000 0.00060 0.00060 0.31637 D5 3.10208 -0.00005 0.00000 0.00178 0.00178 3.10386 D6 2.87103 0.00012 0.00000 -0.00213 -0.00213 2.86891 D7 -0.62585 0.00013 0.00000 -0.00094 -0.00094 -0.62679 D8 -1.16857 -0.00014 0.00000 -0.00039 -0.00039 -1.16896 D9 1.61773 -0.00013 0.00000 0.00079 0.00079 1.61852 D10 0.15811 -0.00005 0.00000 -0.00195 -0.00194 0.15616 D11 -2.03079 0.00016 0.00000 -0.00111 -0.00111 -2.03190 D12 2.17364 0.00008 0.00000 -0.00121 -0.00121 2.17243 D13 0.15766 -0.00003 0.00000 -0.00169 -0.00169 0.15597 D14 -2.03197 0.00020 0.00000 -0.00103 -0.00103 -2.03300 D15 0.62373 0.00015 0.00000 -0.00132 -0.00132 0.62241 D16 -3.10756 0.00008 0.00000 0.00517 0.00517 -3.10238 D17 -1.61771 -0.00008 0.00000 0.00169 0.00169 -1.61602 D18 -2.87289 0.00011 0.00000 -0.00054 -0.00054 -2.87342 D19 -0.32098 0.00005 0.00000 0.00595 0.00596 -0.31503 D20 1.16887 -0.00012 0.00000 0.00247 0.00247 1.17134 D21 -1.87360 -0.00017 0.00000 0.00238 0.00239 -1.87121 D22 1.82893 -0.00014 0.00000 -0.00421 -0.00421 1.82471 D23 0.07135 0.00001 0.00000 0.00097 0.00096 0.07231 D24 2.02789 0.00014 0.00000 -0.00118 -0.00118 2.02671 D25 -0.15891 -0.00007 0.00000 -0.00254 -0.00254 -0.16145 D26 -2.17803 0.00012 0.00000 0.00018 0.00018 -2.17785 D27 2.02912 0.00008 0.00000 -0.00192 -0.00193 2.02719 D28 -0.15869 -0.00008 0.00000 -0.00267 -0.00267 -0.16136 D29 -2.17732 0.00011 0.00000 -0.00002 -0.00002 -2.17734 D30 -0.07035 -0.00001 0.00000 0.00059 0.00060 -0.06976 D31 0.29999 0.00011 0.00000 0.00214 0.00214 0.30213 D32 -1.82565 -0.00004 0.00000 0.00166 0.00166 -1.82399 D33 -1.45530 0.00008 0.00000 0.00321 0.00321 -1.45209 D34 1.87414 -0.00019 0.00000 0.00212 0.00212 1.87626 D35 2.24448 -0.00007 0.00000 0.00367 0.00367 2.24815 D36 -1.17360 -0.00001 0.00000 0.00328 0.00328 -1.17032 D37 1.61315 0.00002 0.00000 0.00339 0.00339 1.61654 D38 0.31582 -0.00008 0.00000 -0.00068 -0.00068 0.31514 D39 3.10257 -0.00006 0.00000 -0.00057 -0.00057 3.10200 D40 2.86984 0.00007 0.00000 -0.00073 -0.00073 2.86911 D41 -0.62660 0.00009 0.00000 -0.00062 -0.00062 -0.62722 D42 -1.61333 -0.00018 0.00000 -0.00072 -0.00072 -1.61405 D43 0.62670 0.00009 0.00000 -0.00281 -0.00281 0.62388 D44 -3.10482 0.00003 0.00000 0.00413 0.00413 -3.10069 D45 1.17350 -0.00017 0.00000 -0.00086 -0.00086 1.17264 D46 -2.86966 0.00010 0.00000 -0.00295 -0.00295 -2.87261 D47 -0.31799 0.00004 0.00000 0.00399 0.00399 -0.31400 D48 0.07115 0.00002 0.00000 0.00108 0.00108 0.07223 D49 -1.87502 -0.00007 0.00000 0.00318 0.00318 -1.87184 D50 1.82778 -0.00006 0.00000 -0.00396 -0.00396 1.82382 Item Value Threshold Converged? Maximum Force 0.000619 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.009652 0.001800 NO RMS Displacement 0.001861 0.001200 NO Predicted change in Energy=-9.514288D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.212910 0.670615 1.581620 2 1 0 2.130262 1.229428 1.644533 3 1 0 1.273668 -0.312732 2.009270 4 6 0 0.003544 1.353139 1.640521 5 1 0 0.008027 2.411956 1.449832 6 6 0 -1.198734 0.669018 1.517524 7 1 0 -1.280617 -0.316501 1.937452 8 1 0 -2.119853 1.225109 1.530000 9 6 0 1.266551 0.091584 -0.349312 10 1 0 2.189068 -0.462113 -0.361272 11 1 0 1.346195 1.076047 -0.771359 12 6 0 0.065837 -0.597130 -0.475361 13 1 0 0.065325 -1.656188 -0.286054 14 6 0 -1.144615 0.081179 -0.416842 15 1 0 -1.208665 1.066719 -0.840053 16 1 0 -2.061116 -0.479224 -0.478913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075994 0.000000 3 H 1.074034 1.801401 0.000000 4 C 1.389919 2.130316 2.127044 0.000000 5 H 2.121645 2.437244 3.055936 1.075860 0.000000 6 C 2.412497 3.378225 2.705258 1.388750 2.121011 7 H 2.705308 3.756300 2.555297 2.127190 3.056608 8 H 3.378970 4.251660 3.756413 2.130123 2.437807 9 C 2.016594 2.452774 2.392997 2.673227 3.194515 10 H 2.451690 2.624504 2.545533 3.475460 4.036992 11 H 2.391370 2.544567 3.108998 2.774285 2.917025 12 C 2.674719 3.477371 2.777252 2.878261 3.572717 13 H 3.196743 4.039543 2.921211 3.573731 4.423389 14 C 3.146300 4.036404 3.448083 2.677479 3.200871 15 H 3.447524 4.165101 4.022872 2.775740 2.921228 16 H 4.035737 4.999616 4.164079 3.480284 4.044791 6 7 8 9 10 6 C 0.000000 7 H 1.074380 0.000000 8 H 1.076035 1.801914 0.000000 9 C 3.145813 3.447302 4.035396 0.000000 10 H 4.035657 4.164618 4.999042 1.075993 0.000000 11 H 3.446930 4.022063 4.163167 1.074074 1.801262 12 C 2.678406 2.777294 3.481274 1.389939 2.130576 13 H 3.202704 2.924089 4.046594 2.121710 2.437572 14 C 2.022437 2.391516 2.459645 2.412134 3.378120 15 H 2.390906 3.103709 2.544111 2.705256 3.756480 16 H 2.459252 2.544500 2.635134 3.378755 4.251846 11 12 13 14 15 11 H 0.000000 12 C 2.127546 0.000000 13 H 3.056347 1.075844 0.000000 14 C 2.705472 1.388784 2.121203 0.000000 15 H 2.555800 2.127381 3.056826 1.074476 0.000000 16 H 3.756882 2.130222 2.438070 1.076048 1.801953 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 -0.978334 1.203315 0.258380 2 1 0 -1.304350 2.122467 -0.196195 3 1 0 -0.827181 1.273729 1.319391 4 6 0 -1.411577 -0.003580 -0.277882 5 1 0 -1.802700 -0.002833 -1.280127 6 6 0 -0.974991 -1.209177 0.255554 7 1 0 -0.819205 -1.281553 1.316113 8 1 0 -1.296330 -2.129183 -0.200716 9 6 0 0.970958 1.208559 -0.258228 10 1 0 1.290635 2.129977 0.196255 11 1 0 0.817481 1.278643 -1.318967 12 6 0 1.412580 0.004447 0.277508 13 1 0 1.805092 0.007633 1.279189 14 6 0 0.981843 -1.203549 -0.255348 15 1 0 0.825690 -1.277142 -1.315866 16 1 0 1.307992 -2.121831 0.201013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906043 4.0364913 2.4727903 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 231.7876901790 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Allyl Fragments\Exercises (b)-(d) v2\TSOptimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 0.000134 -0.000636 Ang= -0.07 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) = -231.619323666 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 0.000079072 0.000116256 -0.000831460 2 1 0.000011354 0.000004832 0.000158064 3 1 0.000076636 -0.000217104 -0.000025614 4 6 -0.000595928 0.000043748 0.000202493 5 1 -0.000026716 -0.000005283 -0.000001623 6 6 0.000348748 0.000118284 0.000842296 7 1 -0.000004867 0.000151735 0.000009498 8 1 0.000046739 -0.000044987 -0.000124074 9 6 0.000312247 -0.000068188 0.000919661 10 1 -0.000000093 -0.000050898 -0.000272017 11 1 0.000019313 0.000131511 -0.000067448 12 6 -0.000543862 0.000070399 -0.000024416 13 1 -0.000034401 0.000013649 0.000022367 14 6 0.000255316 -0.000070375 -0.000870135 15 1 0.000006173 -0.000234353 -0.000002100 16 1 0.000050267 0.000040775 0.000064508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919661 RMS 0.000299897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375378 RMS 0.000115307 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08119 0.00772 0.00941 0.01180 0.01517 Eigenvalues --- 0.01575 0.01669 0.01706 0.01813 0.02032 Eigenvalues --- 0.02377 0.02605 0.02901 0.03221 0.03714 Eigenvalues --- 0.04127 0.04488 0.05223 0.06291 0.06875 Eigenvalues --- 0.07779 0.07973 0.08698 0.09638 0.13972 Eigenvalues --- 0.14273 0.14565 0.16751 0.28341 0.30283 Eigenvalues --- 0.31340 0.34662 0.36059 0.38566 0.39083 Eigenvalues --- 0.40142 0.40206 0.40276 0.40902 0.43320 Eigenvalues --- 0.48398 0.54593 Eigenvectors required to have negative eigenvalues: A14 A16 R11 A34 A29 1 0.21452 -0.20951 -0.20428 -0.20288 0.20113 R12 D21 R8 R6 D49 1 -0.18997 -0.17165 0.16850 0.16812 -0.16707 RFO step: Lambda0=7.005163506D-06 Lambda=-1.90920298D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00482548 RMS(Int)= 0.00001517 Iteration 2 RMS(Cart)= 0.00001754 RMS(Int)= 0.00000496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00005 0.00000 0.00062 0.00062 2.03396 R2 2.02963 0.00028 0.00000 0.00065 0.00066 2.03029 R3 2.62657 0.00030 0.00000 -0.00092 -0.00092 2.62565 R4 4.51903 -0.00014 0.00000 -0.00202 -0.00201 4.51702 R5 4.80853 -0.00004 0.00000 0.00598 0.00597 4.81451 R6 4.52211 -0.00020 0.00000 -0.01258 -0.01259 4.50952 R7 2.03308 -0.00001 0.00000 -0.00003 -0.00003 2.03305 R8 2.62436 -0.00038 0.00000 0.00089 0.00089 2.62525 R9 2.03028 -0.00020 0.00000 -0.00063 -0.00063 2.02965 R10 2.03341 -0.00006 0.00000 -0.00012 -0.00012 2.03329 R11 4.51816 0.00029 0.00000 0.01191 0.01191 4.53006 R12 4.51931 0.00028 0.00000 0.01051 0.01051 4.52982 R13 2.03333 0.00003 0.00000 0.00005 0.00005 2.03339 R14 2.02971 0.00023 0.00000 0.00135 0.00134 2.03104 R15 2.62660 0.00025 0.00000 -0.00107 -0.00107 2.62553 R16 2.03305 -0.00001 0.00000 0.00000 0.00000 2.03305 R17 2.62442 -0.00036 0.00000 0.00071 0.00071 2.62513 R18 2.03047 -0.00026 0.00000 -0.00087 -0.00087 2.02960 R19 2.03344 -0.00007 0.00000 -0.00015 -0.00015 2.03329 A1 1.98666 0.00000 0.00000 -0.00058 -0.00057 1.98609 A2 2.07637 0.00002 0.00000 0.00200 0.00199 2.07836 A3 2.07366 -0.00010 0.00000 -0.00094 -0.00094 2.07273 A4 2.14582 -0.00001 0.00000 -0.00966 -0.00965 2.13617 A5 1.57774 0.00015 0.00000 0.00562 0.00560 1.58334 A6 0.99165 -0.00001 0.00000 0.00806 0.00806 0.99972 A7 2.06251 0.00002 0.00000 0.00006 0.00006 2.06257 A8 2.10321 -0.00007 0.00000 -0.00028 -0.00029 2.10292 A9 2.06317 0.00004 0.00000 -0.00013 -0.00013 2.06304 A10 2.07514 0.00013 0.00000 0.00169 0.00170 2.07684 A11 2.07771 -0.00004 0.00000 -0.00096 -0.00097 2.07674 A12 1.57978 -0.00001 0.00000 -0.00231 -0.00232 1.57746 A13 1.98699 -0.00002 0.00000 -0.00105 -0.00105 1.98593 A14 2.13847 -0.00018 0.00000 0.00485 0.00485 2.14332 A15 1.49263 0.00004 0.00000 -0.00251 -0.00251 1.49012 A16 0.99841 0.00016 0.00000 -0.00490 -0.00490 0.99351 A17 1.49218 0.00004 0.00000 0.00286 0.00286 1.49504 A18 2.14353 0.00006 0.00000 -0.00235 -0.00236 2.14117 A19 1.57903 0.00007 0.00000 0.00420 0.00420 1.58323 A20 1.98637 0.00000 0.00000 0.00027 0.00027 1.98664 A21 2.07676 0.00003 0.00000 0.00040 0.00039 2.07716 A22 2.07440 -0.00012 0.00000 -0.00307 -0.00307 2.07132 A23 0.99302 -0.00004 0.00000 0.00341 0.00341 0.99643 A24 1.27137 -0.00002 0.00000 0.00407 0.00406 1.27542 A25 2.06261 -0.00001 0.00000 0.00008 0.00008 2.06269 A26 2.10261 0.00003 0.00000 -0.00021 -0.00021 2.10240 A27 2.06345 -0.00002 0.00000 -0.00052 -0.00052 2.06293 A28 1.58063 -0.00007 0.00000 -0.00371 -0.00372 1.57690 A29 2.13753 -0.00013 0.00000 0.00599 0.00599 2.14352 A30 1.49246 0.00006 0.00000 -0.00119 -0.00118 1.49128 A31 2.07528 0.00015 0.00000 0.00192 0.00192 2.07719 A32 2.07780 -0.00004 0.00000 -0.00111 -0.00111 2.07669 A33 1.98690 -0.00004 0.00000 -0.00170 -0.00170 1.98520 A34 0.99893 0.00015 0.00000 -0.00553 -0.00553 0.99340 D1 -1.82634 -0.00005 0.00000 -0.00101 -0.00101 -1.82735 D2 1.87547 0.00010 0.00000 -0.00250 -0.00250 1.87296 D3 -0.06993 -0.00001 0.00000 -0.00169 -0.00168 -0.07161 D4 0.31637 0.00016 0.00000 0.00307 0.00307 0.31944 D5 3.10386 0.00013 0.00000 0.00192 0.00192 3.10578 D6 2.86891 -0.00001 0.00000 0.00375 0.00375 2.87266 D7 -0.62679 -0.00004 0.00000 0.00260 0.00260 -0.62419 D8 -1.16896 0.00003 0.00000 -0.00453 -0.00453 -1.17349 D9 1.61852 0.00000 0.00000 -0.00567 -0.00568 1.61284 D10 0.15616 0.00000 0.00000 0.00373 0.00372 0.15988 D11 -2.03190 0.00003 0.00000 0.00496 0.00498 -2.02692 D12 2.17243 0.00006 0.00000 0.00609 0.00609 2.17852 D13 0.15597 0.00001 0.00000 0.00435 0.00436 0.16033 D14 -2.03300 0.00008 0.00000 0.00604 0.00605 -2.02695 D15 0.62241 0.00000 0.00000 0.00563 0.00563 0.62804 D16 -3.10238 0.00012 0.00000 0.00469 0.00470 -3.09769 D17 -1.61602 0.00016 0.00000 0.00056 0.00057 -1.61545 D18 -2.87342 -0.00003 0.00000 0.00452 0.00452 -2.86891 D19 -0.31503 0.00008 0.00000 0.00358 0.00358 -0.31145 D20 1.17134 0.00013 0.00000 -0.00055 -0.00054 1.17079 D21 -1.87121 0.00003 0.00000 -0.00382 -0.00381 -1.87503 D22 1.82471 -0.00007 0.00000 -0.00289 -0.00289 1.82182 D23 0.07231 -0.00001 0.00000 -0.00157 -0.00156 0.07074 D24 2.02671 0.00007 0.00000 0.00560 0.00559 2.03230 D25 -0.16145 -0.00001 0.00000 0.00301 0.00301 -0.15844 D26 -2.17785 0.00003 0.00000 0.00491 0.00491 -2.17294 D27 2.02719 0.00006 0.00000 0.00521 0.00520 2.03239 D28 -0.16136 -0.00002 0.00000 0.00291 0.00291 -0.15845 D29 -2.17734 0.00002 0.00000 0.00445 0.00445 -2.17289 D30 -0.06976 -0.00002 0.00000 -0.00220 -0.00221 -0.07197 D31 0.30213 -0.00001 0.00000 -0.00390 -0.00390 0.29824 D32 -1.82399 -0.00011 0.00000 -0.00483 -0.00483 -1.82882 D33 -1.45209 -0.00010 0.00000 -0.00653 -0.00652 -1.45861 D34 1.87626 0.00002 0.00000 -0.00086 -0.00087 1.87539 D35 2.24815 0.00003 0.00000 -0.00255 -0.00255 2.24560 D36 -1.17032 0.00006 0.00000 0.00039 0.00038 -1.16994 D37 1.61654 0.00005 0.00000 -0.00175 -0.00176 1.61478 D38 0.31514 0.00014 0.00000 0.00597 0.00597 0.32111 D39 3.10200 0.00013 0.00000 0.00384 0.00383 3.10583 D40 2.86911 -0.00001 0.00000 0.00167 0.00168 2.87078 D41 -0.62722 -0.00002 0.00000 -0.00047 -0.00046 -0.62768 D42 -1.61405 0.00011 0.00000 -0.00215 -0.00214 -1.61619 D43 0.62388 -0.00004 0.00000 0.00343 0.00343 0.62731 D44 -3.10069 0.00008 0.00000 0.00123 0.00124 -3.09945 D45 1.17264 0.00010 0.00000 -0.00416 -0.00416 1.16848 D46 -2.87261 -0.00004 0.00000 0.00141 0.00141 -2.87120 D47 -0.31400 0.00008 0.00000 -0.00078 -0.00078 -0.31478 D48 0.07223 0.00000 0.00000 -0.00148 -0.00147 0.07076 D49 -1.87184 0.00008 0.00000 -0.00285 -0.00285 -1.87469 D50 1.82382 -0.00003 0.00000 -0.00088 -0.00088 1.82294 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.016314 0.001800 NO RMS Displacement 0.004826 0.001200 NO Predicted change in Energy=-6.057219D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.213826 0.676916 1.581447 2 1 0 2.130186 1.237711 1.646766 3 1 0 1.277528 -0.308448 2.004886 4 6 0 0.001982 1.353813 1.642808 5 1 0 0.001527 2.412899 1.453676 6 6 0 -1.197614 0.664218 1.518836 7 1 0 -1.278048 -0.320418 1.940255 8 1 0 -2.120492 1.217308 1.528972 9 6 0 1.267659 0.086000 -0.348604 10 1 0 2.188335 -0.470746 -0.363197 11 1 0 1.348778 1.070369 -0.772390 12 6 0 0.064753 -0.597545 -0.475633 13 1 0 0.059251 -1.656221 -0.284280 14 6 0 -1.143154 0.086143 -0.418241 15 1 0 -1.205413 1.070326 -0.843708 16 1 0 -2.061317 -0.471419 -0.480006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076323 0.000000 3 H 1.074384 1.801633 0.000000 4 C 1.389432 2.131372 2.126319 0.000000 5 H 2.121234 2.439168 3.055772 1.075842 0.000000 6 C 2.412286 3.379276 2.703452 1.389222 2.121337 7 H 2.707925 3.758984 2.556421 2.128380 3.056975 8 H 3.378233 4.252359 3.755126 2.129903 2.436816 9 C 2.019202 2.460059 2.386337 2.678621 3.204023 10 H 2.459357 2.638590 2.542387 3.483276 4.049515 11 H 2.390306 2.547728 3.101528 2.779817 2.927942 12 C 2.678842 3.484071 2.776216 2.880890 3.576172 13 H 3.202734 4.048771 2.922494 3.574528 4.425106 14 C 3.146922 4.037960 3.447746 2.676985 3.198150 15 H 3.448023 4.166137 4.022499 2.778656 2.921846 16 H 4.036685 5.001298 4.165230 3.477789 4.039028 6 7 8 9 10 6 C 0.000000 7 H 1.074045 0.000000 8 H 1.075972 1.800963 0.000000 9 C 3.146305 3.447416 4.035433 0.000000 10 H 4.036687 4.164649 4.999582 1.076022 0.000000 11 H 3.449461 4.024046 4.165776 1.074782 1.802035 12 C 2.676475 2.777846 3.476698 1.389372 2.130333 13 H 3.196150 2.919125 4.036872 2.121255 2.438150 14 C 2.022227 2.397079 2.454865 2.411819 3.378162 15 H 2.397206 3.112859 2.547270 2.707418 3.758100 16 H 2.455815 2.548328 2.625128 3.377879 4.251257 11 12 13 14 15 11 H 0.000000 12 C 2.125728 0.000000 13 H 3.055393 1.075845 0.000000 14 C 2.702564 1.389159 2.121216 0.000000 15 H 2.555186 2.128519 3.057187 1.074018 0.000000 16 H 3.753845 2.129813 2.436981 1.075971 1.800508 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 -0.980503 1.204573 0.252813 2 1 0 -1.309103 2.122962 -0.202221 3 1 0 -0.824624 1.277774 1.313306 4 6 0 -1.413621 -0.004522 -0.277301 5 1 0 -1.806300 -0.008487 -1.278911 6 6 0 -0.973969 -1.207693 0.260310 7 1 0 -0.819944 -1.278631 1.320883 8 1 0 -1.292291 -2.129357 -0.194578 9 6 0 0.974271 1.208904 -0.253167 10 1 0 1.298253 2.128249 0.202534 11 1 0 0.822418 1.280467 -1.314759 12 6 0 1.413290 0.002353 0.277729 13 1 0 1.803730 0.000420 1.280223 14 6 0 0.980090 -1.202898 -0.260297 15 1 0 0.826588 -1.274709 -1.320860 16 1 0 1.303931 -2.122996 0.193862 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915821 4.0309320 2.4707537 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 231.7351214706 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Allyl Fragments\Exercises (b)-(d) v2\TSOptimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000014 0.000239 Ang= 0.03 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) = -231.619308420 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 0.000203275 -0.001010015 0.000149108 2 1 -0.000266925 -0.000081026 -0.000254237 3 1 0.000124205 0.000186255 0.000323123 4 6 -0.000147355 -0.000056429 -0.000296597 5 1 -0.000076596 0.000003989 -0.000007035 6 6 -0.000088949 0.000915727 -0.000203462 7 1 0.000198213 -0.000228441 -0.000262847 8 1 -0.000014492 0.000076087 0.000250656 9 6 0.000116012 0.001159442 -0.000623708 10 1 -0.000000829 0.000071319 0.000245481 11 1 0.000225278 -0.000325058 0.000082948 12 6 -0.000245117 0.000117380 0.000414275 13 1 -0.000085734 -0.000023028 -0.000058493 14 6 -0.000182402 -0.000975971 0.000106686 15 1 0.000261876 0.000264024 0.000249677 16 1 -0.000020460 -0.000094254 -0.000115573 ------------------------------------------------------------------- Cartesian Forces: Max 0.001159442 RMS 0.000355592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000516892 RMS 0.000166652 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08313 0.00732 0.00910 0.01160 0.01532 Eigenvalues --- 0.01635 0.01704 0.01787 0.02013 0.02219 Eigenvalues --- 0.02430 0.02644 0.02925 0.03263 0.03743 Eigenvalues --- 0.04338 0.05189 0.06053 0.06298 0.06882 Eigenvalues --- 0.07796 0.07962 0.08733 0.09685 0.14036 Eigenvalues --- 0.14265 0.14574 0.16761 0.28386 0.30247 Eigenvalues --- 0.31360 0.34715 0.36893 0.38567 0.39083 Eigenvalues --- 0.40147 0.40228 0.40279 0.40908 0.43322 Eigenvalues --- 0.48399 0.54594 Eigenvectors required to have negative eigenvalues: R11 R12 R6 A14 A16 1 -0.26180 -0.23753 0.22394 0.19796 -0.19194 A34 A29 R8 A18 R17 1 -0.18087 0.17733 0.16656 -0.16422 0.16417 RFO step: Lambda0=3.184970683D-06 Lambda=-3.17637106D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00314996 RMS(Int)= 0.00000707 Iteration 2 RMS(Cart)= 0.00000816 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03396 -0.00019 0.00000 -0.00056 -0.00056 2.03340 R2 2.03029 -0.00036 0.00000 -0.00013 -0.00013 2.03017 R3 2.62565 0.00027 0.00000 -0.00007 -0.00007 2.62558 R4 4.51702 0.00010 0.00000 0.00105 0.00106 4.51808 R5 4.81451 -0.00022 0.00000 -0.00672 -0.00673 4.80778 R6 4.50952 0.00023 0.00000 0.01189 0.01188 4.52140 R7 2.03305 0.00001 0.00000 0.00001 0.00001 2.03306 R8 2.62525 -0.00031 0.00000 -0.00005 -0.00005 2.62520 R9 2.02965 0.00033 0.00000 0.00017 0.00017 2.02983 R10 2.03329 0.00005 0.00000 0.00001 0.00001 2.03331 R11 4.53006 -0.00019 0.00000 -0.01017 -0.01017 4.51989 R12 4.52982 -0.00021 0.00000 -0.00880 -0.00880 4.52103 R13 2.03339 -0.00004 0.00000 0.00000 0.00000 2.03339 R14 2.03104 -0.00052 0.00000 -0.00089 -0.00090 2.03015 R15 2.62553 0.00040 0.00000 0.00007 0.00007 2.62560 R16 2.03305 0.00001 0.00000 0.00001 0.00001 2.03306 R17 2.62513 -0.00027 0.00000 0.00012 0.00013 2.62526 R18 2.02960 0.00035 0.00000 0.00033 0.00033 2.02993 R19 2.03329 0.00007 0.00000 0.00005 0.00005 2.03334 A1 1.98609 -0.00001 0.00000 0.00063 0.00064 1.98673 A2 2.07836 -0.00020 0.00000 -0.00125 -0.00125 2.07711 A3 2.07273 0.00020 0.00000 0.00112 0.00112 2.07384 A4 2.13617 0.00024 0.00000 0.00633 0.00634 2.14250 A5 1.58334 -0.00018 0.00000 -0.00389 -0.00390 1.57944 A6 0.99972 -0.00027 0.00000 -0.00490 -0.00490 0.99481 A7 2.06257 0.00005 0.00000 0.00021 0.00021 2.06279 A8 2.10292 0.00007 0.00000 -0.00002 -0.00002 2.10290 A9 2.06304 -0.00009 0.00000 -0.00011 -0.00011 2.06293 A10 2.07684 -0.00025 0.00000 -0.00220 -0.00220 2.07464 A11 2.07674 0.00011 0.00000 0.00032 0.00031 2.07706 A12 1.57746 0.00013 0.00000 0.00190 0.00190 1.57936 A13 1.98593 0.00011 0.00000 0.00060 0.00060 1.98653 A14 2.14332 -0.00015 0.00000 -0.00184 -0.00184 2.14148 A15 1.49012 0.00014 0.00000 0.00264 0.00264 1.49276 A16 0.99351 0.00016 0.00000 0.00200 0.00200 0.99551 A17 1.49504 -0.00013 0.00000 -0.00135 -0.00135 1.49368 A18 2.14117 0.00024 0.00000 -0.00108 -0.00108 2.14010 A19 1.58323 -0.00027 0.00000 -0.00368 -0.00368 1.57955 A20 1.98664 -0.00010 0.00000 -0.00027 -0.00028 1.98636 A21 2.07716 -0.00008 0.00000 -0.00003 -0.00004 2.07712 A22 2.07132 0.00024 0.00000 0.00361 0.00361 2.07493 A23 0.99643 -0.00022 0.00000 -0.00014 -0.00015 0.99629 A24 1.27542 -0.00021 0.00000 -0.00035 -0.00036 1.27506 A25 2.06269 0.00005 0.00000 0.00008 0.00008 2.06277 A26 2.10240 0.00009 0.00000 0.00081 0.00081 2.10321 A27 2.06293 -0.00012 0.00000 0.00003 0.00003 2.06296 A28 1.57690 0.00015 0.00000 0.00255 0.00255 1.57945 A29 2.14352 -0.00015 0.00000 -0.00293 -0.00293 2.14060 A30 1.49128 0.00008 0.00000 0.00200 0.00201 1.49329 A31 2.07719 -0.00029 0.00000 -0.00200 -0.00200 2.07519 A32 2.07669 0.00014 0.00000 0.00030 0.00030 2.07699 A33 1.98520 0.00015 0.00000 0.00098 0.00098 1.98618 A34 0.99340 0.00015 0.00000 0.00262 0.00262 0.99602 D1 -1.82735 0.00002 0.00000 0.00162 0.00162 -1.82573 D2 1.87296 0.00010 0.00000 0.00118 0.00118 1.87414 D3 -0.07161 -0.00001 0.00000 0.00051 0.00051 -0.07110 D4 0.31944 -0.00006 0.00000 -0.00289 -0.00289 0.31655 D5 3.10578 0.00000 0.00000 -0.00266 -0.00266 3.10311 D6 2.87266 -0.00008 0.00000 -0.00177 -0.00177 2.87089 D7 -0.62419 -0.00002 0.00000 -0.00154 -0.00154 -0.62573 D8 -1.17349 0.00018 0.00000 0.00373 0.00373 -1.16976 D9 1.61284 0.00024 0.00000 0.00397 0.00396 1.61681 D10 0.15988 0.00008 0.00000 -0.00115 -0.00115 0.15873 D11 -2.02692 -0.00015 0.00000 -0.00245 -0.00244 -2.02937 D12 2.17852 -0.00007 0.00000 -0.00329 -0.00329 2.17523 D13 0.16033 0.00008 0.00000 -0.00181 -0.00181 0.15852 D14 -2.02695 -0.00013 0.00000 -0.00299 -0.00299 -2.02993 D15 0.62804 -0.00013 0.00000 -0.00299 -0.00299 0.62504 D16 -3.09769 -0.00016 0.00000 -0.00517 -0.00517 -3.10285 D17 -1.61545 0.00007 0.00000 -0.00110 -0.00110 -1.61655 D18 -2.86891 -0.00005 0.00000 -0.00270 -0.00270 -2.87160 D19 -0.31145 -0.00007 0.00000 -0.00487 -0.00487 -0.31632 D20 1.17079 0.00016 0.00000 -0.00081 -0.00081 1.16999 D21 -1.87503 0.00014 0.00000 0.00139 0.00139 -1.87364 D22 1.82182 0.00016 0.00000 0.00348 0.00348 1.82530 D23 0.07074 -0.00003 0.00000 0.00060 0.00060 0.07135 D24 2.03230 -0.00019 0.00000 -0.00311 -0.00311 2.02919 D25 -0.15844 0.00009 0.00000 -0.00095 -0.00095 -0.15939 D26 -2.17294 -0.00010 0.00000 -0.00306 -0.00306 -2.17599 D27 2.03239 -0.00024 0.00000 -0.00275 -0.00276 2.02964 D28 -0.15845 0.00009 0.00000 -0.00085 -0.00086 -0.15931 D29 -2.17289 -0.00011 0.00000 -0.00275 -0.00275 -2.17564 D30 -0.07197 -0.00002 0.00000 0.00105 0.00104 -0.07092 D31 0.29824 -0.00002 0.00000 0.00185 0.00185 0.30008 D32 -1.82882 0.00009 0.00000 0.00365 0.00364 -1.82517 D33 -1.45861 0.00008 0.00000 0.00444 0.00445 -1.45417 D34 1.87539 0.00001 0.00000 -0.00195 -0.00196 1.87343 D35 2.24560 0.00000 0.00000 -0.00115 -0.00116 2.24444 D36 -1.16994 0.00016 0.00000 -0.00214 -0.00215 -1.17208 D37 1.61478 0.00021 0.00000 0.00074 0.00073 1.61552 D38 0.32111 -0.00013 0.00000 -0.00574 -0.00574 0.31538 D39 3.10583 -0.00008 0.00000 -0.00285 -0.00286 3.10298 D40 2.87078 -0.00005 0.00000 0.00016 0.00017 2.87095 D41 -0.62768 0.00000 0.00000 0.00304 0.00305 -0.62464 D42 -1.61619 0.00007 0.00000 0.00061 0.00062 -1.61557 D43 0.62731 -0.00014 0.00000 -0.00206 -0.00206 0.62525 D44 -3.09945 -0.00009 0.00000 -0.00309 -0.00309 -3.10253 D45 1.16848 0.00016 0.00000 0.00350 0.00351 1.17199 D46 -2.87120 -0.00005 0.00000 0.00083 0.00083 -2.87037 D47 -0.31478 -0.00001 0.00000 -0.00019 -0.00019 -0.31497 D48 0.07076 -0.00003 0.00000 0.00052 0.00052 0.07128 D49 -1.87469 0.00015 0.00000 0.00109 0.00109 -1.87360 D50 1.82294 0.00010 0.00000 0.00222 0.00222 1.82516 Item Value Threshold Converged? Maximum Force 0.000517 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.009716 0.001800 NO RMS Displacement 0.003151 0.001200 NO Predicted change in Energy=-1.430232D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.212881 0.673022 1.582414 2 1 0 2.129822 1.232569 1.645361 3 1 0 1.274820 -0.311162 2.008682 4 6 0 0.002931 1.353459 1.641105 5 1 0 0.005518 2.412239 1.450254 6 6 0 -1.198441 0.667041 1.517014 7 1 0 -1.279034 -0.317642 1.938530 8 1 0 -2.120173 1.221999 1.529843 9 6 0 1.267144 0.089193 -0.350196 10 1 0 2.188833 -0.465911 -0.363330 11 1 0 1.348242 1.074490 -0.770615 12 6 0 0.065464 -0.596971 -0.475075 13 1 0 0.062963 -1.656061 -0.285932 14 6 0 -1.144408 0.083245 -0.416222 15 1 0 -1.207581 1.067873 -0.840965 16 1 0 -2.061196 -0.476478 -0.479281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076029 0.000000 3 H 1.074318 1.801704 0.000000 4 C 1.389395 2.130329 2.126918 0.000000 5 H 2.121336 2.437695 3.056122 1.075847 0.000000 6 C 2.412216 3.378407 2.704744 1.389195 2.121247 7 H 2.705156 3.756249 2.554826 2.127081 3.056262 8 H 3.378370 4.251578 3.755775 2.130077 2.437533 9 C 2.019599 2.456374 2.392623 2.676170 3.198416 10 H 2.456740 2.631189 2.546725 3.479373 4.042240 11 H 2.390866 2.544169 3.106430 2.775622 2.919715 12 C 2.676323 3.479230 2.777278 2.878594 3.572930 13 H 3.199633 4.043017 2.922773 3.574114 4.423654 14 C 3.146298 4.036292 3.447953 2.676271 3.198480 15 H 3.447798 4.164998 4.023002 2.776251 2.920379 16 H 4.036275 4.999958 4.164888 3.479271 4.042165 6 7 8 9 10 6 C 0.000000 7 H 1.074138 0.000000 8 H 1.075980 1.801398 0.000000 9 C 3.146346 3.447724 4.036299 0.000000 10 H 4.036446 4.164930 5.000068 1.076022 0.000000 11 H 3.447441 4.022446 4.164584 1.074308 1.801474 12 C 2.676490 2.776902 3.479275 1.389406 2.130343 13 H 3.199775 2.922423 4.043063 2.121342 2.437575 14 C 2.020183 2.392424 2.456837 2.412463 3.378590 15 H 2.391822 3.106501 2.545056 2.706092 3.757162 16 H 2.457067 2.546138 2.631518 3.378534 4.251623 11 12 13 14 15 11 H 0.000000 12 C 2.127591 0.000000 13 H 3.056594 1.075850 0.000000 14 C 2.705820 1.389226 2.121299 0.000000 15 H 2.556800 2.127493 3.056496 1.074193 0.000000 16 H 3.756945 2.130074 2.437386 1.075995 1.801248 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 -0.976776 1.206034 0.256781 2 1 0 -1.300638 2.125700 -0.198372 3 1 0 -0.823780 1.277138 1.317769 4 6 0 -1.412147 -0.000223 -0.277835 5 1 0 -1.803157 -0.000252 -1.280111 6 6 0 -0.976786 -1.206182 0.256943 7 1 0 -0.822959 -1.277688 1.317601 8 1 0 -1.300427 -2.125878 -0.198193 9 6 0 0.976476 1.206391 -0.256626 10 1 0 1.300452 2.126035 0.198476 11 1 0 0.821405 1.278432 -1.317240 12 6 0 1.412367 0.000103 0.277527 13 1 0 1.804997 0.000171 1.279174 14 6 0 0.976977 -1.206073 -0.256817 15 1 0 0.822419 -1.278367 -1.317371 16 1 0 1.301030 -2.125588 0.198427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906850 4.0352167 2.4722457 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 231.7748198158 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Allyl Fragments\Exercises (b)-(d) v2\TSOptimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000037 -0.000002 0.001151 Ang= -0.13 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) = -231.619322185 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 -0.000045362 -0.000051916 0.000060083 2 1 -0.000022938 -0.000022480 0.000009041 3 1 0.000072990 0.000021200 -0.000063096 4 6 0.000023630 0.000037729 0.000000746 5 1 -0.000014525 0.000009754 0.000017759 6 6 0.000013887 0.000144576 0.000090953 7 1 -0.000013279 -0.000083568 0.000002030 8 1 -0.000013259 0.000001567 -0.000012278 9 6 -0.000004210 0.000081022 0.000098472 10 1 -0.000026757 -0.000004450 -0.000003466 11 1 -0.000021264 -0.000079802 -0.000062127 12 6 0.000024553 0.000027006 -0.000093412 13 1 -0.000009573 0.000011209 0.000017394 14 6 -0.000010688 -0.000104650 -0.000063357 15 1 0.000047278 0.000029467 -0.000013025 16 1 -0.000000483 -0.000016664 0.000014285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144576 RMS 0.000049121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079224 RMS 0.000022713 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07491 0.00590 0.01085 0.01200 0.01535 Eigenvalues --- 0.01678 0.01707 0.01809 0.01976 0.02321 Eigenvalues --- 0.02435 0.02641 0.02985 0.03241 0.03790 Eigenvalues --- 0.04353 0.05403 0.05894 0.06495 0.06954 Eigenvalues --- 0.07840 0.07975 0.08740 0.09672 0.14047 Eigenvalues --- 0.14278 0.14572 0.16860 0.28393 0.30255 Eigenvalues --- 0.31469 0.34755 0.36968 0.38569 0.39083 Eigenvalues --- 0.40148 0.40234 0.40291 0.40940 0.43374 Eigenvalues --- 0.48403 0.54609 Eigenvectors required to have negative eigenvalues: R11 R12 R6 A14 A16 1 -0.24978 -0.23400 0.21516 0.19562 -0.19132 A34 A29 R4 R8 D49 1 -0.18414 0.18221 0.17264 0.16583 -0.16264 RFO step: Lambda0=1.116362745D-07 Lambda=-6.76719745D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048127 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03340 -0.00004 0.00000 -0.00014 -0.00014 2.03326 R2 2.03017 -0.00003 0.00000 -0.00021 -0.00021 2.02996 R3 2.62558 0.00002 0.00000 -0.00009 -0.00009 2.62548 R4 4.51808 0.00002 0.00000 0.00193 0.00193 4.52002 R5 4.80778 0.00003 0.00000 0.00145 0.00145 4.80923 R6 4.52140 -0.00002 0.00000 -0.00116 -0.00116 4.52024 R7 2.03306 0.00001 0.00000 0.00001 0.00001 2.03307 R8 2.62520 -0.00001 0.00000 0.00021 0.00021 2.62541 R9 2.02983 0.00008 0.00000 0.00017 0.00017 2.03000 R10 2.03331 0.00001 0.00000 0.00003 0.00003 2.03334 R11 4.51989 0.00004 0.00000 0.00046 0.00047 4.52035 R12 4.52103 0.00004 0.00000 -0.00046 -0.00046 4.52056 R13 2.03339 -0.00002 0.00000 -0.00005 -0.00005 2.03334 R14 2.03015 -0.00006 0.00000 -0.00007 -0.00007 2.03008 R15 2.62560 -0.00002 0.00000 -0.00025 -0.00025 2.62535 R16 2.03306 -0.00001 0.00000 -0.00001 -0.00001 2.03305 R17 2.62526 -0.00004 0.00000 0.00003 0.00003 2.62529 R18 2.02993 0.00004 0.00000 0.00011 0.00011 2.03004 R19 2.03334 0.00001 0.00000 -0.00001 -0.00001 2.03333 A1 1.98673 -0.00002 0.00000 -0.00020 -0.00020 1.98653 A2 2.07711 -0.00003 0.00000 -0.00010 -0.00010 2.07701 A3 2.07384 0.00006 0.00000 0.00125 0.00125 2.07509 A4 2.14250 -0.00003 0.00000 -0.00166 -0.00166 2.14084 A5 1.57944 -0.00001 0.00000 -0.00003 -0.00003 1.57940 A6 0.99481 0.00002 0.00000 0.00120 0.00120 0.99601 A7 2.06279 0.00002 0.00000 -0.00004 -0.00004 2.06275 A8 2.10290 -0.00001 0.00000 0.00033 0.00033 2.10323 A9 2.06293 -0.00001 0.00000 -0.00016 -0.00016 2.06277 A10 2.07464 0.00001 0.00000 0.00009 0.00009 2.07473 A11 2.07706 0.00001 0.00000 0.00003 0.00003 2.07709 A12 1.57936 0.00001 0.00000 -0.00020 -0.00020 1.57915 A13 1.98653 0.00000 0.00000 -0.00007 -0.00007 1.98647 A14 2.14148 -0.00005 0.00000 -0.00035 -0.00035 2.14114 A15 1.49276 0.00002 0.00000 0.00050 0.00050 1.49327 A16 0.99551 0.00004 0.00000 0.00024 0.00024 0.99575 A17 1.49368 -0.00001 0.00000 -0.00071 -0.00071 1.49298 A18 2.14010 0.00001 0.00000 0.00051 0.00051 2.14060 A19 1.57955 0.00002 0.00000 0.00047 0.00047 1.58001 A20 1.98636 0.00001 0.00000 0.00018 0.00018 1.98654 A21 2.07712 -0.00001 0.00000 -0.00011 -0.00011 2.07701 A22 2.07493 -0.00001 0.00000 -0.00027 -0.00027 2.07467 A23 0.99629 0.00000 0.00000 -0.00017 -0.00017 0.99612 A24 1.27506 -0.00001 0.00000 -0.00021 -0.00021 1.27485 A25 2.06277 0.00001 0.00000 0.00013 0.00013 2.06290 A26 2.10321 -0.00001 0.00000 -0.00027 -0.00027 2.10293 A27 2.06296 0.00000 0.00000 -0.00001 -0.00001 2.06296 A28 1.57945 0.00003 0.00000 0.00023 0.00023 1.57968 A29 2.14060 -0.00003 0.00000 0.00037 0.00037 2.14096 A30 1.49329 0.00000 0.00000 0.00000 0.00000 1.49329 A31 2.07519 -0.00003 0.00000 -0.00077 -0.00077 2.07442 A32 2.07699 0.00001 0.00000 0.00012 0.00012 2.07711 A33 1.98618 0.00003 0.00000 0.00037 0.00037 1.98655 A34 0.99602 0.00004 0.00000 -0.00017 -0.00017 0.99585 D1 -1.82573 0.00002 0.00000 0.00091 0.00091 -1.82482 D2 1.87414 0.00001 0.00000 -0.00068 -0.00068 1.87346 D3 -0.07110 0.00000 0.00000 -0.00036 -0.00036 -0.07146 D4 0.31655 0.00000 0.00000 -0.00121 -0.00121 0.31534 D5 3.10311 -0.00001 0.00000 -0.00083 -0.00083 3.10228 D6 2.87089 0.00001 0.00000 0.00046 0.00046 2.87135 D7 -0.62573 0.00000 0.00000 0.00084 0.00084 -0.62489 D8 -1.16976 -0.00001 0.00000 -0.00104 -0.00104 -1.17079 D9 1.61681 -0.00002 0.00000 -0.00066 -0.00066 1.61615 D10 0.15873 0.00001 0.00000 0.00092 0.00092 0.15965 D11 -2.02937 -0.00005 0.00000 0.00013 0.00013 -2.02924 D12 2.17523 0.00002 0.00000 0.00097 0.00097 2.17620 D13 0.15852 0.00001 0.00000 0.00111 0.00111 0.15963 D14 -2.02993 0.00000 0.00000 0.00084 0.00084 -2.02909 D15 0.62504 -0.00001 0.00000 -0.00016 -0.00016 0.62488 D16 -3.10285 0.00002 0.00000 -0.00009 -0.00009 -3.10295 D17 -1.61655 0.00004 0.00000 0.00037 0.00037 -1.61618 D18 -2.87160 -0.00002 0.00000 0.00024 0.00024 -2.87137 D19 -0.31632 0.00001 0.00000 0.00031 0.00031 -0.31601 D20 1.16999 0.00004 0.00000 0.00077 0.00077 1.17075 D21 -1.87364 0.00002 0.00000 0.00014 0.00014 -1.87350 D22 1.82530 -0.00001 0.00000 0.00005 0.00005 1.82535 D23 0.07135 0.00000 0.00000 -0.00037 -0.00037 0.07098 D24 2.02919 0.00000 0.00000 0.00060 0.00060 2.02979 D25 -0.15939 0.00001 0.00000 0.00081 0.00081 -0.15858 D26 -2.17599 0.00000 0.00000 0.00063 0.00063 -2.17537 D27 2.02964 -0.00002 0.00000 0.00011 0.00011 2.02975 D28 -0.15931 0.00001 0.00000 0.00075 0.00075 -0.15856 D29 -2.17564 -0.00002 0.00000 0.00021 0.00021 -2.17543 D30 -0.07092 0.00000 0.00000 -0.00052 -0.00052 -0.07144 D31 0.30008 -0.00001 0.00000 -0.00070 -0.00070 0.29938 D32 -1.82517 0.00000 0.00000 -0.00001 -0.00001 -1.82519 D33 -1.45417 0.00000 0.00000 -0.00020 -0.00020 -1.45436 D34 1.87343 0.00003 0.00000 0.00035 0.00035 1.87378 D35 2.24444 0.00003 0.00000 0.00017 0.00017 2.24461 D36 -1.17208 0.00002 0.00000 0.00071 0.00071 -1.17137 D37 1.61552 0.00000 0.00000 0.00024 0.00024 1.61576 D38 0.31538 0.00002 0.00000 0.00017 0.00017 0.31555 D39 3.10298 0.00000 0.00000 -0.00030 -0.00030 3.10268 D40 2.87095 -0.00001 0.00000 -0.00012 -0.00012 2.87083 D41 -0.62464 -0.00002 0.00000 -0.00060 -0.00060 -0.62523 D42 -1.61557 0.00002 0.00000 -0.00021 -0.00021 -1.61578 D43 0.62525 -0.00001 0.00000 0.00006 0.00006 0.62531 D44 -3.10253 0.00001 0.00000 -0.00033 -0.00033 -3.10287 D45 1.17199 0.00001 0.00000 -0.00065 -0.00065 1.17134 D46 -2.87037 -0.00002 0.00000 -0.00039 -0.00039 -2.87076 D47 -0.31497 0.00000 0.00000 -0.00078 -0.00078 -0.31575 D48 0.07128 0.00000 0.00000 -0.00031 -0.00031 0.07096 D49 -1.87360 0.00001 0.00000 -0.00026 -0.00025 -1.87386 D50 1.82516 0.00000 0.00000 0.00017 0.00017 1.82533 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002324 0.001800 NO RMS Displacement 0.000481 0.001200 YES Predicted change in Energy=-2.824954D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.212901 0.673306 1.582918 2 1 0 2.129590 1.233183 1.645370 3 1 0 1.276051 -0.311216 2.007946 4 6 0 0.002830 1.353439 1.641466 5 1 0 0.005309 2.412318 1.451124 6 6 0 -1.198689 0.667108 1.517055 7 1 0 -1.279496 -0.317788 1.938265 8 1 0 -2.120400 1.222130 1.529914 9 6 0 1.266976 0.089003 -0.350327 10 1 0 2.188617 -0.466137 -0.363241 11 1 0 1.347871 1.074042 -0.771297 12 6 0 0.065466 -0.597201 -0.475147 13 1 0 0.062845 -1.656217 -0.285612 14 6 0 -1.144292 0.083240 -0.416181 15 1 0 -1.206545 1.067874 -0.841189 16 1 0 -2.061248 -0.476175 -0.479478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075956 0.000000 3 H 1.074207 1.801433 0.000000 4 C 1.389345 2.130162 2.127551 0.000000 5 H 2.121275 2.437347 3.056545 1.075854 0.000000 6 C 2.412497 3.378513 2.705998 1.389307 2.121253 7 H 2.705657 3.756750 2.556505 2.127309 3.056388 8 H 3.378596 4.251573 3.757065 2.130209 2.437498 9 C 2.020339 2.456839 2.392009 2.676585 3.199191 10 H 2.457211 2.631671 2.545448 3.479566 4.042803 11 H 2.391889 2.544935 3.106170 2.776442 2.921063 12 C 2.677018 3.479585 2.777239 2.879057 3.573702 13 H 3.200111 4.043360 2.922551 3.574250 4.424086 14 C 3.146575 4.036170 3.448195 2.676417 3.198909 15 H 3.447564 4.164145 4.022778 2.776277 2.920757 16 H 4.036686 5.000001 4.165579 3.479412 4.042434 6 7 8 9 10 6 C 0.000000 7 H 1.074229 0.000000 8 H 1.075995 1.801448 0.000000 9 C 3.146557 3.447848 4.036533 0.000000 10 H 4.036533 4.164943 5.000191 1.075997 0.000000 11 H 3.447770 4.022683 4.164902 1.074273 1.801532 12 C 2.676833 2.776969 3.479690 1.389274 2.130135 13 H 3.199831 2.922141 4.043213 2.121299 2.437462 14 C 2.020214 2.392179 2.457060 2.412174 3.378299 15 H 2.392068 3.106565 2.545792 2.705077 3.756162 16 H 2.457082 2.545919 2.631615 3.378340 4.251466 11 12 13 14 15 11 H 0.000000 12 C 2.127280 0.000000 13 H 3.056385 1.075846 0.000000 14 C 2.705305 1.389241 2.121306 0.000000 15 H 2.555380 2.127082 3.056254 1.074250 0.000000 16 H 3.756384 2.130159 2.437592 1.075992 1.801511 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 -0.976934 1.206397 0.256746 2 1 0 -1.300298 2.125881 -0.198958 3 1 0 -0.822625 1.278658 1.317354 4 6 0 -1.412389 0.000126 -0.277641 5 1 0 -1.803914 0.000092 -1.279723 6 6 0 -0.977140 -1.206100 0.256916 7 1 0 -0.822939 -1.277847 1.317595 8 1 0 -1.301118 -2.125692 -0.198228 9 6 0 0.977089 1.205968 -0.256638 10 1 0 1.301174 2.125488 0.198578 11 1 0 0.822611 1.277810 -1.317316 12 6 0 1.412621 -0.000261 0.277596 13 1 0 1.804902 -0.000390 1.279374 14 6 0 0.976656 -1.206206 -0.256840 15 1 0 0.822294 -1.277570 -1.317544 16 1 0 1.300492 -2.125978 0.198033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907726 4.0340075 2.4717727 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 231.7630717659 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Allyl Fragments\Exercises (b)-(d) v2\TSOptimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000009 0.000132 Ang= 0.02 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) = -231.619322387 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 -0.000091221 0.000042661 -0.000043411 2 1 0.000021050 0.000014400 0.000017524 3 1 -0.000028419 -0.000006420 0.000034438 4 6 0.000062064 -0.000057998 0.000030588 5 1 0.000002476 -0.000000478 0.000013119 6 6 0.000035068 -0.000004599 -0.000014674 7 1 0.000001750 -0.000007720 0.000009728 8 1 0.000005361 0.000003591 -0.000011815 9 6 0.000010027 0.000009314 -0.000067774 10 1 0.000005044 0.000010941 0.000007168 11 1 0.000007348 -0.000029840 -0.000004152 12 6 0.000056075 -0.000008917 0.000048884 13 1 -0.000000862 0.000000137 0.000007959 14 6 -0.000053464 0.000034348 -0.000037941 15 1 -0.000028475 -0.000002574 0.000005982 16 1 -0.000003822 0.000003153 0.000004376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091221 RMS 0.000029981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090050 RMS 0.000015626 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07868 0.00366 0.00886 0.01201 0.01541 Eigenvalues --- 0.01670 0.01719 0.01930 0.01987 0.02329 Eigenvalues --- 0.02388 0.02640 0.02980 0.03153 0.03784 Eigenvalues --- 0.04353 0.05615 0.06326 0.06881 0.06958 Eigenvalues --- 0.07921 0.08054 0.08737 0.09689 0.14045 Eigenvalues --- 0.14283 0.14545 0.16909 0.28394 0.30241 Eigenvalues --- 0.31519 0.34766 0.37003 0.38579 0.39083 Eigenvalues --- 0.40148 0.40233 0.40293 0.40949 0.43465 Eigenvalues --- 0.48405 0.54609 Eigenvectors required to have negative eigenvalues: R11 R12 R6 R4 A14 1 -0.23634 -0.23606 0.20318 0.19458 0.18708 A29 A16 A34 R17 R3 1 0.18523 -0.18453 -0.18425 0.16843 -0.16704 RFO step: Lambda0=1.158367968D-08 Lambda=-3.03141002D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064190 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03326 0.00002 0.00000 -0.00001 -0.00001 2.03326 R2 2.02996 0.00001 0.00000 -0.00002 -0.00002 2.02994 R3 2.62548 -0.00009 0.00000 -0.00028 -0.00028 2.62521 R4 4.52002 0.00001 0.00000 0.00143 0.00143 4.52145 R5 4.80923 0.00001 0.00000 0.00158 0.00158 4.81081 R6 4.52024 0.00001 0.00000 -0.00044 -0.00044 4.51980 R7 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R8 2.62541 -0.00001 0.00000 -0.00017 -0.00017 2.62524 R9 2.03000 0.00000 0.00000 -0.00001 -0.00001 2.02999 R10 2.03334 0.00000 0.00000 -0.00002 -0.00002 2.03332 R11 4.52035 0.00001 0.00000 0.00062 0.00062 4.52097 R12 4.52056 0.00000 0.00000 0.00022 0.00022 4.52079 R13 2.03334 0.00000 0.00000 0.00002 0.00002 2.03336 R14 2.03008 -0.00003 0.00000 -0.00001 -0.00001 2.03007 R15 2.62535 -0.00001 0.00000 0.00010 0.00010 2.62545 R16 2.03305 0.00000 0.00000 0.00002 0.00002 2.03307 R17 2.62529 0.00006 0.00000 0.00016 0.00016 2.62545 R18 2.03004 -0.00001 0.00000 0.00004 0.00004 2.03008 R19 2.03333 0.00000 0.00000 0.00001 0.00001 2.03334 A1 1.98653 0.00001 0.00000 0.00001 0.00001 1.98654 A2 2.07701 0.00000 0.00000 -0.00004 -0.00004 2.07697 A3 2.07509 -0.00003 0.00000 -0.00037 -0.00037 2.07472 A4 2.14084 -0.00001 0.00000 -0.00058 -0.00058 2.14026 A5 1.57940 0.00003 0.00000 0.00113 0.00113 1.58053 A6 0.99601 0.00000 0.00000 0.00025 0.00025 0.99626 A7 2.06275 0.00000 0.00000 0.00014 0.00014 2.06289 A8 2.10323 0.00000 0.00000 -0.00008 -0.00008 2.10315 A9 2.06277 0.00000 0.00000 0.00014 0.00014 2.06291 A10 2.07473 -0.00002 0.00000 -0.00031 -0.00031 2.07442 A11 2.07709 0.00000 0.00000 0.00009 0.00009 2.07718 A12 1.57915 0.00003 0.00000 0.00013 0.00013 1.57928 A13 1.98647 0.00001 0.00000 0.00027 0.00027 1.98673 A14 2.14114 0.00000 0.00000 -0.00020 -0.00020 2.14094 A15 1.49327 -0.00002 0.00000 0.00004 0.00004 1.49330 A16 0.99575 -0.00001 0.00000 0.00018 0.00018 0.99594 A17 1.49298 0.00001 0.00000 -0.00049 -0.00049 1.49249 A18 2.14060 0.00001 0.00000 0.00077 0.00077 2.14138 A19 1.58001 -0.00003 0.00000 -0.00034 -0.00034 1.57967 A20 1.98654 -0.00001 0.00000 -0.00040 -0.00040 1.98615 A21 2.07701 0.00000 0.00000 -0.00016 -0.00016 2.07685 A22 2.07467 0.00002 0.00000 0.00052 0.00052 2.07518 A23 0.99612 0.00000 0.00000 -0.00058 -0.00058 0.99554 A24 1.27485 0.00000 0.00000 -0.00031 -0.00031 1.27453 A25 2.06290 0.00000 0.00000 -0.00019 -0.00019 2.06271 A26 2.10293 0.00001 0.00000 0.00042 0.00042 2.10335 A27 2.06296 -0.00001 0.00000 -0.00026 -0.00026 2.06269 A28 1.57968 -0.00004 0.00000 -0.00104 -0.00104 1.57864 A29 2.14096 0.00001 0.00000 0.00006 0.00006 2.14103 A30 1.49329 0.00000 0.00000 0.00003 0.00003 1.49332 A31 2.07442 0.00002 0.00000 0.00054 0.00054 2.07497 A32 2.07711 0.00000 0.00000 0.00006 0.00006 2.07717 A33 1.98655 -0.00001 0.00000 -0.00006 -0.00006 1.98648 A34 0.99585 -0.00001 0.00000 0.00001 0.00001 0.99586 D1 -1.82482 0.00000 0.00000 -0.00033 -0.00033 -1.82515 D2 1.87346 0.00002 0.00000 0.00036 0.00036 1.87382 D3 -0.07146 0.00000 0.00000 -0.00045 -0.00045 -0.07191 D4 0.31534 0.00001 0.00000 -0.00029 -0.00029 0.31505 D5 3.10228 0.00001 0.00000 0.00035 0.00035 3.10264 D6 2.87135 -0.00002 0.00000 -0.00101 -0.00101 2.87034 D7 -0.62489 -0.00001 0.00000 -0.00037 -0.00037 -0.62526 D8 -1.17079 -0.00001 0.00000 -0.00109 -0.00109 -1.17189 D9 1.61615 -0.00001 0.00000 -0.00045 -0.00045 1.61570 D10 0.15965 0.00000 0.00000 0.00109 0.00109 0.16074 D11 -2.02924 0.00001 0.00000 0.00094 0.00094 -2.02830 D12 2.17620 -0.00001 0.00000 0.00057 0.00057 2.17677 D13 0.15963 0.00000 0.00000 0.00121 0.00121 0.16084 D14 -2.02909 0.00000 0.00000 0.00046 0.00046 -2.02864 D15 0.62488 0.00000 0.00000 -0.00014 -0.00014 0.62474 D16 -3.10295 -0.00001 0.00000 0.00004 0.00004 -3.10291 D17 -1.61618 -0.00001 0.00000 0.00015 0.00015 -1.61603 D18 -2.87137 0.00001 0.00000 0.00051 0.00051 -2.87086 D19 -0.31601 0.00000 0.00000 0.00069 0.00069 -0.31532 D20 1.17075 -0.00001 0.00000 0.00080 0.00080 1.17155 D21 -1.87350 -0.00002 0.00000 0.00001 0.00001 -1.87349 D22 1.82535 -0.00001 0.00000 -0.00012 -0.00012 1.82523 D23 0.07098 0.00000 0.00000 -0.00025 -0.00025 0.07073 D24 2.02979 -0.00001 0.00000 0.00016 0.00016 2.02994 D25 -0.15858 -0.00001 0.00000 0.00054 0.00054 -0.15804 D26 -2.17537 -0.00001 0.00000 0.00024 0.00024 -2.17513 D27 2.02975 -0.00001 0.00000 0.00041 0.00041 2.03016 D28 -0.15856 -0.00001 0.00000 0.00052 0.00052 -0.15804 D29 -2.17543 0.00000 0.00000 0.00056 0.00056 -2.17486 D30 -0.07144 0.00000 0.00000 -0.00055 -0.00055 -0.07200 D31 0.29938 0.00000 0.00000 -0.00093 -0.00093 0.29845 D32 -1.82519 0.00000 0.00000 -0.00006 -0.00006 -1.82525 D33 -1.45436 0.00000 0.00000 -0.00044 -0.00044 -1.45480 D34 1.87378 -0.00002 0.00000 0.00007 0.00007 1.87386 D35 2.24461 -0.00002 0.00000 -0.00030 -0.00030 2.24431 D36 -1.17137 0.00000 0.00000 0.00071 0.00071 -1.17065 D37 1.61576 0.00000 0.00000 0.00054 0.00054 1.61630 D38 0.31555 -0.00001 0.00000 -0.00003 -0.00003 0.31552 D39 3.10268 -0.00001 0.00000 -0.00019 -0.00019 3.10248 D40 2.87083 0.00000 0.00000 -0.00023 -0.00023 2.87060 D41 -0.62523 0.00000 0.00000 -0.00040 -0.00040 -0.62563 D42 -1.61578 -0.00001 0.00000 -0.00074 -0.00074 -1.61652 D43 0.62531 -0.00001 0.00000 -0.00117 -0.00117 0.62414 D44 -3.10287 0.00001 0.00000 -0.00019 -0.00019 -3.10306 D45 1.17134 -0.00001 0.00000 -0.00090 -0.00090 1.17044 D46 -2.87076 -0.00001 0.00000 -0.00132 -0.00132 -2.87208 D47 -0.31575 0.00001 0.00000 -0.00034 -0.00034 -0.31610 D48 0.07096 0.00000 0.00000 -0.00023 -0.00023 0.07073 D49 -1.87386 0.00003 0.00000 0.00074 0.00074 -1.87311 D50 1.82533 0.00000 0.00000 -0.00021 -0.00021 1.82513 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002460 0.001800 