Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5236. 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 28-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\ch air\frozen\KK_frozen1_allyll2.chk Default route: MaxDisk=10GB --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- KK_frozen1_allyl2 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.85784 0.22059 0. H 0.86201 -0.32742 0.92162 H 0.84686 1.29271 0.06054 C 0.86629 -0.42849 -1.22762 C 0.86156 0.22025 -2.45543 H 0.87721 -1.50396 -1.22745 H 0.86853 -0.32802 -3.37689 H 0.85077 1.29235 -2.51631 C -1.27863 0.74537 0.00995 H -1.27863 1.29354 0.93149 H -1.27863 -0.32679 0.07066 C -1.27863 1.39432 -1.21777 C -1.27863 0.74537 -2.44549 H -1.27863 2.46984 -1.21777 H -1.27863 1.29354 -3.36703 H -1.27863 -0.32679 -2.50619 Add virtual bond connecting atoms C9 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C9 and H3 Dist= 4.15D+00. Add virtual bond connecting atoms H10 and H3 Dist= 4.34D+00. Add virtual bond connecting atoms H11 and C1 Dist= 4.17D+00. Add virtual bond connecting atoms H11 and H2 Dist= 4.35D+00. The following ModRedundant input section has been read: B 5 13 2.2000 B B 5 13 F B 1 9 2.2000 B B 1 9 F Iteration 1 RMS(Cart)= 0.00089745 RMS(Int)= 0.00022883 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00022883 Iteration 1 RMS(Cart)= 0.00009165 RMS(Int)= 0.00005770 Iteration 2 RMS(Cart)= 0.00002067 RMS(Int)= 0.00006366 Iteration 3 RMS(Cart)= 0.00001161 RMS(Int)= 0.00007196 Iteration 4 RMS(Cart)= 0.00000717 RMS(Int)= 0.00007835 Iteration 5 RMS(Cart)= 0.00000444 RMS(Int)= 0.00008269 Iteration 6 RMS(Cart)= 0.00000276 RMS(Int)= 0.00008550 Iteration 7 RMS(Cart)= 0.00000171 RMS(Int)= 0.00008729 Iteration 8 RMS(Cart)= 0.00000106 RMS(Int)= 0.00008841 Iteration 9 RMS(Cart)= 0.00000066 RMS(Int)= 0.00008911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0723 estimate D2E/DX2 ! ! R2 R(1,3) 1.0739 estimate D2E/DX2 ! ! R3 R(1,4) 1.3886 estimate D2E/DX2 ! ! R4 R(1,9) 2.2 Frozen ! ! R5 R(1,11) 2.2066 estimate D2E/DX2 ! ! R6 R(2,11) 2.3037 estimate D2E/DX2 ! ! R7 R(3,9) 2.1954 estimate D2E/DX2 ! ! R8 R(3,10) 2.2972 estimate D2E/DX2 ! ! R9 R(4,5) 1.3887 estimate D2E/DX2 ! ! R10 R(4,6) 1.0755 estimate D2E/DX2 ! ! R11 R(5,7) 1.0723 estimate D2E/DX2 ! ! R12 R(5,8) 1.0739 estimate D2E/DX2 ! ! R13 R(5,13) 2.2 Frozen ! ! R14 R(9,10) 1.0723 estimate D2E/DX2 ! ! R15 R(9,11) 1.0739 estimate D2E/DX2 ! ! R16 R(9,12) 1.3887 estimate D2E/DX2 ! ! R17 R(12,13) 1.3887 estimate D2E/DX2 ! ! R18 R(12,14) 1.0755 estimate D2E/DX2 ! ! R19 R(13,15) 1.0723 estimate D2E/DX2 ! ! R20 R(13,16) 1.0739 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.5026 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.4012 estimate D2E/DX2 ! ! A3 A(2,1,9) 97.0064 estimate D2E/DX2 ! ! A4 A(3,1,4) 121.0961 estimate D2E/DX2 ! ! A5 A(3,1,11) 103.6473 estimate D2E/DX2 ! ! A6 A(4,1,9) 96.9357 estimate D2E/DX2 ! ! A7 A(4,1,11) 85.2782 estimate D2E/DX2 ! ! A8 A(1,3,10) 91.7905 estimate D2E/DX2 ! ! A9 A(1,4,5) 124.2805 estimate D2E/DX2 ! ! A10 A(1,4,6) 117.8598 estimate D2E/DX2 ! ! A11 A(5,4,6) 117.8597 estimate D2E/DX2 ! ! A12 A(4,5,7) 121.3914 estimate D2E/DX2 ! ! A13 A(4,5,8) 121.1055 estimate D2E/DX2 ! ! A14 A(4,5,13) 96.3938 estimate D2E/DX2 ! ! A15 A(7,5,8) 117.5031 estimate D2E/DX2 ! ! A16 A(7,5,13) 97.5605 estimate D2E/DX2 ! ! A17 A(8,5,13) 75.671 estimate D2E/DX2 ! ! A18 A(1,9,10) 97.2393 estimate D2E/DX2 ! ! A19 A(1,9,12) 96.1323 estimate D2E/DX2 ! ! A20 A(3,9,11) 104.3354 estimate D2E/DX2 ! ! A21 A(3,9,12) 84.4508 estimate D2E/DX2 ! ! A22 A(10,9,11) 117.5027 estimate D2E/DX2 ! ! A23 A(10,9,12) 121.4009 estimate D2E/DX2 ! ! A24 A(11,9,12) 121.0964 estimate D2E/DX2 ! ! A25 A(2,11,9) 91.2149 estimate D2E/DX2 ! ! A26 A(9,12,13) 124.2814 estimate D2E/DX2 ! ! A27 A(9,12,14) 117.8593 estimate D2E/DX2 ! ! A28 A(13,12,14) 117.8593 estimate D2E/DX2 ! ! A29 A(5,13,12) 96.6653 