NO RMS Displacement 0.000642 0.001200 YES Predicted change in Energy=-1.457870D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.212780 0.673636 1.582558 2 1 0 2.129337 1.233672 1.645465 3 1 0 1.275907 -0.310905 2.007526 4 6 0 0.002706 1.353421 1.641604 5 1 0 0.004882 2.412497 1.452372 6 6 0 -1.198556 0.666847 1.517053 7 1 0 -1.278665 -0.318293 1.937812 8 1 0 -2.120465 1.221511 1.530250 9 6 0 1.267201 0.088845 -0.350592 10 1 0 2.188525 -0.466857 -0.362824 11 1 0 1.349173 1.073384 -0.772512 12 6 0 0.065369 -0.596993 -0.474930 13 1 0 0.062469 -1.655825 -0.284325 14 6 0 -1.144472 0.083534 -0.416677 15 1 0 -1.206947 1.068298 -0.841405 16 1 0 -2.061457 -0.475865 -0.479791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075952 0.000000 3 H 1.074199 1.801430 0.000000 4 C 1.389199 2.130003 2.127186 0.000000 5 H 2.121227 2.437257 3.056243 1.075851 0.000000 6 C 2.412235 3.378261 2.705463 1.389218 2.121259 7 H 2.705075 3.756134 2.555534 2.127036 3.056200 8 H 3.378376 4.251381 3.756519 2.130177 2.437543 9 C 2.020399 2.457265 2.391777 2.677115 3.200545 10 H 2.457095 2.632209 2.544750 3.479791 4.043997 11 H 2.392646 2.545773 3.106483 2.778371 2.924115 12 C 2.676622 3.479565 2.776659 2.878847 3.574239 13 H 3.199197 4.042923 2.921271 3.573281 4.423876 14 C 3.146712 4.036467 3.448271 2.676780 3.199754 15 H 3.447671 4.164453 4.022832 2.776669 2.921783 16 H 4.036739 5.000198 4.165568 3.479565 4.042975 6 7 8 9 10 6 C 0.000000 7 H 1.074224 0.000000 8 H 1.075985 1.801591 0.000000 9 C 3.146767 3.447316 4.036927 0.000000 10 H 4.036278 4.163701 5.000171 1.076006 0.000000 11 H 3.449391 4.023450 4.166898 1.074269 1.801304 12 C 2.676340 2.775865 3.479307 1.389329 2.130092 13 H 3.198430 2.919851 4.041899 2.121237 2.437196 14 C 2.020518 2.392298 2.457250 2.412584 3.378564 15 H 2.392396 3.106739 2.546122 2.705853 3.756989 16 H 2.457189 2.546055 2.631507 3.378691 4.251600 11 12 13 14 15 11 H 0.000000 12 C 2.127643 0.000000 13 H 3.056553 1.075855 0.000000 14 C 2.706415 1.389326 2.121225 0.000000 15 H 2.557054 2.127508 3.056567 1.074271 0.000000 16 H 3.757426 2.130278 2.437535 1.075998 1.801497 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 -0.976432 1.206638 0.256304 2 1 0 -1.299888 2.126135 -0.199299 3 1 0 -0.822138 1.278784 1.316913 4 6 0 -1.412522 0.000554 -0.277608 5 1 0 -1.805007 0.000424 -1.279312 6 6 0 -0.977515 -1.205597 0.257083 7 1 0 -0.822912 -1.276750 1.317740 8 1 0 -1.301893 -2.125245 -0.197636 9 6 0 0.977823 1.205854 -0.256433 10 1 0 1.301907 2.124940 0.199682 11 1 0 0.824571 1.278835 -1.317206 12 6 0 1.412250 -0.000859 0.277749 13 1 0 1.803420 -0.001414 1.279972 14 6 0 0.976453 -1.206729 -0.257212 15 1 0 0.821855 -1.278217 -1.317894 16 1 0 1.299742 -2.126659 0.197744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904986 4.0339025 2.4716712 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 231.7597137610 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Allyl Fragments\Exercises (b)-(d) v2\TSOptimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000037 0.000183 Ang= -0.02 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) = -231.619322277 A.U. after 9 cycles NFock= 9 Conv=0.65D-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 0.000054166 -0.000037135 -0.000017111 2 1 0.000033700 0.000004964 0.000000857 3 1 0.000007841 -0.000023271 0.000025388 4 6 -0.000046101 0.000089270 -0.000005074 5 1 -0.000000952 -0.000004550 -0.000022142 6 6 0.000001551 -0.000000398 0.000025301 7 1 -0.000044131 -0.000011157 -0.000005133 8 1 -0.000004152 -0.000005492 0.000004422 9 6 -0.000006757 -0.000014944 0.000005803 10 1 -0.000005728 -0.000006954 0.000012229 11 1 -0.000063905 -0.000003147 0.000028235 12 6 -0.000041556 0.000071897 -0.000062418 13 1 -0.000000819 -0.000000320 -0.000018378 14 6 0.000082977 -0.000020293 0.000025042 15 1 0.000021219 -0.000031697 -0.000007923 16 1 0.000012647 -0.000006771 0.000010902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089270 RMS 0.000031217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093223 RMS 0.000019879 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07674 0.00156 0.00899 0.01200 0.01575 Eigenvalues --- 0.01665 0.01723 0.01842 0.01992 0.02312 Eigenvalues --- 0.02386 0.02642 0.02977 0.03109 0.03785 Eigenvalues --- 0.04359 0.05917 0.06407 0.07016 0.07187 Eigenvalues --- 0.07934 0.08589 0.08809 0.09702 0.14050 Eigenvalues --- 0.14288 0.14583 0.16967 0.28385 0.30245 Eigenvalues --- 0.31535 0.34767 0.37038 0.38622 0.39083 Eigenvalues --- 0.40149 0.40234 0.40296 0.40957 0.43860 Eigenvalues --- 0.48407 0.54628 Eigenvectors required to have negative eigenvalues: R11 R12 R6 A14 R4 1 -0.24411 -0.23930 0.21098 0.18728 0.18688 A16 A29 A34 R8 R17 1 -0.18478 0.18299 -0.18256 0.16517 0.16226 RFO step: Lambda0=5.368278669D-09 Lambda=-4.52383769D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106189 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03326 0.00002 0.00000 0.00000 0.00000 2.03325 R2 2.02994 0.00002 0.00000 0.00000 0.00000 2.02995 R3 2.62521 0.00008 0.00000 0.00003 0.00003 2.62524 R4 4.52145 -0.00003 0.00000 -0.00157 -0.00157 4.51988 R5 4.81081 0.00000 0.00000 -0.00118 -0.00118 4.80963 R6 4.51980 0.00002 0.00000 0.00100 0.00100 4.52080 R7 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R8 2.62524 0.00002 0.00000 0.00010 0.00010 2.62534 R9 2.02999 0.00001 0.00000 -0.00001 -0.00001 2.02998 R10 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R11 4.52097 -0.00001 0.00000 -0.00143 -0.00143 4.51954 R12 4.52079 0.00001 0.00000 -0.00034 -0.00034 4.52044 R13 2.03336 0.00000 0.00000 -0.00002 -0.00002 2.03334 R14 2.03007 -0.00001 0.00000 0.00001 0.00001 2.03008 R15 2.62545 -0.00004 0.00000 -0.00002 -0.00002 2.62543 R16 2.03307 0.00000 0.00000 -0.00002 -0.00002 2.03306 R17 2.62545 -0.00009 0.00000 0.00010 0.00010 2.62555 R18 2.03008 -0.00002 0.00000 -0.00003 -0.00003 2.03004 R19 2.03334 -0.00001 0.00000 0.00003 0.00003 2.03337 A1 1.98654 -0.00002 0.00000 0.00034 0.00034 1.98687 A2 2.07697 0.00000 0.00000 0.00029 0.00029 2.07725 A3 2.07472 0.00003 0.00000 -0.00049 -0.00049 2.07423 A4 2.14026 0.00001 0.00000 0.00113 0.00113 2.14139 A5 1.58053 -0.00004 0.00000 -0.00131 -0.00131 1.57922 A6 0.99626 -0.00001 0.00000 -0.00059 -0.00059 0.99567 A7 2.06289 0.00000 0.00000 0.00003 0.00003 2.06291 A8 2.10315 -0.00001 0.00000 -0.00029 -0.00029 2.10285 A9 2.06291 0.00000 0.00000 -0.00010 -0.00010 2.06281 A10 2.07442 0.00004 0.00000 0.00001 0.00001 2.07443 A11 2.07718 -0.00001 0.00000 -0.00016 -0.00016 2.07702 A12 1.57928 -0.00003 0.00000 0.00088 0.00088 1.58016 A13 1.98673 -0.00002 0.00000 -0.00011 -0.00011 1.98662 A14 2.14094 -0.00001 0.00000 0.00021 0.00021 2.14116 A15 1.49330 0.00002 0.00000 -0.00077 -0.00077 1.49253 A16 0.99594 0.00000 0.00000 -0.00019 -0.00019 0.99575 A17 1.49249 -0.00001 0.00000 0.00139 0.00139 1.49388 A18 2.14138 -0.00001 0.00000 -0.00074 -0.00074 2.14064 A19 1.57967 0.00004 0.00000 -0.00053 -0.00053 1.57915 A20 1.98615 0.00002 0.00000 0.00013 0.00013 1.98628 A21 2.07685 0.00000 0.00000 0.00030 0.00030 2.07715 A22 2.07518 -0.00003 0.00000 -0.00036 -0.00036 2.07482 A23 0.99554 0.00001 0.00000 0.00055 0.00055 0.99608 A24 1.27453 0.00001 0.00000 -0.00003 -0.00003 1.27450 A25 2.06271 0.00000 0.00000 0.00014 0.00014 2.06285 A26 2.10335 -0.00001 0.00000 -0.00014 -0.00014 2.10322 A27 2.06269 0.00000 0.00000 0.00008 0.00008 2.06277 A28 1.57864 0.00005 0.00000 0.00126 0.00126 1.57990 A29 2.14103 -0.00001 0.00000 -0.00057 -0.00057 2.14046 A30 1.49332 -0.00001 0.00000 -0.00026 -0.00026 1.49306 A31 2.07497 -0.00003 0.00000 0.00022 0.00022 2.07519 A32 2.07717 0.00000 0.00000 -0.00031 -0.00031 2.07686 A33 1.98648 0.00001 0.00000 -0.00026 -0.00026 1.98623 A34 0.99586 0.00001 0.00000 0.00029 0.00029 0.99615 D1 -1.82515 0.00000 0.00000 0.00014 0.00014 -1.82501 D2 1.87382 -0.00002 0.00000 -0.00020 -0.00020 1.87363 D3 -0.07191 0.00001 0.00000 0.00120 0.00120 -0.07072 D4 0.31505 0.00000 0.00000 0.00119 0.00119 0.31624 D5 3.10264 -0.00001 0.00000 0.00003 0.00003 3.10267 D6 2.87034 0.00002 0.00000 0.00155 0.00155 2.87188 D7 -0.62526 0.00000 0.00000 0.00038 0.00038 -0.62488 D8 -1.17189 0.00001 0.00000 0.00178 0.00178 -1.17010 D9 1.61570 0.00000 0.00000 0.00062 0.00062 1.61632 D10 0.16074 -0.00001 0.00000 -0.00278 -0.00278 0.15796 D11 -2.02830 -0.00002 0.00000 -0.00165 -0.00165 -2.02995 D12 2.17677 0.00001 0.00000 -0.00202 -0.00202 2.17476 D13 0.16084 -0.00001 0.00000 -0.00295 -0.00295 0.15789 D14 -2.02864 0.00000 0.00000 -0.00172 -0.00172 -2.03035 D15 0.62474 0.00000 0.00000 0.00072 0.00072 0.62546 D16 -3.10291 0.00001 0.00000 0.00022 0.00022 -3.10269 D17 -1.61603 0.00001 0.00000 -0.00017 -0.00017 -1.61620 D18 -2.87086 -0.00002 0.00000 -0.00042 -0.00042 -2.87128 D19 -0.31532 0.00000 0.00000 -0.00092 -0.00092 -0.31625 D20 1.17155 0.00000 0.00000 -0.00131 -0.00131 1.17024 D21 -1.87349 0.00002 0.00000 -0.00052 -0.00052 -1.87401 D22 1.82523 0.00000 0.00000 -0.00002 -0.00002 1.82521 D23 0.07073 0.00000 0.00000 0.00096 0.00096 0.07169 D24 2.02994 0.00001 0.00000 -0.00128 -0.00128 2.02866 D25 -0.15804 0.00000 0.00000 -0.00210 -0.00210 -0.16013 D26 -2.17513 0.00001 0.00000 -0.00149 -0.00149 -2.17662 D27 2.03016 -0.00001 0.00000 -0.00101 -0.00101 2.02915 D28 -0.15804 0.00000 0.00000 -0.00203 -0.00203 -0.16007 D29 -2.17486 -0.00001 0.00000 -0.00142 -0.00142 -2.17628 D30 -0.07200 0.00001 0.00000 0.00134 0.00134 -0.07066 D31 0.29845 0.00001 0.00000 0.00199 0.00199 0.30044 D32 -1.82525 0.00001 0.00000 -0.00017 -0.00017 -1.82542 D33 -1.45480 0.00002 0.00000 0.00048 0.00048 -1.45432 D34 1.87386 0.00002 0.00000 -0.00038 -0.00038 1.87347 D35 2.24431 0.00003 0.00000 0.00027 0.00027 2.24457 D36 -1.17065 0.00000 0.00000 -0.00105 -0.00105 -1.17171 D37 1.61630 0.00000 0.00000 -0.00076 -0.00076 1.61554 D38 0.31552 0.00001 0.00000 0.00024 0.00024 0.31576 D39 3.10248 0.00001 0.00000 0.00053 0.00053 3.10301 D40 2.87060 0.00000 0.00000 0.00039 0.00039 2.87099 D41 -0.62563 0.00000 0.00000 0.00068 0.00068 -0.62494 D42 -1.61652 0.00001 0.00000 0.00118 0.00118 -1.61535 D43 0.62414 0.00002 0.00000 0.00148 0.00148 0.62562 D44 -3.10306 0.00000 0.00000 0.00076 0.00076 -3.10230 D45 1.17044 0.00001 0.00000 0.00148 0.00148 1.17192 D46 -2.87208 0.00002 0.00000 0.00178 0.00178 -2.87030 D47 -0.31610 0.00000 0.00000 0.00106 0.00106 -0.31504 D48 0.07073 0.00000 0.00000 0.00090 0.00090 0.07163 D49 -1.87311 -0.00003 0.00000 -0.00066 -0.00066 -1.87377 D50 1.82513 -0.00001 0.00000 0.00005 0.00005 1.82518 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003018 0.001800 NO RMS Displacement 0.001062 0.001200 YES Predicted change in Energy=-2.235126D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.212723 0.672943 1.582937 2 1 0 2.129828 1.232075 1.645897 3 1 0 1.274442 -0.311636 2.008029 4 6 0 0.003109 1.353624 1.641505 5 1 0 0.005903 2.412456 1.450897 6 6 0 -1.198458 0.667501 1.516828 7 1 0 -1.279331 -0.317208 1.938434 8 1 0 -2.120040 1.222735 1.529425 9 6 0 1.267157 0.089380 -0.350414 10 1 0 2.188992 -0.465430 -0.363736 11 1 0 1.347903 1.074579 -0.771037 12 6 0 0.065731 -0.597063 -0.475191 13 1 0 0.063398 -1.656112 -0.285832 14 6 0 -1.144465 0.082876 -0.416128 15 1 0 -1.208063 1.067437 -0.841114 16 1 0 -2.061043 -0.477251 -0.478913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075952 0.000000 3 H 1.074202 1.801629 0.000000 4 C 1.389217 2.130194 2.126904 0.000000 5 H 2.121262 2.437700 3.056185 1.075855 0.000000 6 C 2.412094 3.378297 2.704667 1.389271 2.121250 7 H 2.705016 3.756091 2.554727 2.127087 3.056237 8 H 3.378231 4.251473 3.755777 2.130130 2.437465 9 C 2.020237 2.456667 2.392305 2.676542 3.198776 10 H 2.457342 2.631282 2.546630 3.479661 4.042400 11 H 2.391815 2.545149 3.106477 2.776094 2.920252 12 C 2.676640 3.479261 2.776479 2.879150 3.573598 13 H 3.199648 4.042688 2.921650 3.574461 4.424113 14 C 3.146550 4.036533 3.447215 2.676860 3.199386 15 H 3.448456 4.165794 4.022721 2.777091 2.921660 16 H 4.036301 5.000001 4.163865 3.479799 4.043122 6 7 8 9 10 6 C 0.000000 7 H 1.074218 0.000000 8 H 1.075990 1.801529 0.000000 9 C 3.146439 3.448006 4.036260 0.000000 10 H 4.036691 4.165480 5.000172 1.075998 0.000000 11 H 3.447317 4.022520 4.164217 1.074272 1.801375 12 C 2.676834 2.777246 3.479619 1.389316 2.130256 13 H 3.200163 2.922831 4.043552 2.121308 2.437611 14 C 2.020154 2.392116 2.456869 2.412526 3.378657 15 H 2.391637 3.106156 2.544656 2.706306 3.757333 16 H 2.457131 2.545635 2.631892 3.378535 4.251613 11 12 13 14 15 11 H 0.000000 12 C 2.127411 0.000000 13 H 3.056476 1.075847 0.000000 14 C 2.705796 1.389381 2.121317 0.000000 15 H 2.556936 2.127677 3.056578 1.074252 0.000000 16 H 3.756917 2.130150 2.437261 1.076011 1.801340 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 -0.977199 1.205803 0.257125 2 1 0 -1.300938 2.125592 -0.197686 3 1 0 -0.822954 1.276701 1.317829 4 6 0 -1.412522 -0.000172 -0.277704 5 1 0 -1.803808 -0.000050 -1.279881 6 6 0 -0.976709 -1.206291 0.256540 7 1 0 -0.822896 -1.278026 1.317266 8 1 0 -1.300248 -2.125881 -0.198907 9 6 0 0.976526 1.206433 -0.256991 10 1 0 1.300467 2.126259 0.197713 11 1 0 0.821617 1.278070 -1.317619 12 6 0 1.412595 0.000452 0.277472 13 1 0 1.805070 0.000756 1.279175 14 6 0 0.977224 -1.206092 -0.256460 15 1 0 0.822852 -1.278866 -1.317068 16 1 0 1.301347 -2.125354 0.199285 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908836 4.0340465 2.4717998 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 231.7644251516 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Allyl Fragments\Exercises (b)-(d) v2\TSOptimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 -0.000046 -0.000365 Ang= 0.04 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) = -231.619322290 A.U. after 9 cycles NFock= 9 Conv=0.57D-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 -0.000011134 -0.000005968 0.000024510 2 1 0.000022876 0.000002652 0.000022552 3 1 0.000062801 -0.000025844 0.000007634 4 6 -0.000006739 0.000041698 -0.000084752 5 1 0.000004665 0.000004640 0.000025751 6 6 -0.000029845 -0.000013953 0.000034868 7 1 -0.000029319 -0.000019516 0.000005676 8 1 -0.000008850 -0.000012435 0.000000592 9 6 -0.000042736 0.000015058 -0.000058233 10 1 -0.000010083 -0.000015927 0.000029757 11 1 -0.000019412 -0.000027512 -0.000009742 12 6 -0.000015882 0.000084021 -0.000010979 13 1 0.000002256 0.000003259 0.000011874 14 6 0.000021111 -0.000009810 0.000016661 15 1 0.000053813 -0.000018845 -0.000023460 16 1 0.000006478 -0.000001519 0.000007290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084752 RMS 0.000028929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065523 RMS 0.000016607 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07930 -0.00014 0.00939 0.01217 0.01567 Eigenvalues --- 0.01614 0.01709 0.01774 0.01992 0.02377 Eigenvalues --- 0.02413 0.02674 0.02969 0.03090 0.03833 Eigenvalues --- 0.04359 0.06136 0.06494 0.07240 0.07321 Eigenvalues --- 0.07940 0.08719 0.09053 0.09700 0.14060 Eigenvalues --- 0.14289 0.14595 0.17025 0.28383 0.30259 Eigenvalues --- 0.31536 0.34774 0.37057 0.38636 0.39083 Eigenvalues --- 0.40148 0.40234 0.40303 0.40965 0.44012 Eigenvalues --- 0.48408 0.54625 Eigenvectors required to have negative eigenvalues: R12 R11 R6 R4 A29 1 -0.24278 -0.23969 0.20222 0.19990 0.18510 A34 A14 A16 R8 R17 1 -0.18450 0.18345 -0.18318 0.16938 0.16287 RFO step: Lambda0=3.614280000D-09 Lambda=-1.37657258D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.615 Iteration 1 RMS(Cart)= 0.04686735 RMS(Int)= 0.00243432 Iteration 2 RMS(Cart)= 0.00215265 RMS(Int)= 0.00068787 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00068786 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03325 0.00001 0.00000 0.00257 0.00305 2.03631 R2 2.02995 0.00001 0.00000 0.00292 0.00225 2.03220 R3 2.62524 0.00004 0.00000 0.00775 0.00771 2.63295 R4 4.51988 -0.00001 0.00000 0.09640 0.09652 4.61640 R5 4.80963 0.00002 0.00000 0.22774 0.22725 5.03688 R6 4.52080 0.00001 0.00000 -0.00007 0.00035 4.52115 R7 2.03307 0.00000 0.00000 0.00060 0.00060 2.03368 R8 2.62534 0.00004 0.00000 0.00070 0.00114 2.62649 R9 2.02998 0.00001 0.00000 -0.00107 -0.00066 2.02932 R10 2.03333 0.00000 0.00000 0.00124 0.00124 2.03457 R11 4.51954 0.00001 0.00000 0.01579 0.01567 4.53521 R12 4.52044 0.00001 0.00000 -0.02802 -0.02809 4.49235 R13 2.03334 0.00000 0.00000 -0.00017 -0.00017 2.03317 R14 2.03008 -0.00003 0.00000 0.00137 0.00149 2.03157 R15 2.62543 -0.00005 0.00000 -0.00037 -0.00084 2.62459 R16 2.03306 0.00000 0.00000 0.00110 0.00110 2.03416 R17 2.62555 -0.00007 0.00000 -0.01007 -0.01004 2.61551 R18 2.03004 -0.00002 0.00000 -0.00127 -0.00109 2.02895 R19 2.03337 -0.00001 0.00000 -0.00070 -0.00070 2.03267 A1 1.98687 -0.00002 0.00000 -0.01041 -0.01071 1.97616 A2 2.07725 0.00000 0.00000 -0.00277 -0.00200 2.07525 A3 2.07423 0.00003 0.00000 0.00976 0.00943 2.08366 A4 2.14139 0.00000 0.00000 -0.01052 -0.01143 2.12996 A5 1.57922 -0.00003 0.00000 -0.05187 -0.05184 1.52739 A6 0.99567 -0.00001 0.00000 0.00158 0.00071 0.99638 A7 2.06291 -0.00001 0.00000 -0.00949 -0.00964 2.05327 A8 2.10285 0.00001 0.00000 0.02452 0.02390 2.12675 A9 2.06281 0.00000 0.00000 -0.00277 -0.00287 2.05995 A10 2.07443 0.00002 0.00000 0.03438 0.03509 2.10952 A11 2.07702 0.00000 0.00000 -0.00934 -0.00939 2.06762 A12 1.58016 -0.00004 0.00000 0.02959 0.02883 1.60899 A13 1.98662 -0.00002 0.00000 -0.01566 -0.01622 1.97040 A14 2.14116 0.00000 0.00000 -0.02953 -0.03080 2.11035 A15 1.49253 0.00001 0.00000 -0.02544 -0.02510 1.46743 A16 0.99575 -0.00001 0.00000 0.01578 0.01431 1.01006 A17 1.49388 -0.00003 0.00000 0.00756 0.00689 1.50078 A18 2.14064 0.00001 0.00000 0.06051 0.06040 2.20104 A19 1.57915 0.00002 0.00000 -0.05088 -0.05116 1.52798 A20 1.98628 0.00002 0.00000 0.01037 0.00973 1.99601 A21 2.07715 0.00000 0.00000 0.00145 0.00180 2.07895 A22 2.07482 -0.00002 0.00000 -0.01906 -0.01862 2.05620 A23 0.99608 0.00000 0.00000 -0.04130 -0.04226 0.95383 A24 1.27450 0.00000 0.00000 -0.06763 -0.06781 1.20669 A25 2.06285 -0.00001 0.00000 -0.00177 -0.00153 2.06133 A26 2.10322 0.00001 0.00000 0.00402 0.00297 2.10619 A27 2.06277 0.00000 0.00000 -0.00268 -0.00208 2.06069 A28 1.57990 0.00002 0.00000 0.04657 0.04618 1.62607 A29 2.14046 0.00002 0.00000 0.00244 0.00084 2.14130 A30 1.49306 -0.00002 0.00000 -0.05617 -0.05546 1.43760 A31 2.07519 -0.00004 0.00000 -0.00228 -0.00165 2.07353 A32 2.07686 0.00001 0.00000 -0.00448 -0.00413 2.07273 A33 1.98623 0.00002 0.00000 0.00718 0.00650 1.99273 A34 0.99615 -0.00001 0.00000 -0.00366 -0.00512 0.99104 D1 -1.82501 -0.00001 0.00000 -0.04194 -0.04286 -1.86787 D2 1.87363 -0.00002 0.00000 -0.03477 -0.03618 1.83744 D3 -0.07072 0.00000 0.00000 0.04084 0.03933 -0.03139 D4 0.31624 -0.00001 0.00000 0.03113 0.03117 0.34741 D5 3.10267 0.00000 0.00000 0.06880 0.06845 -3.11207 D6 2.87188 0.00000 0.00000 0.02146 0.02165 2.89353 D7 -0.62488 0.00001 0.00000 0.05914 0.05893 -0.56595 D8 -1.17010 -0.00001 0.00000 -0.02387 -0.02397 -1.19407 D9 1.61632 0.00000 0.00000 0.01380 0.01331 1.62963 D10 0.15796 0.00001 0.00000 -0.08752 -0.08601 0.07195 D11 -2.02995 0.00000 0.00000 -0.05394 -0.05389 -2.08384 D12 2.17476 0.00002 0.00000 -0.05027 -0.05027 2.12448 D13 0.15789 0.00001 0.00000 -0.08126 -0.08300 0.07490 D14 -2.03035 0.00002 0.00000 -0.04482 -0.04407 -2.07443 D15 0.62546 0.00000 0.00000 0.01153 0.01168 0.63714 D16 -3.10269 0.00001 0.00000 0.02359 0.02408 -3.07861 D17 -1.61620 0.00001 0.00000 0.01128 0.01150 -1.60471 D18 -2.87128 0.00000 0.00000 0.04786 0.04778 -2.82350 D19 -0.31625 0.00001 0.00000 0.05992 0.06018 -0.25607 D20 1.17024 0.00001 0.00000 0.04761 0.04760 1.21784 D21 -1.87401 0.00002 0.00000 0.00443 0.00503 -1.86898 D22 1.82521 0.00001 0.00000 -0.00797 -0.00774 1.81747 D23 0.07169 0.00000 0.00000 0.05378 0.05233 0.12402 D24 2.02866 0.00001 0.00000 -0.06853 -0.06838 1.96028 D25 -0.16013 0.00001 0.00000 -0.12211 -0.12080 -0.28094 D26 -2.17662 0.00002 0.00000 -0.07957 -0.07987 -2.25649 D27 2.02915 -0.00001 0.00000 -0.08977 -0.08945 1.93970 D28 -0.16007 0.00000 0.00000 -0.12490 -0.12566 -0.28574 D29 -2.17628 -0.00001 0.00000 -0.09633 -0.09718 -2.27346 D30 -0.07066 -0.00001 0.00000 0.03556 0.03675 -0.03391 D31 0.30044 0.00000 0.00000 0.04215 0.04278 0.34322 D32 -1.82542 0.00001 0.00000 -0.01636 -0.01678 -1.84221 D33 -1.45432 0.00001 0.00000 -0.00978 -0.01075 -1.46507 D34 1.87347 0.00001 0.00000 -0.00475 -0.00568 1.86780 D35 2.24457 0.00001 0.00000 0.00183 0.00036 2.24493 D36 -1.17171 0.00001 0.00000 0.05149 0.05249 -1.11921 D37 1.61554 0.00002 0.00000 0.04953 0.05005 1.66560 D38 0.31576 -0.00001 0.00000 0.03180 0.03162 0.34738 D39 3.10301 0.00000 0.00000 0.02984 0.02918 3.13219 D40 2.87099 0.00000 0.00000 0.02193 0.02205 2.89304 D41 -0.62494 0.00001 0.00000 0.01997 0.01961 -0.60533 D42 -1.61535 -0.00002 0.00000 -0.02412 -0.02291 -1.63825 D43 0.62562 0.00000 0.00000 0.01099 0.01146 0.63708 D44 -3.10230 -0.00001 0.00000 0.01410 0.01490 -3.08740 D45 1.17192 -0.00002 0.00000 -0.02589 -0.02523 1.14668 D46 -2.87030 0.00001 0.00000 0.00921 0.00913 -2.86117 D47 -0.31504 -0.00001 0.00000 0.01233 0.01257 -0.30246 D48 0.07163 0.00000 0.00000 0.05613 0.05639 0.12802 D49 -1.87377 -0.00002 0.00000 -0.01174 -0.01100 -1.88478 D50 1.82518 -0.00001 0.00000 -0.01114 -0.01102 1.81416 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.164631 0.001800 NO RMS Displacement 0.047629 0.001200 NO Predicted change in Energy=-2.651691D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.222527 0.636335 1.589628 2 1 0 2.145063 1.178061 1.718505 3 1 0 1.263205 -0.367659 1.972792 4 6 0 0.018710 1.336474 1.633232 5 1 0 0.052762 2.399070 1.466257 6 6 0 -1.207927 0.694847 1.509004 7 1 0 -1.366450 -0.278027 1.935125 8 1 0 -2.101564 1.295073 1.491319 9 6 0 1.264450 0.131847 -0.366973 10 1 0 2.202006 -0.394790 -0.401932 11 1 0 1.290389 1.113142 -0.805319 12 6 0 0.080762 -0.588622 -0.460631 13 1 0 0.109332 -1.641804 -0.239962 14 6 0 -1.143535 0.054792 -0.408134 15 1 0 -1.240959 1.019813 -0.868591 16 1 0 -2.040983 -0.537647 -0.432735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077566 0.000000 3 H 1.075395 1.797662 0.000000 4 C 1.393295 2.133950 2.137320 0.000000 5 H 2.119152 2.435614 3.062114 1.076175 0.000000 6 C 2.432495 3.394102 2.729563 1.389876 2.120269 7 H 2.767350 3.807603 2.631451 2.148585 3.066080 8 H 3.390159 4.254309 3.783935 2.125421 2.420859 9 C 2.021027 2.493844 2.392489 2.646472 3.157407 10 H 2.447225 2.640712 2.553703 3.450500 3.989365 11 H 2.442893 2.665403 3.148240 2.759271 2.888839 12 C 2.647208 3.482979 2.714505 2.845014 