estimate D2E/DX2 ! ! A30 A(5,13,15) 96.747 estimate D2E/DX2 ! ! A31 A(5,13,16) 76.2166 estimate D2E/DX2 ! ! A32 A(12,13,15) 121.3917 estimate D2E/DX2 ! ! A33 A(12,13,16) 121.1052 estimate D2E/DX2 ! ! A34 A(15,13,16) 117.5031 estimate D2E/DX2 ! ! D1 D(2,1,3,10) -67.7046 estimate D2E/DX2 ! ! D2 D(4,1,3,10) 112.2628 estimate D2E/DX2 ! ! D3 D(11,1,3,10) 19.5392 estimate D2E/DX2 ! ! D4 D(2,1,4,5) 179.9683 estimate D2E/DX2 ! ! D5 D(2,1,4,6) -0.0238 estimate D2E/DX2 ! ! D6 D(3,1,4,5) 0.0022 estimate D2E/DX2 ! ! D7 D(3,1,4,6) -179.9899 estimate D2E/DX2 ! ! D8 D(9,1,4,5) 77.3638 estimate D2E/DX2 ! ! D9 D(9,1,4,6) -102.6283 estimate D2E/DX2 ! ! D10 D(11,1,4,5) 103.1026 estimate D2E/DX2 ! ! D11 D(11,1,4,6) -76.8896 estimate D2E/DX2 ! ! D12 D(2,1,9,10) 59.9692 estimate D2E/DX2 ! ! D13 D(2,1,9,12) -177.2191 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -177.0903 estimate D2E/DX2 ! ! D15 D(4,1,9,12) -54.2786 estimate D2E/DX2 ! ! D16 D(1,4,5,7) 179.9925 estimate D2E/DX2 ! ! D17 D(1,4,5,8) 0.006 estimate D2E/DX2 ! ! D18 D(1,4,5,13) -77.0942 estimate D2E/DX2 ! ! D19 D(6,4,5,7) -0.0154 estimate D2E/DX2 ! ! D20 D(6,4,5,8) 179.9982 estimate D2E/DX2 ! ! D21 D(6,4,5,13) 102.8979 estimate D2E/DX2 ! ! D22 D(4,5,13,12) 54.2927 estimate D2E/DX2 ! ! D23 D(4,5,13,15) 177.1066 estimate D2E/DX2 ! ! D24 D(4,5,13,16) -66.1636 estimate D2E/DX2 ! ! D25 D(7,5,13,12) 177.2225 estimate D2E/DX2 ! ! D26 D(7,5,13,15) -59.9635 estimate D2E/DX2 ! ! D27 D(7,5,13,16) 56.7662 estimate D2E/DX2 ! ! D28 D(8,5,13,12) -66.2325 estimate D2E/DX2 ! ! D29 D(8,5,13,15) 56.5815 estimate D2E/DX2 ! ! D30 D(8,5,13,16) 173.3112 estimate D2E/DX2 ! ! D31 D(3,9,11,2) 19.4473 estimate D2E/DX2 ! ! D32 D(10,9,11,2) -68.3662 estimate D2E/DX2 ! ! D33 D(12,9,11,2) 111.6011 estimate D2E/DX2 ! ! D34 D(1,9,12,13) 77.6073 estimate D2E/DX2 ! ! D35 D(1,9,12,14) -102.3848 estimate D2E/DX2 ! ! D36 D(3,9,12,13) 103.4118 estimate D2E/DX2 ! ! D37 D(3,9,12,14) -76.5803 estimate D2E/DX2 ! ! D38 D(10,9,12,13) 179.9682 estimate D2E/DX2 ! ! D39 D(10,9,12,14) -0.0239 estimate D2E/DX2 ! ! D40 D(11,9,12,13) 0.0022 estimate D2E/DX2 ! ! D41 D(11,9,12,14) -179.9899 estimate D2E/DX2 ! ! D42 D(9,12,13,5) -77.8924 estimate D2E/DX2 ! ! D43 D(9,12,13,15) 179.9925 estimate D2E/DX2 ! ! D44 D(9,12,13,16) 0.0061 estimate D2E/DX2 ! ! D45 D(14,12,13,5) 102.0997 estimate D2E/DX2 ! ! D46 D(14,12,13,15) -0.0154 estimate D2E/DX2 ! ! D47 D(14,12,13,16) 179.9982 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.857872 0.220718 0.000025 2 1 0 0.862301 -0.327332 0.921689 3 1 0 0.846737 1.292872 0.060632 4 6 0 0.865513 -0.428191 -1.227658 5 6 0 0.859776 0.220709 -2.455409 6 1 0 0.876470 -1.503655 -1.227635 7 1 0 0.866261 -0.327488 -3.376909 8 1 0 0.848867 1.292811 -2.516233 9 6 0 -1.278656 0.745242 0.009974 10 1 0 -1.278916 1.293458 0.931550 11 1 0 -1.278500 -0.326958 0.070752 12 6 0 -1.277848 1.394008 -1.217816 13 6 0 -1.276838 0.744912 -2.445479 14 1 0 -1.277884 2.469528 -1.217951 15 1 0 -1.276360 1.293015 -3.367057 16 1 0 -1.276724 -0.327254 -2.506148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072307 0.000000 3 H 1.073923 1.834864 0.000000 4 C 1.388649 2.151714 2.149907 0.000000 5 C 2.455435 3.421278 2.734989 1.388697 0.000000 6 H 2.116828 2.450210 3.079136 1.075520 2.116870 7 H 3.421152 4.298599 3.800346 2.151609 1.072251 8 H 2.735145 3.800572 2.576865 2.150012 1.073881 9 C 2.199995 2.562292 2.195396 2.739734 3.305471 10 H 2.566003 2.685493 2.297150 3.496402 4.146840 11 H 2.206590 2.303719 2.672187 2.508567 3.354647 12 C 2.724159 3.481484 2.481636 2.813273 2.734539 13 C 3.288199 4.130792 3.330228 2.729272 2.200001 14 H 3.331976 4.120787 2.744687 3.604306 3.340371 15 H 4.128197 5.058926 4.031946 3.482413 2.558127 16 H 3.337316 4.040481 3.704356 2.496779 2.206234 6 7 8 9 10 6 H 0.000000 7 H 2.450071 0.000000 8 H 3.079199 1.834785 0.000000 9 C 3.351684 4.149987 3.347821 0.000000 10 H 4.139035 5.078589 4.051502 1.072307 0.000000 11 H 2.777466 4.060340 3.720462 1.073922 1.834863 12 C 3.610766 3.496060 2.493801 1.388656 2.151716 13 C 3.343042 2.571084 2.196320 2.455453 3.421290 14 H 4.519681 4.133008 2.755588 2.116829 2.450204 15 H 4.127125 2.686438 2.289212 3.421169 4.298608 16 H 2.766723 2.313138 2.672611 2.735163 3.800589 11 12 13 14 15 11 H 0.000000 12 C 2.149915 0.000000 13 C 2.735019 1.388698 0.000000 14 H 3.079139 1.075520 2.116867 0.000000 15 H 3.800375 2.151614 1.072251 2.450070 0.000000 16 H 2.576901 2.150010 1.073881 3.079195 1.834785 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 -0.963837 -1.298320 -0.293763 2 1 0 -1.165789 -2.238211 0.181278 3 1 0 -0.427001 -1.317871 -1.223675 4 6 0 -1.378754 -0.098891 0.269763 5 6 0 -1.149435 1.150090 -0.292319 6 1 0 -1.912506 -0.139912 1.202592 7 1 0 -1.491319 2.048044 0.183620 8 1 0 -0.621918 1.251612 -1.222179 9 6 0 1.151229 -1.149977 0.293152 10 1 0 1.487712 -2.048410 -0.185847 11 1 0 0.633014 -1.250760 1.228355 12 6 0 1.374785 0.098613 -0.272013 13 6 0 0.965547 1.298445 0.294917 14 1 0 1.899055 0.139040 -1.210229 15 1 0 1.163261 2.237935 -0.182567 16 1 0 0.438288 1.318772 1.230228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4886535 3.8772686 2.3720551 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 229.5936510372 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 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724549. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.571781206 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0018 ********************************************************************** 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 -- -11.17166 -11.17114 -11.17060 -11.17037 -11.15901 Alpha occ. eigenvalues -- -11.15879 -1.09684 -1.03231 -0.95506 -0.87322 Alpha occ. eigenvalues -- -0.77003 -0.74761 -0.65931 -0.64180 -0.61450 Alpha occ. eigenvalues -- -0.58459 -0.54166 -0.52231 -0.51255 -0.50127 Alpha occ. eigenvalues -- -0.46080 -0.31099 -0.27199 Alpha virt. eigenvalues -- 0.13131 0.17544 0.27254 0.28315 0.29352 Alpha virt. eigenvalues -- 0.29662 0.32464 0.35958 0.36939 0.37304 Alpha virt. eigenvalues -- 0.38697 0.39288 0.41376 0.53139 0.55205 Alpha virt. eigenvalues -- 0.58383 0.59065 0.86749 0.90705 0.92310 Alpha virt. eigenvalues -- 0.92832 0.99063 1.01140 1.02151 1.06214 Alpha virt. eigenvalues -- 1.06292 1.07294 1.12757 1.17543 1.18833 Alpha virt. eigenvalues -- 1.21851 1.28601 1.30688 1.32335 1.34144 Alpha virt. eigenvalues -- 1.36772 1.37387 1.41152 1.42148 1.42979 Alpha virt. eigenvalues -- 1.48702 1.55500 1.64408 1.64801 1.72488 Alpha virt. eigenvalues -- 1.73581 1.83927 2.03410 2.20745 2.25554 Alpha virt. eigenvalues -- 2.60214 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.370111 0.392261 0.403021 0.442392 -0.092047 -0.038685 2 H 0.392261 0.457636 -0.020260 -0.046914 0.002318 -0.001264 3 H 0.403021 -0.020260 0.447751 -0.049553 0.001701 0.001789 4 C 0.442392 -0.046914 -0.049553 5.304499 0.441931 0.404552 5 C -0.092047 0.002318 0.001701 0.441931 5.368588 -0.038748 6 H -0.038685 -0.001264 0.001789 0.404552 -0.038748 0.452744 7 H 0.002316 -0.000044 0.000001 -0.046929 0.392182 -0.001262 8 H 0.001707 0.000001 0.001285 -0.049466 0.402751 0.001787 9 C 0.041237 -0.004806 -0.020217 -0.040259 -0.012787 0.000229 10 H -0.004878 -0.000163 -0.001134 0.001011 0.000072 -0.000008 11 H -0.019285 -0.001140 0.001319 -0.008537 0.000432 0.000436 12 C -0.042347 0.001041 -0.009413 -0.043299 -0.041032 0.000139 13 C -0.013449 0.000080 0.000455 -0.041555 0.041427 0.000236 14 H 0.000241 -0.000009 0.000456 0.000155 0.000233 0.000002 15 H 0.000081 0.000000 -0.000002 0.001031 -0.005055 -0.000009 16 H 0.000457 -0.000001 0.000040 -0.008872 -0.019474 0.000437 7 8 9 10 11 12 1 C 0.002316 0.001707 0.041237 -0.004878 -0.019285 -0.042347 2 H -0.000044 0.000001 -0.004806 -0.000163 -0.001140 0.001041 