3.555275 13 H 3.126742 3.991419 2.801989 3.519546 4.386690 14 C 3.150793 4.074212 3.411696 2.675948 3.231116 15 H 3.501237 4.264182 4.033530 2.818893 3.004593 16 H 4.014808 5.009438 4.090613 3.467403 4.076058 6 7 8 9 10 6 C 0.000000 7 H 1.073868 0.000000 8 H 1.076648 1.792205 0.000000 9 C 3.154189 3.519842 4.017013 0.000000 10 H 4.057910 4.267241 4.996074 1.075909 0.000000 11 H 3.431129 4.062534 4.100365 1.075063 1.807658 12 C 2.680946 2.816121 3.481517 1.388872 2.130890 13 H 3.202185 2.961220 4.063329 2.120440 2.441425 14 C 2.022185 2.377251 2.462527 2.409569 3.375619 15 H 2.399927 3.092080 2.526972 2.705028 3.751383 16 H 2.446094 2.475714 2.657916 3.373194 4.245505 11 12 13 14 15 11 H 0.000000 12 C 2.116131 0.000000 13 H 3.050287 1.076431 0.000000 14 C 2.683626 1.384066 2.115749 0.000000 15 H 2.533858 2.121423 3.050027 1.073674 0.000000 16 H 3.736571 2.122540 2.424909 1.075640 1.804353 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 -0.952927 1.222621 0.286221 2 1 0 -1.310377 2.154165 -0.120725 3 1 0 -0.760689 1.267623 1.343336 4 6 0 -1.394467 0.027687 -0.278089 5 1 0 -1.799288 0.065629 -1.274499 6 6 0 -1.000148 -1.208513 0.219984 7 1 0 -0.867783 -1.360753 1.274733 8 1 0 -1.326672 -2.096595 -0.293692 9 6 0 0.983076 1.189961 -0.292896 10 1 0 1.318182 2.120736 0.130120 11 1 0 0.852131 1.209349 -1.359778 12 6 0 1.393486 -0.002961 0.288023 13 1 0 1.749722 0.023683 1.303448 14 6 0 0.972915 -1.218570 -0.222911 15 1 0 0.864928 -1.323401 -1.285985 16 1 0 1.268236 -2.121791 0.281052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5603472 4.0693062 2.4803621 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 231.8618410189 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Allyl Fragments\Exercises (b)-(d) v2\TSOptimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000253 0.002735 0.005659 Ang= -0.72 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) = -231.618253325 A.U. after 13 cycles NFock= 13 Conv=0.56D-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 -0.003750243 0.001597604 -0.002496933 2 1 -0.000953888 0.000110599 -0.002995095 3 1 -0.001125311 0.001089789 0.000420460 4 6 -0.000359109 -0.000226237 0.007597673 5 1 -0.000274301 -0.000377734 -0.000432682 6 6 0.001696214 0.002236859 -0.001390650 7 1 0.003569639 -0.000217731 0.000814444 8 1 0.000465319 0.000449644 -0.000083956 9 6 0.000394285 -0.001681042 0.001056105 10 1 0.000054605 0.000350833 -0.000458346 11 1 0.001968417 0.000701981 0.002713603 12 6 0.000869955 -0.005295173 -0.002288003 13 1 0.000243439 0.000131161 -0.000427343 14 6 -0.001767674 -0.000251133 -0.001882474 15 1 -0.000528304 0.000870810 0.000717141 16 1 -0.000503044 0.000509770 -0.000863943 ------------------------------------------------------------------- Cartesian Forces: Max 0.007597673 RMS 0.001922315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003459453 RMS 0.001153023 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07931 0.00411 0.00987 0.01301 0.01598 Eigenvalues --- 0.01614 0.01710 0.01776 0.02035 0.02388 Eigenvalues --- 0.02409 0.02684 0.02969 0.03091 0.03840 Eigenvalues --- 0.04378 0.06123 0.06555 0.07167 0.07677 Eigenvalues --- 0.08024 0.08688 0.09165 0.09707 0.14096 Eigenvalues --- 0.14440 0.14625 0.17249 0.28112 0.30227 Eigenvalues --- 0.31533 0.34760 0.37015 0.38651 0.39084 Eigenvalues --- 0.40149 0.40235 0.40305 0.40932 0.44194 Eigenvalues --- 0.48412 0.54622 Eigenvectors required to have negative eigenvalues: R11 R12 R6 R4 A29 1 -0.24057 -0.24045 0.20188 0.19155 0.18442 A14 A16 A34 R8 R17 1 0.18125 -0.18105 -0.18086 0.16957 0.16377 RFO step: Lambda0=2.861873542D-05 Lambda=-1.90520302D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03533929 RMS(Int)= 0.00088853 Iteration 2 RMS(Cart)= 0.00093993 RMS(Int)= 0.00038338 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00038338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03631 -0.00047 0.00000 -0.00275 -0.00253 2.03377 R2 2.03220 0.00042 0.00000 -0.00148 -0.00200 2.03020 R3 2.63295 -0.00290 0.00000 -0.00830 -0.00833 2.62461 R4 4.61640 -0.00003 0.00000 -0.07366 -0.07353 4.54286 R5 5.03688 -0.00191 0.00000 -0.16955 -0.16990 4.86698 R6 4.52115 -0.00019 0.00000 0.00215 0.00252 4.52367 R7 2.03368 -0.00031 0.00000 -0.00076 -0.00076 2.03291 R8 2.62649 -0.00346 0.00000 -0.00172 -0.00140 2.62509 R9 2.02932 0.00049 0.00000 0.00001 0.00030 2.02962 R10 2.03457 -0.00013 0.00000 -0.00104 -0.00104 2.03353 R11 4.53521 0.00123 0.00000 -0.01311 -0.01325 4.52196 R12 4.49235 0.00134 0.00000 0.02248 0.02241 4.51476 R13 2.03317 -0.00011 0.00000 0.00006 0.00006 2.03323 R14 2.03157 0.00137 0.00000 -0.00088 -0.00080 2.03078 R15 2.62459 0.00117 0.00000 0.00101 0.00068 2.62527 R16 2.03416 -0.00021 0.00000 -0.00113 -0.00113 2.03303 R17 2.61551 0.00247 0.00000 0.01003 0.01006 2.62556 R18 2.02895 0.00070 0.00000 0.00097 0.00113 2.03008 R19 2.03267 0.00016 0.00000 0.00080 0.00080 2.03346 A1 1.97616 0.00056 0.00000 0.01063 0.01057 1.98673 A2 2.07525 -0.00029 0.00000 0.00446 0.00489 2.08015 A3 2.08366 -0.00071 0.00000 -0.01295 -0.01326 2.07039 A4 2.12996 -0.00105 0.00000 0.00700 0.00661 2.13657 A5 1.52739 0.00258 0.00000 0.04189 0.04214 1.56953 A6 0.99638 0.00131 0.00000 0.00355 0.00318 0.99955 A7 2.05327 0.00131 0.00000 0.01065 0.01045 2.06372 A8 2.12675 -0.00206 0.00000 -0.02384 -0.02417 2.10258 A9 2.05995 0.00042 0.00000 0.00372 0.00362 2.06356 A10 2.10952 -0.00061 0.00000 -0.03036 -0.03000 2.07952 A11 2.06762 -0.00073 0.00000 0.00632 0.00619 2.07381 A12 1.60899 0.00205 0.00000 -0.01294 -0.01327 1.59572 A13 1.97040 0.00097 0.00000 0.01425 0.01395 1.98435 A14 2.11035 -0.00140 0.00000 0.02210 0.02144 2.13179 A15 1.46743 -0.00021 0.00000 0.01679 0.01698 1.48441 A16 1.01006 0.00156 0.00000 -0.00746 -0.00824 1.00182 A17 1.50078 0.00120 0.00000 -0.00022 -0.00077 1.50001 A18 2.20104 -0.00161 0.00000 -0.05101 -0.05083 2.15021 A19 1.52798 0.00001 0.00000 0.03535 0.03526 1.56324 A20 1.99601 -0.00071 0.00000 -0.00684 -0.00722 1.98879 A21 2.07895 -0.00049 0.00000 0.00024 0.00043 2.07938 A22 2.05620 0.00131 0.00000 0.01490 0.01505 2.07125 A23 0.95383 0.00134 0.00000 0.03768 0.03724 0.99107 A24 1.20669 0.00120 0.00000 0.05295 0.05293 1.25962 A25 2.06133 0.00054 0.00000 0.00154 0.00167 2.06300 A26 2.10619 -0.00171 0.00000 -0.00362 -0.00427 2.10192 A27 2.06069 0.00080 0.00000 0.00164 0.00206 2.06275 A28 1.62607 -0.00144 0.00000 -0.03248 -0.03259 1.59349 A29 2.14130 -0.00165 0.00000 -0.00372 -0.00457 2.13673 A30 1.43760 0.00169 0.00000 0.04368 0.04410 1.48170 A31 2.07353 0.00243 0.00000 0.00505 0.00539 2.07892 A32 2.07273 -0.00076 0.00000 0.00153 0.00170 2.07443 A33 1.99273 -0.00108 0.00000 -0.00797 -0.00833 1.98440 A34 0.99104 0.00163 0.00000 0.00838 0.00761 0.99865 D1 -1.86787 0.00139 0.00000 0.03670 0.03621 -1.83167 D2 1.83744 0.00221 0.00000 0.03110 0.03040 1.86784 D3 -0.03139 -0.00003 0.00000 -0.02292 -0.02367 -0.05506 D4 0.34741 0.00022 0.00000 -0.02197 -0.02185 0.32557 D5 -3.11207 -0.00087 0.00000 -0.05486 -0.05490 3.11622 D6 2.89353 -0.00039 0.00000 -0.01455 -0.01437 2.87917 D7 -0.56595 -0.00148 0.00000 -0.04744 -0.04742 -0.61337 D8 -1.19407 -0.00019 0.00000 0.01706 0.01695 -1.17713 D9 1.62963 -0.00128 0.00000 -0.01583 -0.01611 1.61352 D10 0.07195 0.00002 0.00000 0.05092 0.05163 0.12358 D11 -2.08384 -0.00059 0.00000 0.03413 0.03412 -2.04972 D12 2.12448 -0.00045 0.00000 0.02632 0.02635 2.15083 D13 0.07490 -0.00001 0.00000 0.05049 0.04962 0.12452 D14 -2.07443 -0.00105 0.00000 0.02288 0.02348 -2.05095 D15 0.63714 0.00043 0.00000 -0.00065 -0.00068 0.63646 D16 -3.07861 0.00003 0.00000 -0.01473 -0.01454 -3.09315 D17 -1.60471 0.00091 0.00000 -0.00272 -0.00254 -1.60725 D18 -2.82350 -0.00051 0.00000 -0.03248 -0.03254 -2.85604 D19 -0.25607 -0.00091 0.00000 -0.04656 -0.04640 -0.30247 D20 1.21784 -0.00003 0.00000 -0.03455 -0.03440 1.18343 D21 -1.86898 -0.00151 0.00000 -0.00993 -0.00973 -1.87871 D22 1.81747 -0.00064 0.00000 0.00484 0.00489 1.82236 D23 0.12402 -0.00032 0.00000 -0.03683 -0.03768 0.08634 D24 1.96028 0.00088 0.00000 0.04938 0.04953 2.00981 D25 -0.28094 0.00077 0.00000 0.08689 0.08756 -0.19338 D26 -2.25649 -0.00005 0.00000 0.05678 0.05669 -2.19980 D27 1.93970 0.00186 0.00000 0.06927 0.06946 2.00916 D28 -0.28574 0.00083 0.00000 0.09238 0.09183 -0.19390 D29 -2.27346 0.00126 0.00000 0.07436 0.07389 -2.19958 D30 -0.03391 0.00000 0.00000 -0.02252 -0.02193 -0.05584 D31 0.34322 -0.00006 0.00000 -0.02466 -0.02416 0.31906 D32 -1.84221 -0.00003 0.00000 0.01646 0.01611 -1.82610 D33 -1.46507 -0.00009 0.00000 0.01431 0.01387 -1.45120 D34 1.86780 -0.00003 0.00000 0.00270 0.00212 1.86992 D35 2.24493 -0.00009 0.00000 0.00055 -0.00011 2.24482 D36 -1.11921 -0.00124 0.00000 -0.04424 -0.04352 -1.16274 D37 1.66560 -0.00222 0.00000 -0.04526 -0.04476 1.62083 D38 0.34738 0.00020 0.00000 -0.02456 -0.02462 0.32276 D39 3.13219 -0.00078 0.00000 -0.02558 -0.02586 3.10633 D40 2.89304 0.00017 0.00000 -0.01215 -0.01207 2.88097 D41 -0.60533 -0.00082 0.00000 -0.01317 -0.01331 -0.61864 D42 -1.63825 0.00193 0.00000 0.02261 0.02338 -1.61487 D43 0.63708 0.00005 0.00000 -0.00433 -0.00404 0.63304 D44 -3.08740 0.00078 0.00000 -0.00947 -0.00904 -3.09644 D45 1.14668 0.00089 0.00000 0.02157 0.02207 1.16875 D46 -2.86117 -0.00099 0.00000 -0.00537 -0.00536 -2.86652 D47 -0.30246 -0.00025 0.00000 -0.01051 -0.01036 -0.31282 D48 0.12802 -0.00038 0.00000 -0.04141 -0.04125 0.08677 D49 -1.88478 0.00093 0.00000 0.00572 0.00605 -1.87873 D50 1.81416 0.00020 0.00000 0.00783 0.00786 1.82202 Item Value Threshold Converged? Maximum Force 0.003459 0.000450 NO RMS Force 0.001153 0.000300 NO Maximum Displacement 0.134458 0.001800 NO RMS Displacement 0.035283 0.001200 NO Predicted change in Energy=-1.048672D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.212311 0.665916 1.585802 2 1 0 2.135079 1.214028 1.665413 3 1 0 1.259052 -0.325000 1.998224 4 6 0 0.007954 1.355136 1.645000 5 1 0 0.018694 2.415362 1.463099 6 6 0 -1.198121 0.678252 1.514950 7 1 0 -1.295298 -0.303671 1.939120 8 1 0 -2.113561 1.243880 1.519619 9 6 0 1.266884 0.097982 -0.357922 10 1 0 2.194694 -0.446545 -0.375274 11 1 0 1.332303 1.084799 -0.778360 12 6 0 0.071067 -0.599124 -0.476377 13 1 0 0.077612 -1.656878 -0.280094 14 6 0 -1.143856 0.072171 -0.415374 15 1 0 -1.221835 1.052182 -0.848451 16 1 0 -2.055195 -0.497584 -0.467791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076227 0.000000 3 H 1.074334 1.801886 0.000000 4 C 1.388885 2.131898 2.124352 0.000000 5 H 2.121400 2.441970 3.055231 1.075771 0.000000 6 C 2.411504 3.379336 2.697734 1.389137 2.121527 7 H 2.711649 3.761092 2.555123 2.129933 3.057174 8 H 3.376365 4.251245 3.750329 2.128127 2.433531 9 C 2.025732 2.468442 2.393825 2.678999 3.200679 10 H 2.459363 2.631626 2.554152 3.479855 4.037958 11 H 2.403980 2.575495 3.114854 2.774825 2.918922 12 C 2.674948 3.483522 2.758641 2.885022 3.584890 13 H 3.188179 4.032403 2.891442 3.575342 4.430049 14 C 3.147818 4.047829 3.428873 2.686597 3.220361 15 H 3.464081 4.196972 4.019328 2.796688 2.956423 16 H 4.030827 5.003855 4.134640 3.486121 4.063817 6 7 8 9 10 6 C 0.000000 7 H 1.074029 0.000000 8 H 1.076098 1.800125 0.000000 9 C 3.149700 3.464463 4.033069 0.000000 10 H 4.043428 4.190093 5.000921 1.075938 0.000000 11 H 3.439127 4.027013 4.144875 1.074642 1.803111 12 C 2.684755 2.790855 3.486153 1.389232 2.131500 13 H 3.209753 2.939552 4.056427 2.121311 2.440492 14 C 2.023964 2.389108 2.461184 2.411562 3.378844 15 H 2.392917 3.100692 2.537652 2.710136 3.760685 16 H 2.459355 2.531456 2.643086 3.376829 4.251202 11 12 13 14 15 11 H 0.000000 12 C 2.125442 0.000000 13 H 3.056028 1.075831 0.000000 14 C 2.699729 1.389387 2.121296 0.000000 15 H 2.555308 2.129988 3.057875 1.074271 0.000000 16 H 3.751737 2.128702 2.434760 1.076061 1.800324 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 -0.968760 1.210222 0.265600 2 1 0 -1.295109 2.138331 -0.170721 3 1 0 -0.800290 1.264273 1.325265 4 6 0 -1.416446 0.012530 -0.276722 5 1 0 -1.815760 0.023753 -1.275574 6 6 0 -0.988424 -1.201124 0.246290 7 1 0 -0.839057 -1.290484 1.306121 8 1 0 -1.316201 -2.112545 -0.222604 9 6 0 0.985527 1.198900 -0.267525 10 1 0 1.313448 2.122404 0.176606 11 1 0 0.829453 1.256668 -1.329202 12 6 0 1.414564 -0.004249 0.278665 13 1 0 1.800863 0.002280 1.282729 14 6 0 0.974394 -1.212551 -0.247314 15 1 0 0.828268 -1.298553 -1.308119 16 1 0 1.289251 -2.128492 0.221541 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5932193 4.0181455 2.4665190 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 231.6156847767 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Allyl Fragments\Exercises (b)-(d) v2\TSOptimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000143 -0.002718 -0.002525 Ang= 0.43 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=4724649. 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) = -231.619265021 A.U. after 13 cycles NFock= 13 Conv=0.54D-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 0.000045765 -0.000300833 0.000321280 2 1 -0.000213977 -0.000015249 -0.000615198 3 1 0.000404355 0.000105470 0.000040123 4 6 0.000128580 -0.000245362 -0.000665932 5 1 0.000009456 -0.000000081 -0.000147970 6 6 -0.000842458 -0.000134142 -0.000303745 7 1 0.000514604 -0.000102078 0.000161476 8 1 -0.000093090 -0.000113779 0.000026352 9 6 -0.000214646 0.000037297 0.000080573 10 1 -0.000046206 0.000001727 -0.000029175 11 1 0.000365404 -0.000142416 0.000541596 12 6 0.000074568 0.000761115 0.000675302 13 1 0.000002724 -0.000034968 -0.000135465 14 6 -0.000585695 0.000089645 0.000026656 15 1 0.000528722 0.000009554 -0.000000185 16 1 -0.000078106 0.000084101 0.000024311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842458 RMS 0.000312652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000508656 RMS 0.000171289 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 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 --- -0.07920 0.00343 0.00986 0.01273 0.01579 Eigenvalues --- 0.01621 0.01718 0.01783 0.02065 0.02408 Eigenvalues --- 0.02464 0.02680 0.02975 0.03088 0.03844 Eigenvalues --- 0.04395 0.06136 0.06634 0.07245 0.07936 Eigenvalues --- 0.08138 0.08755 0.09234 0.09813 0.14051 Eigenvalues --- 0.14297 0.14607 0.17508 0.28377 0.30291 Eigenvalues --- 0.31537 0.34791 0.37059 0.38660 0.39083 Eigenvalues --- 0.40149 0.40240 0.40306 0.41037 0.44279 Eigenvalues --- 0.48414 0.54645 Eigenvectors required to have negative eigenvalues: R11 R12 R6 R4 A14 1 -0.24106 -0.23846 0.20164 0.18920 0.18531 A16 A29 A34 R8 R17 1 -0.18361 0.18350 -0.18236 0.16896 0.16396 RFO step: Lambda0=8.981491648D-07 Lambda=-2.35924521D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02557603 RMS(Int)= 0.00045965 Iteration 2 RMS(Cart)= 0.00052924 RMS(Int)= 0.00019286 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00019286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03377 -0.00002 0.00000 -0.00140 -0.00118 2.03260 R2 2.03020 -0.00017 0.00000 -0.00056 -0.00047 2.02973 R3 2.62461 0.00016 0.00000 0.00249 0.00256 2.62717 R4 4.54286 -0.00023 0.00000 -0.03609 -0.03616 4.50670 R5 4.86698 -0.00051 0.00000 -0.10199 -0.10201 4.76497 R6 4.52367 -0.00006 0.00000 -0.00986 -0.00992 4.51376 R7 2.03291 0.00003 0.00000 0.00049 0.00049 2.03341 R8 2.62509 0.00028 0.00000 0.00072 0.00071 2.62580 R9 2.02962 -0.00005 0.00000 0.00139 0.00139 2.03101 R10 2.03353 0.00002 0.00000 -0.00030 -0.00030 2.03323 R11 4.52196 -0.00023 0.00000 -0.00218 -0.00211 4.51984 R12 4.51476 -0.00006 0.00000 0.01582 0.01580 4.53056 R13 2.03323 -0.00004 0.00000 0.00012 0.00012 2.03334 R14 2.03078 -0.00022 0.00000 -0.00096 -0.00098 2.02980 R15 2.62527 -0.00019 0.00000 0.00061 0.00062 2.62589 R16 2.03303 0.00001 0.00000 0.00027 0.00027 2.03330 R17 2.62556 -0.00004 0.00000 -0.00059 -0.00066 2.62490 R18 2.03008 -0.00015 0.00000 0.00011 0.00003 2.03010 R19 2.03346 0.00002 0.00000 -0.00009 -0.00009 2.03337 A1 1.98673 0.00005 0.00000 -0.00033 -0.00049 1.98624 A2 2.08015 0.00003 0.00000 -0.00657 -0.00647 2.07368 A3 2.07039 0.00000 0.00000 0.01042 0.01052 2.08092 A4 2.13657 0.00027 0.00000 0.01142 0.01095 2.14752 A5 1.56953 -0.00025 0.00000 0.01339 0.01310 1.58263 A6 0.99955 -0.00027 0.00000 -0.01090 -0.01125 0.98830 A7 2.06372 -0.00011 0.00000 -0.00275 -0.00270 2.06102 A8 2.10258 0.00032 0.00000 0.00272 0.00260 2.10518 A9 2.06356 -0.00017 0.00000 -0.00217 -0.00216 2.06141 A10 2.07952 -0.00018 0.00000 -0.01021 -0.01007 2.06946 A11 2.07381 0.00017 0.00000 0.00639 0.00651 2.08032 A12 1.59572 -0.00027 0.00000 -0.03114 -0.03124 1.56448 A13 1.98435 0.00002 0.00000 0.00406 0.00388 1.98824 A14 2.13179 0.00039 0.00000 0.02428 0.02397 2.15576 A15 1.48441 -0.00007 0.00000 0.01144 0.01149 1.49589 A16 1.00182 -0.00038 0.00000 -0.01764 -0.01799 0.98383 A17 1.50001 -0.00010 0.00000 -0.00974 -0.00961 1.49040 A18 2.15021 0.00018 0.00000 -0.00741 -0.00788 2.14233 A19 1.56324 0.00007 0.00000 0.03023 0.03018 1.59342 A20 1.98879 0.00001 0.00000 -0.00738 -0.00742 1.98137 A21 2.07938 0.00015 0.00000 -0.00538 -0.00541 2.07397 A22 2.07125 -0.00021 0.00000 0.00350 0.00350 2.07475 A23 0.99107 -0.00019 0.00000 0.00073 0.00037 0.99143 A24 1.25962 -0.00010 0.00000 0.01987 0.01948 1.27911 A25 2.06300 -0.00014 0.00000 -0.00118 -0.00108 2.06192 A26 2.10192 0.00035 0.00000 0.00374 0.00352 2.10543 A27 2.06275 -0.00014 0.00000 -0.00057 -0.00051 2.06224 A28 1.59349 -0.00015 0.00000 -0.02748 -0.02761 1.56588 A29 2.13673 0.00033 0.00000 0.01209 0.01169 2.14842 A30 1.48170 -0.00005 0.00000 0.01886 0.01890 1.50060 A31 2.07892 -0.00024 0.00000 -0.00760 -0.00747 2.07145 A32 2.07443 0.00017 0.00000 0.00486 0.00503 2.07946 A33 1.98440 0.00005 0.00000 0.00348 0.00327 1.98767 A34 0.99865 -0.00031 0.00000 -0.00973 -0.01011 0.98854 D1 -1.83167 -0.00006 0.00000 0.01147 0.01144 -1.82022 D2 1.86784 -0.00021 0.00000 0.00772 0.00754 1.87538 D3 -0.05506 -0.00007 0.00000 -0.02997 -0.03029 -0.08535 D4 0.32557 -0.00018 0.00000 -0.01647 -0.01652 0.30905 D5 3.11622 -0.00010 0.00000 -0.02390 -0.02406 3.09216 D6 2.87917 -0.00002 0.00000 -0.01012 -0.01013 2.86904 D7 -0.61337 0.00006 0.00000 -0.01755 -0.01767 -0.63103 D8 -1.17713 0.00013 0.00000 0.01731 0.01726 -1.15987 D9 1.61352 0.00022 0.00000 0.00988 0.00972 1.62324 D10 0.12358 0.00016 0.00000 0.06641 0.06676 0.19033 D11 -2.04972 0.00024 0.00000 0.03797 0.03790 -2.01181 D12 2.15083 0.00014 0.00000 0.04807 0.04791 2.19874 D13 0.12452 0.00016 0.00000 0.06562 0.06527 0.18978 D14 -2.05095 0.00029 0.00000 0.04056 0.04032 -2.01063 D15 0.63646 -0.00014 0.00000 -0.02032 -0.02021 0.61625 D16 -3.09315 -0.00010 0.00000 -0.01852 -0.01835 -3.11150 D17 -1.60725 -0.00034 0.00000 -0.02274 -0.02283 -1.63008 D18 -2.85604 -0.00004 0.00000 -0.02786 -0.02786 -2.88390 D19 -0.30247 -0.00001 0.00000 -0.02607 -0.02600 -0.32846 D20 1.18343 -0.00024 0.00000 -0.03028 -0.03047 1.15296 D21 -1.87871 0.00013 0.00000 0.00767 0.00796 -1.87075 D22 1.82236 0.00004 0.00000 0.00490 0.00503 1.82740 D23 0.08634 -0.00010 0.00000 -0.02623 -0.02655 0.05979 D24 2.00981 -0.00004 0.00000 0.03370 0.03348 2.04330 D25 -0.19338 0.00022 0.00000 0.05966 0.06004 -0.13334 D26 -2.19980 0.00016 0.00000 0.04254 0.04235 -2.15744 D27 2.00916 -0.00004 0.00000 0.03523 0.03506 2.04422 D28 -0.19390 0.00023 0.00000 0.06111 0.06111 -0.13280 D29 -2.19958 0.00014 0.00000 0.04213 0.04185 -2.15773 D30 -0.05584 -0.00007 0.00000 -0.02931 -0.02905 -0.08489 D31 0.31906 -0.00007 0.00000 -0.03613 -0.03633 0.28273 D32 -1.82610 -0.00004 0.00000 -0.00643 -0.00633 -1.83243 D33 -1.45120 -0.00004 0.00000 -0.01324 -0.01361 -1.46481 D34 1.86992 -0.00001 0.00000 0.01162 0.01158 1.88151 D35 2.24482 -0.00001 0.00000 0.00481 0.00430 2.24912 D36 -1.16274 0.00004 0.00000 -0.01031 -0.01031 -1.17305 D37 1.62083 0.00021 0.00000 -0.00425 -0.00439 1.61644 D38 0.32276 -0.00005 0.00000 -0.00424 -0.00434 0.31842 D39 3.10633 0.00012 0.00000 0.00182 0.00158 3.10791 D40 2.88097 -0.00013 0.00000 -0.02366 -0.02363 2.85734 D41 -0.61864 0.00004 0.00000 -0.01761 -0.01771 -0.63636 D42 -1.61487 -0.00024 0.00000 -0.00283 -0.00282 -1.61769 D43 0.63304 -0.00005 0.00000 -0.01160 -0.01151 0.62153 D44 -3.09644 -0.00009 0.00000 -0.00909 -0.00890 -3.10534 D45 1.16875 -0.00006 0.00000 0.00311 0.00299 1.17174 D46 -2.86652 0.00012 0.00000 -0.00567 -0.00570 -2.87223 D47 -0.31282 0.00009 0.00000 -0.00315 -0.00310 -0.31592 D48 0.08677 -0.00010 0.00000 -0.02740 -0.02742 0.05935 D49 -1.87873 0.00006 0.00000 0.00945 0.00978 -1.86896 D50 1.82202 0.00005 0.00000 0.00637 0.00649 1.82851 Item Value Threshold Converged? Maximum Force 0.000509 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.079281 0.001800 NO RMS Displacement 0.025616 0.001200 NO Predicted change in Energy=-1.247262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.214469 0.675191 1.581099 2 1 0 2.125250 1.245344 1.629327 3 1 0 1.291880 -0.303182 2.017507 4 6 0 -0.000889 1.348104 1.634542 5 1 0 -0.004251 2.404830 1.431653 6 6 0 -1.199381 0.654973 1.516491 7 1 0 -1.267370 -0.330151 1.940783 8 1 0 -2.125778 1.201927 1.533019 9 6 0 1.267132 0.086267 -0.338978 10 1 0 2.183238 -0.477907 -0.354243 11 1 0 1.360475 1.067084 -0.766791 12 6 0 0.060876 -0.590959 -0.470089 13 1 0 0.051118 -1.650735 -0.284343 14 6 0 -1.145605 0.095222 -0.415507 15 1 0 -1.197079 1.082085 -0.836862 16 1 0 -2.066299 -0.457187 -0.486022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075603 0.000000 3 H 1.074085 1.800867 0.000000 4 C 1.390238 2.128627 2.131820 0.000000 5 H 2.121146 2.432746 3.058841 1.076032 0.000000 6 C 2.414800 3.378527 2.715780 1.389515 2.120739 7 H 2.701779 3.753539 2.560542 2.124687 3.055290 8 H 3.381865 4.252340 3.765696 2.132329 2.440928 9 C 2.009054 2.440092 2.388578 2.663624 3.182339 10 H 2.452284 2.628214 2.539734 3.472750 4.035431 11 H 2.384844 2.521515 3.103973 2.774651 2.912936 12 C 2.672318 3.470042 2.790398 2.862386 3.549030 13 H 3.200499 4.043690 2.941752 3.560598 4.404011 14 C 3.145274 4.025247 3.466932 2.661351 3.170012 15 H 3.439137 4.140847 4.032531 2.758528 2.884208 16 H 4.039642 4.994236 4.191509 3.467245 4.015054 6 7 8 9 10 6 C 0.000000 7 H 1.074763 0.000000 8 H 1.075937 1.802885 0.000000 9 C 3.138452 3.434299 4.032481 0.000000 10 H 4.028049 4.146766 4.995119 1.076000 0.000000 11 H 3.454863 4.023529 4.178668 1.074123 1.798369 12 C 2.662160 2.764880 3.465304 1.389560 2.128525 13 H 3.181673 2.904056 4.022357 2.121049 2.434409 14 C 2.012170 2.397471 2.445871 2.413967 3.378376 15 H 2.391799 3.116835 2.548172 2.704048 3.754069 16 H 2.449185 2.558087 2.613947 3.380640 4.251630 11 12 13 14 15 11 H 0.000000 12 C 2.127462 0.000000 13 H 3.055112 1.075974 0.000000 14 C 2.710785 1.389036 2.120782 0.000000 15 H 2.558558 2.125100 3.054763 1.074285 0.000000 16 H 3.760986 2.131437 2.438993 1.076014 1.802218 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 -1.013403 1.178084 0.250097 2 1 0 -1.357269 2.080563 -0.223412 3 1 0 -0.877098 1.270259 1.311503 4 6 0 -1.401583 -0.046833 -0.280615 5 1 0 -1.778524 -0.065792 -1.288286 6 6 0 -0.932232 -1.235303 0.265280 7 1 0 -0.781134 -1.288430 1.328041 8 1 0 -1.225168 -2.169512 -0.180907 9 6 0 0.932143 1.236727 -0.247608 10 1 0 1.233033 2.160899 0.214071 11 1 0 0.786130 1.315265 -1.308858 12 6 0 1.404412 0.040248 0.278011 13 1 0 1.797663 0.046109 1.279531 14 6 0 1.008296 -1.175985 -0.263551 15 1 0 0.854552 -1.242328 -1.324706 16 1 0 1.362014 -2.088663 0.183336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5826645 4.0716845 2.4849236 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 232.0895211651 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Allyl Fragments\Exercises (b)-(d) v2\TSOptimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 0.000354 0.000734 -0.018664 Ang= 2.14 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=4724677. 