3 H 0.000001 0.001285 -0.020217 -0.001134 0.001319 -0.009413 4 C -0.046929 -0.049466 -0.040259 0.001011 -0.008537 -0.043299 5 C 0.392182 0.402751 -0.012787 0.000072 0.000432 -0.041032 6 H -0.001262 0.001787 0.000229 -0.000008 0.000436 0.000139 7 H 0.457459 -0.020263 0.000071 0.000000 -0.000001 0.001018 8 H -0.020263 0.447269 0.000430 -0.000001 0.000038 -0.009048 9 C 0.000071 0.000430 5.369010 0.392212 0.402272 0.442174 10 H 0.000000 -0.000001 0.392212 0.457472 -0.020199 -0.046995 11 H -0.000001 0.000038 0.402272 -0.020199 0.446383 -0.049419 12 C 0.001018 -0.009048 0.442174 -0.046995 -0.049419 5.307330 13 C -0.004627 -0.020017 -0.092142 0.002317 0.001686 0.442503 14 H -0.000008 0.000456 -0.038785 -0.001254 0.001788 0.404479 15 H -0.000162 -0.001186 0.002320 -0.000044 0.000000 -0.047001 16 H -0.001084 0.001319 0.001683 0.000001 0.001287 -0.049464 13 14 15 16 1 C -0.013449 0.000241 0.000081 0.000457 2 H 0.000080 -0.000009 0.000000 -0.000001 3 H 0.000455 0.000456 -0.000002 0.000040 4 C -0.041555 0.000155 0.001031 -0.008872 5 C 0.041427 0.000233 -0.005055 -0.019474 6 H 0.000236 0.000002 -0.000009 0.000437 7 H -0.004627 -0.000008 -0.000162 -0.001084 8 H -0.020017 0.000456 -0.001186 0.001319 9 C -0.092142 -0.038785 0.002320 0.001683 10 H 0.002317 -0.001254 -0.000044 0.000001 11 H 0.001686 0.001788 0.000000 0.001287 12 C 0.442503 0.404479 -0.047001 -0.049464 13 C 5.370282 -0.038712 0.392310 0.402510 14 H -0.038712 0.452747 -0.001257 0.001789 15 H 0.392310 -0.001257 0.457636 -0.020190 16 H 0.402510 0.001789 -0.020190 0.446792 Mulliken charges: 1 1 C -0.443134 2 H 0.221264 3 H 0.242759 4 C -0.260188 5 C -0.442491 6 H 0.217626 7 H 0.221332 8 H 0.242939 9 C -0.442643 10 H 0.221591 11 H 0.242940 12 C -0.260667 13 C -0.443305 14 H 0.217680 15 H 0.221527 16 H 0.242771 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020889 4 C -0.042562 5 C 0.021779 9 C 0.021888 12 C -0.042987 13 C 0.020993 Electronic spatial extent (au): = 583.0694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0055 Y= 0.0005 Z= 0.0064 Tot= 0.0084 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0572 YY= -35.0882 ZZ= -38.1516 XY= -0.7875 XZ= -4.5936 YZ= -0.3573 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6249 YY= 4.3441 ZZ= 1.2808 XY= -0.7875 XZ= -4.5936 YZ= -0.3573 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1530 YYY= 0.0013 ZZZ= 0.0482 XYY= 0.0104 XXY= -0.0048 XXZ= 0.0622 XZZ= 0.0725 YZZ= 0.0059 YYZ= 0.0086 XYZ= 0.0060 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -415.8172 YYYY= -311.0577 ZZZZ= -88.4662 XXXY= -3.9850 XXXZ= -22.2470 YYYX= -2.6272 YYYZ= -2.0267 ZZZX= -9.3135 ZZZY= -0.7332 XXYY= -117.9125 XXZZ= -79.3444 YYZZ= -71.3713 XXYZ= -0.2963 YYXZ= -8.9373 ZZXY= -0.3627 N-N= 2.295936510372D+02 E-N=-9.972930454526D+02 KE= 2.311590161356D+02 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 -0.027271140 0.008030601 -0.016561705 2 1 0.005811827 0.000278607 -0.000197813 3 1 0.027875585 -0.005562015 0.001711300 4 6 0.044457857 0.006010944 0.000332664 5 6 -0.027623909 0.008227894 0.017344649 6 1 -0.001687093 -0.000653320 -0.000016775 7 1 0.005342935 0.000258186 0.000150621 8 1 0.027732561 -0.005445280 -0.001634328 9 6 0.027628111 -0.008426143 -0.017570886 10 1 -0.005549976 -0.000236299 -0.000210260 11 1 -0.027023219 0.005508506 0.001558538 12 6 -0.045598175 -0.005803299 -0.000307947 13 6 0.027313386 -0.008186530 0.016813620 14 1 0.001675139 0.000665861 0.000010414 15 1 -0.005954408 -0.000228278 0.000174893 16 1 -0.027129481 0.005560566 -0.001596984 ------------------------------------------------------------------- Cartesian Forces: Max 0.045598175 RMS 0.015718180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023489477 RMS 0.006635566 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01231 0.02239 0.02239 0.02817 0.02956 Eigenvalues --- 0.03195 0.03386 0.03633 0.04617 0.04903 Eigenvalues --- 0.05337 0.05731 0.06737 0.06790 0.07778 Eigenvalues --- 0.08332 0.08578 0.09109 0.09998 0.10078 Eigenvalues --- 0.10499 0.13180 0.15844 0.16000 0.16000 Eigenvalues --- 0.20506 0.31543 0.32770 0.33935 0.34481 Eigenvalues --- 0.36541 0.36541 0.36744 0.36744 0.36947 Eigenvalues --- 0.36947 0.41632 0.44491 0.47550 0.47550 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.38522973D-02 EMin= 1.23082607D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.868 Iteration 1 RMS(Cart)= 0.04292904 RMS(Int)= 0.00288218 Iteration 2 RMS(Cart)= 0.00223246 RMS(Int)= 0.00170985 Iteration 3 RMS(Cart)= 0.00000568 RMS(Int)= 0.00170984 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00170984 Iteration 1 RMS(Cart)= 0.00006556 RMS(Int)= 0.00011294 Iteration 2 RMS(Cart)= 0.00003879 RMS(Int)= 0.00012545 Iteration 3 RMS(Cart)= 0.00002423 RMS(Int)= 0.00014367 Iteration 4 RMS(Cart)= 0.00001518 RMS(Int)= 0.00015783 Iteration 5 RMS(Cart)= 0.00000951 RMS(Int)= 0.00016749 Iteration 6 RMS(Cart)= 0.00000596 RMS(Int)= 0.00017380 Iteration 7 RMS(Cart)= 0.00000374 RMS(Int)= 0.00017784 Iteration 8 RMS(Cart)= 0.00000234 RMS(Int)= 0.00018041 Iteration 9 RMS(Cart)= 0.00000147 RMS(Int)= 0.00018203 Iteration 10 RMS(Cart)= 0.00000092 RMS(Int)= 0.00018305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02637 -0.00172 0.00000 -0.00124 -0.00142 2.02494 R2 2.02942 -0.00867 0.00000 -0.02200 -0.02174 2.00768 R3 2.62417 -0.01599 0.00000 -0.02584 -0.02546 2.59871 R4 4.15739 0.00065 0.00000 0.00000 0.00001 4.15740 R5 4.16985 0.00972 0.00000 0.10092 0.09972 4.26957 R6 4.35340 0.00500 0.00000 0.07811 0.07784 4.43124 R7 4.14870 0.01033 0.00000 0.10530 0.10405 4.25274 R8 4.34098 0.00493 0.00000 0.07740 0.07719 4.41818 R9 2.62426 -0.01391 0.00000 -0.02512 -0.02549 2.59876 R10 2.03244 0.00064 0.00000 0.00138 0.00138 2.03382 R11 2.02626 -0.00023 0.00000 -0.00049 -0.00049 2.02577 R12 2.02934 -0.00563 0.00000 -0.01216 -0.01216 2.01718 R13 4.15740 0.02349 0.00000 0.00000 0.00000 4.15740 R14 2.02637 -0.00146 0.00000 -0.00103 -0.00125 2.02512 R15 2.02942 -0.00845 0.00000 -0.02164 -0.02136 2.00806 R16 2.62418 -0.01570 0.00000 -0.02531 -0.02495 2.59923 R17 2.62426 -0.01437 0.00000 -0.02589 -0.02626 2.59800 R18 2.03244 0.00067 0.00000 0.00145 0.00145 2.03389 R19 2.02626 -0.00027 0.00000 -0.00058 -0.00058 2.02568 R20 2.02934 -0.00546 0.00000 -0.01181 -0.01181 2.01753 A1 2.05081 -0.00128 0.00000 -0.00540 -0.00659 2.04422 A2 2.11885 -0.00166 0.00000 -0.01553 -0.01626 2.10260 A3 1.69308 -0.00206 0.00000 0.00035 0.00057 1.69365 A4 2.11353 0.00295 0.00000 0.02098 0.01940 2.13293 A5 1.80899 0.00308 0.00000 0.04253 0.04202 1.85100 A6 1.69185 0.00320 0.00000 0.02346 0.02349 1.71533 A7 1.48838 0.00468 0.00000 0.03480 0.03509 1.52347 A8 1.60205 -0.00281 0.00000 -0.03525 -0.03521 1.56684 A9 2.16910 -0.00292 0.00000 -0.01371 -0.01568 2.15342 A10 2.05704 0.00147 0.00000 0.00692 0.00660 2.06364 A11 2.05704 0.00144 0.00000 0.00678 0.00644 2.06348 A12 2.11868 -0.00217 0.00000 -0.00755 -0.01032 2.10836 A13 2.11369 0.00280 0.00000 0.01304 0.00480 2.11849 A14 1.68239 -0.00159 0.00000 0.02334 0.02345 1.70584 A15 2.05082 -0.00064 0.00000 -0.00553 -0.01256 2.03825 A16 1.70275 0.00239 0.00000 0.02001 0.02003 1.72278 A17 1.32071 0.01704 0.00000 0.13628 0.13565 1.45636 A18 1.69715 -0.00251 0.00000 -0.00173 -0.00156 1.69559 A19 1.67782 0.00413 0.00000 0.02888 0.02895 1.70678 A20 1.82100 0.00271 0.00000 0.04033 0.03975 1.86075 A21 1.47394 0.00555 0.00000 0.04033 0.04060 1.51454 A22 2.05081 -0.00142 0.00000 -0.00503 -0.00619 2.04461 A23 2.11885 -0.00175 0.00000 -0.01618 -0.01695 2.10190 A24 2.11353 0.00317 0.00000 0.02125 0.01957 2.13311 A25 1.59200 -0.00258 0.00000 -0.03371 -0.03359 1.55841 A26 2.16912 -0.00286 0.00000 -0.01341 -0.01542 2.15370 A27 2.05703 0.00142 0.00000 0.00666 0.00634 2.06337 A28 2.05703 0.00144 0.00000 0.00674 0.00640 2.06343 A29 1.68713 -0.00228 0.00000 0.02032 