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) = -231.619221287 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 -0.000598903 0.000839526 -0.001302358 2 1 0.000287278 0.000146109 0.000723730 3 1 -0.000531824 -0.000103693 0.000135392 4 6 -0.000324725 0.000763617 0.002083495 5 1 0.000040671 -0.000051714 0.000271990 6 6 0.001219429 0.000805432 0.000710117 7 1 -0.000496560 0.000105979 -0.000588543 8 1 0.000166067 0.000192379 0.000185946 9 6 0.000219255 -0.000349390 -0.001082966 10 1 0.000092844 -0.000169005 0.000352074 11 1 -0.000296050 0.000368025 0.000079425 12 6 -0.000286555 -0.001779820 -0.001577168 13 1 -0.000031726 0.000071977 0.000109489 14 6 0.000796830 -0.000806915 -0.000187831 15 1 -0.000420633 0.000115543 0.000280622 16 1 0.000164603 -0.000148049 -0.000193417 ------------------------------------------------------------------- Cartesian Forces: Max 0.002083495 RMS 0.000666398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001130097 RMS 0.000444850 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 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 --- -0.08011 0.00364 0.00999 0.01205 0.01536 Eigenvalues --- 0.01629 0.01713 0.02005 0.02101 0.02392 Eigenvalues --- 0.02534 0.02667 0.02962 0.03094 0.03924 Eigenvalues --- 0.04576 0.06115 0.06634 0.07287 0.07909 Eigenvalues --- 0.08492 0.09018 0.09352 0.10008 0.14066 Eigenvalues --- 0.14297 0.14602 0.18256 0.28317 0.30194 Eigenvalues --- 0.31532 0.34790 0.37041 0.38660 0.39083 Eigenvalues --- 0.40150 0.40248 0.40306 0.41178 0.44316 Eigenvalues --- 0.48418 0.54660 Eigenvectors required to have negative eigenvalues: R12 R11 R6 R4 A14 1 -0.24723 -0.24721 0.20189 0.18041 0.17847 A34 A16 A29 R8 R3 1 -0.17706 -0.17705 0.17679 0.16797 -0.16311 RFO step: Lambda0=7.057452665D-06 Lambda=-2.21265490D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01041498 RMS(Int)= 0.00007174 Iteration 2 RMS(Cart)= 0.00007669 RMS(Int)= 0.00003152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03260 0.00004 0.00000 0.00105 0.00108 2.03368 R2 2.02973 0.00048 0.00000 0.00058 0.00060 2.03033 R3 2.62717 -0.00040 0.00000 -0.00197 -0.00196 2.62520 R4 4.50670 0.00022 0.00000 0.01671 0.01671 4.52341 R5 4.76497 0.00061 0.00000 0.04725 0.04725 4.81222 R6 4.51376 0.00020 0.00000 0.00840 0.00839 4.52214 R7 2.03341 -0.00010 0.00000 -0.00039 -0.00039 2.03301 R8 2.62580 -0.00061 0.00000 0.00013 0.00012 2.62592 R9 2.03101 0.00021 0.00000 -0.00091 -0.00090 2.03011 R10 2.03323 -0.00004 0.00000 0.00017 0.00017 2.03340 R11 4.51984 0.00055 0.00000 0.00295 0.00297 4.52282 R12 4.53056 0.00023 0.00000 -0.01043 -0.01045 4.52012 R13 2.03334 0.00016 0.00000 0.00015 0.00015 2.03349 R14 2.02980 0.00060 0.00000 0.00014 0.00013 2.02993 R15 2.62589 0.00047 0.00000 -0.00103 -0.00102 2.62487 R16 2.03330 -0.00005 0.00000 -0.00023 -0.00023 2.03307 R17 2.62490 -0.00002 0.00000 0.00032 0.00032 2.62521 R18 2.03010 0.00046 0.00000 0.00022 0.00020 2.03030 R19 2.03337 -0.00005 0.00000 -0.00012 -0.00012 2.03325 A1 1.98624 -0.00005 0.00000 -0.00152 -0.00154 1.98470 A2 2.07368 -0.00014 0.00000 0.00241 0.00239 2.07607 A3 2.08092 -0.00003 0.00000 -0.00512 -0.00511 2.07581 A4 2.14752 -0.00070 0.00000 -0.00829 -0.00834 2.13919 A5 1.58263 0.00082 0.00000 0.00167 0.00163 1.58426 A6 0.98830 0.00074 0.00000 0.00852 0.00848 0.99678 A7 2.06102 0.00025 0.00000 0.00121 0.00122 2.06224 A8 2.10518 -0.00081 0.00000 -0.00145 -0.00148 2.10371 A9 2.06141 0.00043 0.00000 0.00095 0.00095 2.06236 A10 2.06946 0.00048 0.00000 0.00680 0.00683 2.07628 A11 2.08032 -0.00043 0.00000 -0.00371 -0.00371 2.07661 A12 1.56448 0.00052 0.00000 0.01250 0.01251 1.57699 A13 1.98824 -0.00004 0.00000 -0.00282 -0.00285 1.98539 A14 2.15576 -0.00113 0.00000 -0.01587 -0.01589 2.13987 A15 1.49589 0.00042 0.00000 0.00080 0.00079 1.49668 A16 0.98383 0.00113 0.00000 0.01309 0.01305 0.99688 A17 1.49040 0.00021 0.00000 -0.00168 -0.00165 1.48875 A18 2.14233 -0.00075 0.00000 -0.00193 -0.00199 2.14033 A19 1.59342 0.00004 0.00000 -0.01065 -0.01064 1.58278 A20 1.98137 0.00006 0.00000 0.00547 0.00545 1.98683 A21 2.07397 -0.00043 0.00000 0.00206 0.00200 2.07597 A22 2.07475 0.00056 0.00000 0.00124 0.00119 2.07594 A23 0.99143 0.00074 0.00000 0.00480 0.00476 0.99620 A24 1.27911 0.00058 0.00000 -0.00245 -0.00251 1.27659 A25 2.06192 0.00044 0.00000 0.00091 0.00091 2.06283 A26 2.10543 -0.00091 0.00000 -0.00270 -0.00272 2.10272 A27 2.06224 0.00031 0.00000 0.00043 0.00043 2.06267 A28 1.56588 0.00042 0.00000 0.01274 0.01275 1.57863 A29 2.14842 -0.00103 0.00000 -0.00663 -0.00670 2.14172 A30 1.50060 0.00030 0.00000 -0.00644 -0.00644 1.49416 A31 2.07145 0.00051 0.00000 0.00189 0.00192 2.07337 A32 2.07946 -0.00041 0.00000 -0.00236 -0.00233 2.07713 A33 1.98767 -0.00003 0.00000 -0.00027 -0.00031 1.98736 A34 0.98854 0.00100 0.00000 0.00721 0.00716 0.99570 D1 -1.82022 0.00022 0.00000 -0.00594 -0.00592 -1.82614 D2 1.87538 0.00065 0.00000 0.00065 0.00065 1.87603 D3 -0.08535 0.00008 0.00000 0.01019 0.01014 -0.07522 D4 0.30905 0.00038 0.00000 0.00709 0.00710 0.31615 D5 3.09216 0.00007 0.00000 0.00947 0.00946 3.10163 D6 2.86904 -0.00003 0.00000 -0.00122 -0.00122 2.86782 D7 -0.63103 -0.00034 0.00000 0.00116 0.00115 -0.62989 D8 -1.15987 -0.00032 0.00000 -0.01268 -0.01270 -1.17257 D9 1.62324 -0.00063 0.00000 -0.01030 -0.01034 1.61291 D10 0.19033 -0.00022 0.00000 -0.02212 -0.02207 0.16826 D11 -2.01181 -0.00051 0.00000 -0.01282 -0.01280 -2.02462 D12 2.19874 -0.00017 0.00000 -0.01632 -0.01636 2.18238 D13 0.18978 -0.00022 0.00000 -0.02138 -0.02141 0.16837 D14 -2.01063 -0.00061 0.00000 -0.01337 -0.01342 -2.02405 D15 0.61625 0.00021 0.00000 0.00823 0.00826 0.62450 D16 -3.11150 0.00022 0.00000 0.00781 0.00784 -3.10366 D17 -1.63008 0.00101 0.00000 0.01595 0.01591 -1.61416 D18 -2.88390 -0.00014 0.00000 0.01066 0.01067 -2.87323 D19 -0.32846 -0.00013 0.00000 0.01024 0.01026 -0.31820 D20 1.15296 0.00067 0.00000 0.01839 0.01833 1.17129 D21 -1.87075 -0.00016 0.00000 -0.00188 -0.00181 -1.87256 D22 1.82740 -0.00003 0.00000 -0.00098 -0.00092 1.82647 D23 0.05979 0.00010 0.00000 0.00938 0.00932 0.06911 D24 2.04330 0.00030 0.00000 -0.00966 -0.00972 2.03358 D25 -0.13334 -0.00022 0.00000 -0.02123 -0.02113 -0.15447 D26 -2.15744 -0.00019 0.00000 -0.01454 -0.01454 -2.17198 D27 2.04422 0.00030 0.00000 -0.01232 -0.01235 2.03186 D28 -0.13280 -0.00023 0.00000 -0.02183 -0.02184 -0.15463 D29 -2.15773 -0.00016 0.00000 -0.01546 -0.01551 -2.17323 D30 -0.08489 0.00008 0.00000 0.00955 0.00957 -0.07532 D31 0.28273 0.00006 0.00000 0.01084 0.01080 0.29353 D32 -1.83243 0.00019 0.00000 0.00884 0.00887 -1.82355 D33 -1.46481 0.00016 0.00000 0.01012 0.01010 -1.45471 D34 1.88151 0.00001 0.00000 -0.00663 -0.00663 1.87487 D35 2.24912 -0.00002 0.00000 -0.00535 -0.00541 2.24372 D36 -1.17305 -0.00031 0.00000 0.00256 0.00254 -1.17051 D37 1.61644 -0.00074 0.00000 -0.00165 -0.00167 1.61477 D38 0.31842 -0.00004 0.00000 -0.00527 -0.00527 0.31314 D39 3.10791 -0.00048 0.00000 -0.00947 -0.00949 3.09842 D40 2.85734 0.00033 0.00000 0.01212 0.01213 2.86947 D41 -0.63636 -0.00010 0.00000 0.00791 0.00792 -0.62844 D42 -1.61769 0.00074 0.00000 -0.00014 -0.00015 -1.61784 D43 0.62153 0.00000 0.00000 0.00143 0.00144 0.62297 D44 -3.10534 0.00014 0.00000 -0.00001 0.00001 -3.10533 D45 1.17174 0.00033 0.00000 -0.00425 -0.00427 1.16747 D46 -2.87223 -0.00041 0.00000 -0.00268 -0.00268 -2.87491 D47 -0.31592 -0.00027 0.00000 -0.00412 -0.00411 -0.32003 D48 0.05935 0.00011 0.00000 0.00988 0.00989 0.06924 D49 -1.86896 -0.00012 0.00000 -0.00484 -0.00479 -1.87375 D50 1.82851 -0.00012 0.00000 -0.00275 -0.00273 1.82578 Item Value Threshold Converged? Maximum Force 0.001130 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.041874 0.001800 NO RMS Displacement 0.010398 0.001200 NO Predicted change in Energy=-1.081589D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.212961 0.675924 1.581870 2 1 0 2.128236 1.238533 1.644308 3 1 0 1.280478 -0.307819 2.008521 4 6 0 0.001700 1.353398 1.643087 5 1 0 0.002210 2.412440 1.453812 6 6 0 -1.199109 0.665374 1.518170 7 1 0 -1.279470 -0.320931 1.936311 8 1 0 -2.121461 1.219320 1.533940 9 6 0 1.267014 0.086804 -0.351695 10 1 0 2.187170 -0.471025 -0.360794 11 1 0 1.351464 1.070450 -0.775015 12 6 0 0.064734 -0.597603 -0.476140 13 1 0 0.060378 -1.656275 -0.284676 14 6 0 -1.143870 0.084798 -0.417066 15 1 0 -1.202943 1.070380 -0.840681 16 1 0 -2.061707 -0.472862 -0.482365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076175 0.000000 3 H 1.074402 1.800707 0.000000 4 C 1.389199 2.129636 2.128017 0.000000 5 H 2.120803 2.436048 3.056383 1.075823 0.000000 6 C 2.412934 3.378705 2.708487 1.389576 2.121214 7 H 2.707686 3.758942 2.561000 2.128556 3.057258 8 H 3.378749 4.251173 3.759065 2.130188 2.437198 9 C 2.022043 2.460124 2.393016 2.680380 3.204398 10 H 2.457340 2.635621 2.542121 3.481428 4.047371 11 H 2.393688 2.546518 3.106885 2.783728 2.930716 12 C 2.678750 3.482202 2.781285 2.881233 3.576169 13 H 3.201811 4.046841 2.926727 3.574611 4.424948 14 C 3.146399 4.035721 3.451823 2.676921 3.198687 15 H 3.443972 4.159350 4.023029 2.774953 2.918598 16 H 4.037850 5.000723 4.171565 3.480003 4.041473 6 7 8 9 10 6 C 0.000000 7 H 1.074289 0.000000 8 H 1.076028 1.800895 0.000000 9 C 3.148476 3.447578 4.039798 0.000000 10 H 4.035938 4.161347 5.001158 1.076077 0.000000 11 H 3.453724 4.026046 4.173086 1.074194 1.801701 12 C 2.677627 2.775491 3.481534 1.389019 2.129333 13 H 3.197908 2.917383 4.041884 2.121033 2.435950 14 C 2.021203 2.391942 2.459522 2.411770 3.377563 15 H 2.393371 3.106974 2.550428 2.703186 3.754874 16 H 2.458007 2.546561 2.632971 3.377970 4.250615 11 12 13 14 15 11 H 0.000000 12 C 2.127769 0.000000 13 H 3.056528 1.075854 0.000000 14 C 2.706720 1.389203 2.121102 0.000000 15 H 2.555251 2.126514 3.056103 1.074389 0.000000 16 H 3.757285 2.130106 2.437784 1.075952 1.802071 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 -0.968252 1.214045 0.254356 2 1 0 -1.285895 2.134782 -0.203356 3 1 0 -0.815207 1.289121 1.315149 4 6 0 -1.413847 0.010265 -0.276899 5 1 0 -1.806259 0.011718 -1.278600 6 6 0 -0.986673 -1.198816 0.258422 7 1 0 -0.829834 -1.271834 1.318689 8 1 0 -1.319608 -2.116249 -0.194688 9 6 0 0.988582 1.198660 -0.254784 10 1 0 1.317794 2.114097 0.205147 11 1 0 0.837677 1.275573 -1.315541 12 6 0 1.413416 -0.011849 0.277717 13 1 0 1.803645 -0.017068 1.280291 14 6 0 0.967156 -1.213012 -0.258890 15 1 0 0.810837 -1.279533 -1.319762 16 1 0 1.284566 -2.136371 0.193139 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908946 4.0287948 2.4696242 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 231.7057291709 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Allyl Fragments\Exercises (b)-(d) v2\TSOptimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999808 -0.000385 -0.000712 0.019600 Ang= -2.25 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) = -231.619317410 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 0.000270509 -0.000081636 0.000426083 2 1 -0.000067614 -0.000037218 -0.000182179 3 1 -0.000202248 0.000028211 -0.000160277 4 6 -0.000080768 -0.000336909 -0.000415130 5 1 -0.000048434 0.000037745 0.000051227 6 6 0.000043219 -0.000040550 -0.000107772 7 1 0.000183334 0.000076347 0.000097155 8 1 0.000009143 0.000019884 -0.000158566 9 6 0.000325856 -0.000107256 0.000138238 10 1 0.000015380 0.000122137 -0.000093374 11 1 -0.000086325 0.000049565 0.000067974 12 6 -0.000037929 0.000086915 0.000414531 13 1 0.000012924 -0.000015343 -0.000068351 14 6 -0.000131364 0.000254525 -0.000084803 15 1 -0.000151831 -0.000112123 0.000022800 16 1 -0.000053851 0.000055706 0.000052442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426083 RMS 0.000161474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196094 RMS 0.000084075 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 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 --- -0.07882 0.00506 0.00955 0.01244 0.01552 Eigenvalues --- 0.01638 0.01709 0.02105 0.02233 0.02427 Eigenvalues --- 0.02528 0.02760 0.02973 0.03076 0.03918 Eigenvalues --- 0.04838 0.06103 0.06653 0.07387 0.07926 Eigenvalues --- 0.08538 0.09296 0.09439 0.10165 0.14054 Eigenvalues --- 0.14317 0.14630 0.18678 0.28417 0.30280 Eigenvalues --- 0.31548 0.34799 0.37071 0.38685 0.39084 Eigenvalues --- 0.40150 0.40254 0.40312 0.41291 0.44518 Eigenvalues --- 0.48440 0.54668 Eigenvectors required to have negative eigenvalues: R12 R11 R6 R4 A29 1 -0.24349 -0.23850 0.19804 0.19008 0.17800 A34 A14 A16 R8 R17 1 -0.17722 0.17560 -0.17516 0.16661 0.16371 RFO step: Lambda0=2.066268009D-07 Lambda=-1.11137019D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00349940 RMS(Int)= 0.00000977 Iteration 2 RMS(Cart)= 0.00000981 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03368 -0.00003 0.00000 -0.00036 -0.00036 2.03332 R2 2.03033 -0.00012 0.00000 -0.00033 -0.00033 2.03000 R3 2.62520 0.00000 0.00000 0.00025 0.00025 2.62546 R4 4.52341 0.00000 0.00000 -0.00128 -0.00128 4.52213 R5 4.81222 -0.00012 0.00000 0.00088 0.00088 4.81310 R6 4.52214 -0.00007 0.00000 -0.00197 -0.00197 4.52018 R7 2.03301 0.00003 0.00000 0.00006 0.00006 2.03308 R8 2.62592 -0.00018 0.00000 -0.00080 -0.00080 2.62512 R9 2.03011 -0.00008 0.00000 -0.00013 -0.00013 2.02999 R10 2.03340 0.00000 0.00000 -0.00008 -0.00008 2.03332 R11 4.52282 -0.00014 0.00000 -0.00186 -0.00186 4.52095 R12 4.52012 -0.00008 0.00000 0.00064 0.00064 4.52076 R13 2.03349 -0.00005 0.00000 -0.00018 -0.00018 2.03331 R14 2.02993 -0.00004 0.00000 0.00020 0.00020 2.03013 R15 2.62487 0.00011 0.00000 0.00066 0.00066 2.62553 R16 2.03307 0.00000 0.00000 0.00000 0.00000 2.03307 R17 2.62521 0.00015 0.00000 0.00003 0.00003 2.62524 R18 2.03030 -0.00013 0.00000 -0.00037 -0.00037 2.02993 R19 2.03325 0.00001 0.00000 0.00008 0.00008 2.03333 A1 1.98470 0.00005 0.00000 0.00169 0.00168 1.98638 A2 2.07607 0.00004 0.00000 0.00099 0.00099 2.07706 A3 2.07581 -0.00004 0.00000 -0.00087 -0.00087 2.07493 A4 2.13919 0.00009 0.00000 0.00133 0.00132 2.14051 A5 1.58426 -0.00011 0.00000 -0.00499 -0.00500 1.57926 A6 0.99678 -0.00007 0.00000 -0.00069 -0.00069 0.99609 A7 2.06224 0.00000 0.00000 0.00059 0.00059 2.06283 A8 2.10371 0.00011 0.00000 -0.00052 -0.00052 2.10319 A9 2.06236 -0.00008 0.00000 0.00057 0.00057 2.06292 A10 2.07628 -0.00020 0.00000 -0.00194 -0.00194 2.07434 A11 2.07661 0.00007 0.00000 0.00058 0.00058 2.07719 A12 1.57699 0.00009 0.00000 0.00329 0.00329 1.58028 A13 1.98539 0.00010 0.00000 0.00142 0.00142 1.98681 A14 2.13987 0.00016 0.00000 0.00098 0.00098 2.14085 A15 1.49668 -0.00017 0.00000 -0.00442 -0.00441 1.49227 A16 0.99688 -0.00016 0.00000 -0.00100 -0.00100 0.99588 A17 1.48875 0.00003 0.00000 0.00392 0.00392 1.49267 A18 2.14033 0.00010 0.00000 0.00153 0.00152 2.14186 A19 1.58278 -0.00010 0.00000 -0.00376 -0.00376 1.57902 A20 1.98683 -0.00006 0.00000 -0.00035 -0.00035 1.98648 A21 2.07597 0.00011 0.00000 0.00111 0.00111 2.07708 A22 2.07594 -0.00004 0.00000 -0.00124 -0.00123 2.07471 A23 0.99620 -0.00010 0.00000 -0.00096 -0.00097 0.99523 A24 1.27659 -0.00010 0.00000 -0.00295 -0.00296 1.27363 A25 2.06283 -0.00009 0.00000 -0.00018 -0.00018 2.06265 A26 2.10272 0.00013 0.00000 0.00056 0.00056 2.10327 A27 2.06267 -0.00001 0.00000 0.00013 0.00013 2.06281 A28 1.57863 -0.00016 0.00000 0.00087 0.00087 1.57950 A29 2.14172 0.00014 0.00000 -0.00070 -0.00070 2.14102 A30 1.49416 0.00001 0.00000 -0.00147 -0.00147 1.49269 A31 2.07337 0.00003 0.00000 0.00155 0.00155 2.07492 A32 2.07713 0.00006 0.00000 0.00006 0.00006 2.07719 A33 1.98736 -0.00007 0.00000 -0.00102 -0.00102 1.98634 A34 0.99570 -0.00014 0.00000 0.00010 0.00009 0.99579 D1 -1.82614 0.00001 0.00000 0.00075 0.00075 -1.82539 D2 1.87603 -0.00010 0.00000 -0.00272 -0.00273 1.87331 D3 -0.07522 0.00003 0.00000 0.00423 0.00423 -0.07099 D4 0.31615 -0.00009 0.00000 -0.00064 -0.00064 0.31550 D5 3.10163 0.00000 0.00000 0.00148 0.00147 3.10310 D6 2.86782 0.00003 0.00000 0.00319 0.00319 2.87101 D7 -0.62989 0.00012 0.00000 0.00531 0.00531 -0.62458 D8 -1.17257 0.00004 0.00000 0.00086 0.00086 -1.17171 D9 1.61291 0.00012 0.00000 0.00297 0.00297 1.61588 D10 0.16826 -0.00005 0.00000 -0.00959 -0.00959 0.15867 D11 -2.02462 0.00004 0.00000 -0.00513 -0.00513 -2.02975 D12 2.18238 -0.00008 0.00000 -0.00704 -0.00704 2.17535 D13 0.16837 -0.00005 0.00000 -0.00958 -0.00958 0.15879 D14 -2.02405 0.00004 0.00000 -0.00573 -0.00573 -2.02978 D15 0.62450 -0.00001 0.00000 0.00108 0.00108 0.62558 D16 -3.10366 -0.00003 0.00000 0.00165 0.00165 -3.10200 D17 -1.61416 -0.00018 0.00000 -0.00160 -0.00159 -1.61576 D18 -2.87323 0.00009 0.00000 0.00320 0.00320 -2.87003 D19 -0.31820 0.00007 0.00000 0.00377 0.00377 -0.31443 D20 1.17129 -0.00007 0.00000 0.00053 0.00053 1.17182 D21 -1.87256 -0.00010 0.00000 -0.00145 -0.00145 -1.87400 D22 1.82647 -0.00007 0.00000 -0.00179 -0.00179 1.82468 D23 0.06911 -0.00001 0.00000 0.00242 0.00242 0.07153 D24 2.03358 -0.00009 0.00000 -0.00480 -0.00480 2.02878 D25 -0.15447 0.00001 0.00000 -0.00538 -0.00538 -0.15985 D26 -2.17198 -0.00003 0.00000 -0.00434 -0.00434 -2.17632 D27 2.03186 -0.00002 0.00000 -0.00289 -0.00290 2.02897 D28 -0.15463 0.00001 0.00000 -0.00524 -0.00524 -0.15987 D29 -2.17323 0.00006 0.00000 -0.00286 -0.00286 -2.17609 D30 -0.07532 0.00003 0.00000 0.00423 0.00423 -0.07108 D31 0.29353 0.00004 0.00000 0.00623 0.00623 0.29976 D32 -1.82355 -0.00003 0.00000 -0.00153 -0.00153 -1.82509 D33 -1.45471 -0.00001 0.00000 0.00047 0.00047 -1.45424 D34 1.87487 -0.00008 0.00000 -0.00108 -0.00108 1.87379 D35 2.24372 -0.00006 0.00000 0.00092 0.00091 2.24463 D36 -1.17051 0.00004 0.00000 0.00034 0.00034 -1.17017 D37 1.61477 0.00011 0.00000 0.00197 0.00197 1.61673 D38 0.31314 0.00002 0.00000 0.00270 0.00270 0.31584 D39 3.09842 0.00008 0.00000 0.00433 0.00432 3.10274 D40 2.86947 0.00001 0.00000 0.00171 0.00171 2.87118 D41 -0.62844 0.00008 0.00000 0.00334 0.00333 -0.62511 D42 -1.61784 -0.00003 0.00000 0.00176 0.00176 -1.61607 D43 0.62297 0.00004 0.00000 0.00221 0.00221 0.62518 D44 -3.10533 0.00005 0.00000 0.00296 0.00297 -3.10237 D45 1.16747 0.00002 0.00000 0.00332 0.00332 1.17079 D46 -2.87491 0.00009 0.00000 0.00378 0.00377 -2.87113 D47 -0.32003 0.00010 0.00000 0.00453 0.00453 -0.31550 D48 0.06924 -0.00001 0.00000 0.00231 0.00230 0.07154 D49 -1.87375 0.00008 0.00000 0.00022 0.00023 -1.87352 D50 1.82578 0.00003 0.00000 -0.00079 -0.00079 1.82500 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.011716 0.001800 NO RMS Displacement 0.003502 0.001200 NO Predicted change in Energy=-5.454238D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.212868 0.672875 1.582922 2 1 0 2.129768 1.232333 1.646506 3 1 0 1.275424 -0.311991 2.007298 4 6 0 0.003008 1.353340 1.641635 5 1 0 0.005833 2.412420 1.452398 6 6 0 -1.198540 0.667458 1.516765 7 1 0 -1.279481 -0.317319 1.938211 8 1 0 -2.120118 1.222699 1.528865 9 6 0 1.267037 0.089652 -0.350700 10 1 0 2.188826 -0.465222 -0.363304 11 1 0 1.347706 1.074470 -0.772293 12 6 0 0.065588 -0.596950 -0.474962 13 1 0 0.063424 -1.655790 -0.284383 14 6 0 -1.144526 0.082854 -0.416499 15 1 0 -1.207806 1.067161 -0.841975 16 1 0 -2.061226 -0.477083 -0.478896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075984 0.000000 3 H 1.074229 1.801391 0.000000 4 C 1.389331 2.130205 2.127458 0.000000 5 H 2.121318 2.437495 3.056499 1.075858 0.000000 6 C 2.412322 3.378395 2.705631 1.389153 2.121215 7 H 2.705276 3.756260 2.555844 2.126931 3.056063 8 H 3.378465 4.251524 3.756843 2.130128 2.437407 9 C 2.020390 2.457408 2.391974 2.676579 3.199539 10 H 2.456736 2.631448 2.545101 3.479188 4.042654 11 H 2.393010 2.546984 3.107028 2.777234 2.922325 12 C 2.676489 3.479618 2.776062 2.878807 3.574156 13 H 3.198551 4.042198 2.920024 3.573242 4.423806 14 C 3.146922 4.037115 3.447732 2.677104 3.200466 15 H 3.448949 4.166439 4.023288 2.777820 2.923489 16 H 4.036482 5.000387 4.164330 3.479678 4.043743 6 7 8 9 10 6 C 0.000000 7 H 1.074222 0.000000 8 H 1.075985 1.801635 0.000000 9 C 3.146483 3.448114 4.036010 0.000000 10 H 4.036319 4.165093 4.999638 1.075982 0.000000 11 H 3.448016 4.023185 4.164505 1.074298 1.801501 12 C 2.676513 2.776833 3.479045 1.389369 2.130249 13 H 3.199089 2.921442 4.042452 2.121237 2.437419 14 C 2.020443 2.392281 2.456719 2.412471 3.378528 15 H 2.392384 3.106663 2.545071 2.705868 3.756918 16 H 2.457003 2.545399 2.631318 3.378603 4.251640 11 12 13 14 15 11 H 0.000000 12 C 2.127412 0.000000 13 H 3.056428 1.075856 0.000000 14 C 2.705756 1.389218 2.121198 0.000000 15 H 2.556472 2.127321 3.056370 1.074195 0.000000 16 H 3.756889 2.130192 2.437483 1.075993 1.801345 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 -0.979635 1.204040 0.256983 2 1 0 -1.305830 2.122985 -0.197858 3 1 0 -0.824955 1.276085 1.317573 4 6 0 -1.412466 -0.003053 -0.277643 5 1 0 -1.804860 -0.003665 -1.279390 6 6 0 -0.974310 -1.208275 0.256401 7 1 0 -0.820385 -1.279755 1.317132 8 1 0 -1.295507 -2.128527 -0.199355 9 6 0 0.974228 1.208288 -0.257191 10 1 0 1.295668 2.128738 0.197985 11 1 0 0.820401 1.279492 -1.318032 12 6 0 1.412245 0.003179 0.277783 13 1 0 1.803384 0.004487 1.280018 14 6 0 0.979968 -1.204175 -0.256407 15 1 0 0.826500 -1.276972 -1.317087 16 1 0 1.305406 -2.122890 0.199460 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904947 4.0340558 2.4717469 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 231.7614808274 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Allyl Fragments\Exercises (b)-(d) v2\TSOptimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000142 0.000025 -0.005064 Ang= 0.58 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) = -231.619322266 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 -0.000025426 0.000025748 -0.000068104 2 1 0.000005083 0.000009496 -0.000015829 3 1 -0.000019616 0.000000784 0.000026061 4 6 0.000061008 0.000074839 0.000021956 5 1 0.000011411 -0.000011272 -0.000026338 6 6 -0.000035955 -0.000019278 0.000037926 7 1 -0.000052119 -0.000024894 -0.000029366 8 1 -0.000000693 -0.000004402 0.000048096 9 6 -0.000050465 -0.000003383 0.000019385 10 1 0.000000236 -0.000013260 -0.000020482 11 1 -0.000007347 -0.000020609 0.000050309 12 6 0.000063949 -0.000004093 -0.000035322 13 1 -0.000006871 -0.000000891 -0.000009163 14 6 0.000021145 -0.000035136 -0.000003691 15 1 0.000023740 0.000044233 0.000003268 16 1 0.000011918 -0.000017882 0.000001292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074839 RMS 0.000030442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066501 RMS 0.000019132 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07887 0.00465 0.01049 0.01296 0.01521 Eigenvalues --- 0.01650 0.01710 0.02108 0.02239 0.02464 Eigenvalues --- 0.02651 0.02757 0.03041 0.03093 0.03906 Eigenvalues --- 0.05061 0.06505 0.06663 0.07400 0.07948 Eigenvalues --- 0.08576 0.09412 0.09589 0.10239 0.14072 Eigenvalues --- 0.14335 0.14650 0.18908 0.28407 0.30308 Eigenvalues --- 0.31914 0.34816 0.37074 0.38695 0.39084 Eigenvalues --- 0.40151 0.40256 0.40315 0.41359 0.44600 Eigenvalues --- 0.48447 0.54679 Eigenvectors required to have negative eigenvalues: R12 R11 R6 R4 A29 1 -0.23860 -0.23379 0.20020 0.19175 0.17672 A34 A14 A16 R8 R3 1 -0.17593 0.17451 -0.17392 0.16723 -0.16634 RFO step: Lambda0=2.634812063D-09 Lambda=-4.56171464D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047964 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00001 0.00000 0.00003 0.00003 2.03335 R2 2.03000 0.00002 0.00000 0.00002 0.00002 2.03002 R3 2.62546 -0.00002 0.00000 -0.00012 -0.00012 2.62533 R4 4.52213 -0.00003 0.00000 -0.00126 -0.00126 4.52088 R5 4.81310 -0.00002 0.00000 -0.00230 -0.00230 4.81080 R6 4.52018 0.00001 0.00000 0.00050 0.00050 4.52067 R7 2.03308 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R8 2.62512 0.00007 0.00000 0.00025 0.00025 2.62537 R9 2.02999 0.00002 0.00000 0.00003 0.00003 2.03002 R10 2.03332 0.00000 0.00000 0.00002 0.00002 2.03333 R11 4.52095 0.00002 0.00000 -0.00021 -0.00021 4.52074 R12 4.52076 0.00001 0.00000 -0.00013 -0.00013 4.52062 R13 2.03331 0.00001 0.00000 0.00001 0.00001 2.03333 R14 2.03013 0.00000 0.00000 -0.00013 -0.00013 2.03000 R15 2.62553 -0.00006 0.00000 -0.00022 -0.00022 2.62531 R16 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R17 2.62524 -0.00001 0.00000 0.00011 0.00011 2.62535 R18 2.02993 0.00004 0.00000 0.00010 0.00010 2.03003 R19 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 1.98638 0.00000 0.00000 0.00022 0.00022 1.98661 A2 2.07706 -0.00001 0.00000 0.00009 0.00009 2.07715 A3 2.07493 0.00000 0.00000 -0.00032 -0.00032 2.07462 A4 2.14051 -0.00001 0.00000 0.00040 0.00040 2.14091 A5 1.57926 0.00002 0.00000 0.00023 0.00023 1.57949 A6 0.99609 0.00001 0.00000 -0.00020 -0.00020 0.99589 A7 2.06283 0.00000 0.00000 0.00001 0.00001 2.06284 A8 2.10319 -0.00002 0.00000 -0.00001 -0.00001 2.10318 A9 2.06292 0.00001 0.00000 -0.00012 -0.00012 2.06281 A10 2.07434 0.00005 0.00000 0.00059 0.00059 2.07493 A11 2.07719 -0.00002 0.00000 -0.00018 -0.00018 2.07701 A12 1.58028 -0.00005 0.00000 -0.00073 -0.00073 1.57955 A13 1.98681 -0.00003 0.00000 -0.00039 -0.00039 1.98642 A14 2.14085 -0.00002 0.00000 -0.00005 -0.00005 2.14080 A15 1.49227 0.00004 0.00000 0.00072 0.00072 1.49299 A16 0.99588 0.00002 0.00000 0.00010 0.00010 0.99598 A17 1.49267 0.00002 0.00000 0.00041 0.00041 1.49309 A18 2.14186 -0.00002 0.00000 -0.00078 -0.00078 2.14107 A19 1.57902 0.00002 0.00000 0.00040 0.00040 1.57941 A20 1.98648 0.00000 0.00000 0.00003 0.00003 1.98651 A21 2.07708 -0.00001 0.00000 0.00007 0.00007 2.07715 A22 2.07471 0.00000 0.00000 -0.00009 -0.00009 2.07462 A23 0.99523 0.00002 0.00000 0.00057 0.00057 0.99580 A24 1.27363 0.00002 0.00000 0.00070 0.00070 1.27433 A25 2.06265 0.00003 0.00000 0.00021 0.00021 2.06287 A26 2.10327 -0.00002 0.00000 -0.00015 -0.00015 2.10313 A27 2.06281 0.00000 0.00000 0.00001 0.00001 2.06282 A28 1.57950 0.00003 0.00000 0.00015 0.00015 1.57965 A29 2.14102 -0.00003 0.00000 -0.00015 -0.00015 2.14087 A30 1.49269 -0.00001 0.00000 0.00015 0.00015 1.49284 A31 2.07492 -0.00001 0.00000 -0.00012 -0.00012 2.07480 A32 2.07719 -0.00001 0.00000 -0.00016 -0.00016 2.07703 A33 1.98634 0.00002 0.00000 0.00017 0.00017 1.98651 A34 0.99579 0.00002 0.00000 0.00014 0.00014 0.99593 D1 -1.82539 0.00000 0.00000 0.00034 0.00034 -1.82505 D2 1.87331 0.00002 0.00000 0.00030 0.00030 1.87360 D3 -0.07099 0.00000 0.00000 -0.00008 -0.00008 -0.07107 D4 0.31550 0.00001 0.00000 -0.00006 -0.00006 0.31545 D5 3.10310 0.00000 0.00000 -0.00044 -0.00044 3.10266 D6 2.87101 0.00000 0.00000 0.00001 0.00001 2.87103 D7 -0.62458 -0.00001 0.00000 -0.00037 -0.00037 -0.62495 D8 -1.17171 0.00000 0.00000 0.00052 0.00052 -1.17119 D9 1.61588 -0.00001 0.00000 0.00014 0.00014 1.61603 D10 0.15867 -0.00001 0.00000 0.00014 0.00014 0.15881 D11 -2.02975 -0.00001 0.00000 0.00018 0.00017 -2.02957 D12 2.17535 0.00000 0.00000 0.00018 0.00018 2.17553 D13 0.15879 -0.00001 0.00000 0.00004 0.00004 0.15883 D14 -2.02978 -0.00001 0.00000 0.00020 0.00020 -2.02958 D15 0.62558 -0.00002 0.00000 -0.00057 -0.00057 0.62502 D16 -3.10200 -0.00001 0.00000 -0.00067 -0.00067 -3.10267 D17 -1.61576 0.00001 0.00000 -0.00025 -0.00025 -1.61600 D18 -2.87003 -0.00003 0.00000 -0.00092 -0.00092 -2.87095 D19 -0.31443 -0.00002 0.00000 -0.00102 -0.00102 -0.31545 D20 1.17182 0.00000 0.00000 -0.00060 -0.00060 1.17122 D21 -1.87400 0.00004 0.00000 0.00045 0.00045 -1.87356 D22 1.82468 0.00002 0.00000 0.00049 0.00049 1.82518 D23 0.07153 0.00000 0.00000 -0.00014 -0.00014 0.07139 D24 2.02878 0.00002 0.00000 0.00047 0.00047 2.02925 D25 -0.15985 -0.00001 0.00000 0.00033 0.00033 -0.15953 D26 -2.17632 0.00000 0.00000 0.00032 0.00032 -2.17600 D27 2.02897 0.00000 0.00000 0.00024 0.00024 2.02920 D28 -0.15987 -0.00001 0.00000 0.00034 0.00034 -0.15953 D29 -2.17609 -0.00002 0.00000 0.00006 0.00006 -2.17603 D30 -0.07108 0.00000 0.00000 0.00000 0.00000 -0.07108 D31 0.29976 0.00001 0.00000 0.00007 0.00007 0.29983 D32 -1.82509 -0.00001 0.00000 -0.00012 -0.00012 -1.82521 D33 -1.45424 -0.00001 0.00000 -0.00006 -0.00006 -1.45430 D34 1.87379 0.00002 0.00000 -0.00017 -0.00017 1.87362 D35 2.24463 0.00002 0.00000 -0.00010 -0.00010 2.24453 D36 -1.17017 -0.00003 0.00000 -0.00092 -0.00092 -1.17108 D37 1.61673 -0.00003 0.00000 -0.00067 -0.00067 1.61607 D38 0.31584 0.00000 0.00000 -0.00023 -0.00023 0.31562 D39 3.10274 0.00000 0.00000 0.00003 0.00003 3.10277 D40 2.87118 -0.00002 0.00000 -0.00020 -0.00020 2.87098 D41 -0.62511 -0.00002 0.00000 0.00006 0.00006 -0.62505 D42 -1.61607 -0.00001 0.00000 -0.00005 -0.00005 -1.61612 D43 0.62518 -0.00002 0.00000 -0.00018 -0.00018 0.62500 D44 -3.10237 -0.00001 0.00000 -0.00031 -0.00031 -3.10268 D45 1.17079 0.00000 0.00000 0.00024 0.00024 1.17104 D46 -2.87113 -0.00001 0.00000 0.00012 0.00011 -2.87102 D47 -0.31550 -0.00001 0.00000 -0.00002 -0.00002 -0.31552 D48 0.07154 0.00000 0.00000 -0.00015 -0.00015 0.07140 D49 -1.87352 -0.00002 0.00000 -0.00013 -0.00013 -1.87366 D50 1.82500 -0.00001 0.00000 0.00009 0.00009 1.82509 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001765 0.001800 YES RMS Displacement 0.000480 0.001200 YES Predicted change in Energy=-2.267674D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,11) 2.393 -DE/DX = 0.0 ! ! R5 R(2,11) 2.547 -DE/DX = 0.0 ! ! R6 R(3,9) 2.392 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R8 R(4,6) 1.3892 -DE/DX = 0.0001 ! ! R9 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,8) 1.076 -DE/DX = 0.0 ! ! R11 R(6,15) 2.3924 -DE/DX = 0.0 ! ! R12 R(7,14) 2.3923 -DE/DX = 0.0 ! ! R13 R(9,10) 1.076 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0743 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3894 -DE/DX = -0.0001 ! ! R16 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3892 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R19 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8114 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0067 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.8848 -DE/DX = 0.0 ! ! A4 A(3,1,11) 122.6422 -DE/DX = 0.0 ! ! A5 A(4,1,11) 90.485 -DE/DX = 0.0 ! ! A6 A(1,3,9) 57.0717 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1916 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5038 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1968 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.8512 -DE/DX = 0.0001 ! ! A11 A(4,6,8) 119.0145 -DE/DX = 0.0 ! ! A12 A(4,6,15) 90.5434 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8357 -DE/DX = 0.0 ! ! A14 A(7,6,15) 122.6618 -DE/DX = 0.0 ! ! A15 A(8,6,15) 85.5008 -DE/DX = 0.0 ! ! A16 A(6,7,14) 57.0598 -DE/DX = 0.0 ! ! A17 A(3,9,10) 85.5237 -DE/DX = 0.0 ! ! A18 A(3,9,11) 122.7194 -DE/DX = 0.0 ! ! A19 A(3,9,12) 90.471 -DE/DX = 0.0 ! ! A20 A(10,9,11) 113.8167 -DE/DX = 0.0 ! ! A21 A(10,9,12) 119.0079 -DE/DX = 0.0 ! ! A22 A(11,9,12) 118.8721 -DE/DX = 0.0 ! ! A23 A(1,11,9) 57.0224 -DE/DX = 0.0 ! ! A24 A(2,11,9) 72.9737 -DE/DX = 0.0 ! ! A25 A(9,12,13) 118.1812 -DE/DX = 0.0 ! ! A26 A(9,12,14) 120.5087 -DE/DX = 0.0 ! ! A27 A(13,12,14) 118.19 -DE/DX = 0.0 ! ! A28 A(7,14,12) 90.4988 -DE/DX = 0.0 ! ! A29 A(7,14,15) 122.6716 -DE/DX = 0.0 ! ! A30 A(7,14,16) 85.5246 -DE/DX = 0.0 ! ! A31 A(12,14,15) 118.8842 -DE/DX = 0.0 ! ! A32 A(12,14,16) 119.0143 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.809 -DE/DX = 0.0 ! ! A34 A(6,15,14) 57.0547 -DE/DX = 0.0 ! ! D1 D(2,1,3,9) -104.5871 -DE/DX = 0.0 ! ! D2 D(4,1,3,9) 107.3325 -DE/DX = 0.0 ! ! D3 D(11,1,3,9) -4.0672 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 18.077 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 177.7944 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 164.4969 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) -35.7857 -DE/DX = 0.0 ! ! D8 D(11,1,4,5) -67.1342 -DE/DX = 0.0 ! ! D9 D(11,1,4,6) 92.5832 -DE/DX = 0.0 ! ! D10 D(3,1,11,9) 9.0913 -DE/DX = 0.0 ! ! D11 D(4,1,11,9) -116.2959 -DE/DX = 0.0 ! ! D12 D(1,3,9,10) 124.6382 -DE/DX = 0.0 ! ! D13 D(1,3,9,11) 9.0981 -DE/DX = 0.0 ! ! D14 D(1,3,9,12) -116.2978 -DE/DX = 0.0 ! ! D15 D(1,4,6,7) 35.8434 -DE/DX = 0.0 ! ! D16 D(1,4,6,8) -177.7318 -DE/DX = 0.0 ! ! D17 D(1,4,6,15) -92.576 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -164.4403 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -18.0155 -DE/DX = 0.0 ! ! D20 D(5,4,6,15) 67.1403 -DE/DX = 0.0 ! ! D21 D(4,6,7,14) -107.3724 -DE/DX = 0.0 ! ! D22 D(8,6,7,14) 104.5465 -DE/DX = 0.0 ! ! D23 D(15,6,7,14) 4.0984 -DE/DX = 0.0 ! ! D24 D(4,6,15,14) 116.2408 -DE/DX = 0.0 ! ! D25 D(7,6,15,14) -9.159 -DE/DX = 0.0 ! ! D26 D(8,6,15,14) -124.694 -DE/DX = 0.0 ! ! D27 D(6,7,14,12) 116.2512 -DE/DX = 0.0 ! ! D28 D(6,7,14,15) -9.1598 -DE/DX = 0.0 ! ! D29 D(6,7,14,16) -124.6807 -DE/DX = 0.0 ! ! D30 D(3,9,11,1) -4.0727 -DE/DX = 0.0 ! ! D31 D(3,9,11,2) 17.175 -DE/DX = 0.0 ! ! D32 D(10,9,11,1) -104.5697 -DE/DX = 0.0 ! ! D33 D(10,9,11,2) -83.322 -DE/DX = 0.0 ! ! D34 D(12,9,11,1) 107.3601 -DE/DX = 0.0 ! ! D35 D(12,9,11,2) 128.6079 -DE/DX = 0.0 ! ! D36 D(3,9,12,13) -67.0455 -DE/DX = 0.0 ! ! D37 D(3,9,12,14) 92.6321 -DE/DX = 0.0 ! ! D38 D(10,9,12,13) 18.0965 -DE/DX = 0.0 ! ! D39 D(10,9,12,14) 177.774 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) 164.5065 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) -35.8159 -DE/DX = 0.0 ! ! D42 D(9,12,14,7) -92.5943 -DE/DX = 0.0 ! ! D43 D(9,12,14,15) 35.8202 -DE/DX = 0.0 ! ! D44 D(9,12,14,16) -177.7525 -DE/DX = 0.0 ! ! D45 D(13,12,14,7) 67.0816 -DE/DX = 0.0 ! ! D46 D(13,12,14,15) -164.5039 -DE/DX = 0.0 ! ! D47 D(13,12,14,16) -18.0767 -DE/DX = 0.0 ! ! D48 D(7,14,15,6) 4.0992 -DE/DX = 0.0 ! ! D49 D(12,14,15,6) -107.3448 -DE/DX = 0.0 ! ! D50 D(16,14,15,6) 104.5646 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.212868 0.672875 1.582922 2 1 0 2.129768 1.232333 1.646506 3 1 0 1.275424 -0.311991 2.007298 4 6 0 0.003008 1.353340 1.641635 5 1 0 0.005833 2.412420 1.452398 6 6 0 -1.198540 0.667458 1.516765 7 1 0 -1.279481 -0.317319 1.938211 8 1 0 -2.120118 1.222699 1.528865 9 6 0 1.267037 0.089652 -0.350700 10 1 0 2.188826 -0.465222 -0.363304 11 1 0 1.347706 1.074470 -0.772293 12 6 0 0.065588 -0.596950 -0.474962 13 1 0 0.063424 -1.655790 -0.284383 14 6 0 -1.144526 0.082854 -0.416499 15 1 0 -1.207806 1.067161 -0.841975 16 1 0 -2.061226 -0.477083 -0.478896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075984 0.000000 3 H 1.074229 1.801391 0.000000 4 C 1.389331 2.130205 2.127458 0.000000 5 H 2.121318 2.437495 3.056499 1.075858 0.000000 6 C 2.412322 3.378395 2.705631 1.389153 2.121215 7 H 2.705276 3.756260 2.555844 2.126931 3.056063 8 H 3.378465 4.251524 3.756843 2.130128 2.437407 9 C 2.020390 2.457408 2.391974 2.676579 3.199539 10 H 2.456736 2.631448 2.545101 3.479188 4.042654 11 H 2.393010 2.546984 3.107028 2.777234 2.922325 12 C 2.676489 3.479618 2.776062 2.878807 3.574156 13 H 3.198551 4.042198 2.920024 3.573242 4.423806 14 C 3.146922 4.037115 3.447732 2.677104 3.200466 15 H 3.448949 4.166439 4.023288 2.777820 2.923489 16 H 4.036482 5.000387 4.164330 3.479678 4.043743 6 7 8 9 10 6 C 0.000000 7 H 1.074222 0.000000 8 H 1.075985 1.801635 0.000000 9 C 3.146483 3.448114 4.036010 0.000000 10 H 4.036319 4.165093 4.999638 1.075982 0.000000 11 H 3.448016 4.023185 4.164505 1.074298 1.801501 12 C 2.676513 2.776833 3.479045 1.389369 2.130249 13 H 3.199089 2.921442 4.042452 2.121237 2.437419 14 C 2.020443 2.392281 2.456719 2.412471 3.378528 15 H 2.392384 3.106663 2.545071 2.705868 3.756918 16 H 2.457003 2.545399 2.631318 3.378603 4.251640 11 12 13 14 15 11 H 0.000000 12 C 2.127412 0.000000 13 H 3.056428 1.075856 0.000000 14 C 2.705756 1.389218 2.121198 0.000000 15 H 2.556472 2.127321 3.056370 1.074195 0.000000 16 H 3.756889 2.130192 2.437483 1.075993 1.801345 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 -0.979635 1.204040 0.256983 2 1 0 -1.305830 2.122985 -0.197858 3 1 0 -0.824955 1.276085 1.317573 4 6 0 -1.412466 -0.003053 -0.277643 5 1 0 -1.804860 -0.003665 -1.279390 6 6 0 -0.974310 -1.208275 0.256401 7 1 0 -0.820385 -1.279755 1.317132 8 1 0 -1.295507 -2.128527 -0.199355 9 6 0 0.974228 1.208288 -0.257191 10 1 0 1.295668 2.128738 0.197985 11 1 0 0.820401 1.279492 -1.318032 12 6 0 1.412245 0.003179 0.277783 13 1 0 1.803384 0.004487 1.280018 14 6 0 0.979968 -1.204175 -0.256407 15 1 0 0.826500 -1.276972 -1.317087 16 1 0 1.305406 -2.122890 0.199460 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904947 4.0340558 2.4717469 ********************************************************************** 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 -- -11.15032 -1.10054 -1.03224 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52888 -0.50791 -0.50757 -0.50299 Alpha occ. eigenvalues -- -0.47898 -0.33712 -0.28103 Alpha virt. eigenvalues -- 0.14416 0.20678 0.28001 0.28798 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34109 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41869 0.53032 0.53981 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88001 0.88843 0.89367 Alpha virt. eigenvalues -- 0.93604 0.97943 0.98262 1.06963 1.07133 Alpha virt. eigenvalues -- 1.07489 1.09165 1.12131 1.14693 1.20028 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40629 1.41957 1.43379 Alpha virt. eigenvalues -- 1.45978 1.48850 1.61266 1.62749 1.67680 Alpha virt. eigenvalues -- 1.77721 1.95841 2.00068 2.28242 2.30815 Alpha virt. eigenvalues -- 2.75414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373023 0.387639 0.397078 0.438415 -0.042363 -0.112853 2 H 0.387639 0.471740 -0.024084 -0.044471 -0.002377 0.003385 3 H 0.397078 -0.024084 0.474427 -0.049712 0.002273 0.000564 4 C 0.438415 -0.044471 -0.049712 5.303788 0.407691 0.438476 5 H -0.042363 -0.002377 0.002273 0.407691 0.468700 -0.042368 6 C -0.112853 0.003385 0.000564 0.438476 -0.042368 5.373270 7 H 0.000554 -0.000042 0.001856 -0.049793 0.002276 0.397122 8 H 0.003385 -0.000062 -0.000042 -0.044480 -0.002379 0.387653 9 C 0.093453 -0.010539 -0.021038 -0.055838 0.000213 -0.018467 10 H -0.010576 -0.000292 -0.000563 0.001084 -0.000016 0.000187 11 H -0.020955 -0.000559 0.000958 -0.006375 0.000397 0.000461 12 C -0.055850 0.001083 -0.006401 -0.052701 0.000009 -0.055862 13 H 0.000217 -0.000016 0.000400 0.000011 0.000004 0.000218 14 C -0.018438 0.000187 0.000461 -0.055750 0.000220 0.093189 15 H 0.000460 -0.000011 -0.000005 -0.006369 0.000395 -0.020982 16 H 0.000187 0.000000 -0.000011 0.001083 -0.000016 -0.010551 7 8 9 10 11 12 1 C 0.000554 0.003385 0.093453 -0.010576 -0.020955 -0.055850 2 H -0.000042 -0.000062 -0.010539 -0.000292 -0.000559 0.001083 3 H 0.001856 -0.000042 -0.021038 -0.000563 0.000958 -0.006401 4 C -0.049793 -0.044480 -0.055838 0.001084 -0.006375 -0.052701 5 H 0.002276 -0.002379 0.000213 -0.000016 0.000397 0.000009 6 C 0.397122 0.387653 -0.018467 0.000187 0.000461 -0.055862 7 H 0.474410 -0.024058 0.000460 -0.000011 -0.000005 -0.006398 8 H -0.024058 0.471726 0.000187 0.000000 -0.000011 0.001085 9 C 0.000460 0.000187 5.373153 0.387627 0.397057 0.438422 10 H -0.000011 0.000000 0.387627 0.471764 -0.024075 -0.044475 11 H -0.000005 -0.000011 0.397057 -0.024075 0.474395 -0.049718 12 C -0.006398 0.001085 0.438422 -0.044475 -0.049718 5.303785 13 H 0.000398 -0.000016 -0.042391 -0.002377 0.002274 0.407689 14 C -0.021003 -0.010558 -0.112828 0.003385 0.000554 0.438537 15 H 0.000958 -0.000564 0.000552 -0.000042 0.001854 -0.049711 16 H -0.000564 -0.000293 0.003384 -0.000062 -0.000042 -0.044475 13 14 15 16 1 C 0.000217 -0.018438 0.000460 0.000187 2 H -0.000016 0.000187 -0.000011 0.000000 3 H 0.000400 0.000461 -0.000005 -0.000011 4 C 0.000011 -0.055750 -0.006369 0.001083 5 H 0.000004 0.000220 0.000395 -0.000016 6 C 0.000218 0.093189 -0.020982 -0.010551 7 H 0.000398 -0.021003 0.000958 -0.000564 8 H -0.000016 -0.010558 -0.000564 -0.000293 9 C -0.042391 -0.112828 0.000552 0.003384 10 H -0.002377 0.003385 -0.000042 -0.000062 11 H 0.002274 0.000554 0.001854 -0.000042 12 C 0.407689 0.438537 -0.049711 -0.044475 13 H 0.468768 -0.042388 0.002274 -0.002379 14 C -0.042388 5.373107 0.397074 0.387638 15 H 0.002274 0.397074 0.474359 -0.024092 16 H -0.002379 0.387638 -0.024092 0.471768 Mulliken charges: 1 1 C -0.433375 2 H 0.218418 3 H 0.223837 4 C -0.225059 5 H 0.207341 6 C -0.433442 7 H 0.223841 8 H 0.218427 9 C -0.433405 10 H 0.218443 11 H 0.223791 12 C -0.225019 13 H 0.207314 14 C -0.433387 15 H 0.223849 16 H 0.218426 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008881 4 C -0.017717 6 C 0.008825 9 C 0.008828 12 C -0.017705 14 C 0.008888 Electronic spatial extent (au): = 569.8742 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0003 Z= -0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3761 YY= -35.6408 ZZ= -36.8760 XY= -0.0213 XZ= 2.0236 YZ= 0.0068 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4118 YY= 3.3235 ZZ= 2.0883 XY= -0.0213 XZ= 2.0236 YZ= 0.0068 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0125 YYY= -0.0005 ZZZ= 0.0006 XYY= 0.0010 XXY= 0.0054 XXZ= -0.0086 XZZ= 0.0032 YZZ= -0.0019 YYZ= -0.0018 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6175 YYYY= -308.2224 ZZZZ= -86.4991 XXXY= -0.1478 XXXZ= 13.2285 YYYX= -0.0519 YYYZ= 0.0381 ZZZX= 2.6498 ZZZY= 0.0090 XXYY= -111.4830 XXZZ= -73.4553 YYZZ= -68.8255 XXYZ= 0.0107 YYXZ= 4.0237 ZZXY= -0.0023 N-N= 2.317614808274D+02 E-N=-1.001863876282D+03 KE= 2.312268071208D+02 1|1| IMPERIAL COLLEGE-CHWS-120|FTS|RHF|3-21G|C6H10|KFL13|08-Dec-2015|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=g rid=ultrafine||Title Card Required||0,1|C,1.2128682252,0.6728745256,1. 5829216822|H,2.1297678674,1.2323332249,1.646505768|H,1.2754239742,-0.3 119905114,2.007297942|C,0.003008149,1.353339719,1.6416347554|H,0.00583 3399,2.412420008,1.4523976691|C,-1.1985402182,0.6674577431,1.516764980 6|H,-1.2794809726,-0.3173186641,1.9382107539|H,-2.1201176069,1.2226989 772,1.5288647301|C,1.2670372618,0.0896517343,-0.3506997325|H,2.1888261 106,-0.465221871,-0.3633041219|H,1.34770593,1.0744700216,-0.7722930563 |C,0.0655875303,-0.5969503734,-0.4749616443|H,0.0634244829,-1.65578986 ,-0.2843830985|C,-1.1445262145,0.0828538064,-0.4164991281|H,-1.2078055 615,1.067160929,-0.8419751089|H,-2.0612256968,-0.4770834192,-0.4788962 407||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=3.837e-00 9|RMSF=3.044e-005|Dipole=0.000098,0.0000573,0.0000535|Quadrupole=2.465 9031,1.3694252,-3.8353283,0.0512364,0.1787752,-1.8024431|PG=C01 [X(C6H 10)]||@ ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 12:25:45 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Allyl Fragments\Exercises (b)-(d) v2\TSOptimization.