0.02038 1.70751 A30 1.68855 0.00340 0.00000 0.02540 0.02543 1.71399 A31 1.33023 0.01654 0.00000 0.13252 0.13193 1.46216 A32 2.11869 -0.00214 0.00000 -0.00716 -0.00992 2.10876 A33 2.11368 0.00261 0.00000 0.01274 0.00502 2.11870 A34 2.05082 -0.00047 0.00000 -0.00562 -0.01291 2.03791 D1 -1.18167 -0.00257 0.00000 -0.04797 -0.04787 -1.22954 D2 1.95936 0.00518 0.00000 0.03948 0.04139 2.00075 D3 0.34102 -0.00312 0.00000 -0.03411 -0.03449 0.30653 D4 3.14104 -0.00177 0.00000 -0.03587 -0.03538 3.10566 D5 -0.00042 0.00369 0.00000 0.04388 0.04399 0.04358 D6 0.00004 -0.00982 0.00000 -0.12675 -0.12757 -0.12753 D7 -3.14142 -0.00436 0.00000 -0.04700 -0.04819 3.09358 D8 1.35025 -0.00095 0.00000 -0.04755 -0.04677 1.30349 D9 -1.79120 0.00451 0.00000 0.03220 0.03261 -1.75859 D10 1.79948 -0.00326 0.00000 -0.05498 -0.05426 1.74522 D11 -1.34198 0.00220 0.00000 0.02477 0.02512 -1.31686 D12 1.04666 0.00220 0.00000 0.02755 0.02820 1.07487 D13 -3.09306 0.00078 0.00000 0.01689 0.01693 -3.07612 D14 -3.09081 0.00074 0.00000 0.01688 0.01695 -3.07385 D15 -0.94734 -0.00067 0.00000 0.00623 0.00568 -0.94166 D16 3.14146 -0.00069 0.00000 -0.00038 -0.00042 3.14104 D17 0.00011 0.01948 0.00000 0.20964 0.20907 0.20917 D18 -1.34555 0.00059 0.00000 0.03690 0.03606 -1.30949 D19 -0.00027 -0.00615 0.00000 -0.08013 -0.07979 -0.08006 D20 3.14156 0.01402 0.00000 0.12989 0.12970 -3.01192 D21 1.79591 -0.00487 0.00000 -0.04286 -0.04331 1.75260 D22 0.94759 0.00451 0.00000 0.01274 0.01418 0.96176 D23 3.09109 0.00254 0.00000 0.01523 0.01475 3.10585 D24 -1.15477 0.00147 0.00000 0.00516 0.00599 -1.14878 D25 3.09312 0.00242 0.00000 0.01472 0.01415 3.10727 D26 -1.04656 0.00046 0.00000 0.01721 0.01473 -1.03183 D27 0.99076 -0.00061 0.00000 0.00714 0.00597 0.99673 D28 -1.15597 0.00159 0.00000 0.00746 0.00787 -1.14811 D29 0.98753 -0.00037 0.00000 0.00995 0.00844 0.99598 D30 3.02485 -0.00144 0.00000 -0.00012 -0.00032 3.02453 D31 0.33942 -0.00319 0.00000 -0.03380 -0.03421 0.30521 D32 -1.19321 -0.00199 0.00000 -0.04381 -0.04380 -1.23701 D33 1.94781 0.00603 0.00000 0.04526 0.04715 1.99496 D34 1.35450 -0.00085 0.00000 -0.04792 -0.04708 1.30742 D35 -1.78695 0.00465 0.00000 0.03244 0.03290 -1.75405 D36 1.80488 -0.00330 0.00000 -0.05565 -0.05487 1.75001 D37 -1.33658 0.00220 0.00000 0.02472 0.02512 -1.31146 D38 3.14104 -0.00160 0.00000 -0.03521 -0.03479 3.10625 D39 -0.00042 0.00390 0.00000 0.04515 0.04520 0.04478 D40 0.00004 -0.00992 0.00000 -0.12779 -0.12865 -0.12861 D41 -3.14142 -0.00443 0.00000 -0.04742 -0.04867 3.09310 D42 -1.35948 0.00131 0.00000 0.04156 0.04074 -1.31874 D43 3.14146 -0.00075 0.00000 -0.00027 -0.00030 3.14116 D44 0.00011 0.01924 0.00000 0.20824 0.20767 0.20778 D45 1.78198 -0.00419 0.00000 -0.03880 -0.03925 1.74273 D46 -0.00027 -0.00624 0.00000 -0.08063 -0.08029 -0.08056 D47 3.14156 0.01375 0.00000 0.12788 0.12768 -3.01394 Item Value Threshold Converged? Maximum Force 0.019813 0.000450 NO RMS Force 0.006213 0.000300 NO Maximum Displacement 0.250906 0.001800 NO RMS Displacement 0.043351 0.001200 NO Predicted change in Energy=-2.165582D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.860346 0.224392 -0.015415 2 1 0 0.863268 -0.335602 0.898164 3 1 0 0.904698 1.282830 0.065073 4 6 0 0.904355 -0.420883 -1.229001 5 6 0 0.862107 0.235277 -2.436835 6 1 0 0.900209 -1.497115 -1.233925 7 1 0 0.899681 -0.309711 -3.359191 8 1 0 0.981641 1.294208 -2.498608 9 6 0 -1.278224 0.740607 -0.008376 10 1 0 -1.277139 1.301098 0.905010 11 1 0 -1.331285 -0.317623 0.072192 12 6 0 -1.318112 1.386557 -1.222061 13 6 0 -1.281333 0.730874 -2.429870 14 1 0 -1.305465 2.462759 -1.226509 15 1 0 -1.315250 1.276179 -3.352126 16 1 0 -1.407423 -0.327450 -2.492194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071554 0.000000 3 H 1.062419 1.820735 0.000000 4 C 1.375176 2.129270 2.139454 0.000000 5 C 2.421445 3.383507 2.712697 1.375206 0.000000 6 H 2.109489 2.428226 3.068470 1.076251 