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2128682252,0.6728745256,1.5829216822 H,0,2.1297678674,1.2323332249,1.646505768 H,0,1.2754239742,-0.3119905114,2.007297942 C,0,0.003008149,1.353339719,1.6416347554 H,0,0.005833399,2.412420008,1.4523976691 C,0,-1.1985402182,0.6674577431,1.5167649806 H,0,-1.2794809726,-0.3173186641,1.9382107539 H,0,-2.1201176069,1.2226989772,1.5288647301 C,0,1.2670372618,0.0896517343,-0.3506997325 H,0,2.1888261106,-0.465221871,-0.3633041219 H,0,1.34770593,1.0744700216,-0.7722930563 C,0,0.0655875303,-0.5969503734,-0.4749616443 H,0,0.0634244829,-1.65578986,-0.2843830985 C,0,-1.1445262145,0.0828538064,-0.4164991281 H,0,-1.2078055615,1.067160929,-0.8419751089 H,0,-2.0612256968,-0.4770834192,-0.4788962407 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.393 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.547 calculate D2E/DX2 analytically ! ! R6 R(3,9) 2.392 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.3892 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R11 R(6,15) 2.3924 calculate D2E/DX2 analytically ! ! R12 R(7,14) 2.3923 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3894 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3892 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8114 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0067 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 118.8848 calculate D2E/DX2 analytically ! ! A4 A(3,1,11) 122.6422 calculate D2E/DX2 analytically ! ! A5 A(4,1,11) 90.485 calculate D2E/DX2 analytically ! ! A6 A(1,3,9) 57.0717 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.1916 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.5038 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1968 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.8512 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 119.0145 calculate D2E/DX2 analytically ! ! A12 A(4,6,15) 90.5434 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8357 calculate D2E/DX2 analytically ! ! A14 A(7,6,15) 122.6618 calculate D2E/DX2 analytically ! ! A15 A(8,6,15) 85.5008 calculate D2E/DX2 analytically ! ! A16 A(6,7,14) 57.0598 calculate D2E/DX2 analytically ! ! A17 A(3,9,10) 85.5237 calculate D2E/DX2 analytically ! ! A18 A(3,9,11) 122.7194 calculate D2E/DX2 analytically ! ! A19 A(3,9,12) 90.471 calculate D2E/DX2 analytically ! ! A20 A(10,9,11) 113.8167 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 119.0079 calculate D2E/DX2 analytically ! ! A22 A(11,9,12) 118.8721 calculate D2E/DX2 analytically ! ! A23 A(1,11,9) 57.0224 calculate D2E/DX2 analytically ! ! A24 A(2,11,9) 72.9737 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 118.1812 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 120.5087 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 118.19 calculate D2E/DX2 analytically ! ! A28 A(7,14,12) 90.4988 calculate D2E/DX2 analytically ! ! A29 A(7,14,15) 122.6716 calculate D2E/DX2 analytically ! ! A30 A(7,14,16) 85.5246 calculate D2E/DX2 analytically ! ! A31 A(12,14,15) 118.8842 calculate D2E/DX2 analytically ! ! A32 A(12,14,16) 119.0143 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 113.809 calculate D2E/DX2 analytically ! ! A34 A(6,15,14) 57.0547 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,9) -104.5871 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,9) 107.3325 calculate D2E/DX2 analytically ! ! D3 D(11,1,3,9) -4.0672 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 18.077 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 177.7944 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 164.4969 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) -35.7857 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,5) -67.1342 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,6) 92.5832 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,9) 9.0913 calculate D2E/DX2 analytically ! ! D11 D(4,1,11,9) -116.2959 calculate D2E/DX2 analytically ! ! D12 D(1,3,9,10) 124.6382 calculate D2E/DX2 analytically ! ! D13 D(1,3,9,11) 9.0981 calculate D2E/DX2 analytically ! ! D14 D(1,3,9,12) -116.2978 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,7) 35.8434 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,8) -177.7318 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,15) -92.576 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -164.4403 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -18.0155 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,15) 67.1403 calculate D2E/DX2 analytically ! ! D21 D(4,6,7,14) -107.3724 calculate D2E/DX2 analytically ! ! D22 D(8,6,7,14) 104.5465 calculate D2E/DX2 analytically ! ! D23 D(15,6,7,14) 4.0984 calculate D2E/DX2 analytically ! ! D24 D(4,6,15,14) 116.2408 calculate D2E/DX2 analytically ! ! D25 D(7,6,15,14) -9.159 calculate D2E/DX2 analytically ! ! D26 D(8,6,15,14) -124.694 calculate D2E/DX2 analytically ! ! D27 D(6,7,14,12) 116.2512 calculate D2E/DX2 analytically ! ! D28 D(6,7,14,15) -9.1598 calculate D2E/DX2 analytically ! ! D29 D(6,7,14,16) -124.6807 calculate D2E/DX2 analytically ! ! D30 D(3,9,11,1) -4.0727 calculate D2E/DX2 analytically ! ! D31 D(3,9,11,2) 17.175 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,1) -104.5697 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,2) -83.322 calculate D2E/DX2 analytically ! ! D34 D(12,9,11,1) 107.3601 calculate D2E/DX2 analytically ! ! D35 D(12,9,11,2) 128.6079 calculate D2E/DX2 analytically ! ! D36 D(3,9,12,13) -67.0455 calculate D2E/DX2 analytically ! ! D37 D(3,9,12,14) 92.6321 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,13) 18.0965 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,14) 177.774 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) 164.5065 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) -35.8159 calculate D2E/DX2 analytically ! ! D42 D(9,12,14,7) -92.5943 calculate D2E/DX2 analytically ! ! D43 D(9,12,14,15) 35.8202 calculate D2E/DX2 analytically ! ! D44 D(9,12,14,16) -177.7525 calculate D2E/DX2 analytically ! ! D45 D(13,12,14,7) 67.0816 calculate D2E/DX2 analytically ! ! D46 D(13,12,14,15) -164.5039 calculate D2E/DX2 analytically ! ! D47 D(13,12,14,16) -18.0767 calculate D2E/DX2 analytically ! ! D48 D(7,14,15,6) 4.0992 calculate D2E/DX2 analytically ! ! D49 D(12,14,15,6) -107.3448 calculate D2E/DX2 analytically ! ! D50 D(16,14,15,6) 104.5646 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 1.212868 0.672875 1.582922 2 1 0 2.129768 1.232333 1.646506 3 1 0 1.275424 -0.311991 2.007298 4 6 0 0.003008 1.353340 1.641635 5 1 0 0.005833 2.412420 1.452398 6 6 0 -1.198540 0.667458 1.516765 7 1 0 -1.279481 -0.317319 1.938211 8 1 0 -2.120118 1.222699 1.528865 9 6 0 1.267037 0.089652 -0.350700 10 1 0 2.188826 -0.465222 -0.363304 11 1 0 1.347706 1.074470 -0.772293 12 6 0 0.065588 -0.596950 -0.474962 13 1 0 0.063424 -1.655790 -0.284383 14 6 0 -1.144526 0.082854 -0.416499 15 1 0 -1.207806 1.067161 -0.841975 16 1 0 -2.061226 -0.477083 -0.478896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075984 0.000000 3 H 1.074229 1.801391 0.000000 4 C 1.389331 2.130205 2.127458 0.000000 5 H 2.121318 2.437495 3.056499 1.075858 0.000000 6 C 2.412322 3.378395 2.705631 1.389153 2.121215 7 H 2.705276 3.756260 2.555844 2.126931 3.056063 8 H 3.378465 4.251524 3.756843 2.130128 2.437407 9 C 2.020390 2.457408 2.391974 2.676579 3.199539 10 H 2.456736 2.631448 2.545101 3.479188 4.042654 11 H 2.393010 2.546984 3.107028 2.777234 2.922325 12 C 2.676489 3.479618 2.776062 2.878807 3.574156 13 H 3.198551 4.042198 2.920024 3.573242 4.423806 14 C 3.146922 4.037115 3.447732 2.677104 3.200466 15 H 3.448949 4.166439 4.023288 2.777820 2.923489 16 H 4.036482 5.000387 4.164330 3.479678 4.043743 6 7 8 9 10 6 C 0.000000 7 H 1.074222 0.000000 8 H 1.075985 1.801635 0.000000 9 C 3.146483 3.448114 4.036010 0.000000 10 H 4.036319 4.165093 4.999638 1.075982 0.000000 11 H 3.448016 4.023185 4.164505 1.074298 1.801501 12 C 2.676513 2.776833 3.479045 1.389369 2.130249 13 H 3.199089 2.921442 4.042452 2.121237 2.437419 14 C 2.020443 2.392281 2.456719 2.412471 3.378528 15 H 2.392384 3.106663 2.545071 2.705868 3.756918 16 H 2.457003 2.545399 2.631318 3.378603 4.251640 11 12 13 14 15 11 H 0.000000 12 C 2.127412 0.000000 13 H 3.056428 1.075856 0.000000 14 C 2.705756 1.389218 2.121198 0.000000 15 H 2.556472 2.127321 3.056370 1.074195 0.000000 16 H 3.756889 2.130192 2.437483 1.075993 1.801345 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 -0.979635 1.204040 0.256983 2 1 0 -1.305830 2.122985 -0.197858 3 1 0 -0.824955 1.276085 1.317573 4 6 0 -1.412466 -0.003053 -0.277643 5 1 0 -1.804860 -0.003665 -1.279390 6 6 0 -0.974310 -1.208275 0.256401 7 1 0 -0.820385 -1.279755 1.317132 8 1 0 -1.295507 -2.128527 -0.199355 9 6 0 0.974228 1.208288 -0.257191 10 1 0 1.295668 2.128738 0.197985 11 1 0 0.820401 1.279492 -1.318032 12 6 0 1.412245 0.003179 0.277783 13 1 0 1.803384 0.004487 1.280018 14 6 0 0.979968 -1.204175 -0.256407 15 1 0 0.826500 -1.276972 -1.317087 16 1 0 1.305406 -2.122890 0.199460 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904947 4.0340558 2.4717469 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 231.7614808274 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Allyl Fragments\Exercises (b)-(d) v2\TSOptimization.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) = -231.619322266 A.U. after 1 cycles NFock= 1 Conv=0.11D-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 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.68D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.29D-10 5.65D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.12D-11 2.15D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.60D-12 3.71D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-14 7.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+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= 4.84D-02 1.03D-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= 1.85D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-05 8.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 6.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.90D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 2.64D-16 Solved reduced A of dimension 300 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 -- -11.15032 -1.10054 -1.03224 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52888 -0.50791 -0.50757 -0.50299 Alpha occ. eigenvalues -- -0.47898 -0.33712 -0.28103 Alpha virt. eigenvalues -- 0.14416 0.20678 0.28001 0.28798 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34109 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41869 0.53032 0.53981 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88001 0.88843 0.89367 Alpha virt. eigenvalues -- 0.93604 0.97943 0.98262 1.06963 1.07133 Alpha virt. eigenvalues -- 1.07489 1.09165 1.12131 1.14693 1.20028 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40629 1.41957 1.43379 Alpha virt. eigenvalues -- 1.45978 1.48850 1.61266 1.62749 1.67680 Alpha virt. eigenvalues -- 1.77721 1.95841 2.00068 2.28242 2.30815 Alpha virt. eigenvalues -- 2.75414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373023 0.387639 0.397078 0.438415 -0.042363 -0.112853 2 H 0.387639 0.471740 -0.024084 -0.044471 -0.002377 0.003385 3 H 0.397078 -0.024084 0.474427 -0.049712 0.002273 0.000564 4 C 0.438415 -0.044471 -0.049712 5.303788 0.407691 0.438476 5 H -0.042363 -0.002377 0.002273 0.407691 0.468700 -0.042368 6 C -0.112853 0.003385 0.000564 0.438476 -0.042368 5.373270 7 H 0.000554 -0.000042 0.001856 -0.049793 0.002276 0.397122 8 H 0.003385 -0.000062 -0.000042 -0.044480 -0.002379 0.387653 9 C 0.093453 -0.010539 -0.021038 -0.055838 0.000213 -0.018467 10 H -0.010576 -0.000292 -0.000563 0.001084 -0.000016 0.000187 11 H -0.020955 -0.000559 0.000958 -0.006375 0.000397 0.000461 12 C -0.055850 0.001083 -0.006401 -0.052701 0.000009 -0.055862 13 H 0.000217 -0.000016 0.000400 0.000011 0.000004 0.000218 14 C -0.018438 0.000187 0.000461 -0.055750 0.000220 0.093189 15 H 0.000460 -0.000011 -0.000005 -0.006369 0.000395 -0.020982 16 H 0.000187 0.000000 -0.000011 0.001083 -0.000016 -0.010551 7 8 9 10 11 12 1 C 0.000554 0.003385 0.093453 -0.010576 -0.020955 -0.055850 2 H -0.000042 -0.000062 -0.010539 -0.000292 -0.000559 0.001083 3 H 0.001856 -0.000042 -0.021038 -0.000563 0.000958 -0.006401 4 C -0.049793 -0.044480 -0.055838 0.001084 -0.006375 -0.052701 5 H 0.002276 -0.002379 0.000213 -0.000016 0.000397 0.000009 6 C 0.397122 0.387653 -0.018467 0.000187 0.000461 -0.055862 7 H 0.474410 -0.024058 0.000460 -0.000011 -0.000005 -0.006398 8 H -0.024058 0.471726 0.000187 0.000000 -0.000011 0.001085 9 C 0.000460 0.000187 5.373153 0.387627 0.397057 0.438422 10 H -0.000011 0.000000 0.387627 0.471764 -0.024075 -0.044475 11 H -0.000005 -0.000011 0.397057 -0.024075 0.474395 -0.049718 12 C -0.006398 0.001085 0.438422 -0.044475 -0.049718 5.303785 13 H 0.000398 -0.000016 -0.042391 -0.002377 0.002274 0.407689 14 C -0.021003 -0.010558 -0.112828 0.003385 0.000554 0.438537 15 H 0.000958 -0.000564 0.000552 -0.000042 0.001854 -0.049711 16 H -0.000564 -0.000293 0.003384 -0.000062 -0.000042 -0.044475 13 14 15 16 1 C 0.000217 -0.018438 0.000460 0.000187 2 H -0.000016 0.000187 -0.000011 0.000000 3 H 0.000400 0.000461 -0.000005 -0.000011 4 C 0.000011 -0.055750 -0.006369 0.001083 5 H 0.000004 0.000220 0.000395 -0.000016 6 C 0.000218 0.093189 -0.020982 -0.010551 7 H 0.000398 -0.021003 0.000958 -0.000564 8 H -0.000016 -0.010558 -0.000564 -0.000293 9 C -0.042391 -0.112828 0.000552 0.003384 10 H -0.002377 0.003385 -0.000042 -0.000062 11 H 0.002274 0.000554 0.001854 -0.000042 12 C 0.407689 0.438537 -0.049711 -0.044475 13 H 0.468768 -0.042388 0.002274 -0.002379 14 C -0.042388 5.373107 0.397074 0.387638 15 H 0.002274 0.397074 0.474359 -0.024092 16 H -0.002379 0.387638 -0.024092 0.471768 Mulliken charges: 1 1 C -0.433375 2 H 0.218418 3 H 0.223837 4 C -0.225058 5 H 0.207341 6 C -0.433442 7 H 0.223841 8 H 0.218427 9 C -0.433405 10 H 0.218442 11 H 0.223791 12 C -0.225019 13 H 0.207314 14 C -0.433387 15 H 0.223849 16 H 0.218426 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008881 4 C -0.017717 6 C 0.008825 9 C 0.008828 12 C -0.017705 14 C 0.008888 APT charges: 1 1 C 0.084372 2 H 0.018008 3 H -0.009753 4 C -0.212491 5 H 0.027434 6 C 0.084097 7 H -0.009727 8 H 0.018076 9 C 0.084149 10 H 0.018028 11 H -0.009740 12 C -0.212548 13 H 0.027435 14 C 0.084318 15 H -0.009688 16 H 0.018028 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092627 4 C -0.185057 6 C 0.092446 9 C 0.092438 12 C -0.185113 14 C 0.092658 Electronic spatial extent (au): = 569.8742 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0003 Z= -0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3761 YY= -35.6408 ZZ= -36.8760 XY= -0.0213 XZ= 2.0236 YZ= 0.0068 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4118 YY= 3.3235 ZZ= 2.0883 XY= -0.0213 XZ= 2.0236 YZ= 0.0068 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0125 YYY= -0.0005 ZZZ= 0.0006 XYY= 0.0010 XXY= 0.0054 XXZ= -0.0086 XZZ= 0.0032 YZZ= -0.0019 YYZ= -0.0018 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6175 YYYY= -308.2224 ZZZZ= -86.4991 XXXY= -0.1478 XXXZ= 13.2285 YYYX= -0.0519 YYYZ= 0.0381 ZZZX= 2.6498 ZZZY= 0.0090 XXYY= -111.4830 XXZZ= -73.4553 YYZZ= -68.8255 XXYZ= 0.0107 YYXZ= 4.0237 ZZXY= -0.0023 N-N= 2.317614808274D+02 E-N=-1.001863876108D+03 KE= 2.312268070630D+02 Exact polarizability: 64.154 -0.022 70.941 5.799 0.016 49.767 Approx polarizability: 63.859 -0.018 69.191 7.395 0.020 45.880 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 --- -817.8699 -5.1253 -0.0010 -0.0008 -0.0008 2.5886 Low frequencies --- 3.9995 209.5466 396.0694 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0475919 2.5575347 0.4528127 Diagonal vibrational hyperpolarizability: -0.0330120 0.0186261 -0.0141972 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 -- -817.8699 209.5465 396.0694 Red. masses -- 9.8875 2.2189 6.7690 Frc consts -- 3.8968 0.0574 0.6256 IR Inten -- 5.8505 1.5777 0.0000 Raman Activ -- 0.0001 0.0000 16.9329 Depolar (P) -- 0.3338 0.3595 0.3842 Depolar (U) -- 0.5005 0.5288 0.5552 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 3 1 -0.20 0.04 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 4 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 5 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 6 6 -0.43 0.06 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.15 -0.02 -0.01 8 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.24 0.01 -0.02 9 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 10 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.24 -0.01 0.02 11 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 12 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 13 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.03 14 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 15 1 -0.20 0.04 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 16 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 4 5 6 A A A Frequencies -- 419.2220 421.9994 497.0480 Red. masses -- 4.3744 1.9983 1.8038 Frc consts -- 0.4530 0.2097 0.2626 IR Inten -- 0.0024 6.3592 0.0000 Raman Activ -- 17.2130 0.0060 3.8815 Depolar (P) -- 0.7500 0.7476 0.5420 Depolar (U) -- 0.8571 0.8556 0.7030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 2 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 3 1 -0.25 0.23 0.04 0.18 0.24 -0.09 -0.03 0.36 -0.08 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 1 -0.01 0.11 0.01 -0.37 0.00 0.25 -0.10 0.00 0.15 6 6 0.20 0.17 -0.04 0.04 -0.06 -0.06 0.00 -0.09 -0.06 7 1 0.26 0.22 -0.05 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 8 1 0.16 0.14 0.04 -0.02 0.02 -0.16 -0.05 0.04 -0.28 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.03 0.28 11 1 -0.25 -0.24 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 13 1 -0.01 -0.11 0.01 -0.37 0.00 0.25 0.10 0.00 -0.15 14 6 0.20 -0.17 -0.04 0.04 0.06 -0.06 0.00 -0.09 0.06 15 1 0.26 -0.22 -0.05 0.18 0.24 -0.09 0.03 -0.36 0.08 16 1 0.16 -0.14 0.04 -0.02 -0.02 -0.16 0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.0210 574.7794 876.2234 Red. masses -- 1.5775 2.6364 1.6011 Frc consts -- 0.2591 0.5132 0.7243 IR Inten -- 1.2947 0.0000 170.4909 Raman Activ -- 0.0001 36.2148 0.0757 Depolar (P) -- 0.7064 0.7495 0.7248 Depolar (U) -- 0.8279 0.8568 0.8404 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.03 -0.01 2 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.39 -0.03 0.13 3 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.15 -0.04 -0.04 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.16 0.00 -0.02 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.37 0.00 0.19 6 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.03 -0.01 7 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.15 0.04 -0.03 8 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.39 0.02 0.13 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 0.00 10 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.33 0.03 0.10 11 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.13 0.03 -0.03 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.14 0.00 -0.01 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.29 0.00 0.16 14 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 15 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.13 -0.03 -0.03 16 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.33 -0.03 0.10 10 11 12 A A A Frequencies -- 876.6795 905.2866 909.6126 Red. masses -- 1.3929 1.1815 1.1447 Frc consts -- 0.6307 0.5705 0.5580 IR Inten -- 1.3318 30.1834 0.0008 Raman Activ -- 9.6720 0.0001 0.7390 Depolar (P) -- 0.7224 0.6836 0.7500 Depolar (U) -- 0.8388 0.8121 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 2 1 -0.28 0.02 0.15 -0.42 -0.02 0.17 -0.20 0.11 0.25 3 1 0.12 -0.05 -0.03 -0.18 -0.03 0.05 0.29 -0.19 -0.07 4 6 0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 5 1 -0.39 0.00 0.15 0.00 -0.11 0.00 0.00 -0.06 0.00 6 6 0.00 -0.03 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 7 1 0.12 0.05 -0.03 0.18 -0.03 -0.05 -0.29 -0.20 0.07 8 1 -0.27 -0.02 0.15 0.42 -0.02 -0.17 0.20 0.11 -0.25 9 6 0.01 0.04 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 10 1 0.34 0.02 -0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.26 11 1 -0.15 -0.06 0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 12 6 -0.12 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 13 1 0.44 0.00 -0.17 0.00 -0.11 0.00 0.00 0.06 0.00 14 6 0.01 -0.04 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 15 1 -0.15 0.06 0.04 -0.18 -0.03 0.05 -0.29 0.19 0.07 16 1 0.34 -0.02 -0.17 -0.42 -0.02 0.17 0.21 -0.11 -0.26 13 14 15 A A A Frequencies -- 1019.1282 1087.1621 1097.1112 Red. masses -- 1.2973 1.9469 1.2734 Frc consts -- 0.7939 1.3558 0.9030 IR Inten -- 3.4867 0.0001 38.3854 Raman Activ -- 0.0000 36.4001 0.0002 Depolar (P) -- 0.4600 0.1281 0.3315 Depolar (U) -- 0.6301 0.2271 0.4979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 2 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 3 1 -0.24 0.29 0.10 -0.03 -0.09 0.01 -0.25 0.08 0.05 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 1 0.00 0.20 0.00 0.33 0.00 -0.18 -0.42 0.00 0.16 6 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 7 1 0.24 0.29 -0.10 -0.03 0.09 0.01 -0.24 -0.08 0.05 8 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 9 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 10 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 11 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 14 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 15 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 16 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 0.11 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.3928 1135.3089 1137.2743 Red. masses -- 1.0524 1.7024 1.0261 Frc consts -- 0.7604 1.2928 0.7819 IR Inten -- 0.0000 4.3071 2.7769 Raman Activ -- 3.5581 0.0001 0.0001 Depolar (P) -- 0.7500 0.4303 0.7474 Depolar (U) -- 0.8571 0.6017 0.8554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 2 1 0.25 0.16 0.10 -0.31 -0.27 -0.10 0.24 0.12 0.06 3 1 -0.22 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 4 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 6 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 7 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.36 -0.18 -0.08 8 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 11 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 12 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 15 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 16 1 -0.26 -0.16 -0.10 -0.31 -0.27 -0.09 0.23 0.12 0.05 19 20 21 A A A Frequencies -- 1164.9145 1221.9495 1247.3421 Red. masses -- 1.2571 1.1710 1.2330 Frc consts -- 1.0051 1.0302 1.1303 IR Inten -- 0.0000 0.0001 0.0001 Raman Activ -- 20.9863 12.6115 7.7114 Depolar (P) -- 0.6648 0.0863 0.7500 Depolar (U) -- 0.7986 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 2 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.07 0.09 3 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 5 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 6 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 7 1 0.16 0.00 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 8 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 10 1 -0.40 0.20 0.00 0.03 -0.02 0.01 -0.34 0.06 0.09 11 1 -0.16 0.01 0.01 -0.44 -0.03 0.12 -0.33 0.05 0.05 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 13 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 14 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 15 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 16 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.07 -0.09 22 23 24 A A A Frequencies -- 1267.1290 1367.8659 1391.5386 Red. masses -- 1.3423 1.4596 1.8720 Frc consts -- 1.2698 1.6091 2.1358 IR Inten -- 6.1986 2.9401 0.0001 Raman Activ -- 0.0001 0.0005 23.8789 Depolar (P) -- 0.3333 0.2727 0.2107 Depolar (U) -- 0.5000 0.4285 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 3 1 -0.40 -0.08 0.07 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 1 -0.03 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 8 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 11 1 -0.40 0.08 0.06 0.20 -0.19 0.02 0.19 -0.39 0.03 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 -0.01 -0.17 14 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 16 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9006 1414.4104 1575.2252 Red. masses -- 1.3666 1.9596 1.4006 Frc consts -- 1.6051 2.3098 2.0476 IR Inten -- 0.0031 1.1699 4.9074 Raman Activ -- 26.0411 0.0720 0.0000 Depolar (P) -- 0.7500 0.7469 0.2673 Depolar (U) -- 0.8571 0.8551 0.4218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.04 -0.02 -0.07 0.02 -0.01 0.02 2 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 3 1 -0.08 -0.21 -0.04 -0.11 -0.37 -0.04 0.00 -0.14 0.03 4 6 0.00 0.07 0.01 0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.01 0.03 -0.04 0.17 0.00 -0.50 0.00 6 6 0.03 -0.04 0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 7 1 0.07 -0.18 0.04 -0.13 0.39 -0.05 0.00 -0.14 -0.03 8 1 -0.04 -0.03 0.06 0.21 -0.09 0.00 0.12 -0.19 0.21 9 6 -0.03 0.05 -0.05 -0.04 0.02 -0.07 -0.02 -0.01 -0.02 10 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 11 1 -0.08 0.21 -0.04 -0.11 0.36 -0.04 0.00 -0.14 -0.03 12 6 0.00 -0.07 0.01 0.07 0.00 0.14 0.00 0.12 0.00 13 1 0.00 -0.62 0.01 0.03 0.04 0.17 0.00 -0.50 0.00 14 6 0.03 0.04 0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 15 1 0.07 0.18 0.04 -0.12 -0.39 -0.05 0.00 -0.14 0.03 16 1 -0.03 0.03 0.06 0.21 0.09 0.00 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9535 1677.7101 1679.4342 Red. masses -- 1.2440 1.4322 1.2232 Frc consts -- 1.8904 2.3751 2.0326 IR Inten -- 0.0000 0.2007 11.5175 Raman Activ -- 18.3122 0.0019 0.0015 Depolar (P) -- 0.7500 0.7482 0.7431 Depolar (U) -- 0.8571 0.8560 0.8526 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.07 0.03 0.01 0.06 0.03 2 1 0.07 0.19 0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.33 3 1 -0.08 0.26 -0.01 0.11 -0.34 0.03 0.08 -0.33 0.05 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 6 6 0.00 0.00 0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 7 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 0.07 0.32 0.05 8 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 9 6 0.00 0.00 -0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 10 1 0.07 -0.19 0.29 -0.01 -0.09 0.30 -0.07 0.15 -0.31 11 1 -0.08 -0.26 -0.02 -0.11 -0.35 -0.03 0.07 0.32 0.04 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 14 6 0.00 0.00 0.02 -0.01 0.07 0.02 0.01 0.06 0.03 15 1 0.08 -0.26 0.02 0.11 -0.33 0.03 0.07 -0.33 0.05 16 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.28 -0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.6896 1731.9911 3299.2254 Red. masses -- 1.2186 2.5169 1.0604 Frc consts -- 2.0280 4.4484 6.8008 IR Inten -- 0.0007 0.0000 18.7916 Raman Activ -- 18.7507 3.3275 0.5876 Depolar (P) -- 0.7470 0.7500 0.7413 Depolar (U) -- 0.8552 0.8571 0.8514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.03 -0.02 -0.11 -0.03 -0.01 0.03 0.01 2 1 0.06 0.15 0.32 0.03 0.02 0.22 0.12 -0.35 0.18 3 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.28 4 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 5 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 6 6 -0.01 0.06 -0.03 0.02 -0.12 0.03 0.00 -0.03 0.01 7 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.04 0.01 -0.22 8 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.10 0.29 0.15 9 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 -0.01 -0.03 0.01 10 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.12 0.36 0.19 11 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.30 12 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 14 6 0.01 0.06 0.03 0.02 0.12 0.03 0.00 0.03 0.01 15 1 0.08 -0.33 0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.21 16 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.10 -0.28 0.15 34 35 36 A A A Frequencies -- 3299.7429 3304.0134 3306.1060 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7930 6.8401 6.8077 IR Inten -- 0.2185 0.0306 42.1074 Raman Activ -- 48.1202 148.1241 0.1011 Depolar (P) -- 0.7487 0.2715 0.5115 Depolar (U) -- 0.8563 0.4271 0.6768 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 2 1 0.09 -0.28 0.15 0.11 -0.31 0.16 -0.11 0.31 -0.16 3 1 -0.05 -0.01 -0.28 -0.04 -0.01 -0.24 0.05 0.02 0.33 4 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 5 1 0.01 0.00 0.04 -0.14 0.00 -0.36 0.00 0.00 -0.01 6 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 7 1 0.06 -0.01 0.35 -0.04 0.01 -0.21 -0.06 0.02 -0.34 8 1 -0.12 -0.36 -0.19 0.10 0.28 0.14 0.11 0.32 0.16 9 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 10 1 0.10 0.29 0.15 -0.10 -0.29 -0.15 0.10 0.30 0.16 11 1 -0.05 0.01 -0.30 0.04 -0.01 0.23 -0.05 0.01 -0.33 12 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 13 1 0.01 0.00 0.03 0.14 0.00 0.36 0.01 0.00 0.02 14 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 15 1 0.06 0.01 0.34 0.04 0.01 0.22 0.06 0.02 0.34 16 1 -0.12 0.35 -0.18 -0.10 0.29 -0.15 -0.11 0.32 -0.17 37 38 39 A A A Frequencies -- 3316.8406 3319.4415 3372.5436 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0502 7.0342 7.4695 IR Inten -- 26.5994 0.0028 6.2374 Raman Activ -- 0.0066 320.8266 0.0939 Depolar (P) -- 0.3375 0.1406 0.5583 Depolar (U) -- 0.5046 0.2465 0.7166 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 2 1 0.02 -0.08 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 3 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 -0.06 -0.03 -0.36 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 1 0.23 0.00 0.57 0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 7 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 0.06 -0.03 0.35 8 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.28 0.14 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.30 0.15 11 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 0.06 -0.03 0.37 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.01 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 -0.04 -0.01 -0.22 0.04 0.02 0.26 -0.06 -0.03 -0.35 16 1 0.02 -0.08 0.04 -0.04 0.13 -0.06 -0.10 0.28 -0.14 40 41 42 A A A Frequencies -- 3378.1493 3378.5574 3383.0557 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4937 7.4895 7.4998 IR Inten -- 0.0188 0.0362 43.2207 Raman Activ -- 122.9561 94.9290 0.1153 Depolar (P) -- 0.6479 0.7420 0.7379 Depolar (U) -- 0.7863 0.8519 0.8492 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 -0.02 0.03 -0.05 0.01 -0.02 0.04 2 1 -0.07 0.19 -0.09 0.12 -0.35 0.17 -0.09 0.27 -0.13 3 1 -0.04 -0.02 -0.23 0.07 0.03 0.46 -0.06 -0.03 -0.36 4 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 -0.06 0.00 -0.15 0.02 0.00 0.04 -0.06 0.00 -0.16 6 6 0.02 0.03 0.05 0.01 0.01 0.03 0.01 0.02 0.04 7 1 -0.07 0.03 -0.43 -0.04 0.02 -0.27 -0.06 0.03 -0.38 8 1 -0.11 -0.34 -0.17 -0.07 -0.20 -0.09 -0.09 -0.28 -0.13 9 6 -0.01 -0.03 -0.05 -0.01 -0.02 -0.03 0.01 0.02 0.04 10 1 0.11 0.34 0.16 0.07 0.21 0.10 -0.08 -0.26 -0.12 11 1 0.07 -0.03 0.42 0.04 -0.02 0.28 -0.05 0.03 -0.34 12 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 0.06 0.00 0.16 -0.01 0.00 -0.03 -0.06 0.00 -0.16 14 6 -0.01 0.02 -0.03 0.02 -0.02 0.05 0.01 -0.02 0.04 15 1 0.05 0.02 0.26 -0.07 -0.03 -0.44 -0.06 -0.03 -0.38 16 1 0.07 -0.22 0.11 -0.11 0.33 -0.16 -0.09 0.28 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.14743 447.37636 730.14805 X 0.99990 -0.00142 0.01381 Y 0.00142 1.00000 0.00005 Z -0.01381 -0.00003 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19360 0.11863 Rotational constants (GHZ): 4.59049 4.03406 2.47175 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.7 (Joules/Mol) 95.77215 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.49 569.85 603.17 607.16 715.14 (Kelvin) 759.70 826.98 1260.69 1261.34 1302.50 1308.73 1466.30 1564.18 1578.50 1593.29 1633.45 1636.28 1676.05 1758.11 1794.64 1823.11 1968.05 2002.11 2031.41 2035.02 2266.39 2310.61 2413.85 2416.33 2418.13 2491.95 4746.84 4747.59 4753.73 4756.74 4772.19 4775.93 4852.33 4860.40 4860.98 4867.46 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 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= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813503D-57 -57.089641 -131.453755 Total V=0 0.129345D+14 13.111751 30.190922 Vib (Bot) 0.216968D-69 -69.663604 -160.406376 Vib (Bot) 1 0.948011D+00 -0.023187 -0.053389 Vib (Bot) 2 0.451304D+00 -0.345531 -0.795614 Vib (Bot) 3 0.419095D+00 -0.377688 -0.869658 Vib (Bot) 4 0.415453D+00 -0.381479 -0.878387 Vib (Bot) 5 0.331524D+00 -0.479485 -1.104056 Vib (Bot) 6 0.303442D+00 -0.517925 -1.192566 Vib (Bot) 7 0.266499D+00 -0.574304 -1.322385 Vib (V=0) 0.344975D+01 0.537787 1.238301 Vib (V=0) 1 0.157179D+01 0.196393 0.452212 Vib (V=0) 2 0.117355D+01 0.069503 0.160037 Vib (V=0) 3 0.115241D+01 0.061608 0.141857 Vib (V=0) 4 0.115008D+01 0.060727 0.139829 Vib (V=0) 5 0.109992D+01 0.041362 0.095241 Vib (V=0) 6 0.108487D+01 0.035379 0.081463 Vib (V=0) 7 0.106659D+01 0.027997 0.064465 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128282D+06 5.108166 11.761987 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025426 0.000025747 -0.000068099 2 1 0.000005080 0.000009492 -0.000015829 3 1 -0.000019616 0.000000788 0.000026059 4 6 0.000061016 0.000074840 0.000021957 5 1 0.000011409 -0.000011274 -0.000026337 6 6 -0.000035950 -0.000019275 0.000037926 7 1 -0.000052121 -0.000024896 -0.000029366 8 1 -0.000000698 -0.000004400 0.000048097 9 6 -0.000050459 -0.000003381 0.000019380 10 1 0.000000232 -0.000013258 -0.000020482 11 1 -0.000007348 -0.000020613 0.000050310 12 6 0.000063957 -0.000004091 -0.000035323 13 1 -0.000006874 -0.000000892 -0.000009163 14 6 0.000021146 -0.000035138 -0.000003687 15 1 0.000023740 0.000044236 0.000003266 16 1 0.000011913 -0.000017886 0.000001291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074840 RMS 0.000030443 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066503 RMS 0.000019133 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 --- -0.07308 0.00561 0.00930 0.01208 0.01459 Eigenvalues --- 0.01603 0.01960 0.02016 0.02335 0.02777 Eigenvalues --- 0.02891 0.03073 0.03470 0.03660 0.04091 Eigenvalues --- 0.05607 0.06831 0.07315 0.08113 0.08972 Eigenvalues --- 0.09749 0.09975 0.10111 0.11150 0.13927 Eigenvalues --- 0.14307 0.14850 0.20826 0.29460 0.29943 Eigenvalues --- 0.32093 0.35766 0.38558 0.38992 0.39048 Eigenvalues --- 0.39286 0.39410 0.39639 0.41904 0.44088 Eigenvalues --- 0.51360 0.54439 Eigenvectors required to have negative eigenvalues: R11 R12 R6 R4 A14 1 -0.23343 -0.22575 0.20172 0.18546 0.17567 A16 D35 A29 A34 D49 1 -0.17362 -0.17100 0.17035 -0.17024 -0.16542 Angle between quadratic step and forces= 62.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051742 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 R2 2.03000 0.00002 0.00000 0.00002 0.00002 2.03002 R3 2.62546 -0.00002 0.00000 -0.00012 -0.00012 2.62534 R4 4.52213 -0.00003 0.00000 -0.00143 -0.00143 4.52070 R5 4.81310 -0.00002 0.00000 -0.00250 -0.00250 4.81060 R6 4.52018 0.00001 0.00000 0.00052 0.00052 4.52070 R7 2.03308 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R8 2.62512 0.00007 0.00000 0.00022 0.00022 2.62534 R9 2.02999 0.00002 0.00000 0.00004 0.00003 2.03002 R10 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R11 4.52095 0.00002 0.00000 -0.00025 -0.00025 4.52070 R12 4.52076 0.00001 0.00000 -0.00006 -0.00006 4.52070 R13 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R14 2.03013 0.00000 0.00000 -0.00011 -0.00011 2.03002 R15 2.62553 -0.00006 0.00000 -0.00019 -0.00019 2.62534 R16 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R17 2.62524 -0.00001 0.00000 0.00010 0.00010 2.62534 R18 2.02993 0.00004 0.00000 0.00009 0.00009 2.03002 R19 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 1.98638 0.00000 0.00000 0.00013 0.00013 1.98651 A2 2.07706 -0.00001 0.00000 0.00002 0.00002 2.07708 A3 2.07493 0.00000 0.00000 -0.00019 -0.00019 2.07474 A4 2.14051 -0.00001 0.00000 0.00041 0.00041 2.14092 A5 1.57926 0.00002 0.00000 0.00027 0.00027 1.57954 A6 0.99609 0.00001 0.00000 -0.00019 -0.00019 0.99590 A7 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A8 2.10319 -0.00002 0.00000 -0.00005 -0.00005 2.10314 A9 2.06292 0.00001 0.00000 -0.00010 -0.00010 2.06283 A10 2.07434 0.00005 0.00000 0.00040 0.00040 2.07474 A11 2.07719 -0.00002 0.00000 -0.00012 -0.00012 2.07707 A12 1.58028 -0.00005 0.00000 -0.00074 -0.00074 1.57954 A13 1.98681 -0.00003 0.00000 -0.00030 -0.00030 1.98651 A14 2.14085 -0.00002 0.00000 0.00007 0.00007 2.14092 A15 1.49227 0.00004 0.00000 0.00070 0.00070 1.49297 A16 0.99588 0.00002 0.00000 0.00002 0.00002 0.99590 A17 1.49267 0.00002 0.00000 0.00030 0.00030 1.49297 A18 2.14186 -0.00002 0.00000 -0.00094 -0.00094 2.14092 A19 1.57902 0.00002 0.00000 0.00052 0.00052 1.57954 A20 1.98648 0.00000 0.00000 0.00004 0.00004 1.98651 A21 2.07708 -0.00001 0.00000 0.00000 0.00000 2.07707 A22 2.07471 0.00000 0.00000 0.00003 0.00003 2.07474 A23 0.99523 0.00002 0.00000 0.00067 0.00067 0.99590 A24 1.27363 0.00002 0.00000 0.00088 0.00088 1.27451 A25 2.06265 0.00003 0.00000 0.00018 0.00018 2.06283 A26 2.10327 -0.00002 0.00000 -0.00013 -0.00013 2.10314 A27 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A28 1.57950 0.00003 0.00000 0.00003 0.00003 1.57954 A29 2.14102 -0.00003 0.00000 -0.00011 -0.00011 2.14092 A30 1.49269 -0.00001 0.00000 0.00029 0.00029 1.49297 A31 2.07492 -0.00001 0.00000 -0.00018 -0.00018 2.07474 A32 2.07719 -0.00001 0.00000 -0.00012 -0.00012 2.07707 A33 1.98634 0.00002 0.00000 0.00017 0.00017 1.98651 A34 0.99579 0.00002 0.00000 0.00011 0.00011 0.99590 D1 -1.82539 0.00000 0.00000 0.00025 0.00025 -1.82514 D2 1.87331 0.00002 0.00000 0.00032 0.00032 1.87362 D3 -0.07099 0.00000 0.00000 -0.00025 -0.00025 -0.07124 D4 0.31550 0.00001 0.00000 0.00006 0.00006 0.31556 D5 3.10310 0.00000 0.00000 -0.00041 -0.00041 3.10268 D6 2.87101 0.00000 0.00000 0.00002 0.00002 2.87103 D7 -0.62458 -0.00001 0.00000 -0.00045 -0.00045 -0.62503 D8 -1.17171 0.00000 0.00000 0.00063 0.00063 -1.17108 D9 1.61588 -0.00001 0.00000 0.00016 0.00016 1.61604 D10 0.15867 -0.00001 0.00000 0.00051 0.00051 0.15918 D11 -2.02975 -0.00001 0.00000 0.00034 0.00034 -2.02941 D12 2.17535 0.00000 0.00000 0.00043 0.00043 2.17578 D13 0.15879 -0.00001 0.00000 0.00039 0.00039 0.15918 D14 -2.02978 -0.00001 0.00000 0.00037 0.00037 -2.02941 D15 0.62558 -0.00002 0.00000 -0.00055 -0.00055 0.62503 D16 -3.10200 -0.00001 0.00000 -0.00068 -0.00068 -3.10268 D17 -1.61576 0.00001 0.00000 -0.00028 -0.00028 -1.61604 D18 -2.87003 -0.00003 0.00000 -0.00101 -0.00101 -2.87103 D19 -0.31443 -0.00002 0.00000 -0.00114 -0.00114 -0.31556 D20 1.17182 0.00000 0.00000 -0.00074 -0.00074 1.17108 D21 -1.87400 0.00004 0.00000 0.00038 0.00038 -1.87363 D22 1.82468 0.00002 0.00000 0.00046 0.00046 1.82514 D23 0.07153 0.00000 0.00000 -0.00029 -0.00029 0.07124 D24 2.02878 0.00002 0.00000 0.00062 0.00062 2.02941 D25 -0.15985 -0.00001 0.00000 0.00067 0.00067 -0.15918 D26 -2.17632 0.00000 0.00000 0.00054 0.00054 -2.17578 D27 2.02897 0.00000 0.00000 0.00044 0.00044 2.02941 D28 -0.15987 -0.00001 0.00000 0.00069 0.00069 -0.15918 D29 -2.17609 -0.00002 0.00000 0.00031 0.00031 -2.17578 D30 -0.07108 0.00000 0.00000 -0.00016 -0.00016 -0.07124 D31 0.29976 0.00001 0.00000 -0.00016 -0.00016 0.29960 D32 -1.82509 -0.00001 0.00000 -0.00005 -0.00005 -1.82514 D33 -1.45424 -0.00001 0.00000 -0.00006 -0.00006 -1.45430 D34 1.87379 0.00002 0.00000 -0.00016 -0.00016 1.87362 D35 2.24463 0.00002 0.00000 -0.00017 -0.00017 2.24446 D36 -1.17017 -0.00003 0.00000 -0.00092 -0.00092 -1.17108 D37 1.61673 -0.00003 0.00000 -0.00070 -0.00070 1.61604 D38 0.31584 0.00000 0.00000 -0.00028 -0.00028 0.31556 D39 3.10274 0.00000 0.00000 -0.00006 -0.00006 3.10268 D40 2.87118 -0.00002 0.00000 -0.00015 -0.00015 2.87103 D41 -0.62511 -0.00002 0.00000 0.00007 0.00007 -0.62503 D42 -1.61607 -0.00001 0.00000 0.00004 0.00004 -1.61604 D43 0.62518 -0.00002 0.00000 -0.00015 -0.00015 0.62503 D44 -3.10237 -0.00001 0.00000 -0.00032 -0.00032 -3.10268 D45 1.17079 0.00000 0.00000 0.00029 0.00029 1.17108 D46 -2.87113 -0.00001 0.00000 0.00010 0.00010 -2.87103 D47 -0.31550 -0.00001 0.00000 -0.00007 -0.00007 -0.31556 D48 0.07154 0.00000 0.00000 -0.00030 -0.00030 0.07124 D49 -1.87352 -0.00002 0.00000 -0.00010 -0.00010 -1.87362 D50 1.82500 -0.00001 0.00000 0.00014 0.00014 1.82514 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001671 0.001800 YES RMS Displacement 0.000517 0.001200 YES Predicted change in Energy=-2.113625D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,11) 2.393 -DE/DX = 0.0 ! ! R5 R(2,11) 2.547 -DE/DX = 0.0 ! ! R6 R(3,9) 2.392 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R8 R(4,6) 1.3892 -DE/DX = 0.0001 ! ! R9 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,8) 1.076 -DE/DX = 0.0 ! ! R11 R(6,15) 2.3924 -DE/DX = 0.0 ! ! R12 R(7,14) 2.3923 -DE/DX = 0.0 ! ! R13 R(9,10) 1.076 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0743 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3894 -DE/DX = -0.0001 ! ! R16 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3892 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R19 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8114 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0067 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.8848 -DE/DX = 0.0 ! ! A4 A(3,1,11) 122.6422 -DE/DX = 0.0 ! ! A5 A(4,1,11) 90.485 -DE/DX = 0.0 ! ! A6 A(1,3,9) 57.0717 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1916 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5038 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1968 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.8512 -DE/DX = 0.0001 ! ! A11 A(4,6,8) 119.0145 -DE/DX = 0.0 ! ! A12 A(4,6,15) 90.5434 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8357 -DE/DX = 0.0 ! ! A14 A(7,6,15) 122.6618 -DE/DX = 0.0 ! ! A15 A(8,6,15) 85.5008 -DE/DX = 0.0 ! ! A16 A(6,7,14) 57.0598 -DE/DX = 0.0 ! ! A17 A(3,9,10) 85.5237 -DE/DX = 0.0 ! ! A18 A(3,9,11) 122.7194 -DE/DX = 0.0 ! ! A19 A(3,9,12) 90.471 -DE/DX = 0.0 ! ! A20 A(10,9,11) 113.8167 -DE/DX = 0.0 ! ! A21 A(10,9,12) 119.0079 -DE/DX = 0.0 ! ! A22 A(11,9,12) 118.8721 -DE/DX = 0.0 ! ! A23 A(1,11,9) 57.0224 -DE/DX = 0.0 ! ! A24 A(2,11,9) 72.9737 -DE/DX = 0.0 ! ! A25 A(9,12,13) 118.1812 -DE/DX = 0.0 ! ! A26 A(9,12,14) 120.5087 -DE/DX = 0.0 ! ! A27 A(13,12,14) 118.19 -DE/DX = 0.0 ! ! A28 A(7,14,12) 90.4988 -DE/DX = 0.0 ! ! A29 A(7,14,15) 122.6716 -DE/DX = 0.0 ! ! A30 A(7,14,16) 85.5246 -DE/DX = 0.0 ! ! A31 A(12,14,15) 118.8842 -DE/DX = 0.0 ! ! A32 A(12,14,16) 119.0143 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.809 -DE/DX = 0.0 ! ! A34 A(6,15,14) 57.0547 -DE/DX = 0.0 ! ! D1 D(2,1,3,9) -104.5871 -DE/DX = 0.0 ! ! D2 D(4,1,3,9) 107.3325 -DE/DX = 0.0 ! ! D3 D(11,1,3,9) -4.0672 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 18.077 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 177.7944 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 164.4969 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) -35.7857 -DE/DX = 0.0 ! ! D8 D(11,1,4,5) -67.1342 -DE/DX = 0.0 ! ! D9 D(11,1,4,6) 92.5832 -DE/DX = 0.0 ! ! D10 D(3,1,11,9) 9.0913 -DE/DX = 0.0 ! ! D11 D(4,1,11,9) -116.2959 -DE/DX = 0.0 ! ! D12 D(1,3,9,10) 124.6382 -DE/DX = 0.0 ! ! D13 D(1,3,9,11) 9.0981 -DE/DX = 0.0 ! ! D14 D(1,3,9,12) -116.2978 -DE/DX = 0.0 ! ! D15 D(1,4,6,7) 35.8434 -DE/DX = 0.0 ! ! D16 D(1,4,6,8) -177.7318 -DE/DX = 0.0 ! ! D17 D(1,4,6,15) -92.576 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -164.4403 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -18.0155 -DE/DX = 0.0 ! ! D20 D(5,4,6,15) 67.1403 -DE/DX = 0.0 ! ! D21 D(4,6,7,14) -107.3724 -DE/DX = 0.0 ! ! D22 D(8,6,7,14) 104.5465 -DE/DX = 0.0 ! ! D23 D(15,6,7,14) 4.0984 -DE/DX = 0.0 ! ! D24 D(4,6,15,14) 116.2408 -DE/DX = 0.0 ! ! D25 D(7,6,15,14) -9.159 -DE/DX = 0.0 ! ! D26 D(8,6,15,14) -124.694 -DE/DX = 0.0 ! ! D27 D(6,7,14,12) 116.2512 -DE/DX = 0.0 ! ! D28 D(6,7,14,15) -9.1598 -DE/DX = 0.0 ! ! D29 D(6,7,14,16) -124.6807 -DE/DX = 0.0 ! ! D30 D(3,9,11,1) -4.0727 -DE/DX = 0.0 ! ! D31 D(3,9,11,2) 17.175 -DE/DX = 0.0 ! ! D32 D(10,9,11,1) -104.5697 -DE/DX = 0.0 ! ! D33 D(10,9,11,2) -83.322 -DE/DX = 0.0 ! ! D34 D(12,9,11,1) 107.3601 -DE/DX = 0.0 ! ! D35 D(12,9,11,2) 128.6079 -DE/DX = 0.0 ! ! D36 D(3,9,12,13) -67.0455 -DE/DX = 0.0 ! ! D37 D(3,9,12,14) 92.6321 -DE/DX = 0.0 ! ! D38 D(10,9,12,13) 18.0965 -DE/DX = 0.0 ! ! D39 D(10,9,12,14) 177.774 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) 164.5065 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) -35.8159 -DE/DX = 0.0 ! ! D42 D(9,12,14,7) -92.5943 -DE/DX = 0.0 ! ! D43 D(9,12,14,15) 35.8202 -DE/DX = 0.0 ! ! D44 D(9,12,14,16) -177.7525 -DE/DX = 0.0 ! ! D45 D(13,12,14,7) 67.0816 -DE/DX = 0.0 ! ! D46 D(13,12,14,15) -164.5039 -DE/DX = 0.0 ! ! D47 D(13,12,14,16) -18.0767 -DE/DX = 0.0 ! ! D48 D(7,14,15,6) 4.0992 -DE/DX = 0.0 ! ! D49 D(12,14,15,6) -107.3448 -DE/DX = 0.0 ! ! D50 D(16,14,15,6) 104.5646 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-120|Freq|RHF|3-21G|C6H10|KFL13|08-Dec-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,1.2128682252,0.6728745256,1.5829216822|H,2.129 7678674,1.2323332249,1.646505768|H,1.2754239742,-0.3119905114,2.007297 942|C,0.003008149,1.353339719,1.6416347554|H,0.005833399,2.412420008,1 .4523976691|C,-1.1985402182,0.6674577431,1.5167649806|H,-1.2794809726, -0.3173186641,1.9382107539|H,-2.1201176069,1.2226989772,1.5288647301|C ,1.2670372618,0.0896517343,-0.3506997325|H,2.1888261106,-0.465221871,- 0.3633041219|H,1.34770593,1.0744700216,-0.7722930563|C,0.0655875303,-0 .5969503734,-0.4749616443|H,0.0634244829,-1.65578986,-0.2843830985|C,- 1.1445262145,0.0828538064,-0.4164991281|H,-1.2078055615,1.067160929,-0 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3595,0.00001928,-0.00003793,0.00005212,0.00002490,0.00002937,0.0000007 0,0.00000440,-0.00004810,0.00005046,0.00000338,-0.00001938,-0.00000023 ,0.00001326,0.00002048,0.00000735,0.00002061,-0.00005031,-0.00006396,0 .00000409,0.00003532,0.00000687,0.00000089,0.00000916,-0.00002115,0.00 003514,0.00000369,-0.00002374,-0.00004424,-0.00000327,-0.00001191,0.00 001789,-0.00000129|||@ ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 12:25:55 2015.