2.109413 7 H 3.386392 4.257589 3.776479 2.133093 1.071991 8 H 2.706559 3.769396 2.564860 2.135277 1.067445 9 C 2.200002 2.562426 2.250455 2.757288 3.276246 10 H 2.564238 2.694471 2.337999 3.504018 4.108561 11 H 2.259359 2.344913 2.749749 2.588794 3.378147 12 C 2.748145 3.495654 2.570672 2.864654 2.748540 13 C 3.266941 4.100304 3.362756 2.746973 2.200000 14 H 3.341821 4.128978 2.818729 3.633001 3.335406 15 H 4.119844 5.040708 4.074980 3.509177 2.581108 16 H 3.403196 4.080518 3.805065 2.636040 2.338908 6 7 8 9 10 6 H 0.000000 7 H 2.434478 0.000000 8 H 3.065540 1.822053 0.000000 9 C 3.354839 4.132118 3.408037 0.000000 10 H 4.140759 5.051402 4.084941 1.071646 0.000000 11 H 2.841955 4.092879 3.815316 1.062618 1.821202 12 C 3.638221 3.516142 2.631912 1.375454 2.129181 13 C 3.339662 2.589068 2.333049 2.421516 3.383282 14 H 4.532731 4.134923 2.866112 2.109596 2.427680 15 H 4.133545 2.724154 2.450413 3.386573 4.257380 16 H 2.876895 2.464696 2.887463 2.706804 3.769634 11 12 13 14 15 11 H 0.000000 12 C 2.139975 0.000000 13 C 2.713329 1.374800 0.000000 14 H 3.068846 1.076286 2.109048 0.000000 15 H 3.777091 2.132925 1.071944 2.434402 0.000000 16 H 2.565534 2.135189 1.067629 3.065554 1.821979 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 -1.034984 -1.233397 -0.275302 2 1 0 -1.278582 -2.153433 0.217060 3 1 0 -0.574415 -1.302204 -1.230225 4 6 0 -1.406893 -0.028796 0.273994 5 6 0 -1.090566 1.187392 -0.284591 6 1 0 -1.909452 -0.036600 1.225672 7 1 0 -1.402525 2.102181 0.179096 8 1 0 -0.699567 1.259205 -1.275248 9 6 0 1.094575 -1.188664 0.275141 10 1 0 1.379499 -2.095127 -0.220408 11 1 0 0.645721 -1.280677 1.233902 12 6 0 1.403874 0.033201 -0.275543 13 6 0 1.033591 1.232057 0.286337 14 1 0 1.898691 0.050192 -1.231188 15 1 0 1.297414 2.161255 -0.178480 16 1 0 0.645629 1.284451 1.279601 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5807410 3.7974521 2.3698008 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 229.8193884925 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= 9.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\chair\frozen\KK_frozen1_allyll2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999662 0.000545 -0.006354 0.025184 Ang= 2.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. 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) = -231.594935163 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 -0.022556412 0.000437218 -0.004493192 2 1 0.005161831 0.000785333 0.001672330 3 1 0.022160936 0.003188542 0.000715562 4 6 0.029672714 -0.001147335 0.005102390 5 6 -0.026057795 0.008614002 -0.000936673 6 1 -0.002164737 0.000185355 0.000191292 7 1 0.003236596 0.000363028 -0.000871300 8 1 0.015962904 -0.000427695 -0.000714619 9 6 0.022644142 -0.000560671 -0.005304542 10 1 -0.004997081 -0.000845987 0.001641357 11 1 -0.021619185 -0.003053653 0.000647310 12 6 -0.030287894 0.001270651 0.005303248 13 6 0.026010525 -0.008877479 -0.001676983 14 1 0.002107181 -0.000202877 0.000209436 15 1 -0.003582002 -0.000288105 -0.000853050 16 1 -0.015691724 0.000559672 -0.000632568 ------------------------------------------------------------------- Cartesian Forces: Max 0.030287894 RMS 0.011191192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011160656 RMS 0.003376642 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.32D-02 DEPred=-2.17D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.45D-01 DXNew= 5.0454D-01 1.6346D+00 Trust test= 1.07D+00 RLast= 5.45D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01200 0.02208 0.02242 0.02543 0.02849 Eigenvalues --- 0.03205 0.03384 0.03406 0.04691 0.05012 Eigenvalues --- 0.05543 0.05996 0.06599 0.06765 0.07673 Eigenvalues --- 0.08051 0.08645 0.08682 0.09981 0.10100 Eigenvalues --- 0.10844 0.13696 0.15654 0.15946 0.15977 Eigenvalues --- 0.20342 0.31387 0.33099 0.34100 0.34782 Eigenvalues --- 0.36541 0.36543 0.36744 0.36933 0.36947 Eigenvalues --- 0.37185 0.41885 0.44392 0.47550 0.52628 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.00788460D-03 EMin= 1.20024970D-02 Quartic linear search produced a step of 1.25827. Iteration 1 RMS(Cart)= 0.06227905 RMS(Int)= 0.01386581 Iteration 2 RMS(Cart)= 0.00997915 RMS(Int)= 0.00590209 Iteration 3 RMS(Cart)= 0.00017832 RMS(Int)= 0.00589937 Iteration 4 RMS(Cart)= 0.00000204 RMS(Int)= 0.00589937 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00589937 Iteration 1 RMS(Cart)= 0.00011810 RMS(Int)= 0.00017061 Iteration 2 RMS(Cart)= 0.00005963 RMS(Int)= 0.00018944 Iteration 3 RMS(Cart)= 0.00003695 RMS(Int)= 0.00021676 Iteration 4 RMS(Cart)= 0.00002309 RMS(Int)= 0.00023792 Iteration 5 RMS(Cart)= 0.00001444 RMS(Int)= 0.00025234 Iteration 6 RMS(Cart)= 0.00000903 RMS(Int)= 0.00026173 Iteration 7 RMS(Cart)= 0.00000565 RMS(Int)= 0.00026773 Iteration 8 RMS(Cart)= 0.00000353 RMS(Int)= 0.00027154 Iteration 9 RMS(Cart)= 0.00000221 RMS(Int)= 0.00027393 Iteration 10 RMS(Cart)= 0.00000138 RMS(Int)= 0.00027544 Iteration 11 RMS(Cart)= 0.00000086 RMS(Int)= 0.00027638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02494 0.00014 -0.00179 0.00724 0.00446 2.02940 R2 2.00768 0.00058 -0.02735 0.02725 0.00181 2.00949 R3 2.59871 -0.00281 -0.03204 0.02242 -0.00824 2.59047 R4 4.15740 -0.00128 0.00002 0.00000 0.00000 4.15740 R5 4.26957 0.00662 0.12547 0.09156 0.21405 4.48362 R6 4.43124 0.00405 0.09795 0.09437 0.19313 4.62438 R7 4.25274 0.00702 0.13092 0.09398 0.22170 4.47444 R8 4.41818 0.00404 0.09713 0.09492 0.19300 4.61118 R9 2.59876 0.00438 -0.03208 0.05026 0.01684 2.61561 R10 2.03382 -0.00018 0.00174 -0.00285 -0.00111 2.03271 R11 2.02577 0.00068 -0.00062 0.00455 0.00393 2.02970 R12 2.01718 0.00140 -0.01530 0.02408 0.00878 2.02595 R13 4.15740 0.00488 0.00000 0.00000 0.00000 4.15740 R14 2.02512 0.00021 -0.00157 0.00692 0.00417 2.02929 R15 2.00806 0.00059 -0.02688 0.02654 0.00155 2.00960 R16 2.59923 -0.00289 -0.03139 0.02142 -0.00872 2.59051 R17 2.59800 0.00445 -0.03305 0.05164 0.01713 2.61513 R18 2.03389 -0.00018 0.00182 -0.00294 -0.00112 2.03277 R19 2.02568 0.00070 -0.00073 0.00479 0.00406 2.02974 R20 2.01753 0.00134 -0.01487 0.02322 0.00836 2.02588 A1 2.04422 -0.00117 -0.00829 -0.00745 -0.02296 2.02126 A2 2.10260 0.00019 -0.02045 0.01674 -0.00819 2.09440 A3 1.69365 -0.00070 0.00072 0.00879 0.01021 1.70386 A4 2.13293 0.00053 0.02442 -0.01554 -0.00048 2.13245 A5 1.85100 0.00371 0.05287 0.04363 0.09330 1.94431 A6 1.71533 0.00153 0.02955 0.01276 0.04206 1.75739 A7 1.52347 0.00221 0.04415 0.02413 0.06941 1.59289 A8 1.56684 -0.00359 -0.04430 -0.04350 -0.08713 1.47971 A9 2.15342 -0.00023 -0.01973 0.01823 -0.00933 2.14409 A10 2.06364 -0.00025 0.00831 -0.01448 -0.00822 2.05543 A11 2.06348 0.00024 0.00810 -0.00700 -0.00162 2.06186 A12 2.10836 -0.00052 -0.01298 0.01280 -0.00834 2.10003 A13 2.11849 -0.00052 0.00604 -0.02393 -0.04440 2.07409 A14 1.70584 -0.00086 0.02951 -0.00197 0.02800 1.73385 A15 2.03825 -0.00096 -0.01581 0.00474 -0.03435 2.00390 A16 1.72278 0.00075 0.02520 0.00000 0.02434 1.74712 A17 1.45636 0.01023 0.17068 0.03157 0.20301 1.65937 A18 1.69559 -0.00093 -0.00196 0.00831 0.00677 1.70235 A19 1.70678 0.00204 0.03643 0.01340 0.04981 1.75659 A20 1.86075 0.00349 0.05002 0.04263 0.08923 1.94998 A21 1.51454 0.00269 0.05108 0.02517 0.07732 1.59187 A22 2.04461 -0.00124 -0.00779 -0.00734 -0.02221 2.02241 A23 2.10190 0.00018 -0.02132 0.01749 -0.00846 2.09344 A24 2.13311 0.00059 0.02463 -0.01643 -0.00150 2.13161 A25 1.55841 -0.00338 -0.04227 -0.04224 -0.08365 1.47476 A26 2.15370 -0.00022 -0.01940 0.01811 -0.00937 2.14434 A27 2.06337 -0.00029 0.00798 -0.01460 -0.00862 2.05475 A28 2.06343 0.00026 0.00805 -0.00676 -0.00137 2.06206 A29 1.70751 -0.00119 0.02564 -0.00155 0.02450 1.73201 A30 1.71399 0.00131 0.03200 0.00114 0.03220 1.74618 A31 1.46216 0.00997 0.16600 0.03156 0.19814 1.66030 A32 2.10876 -0.00055 -0.01249 0.01197 -0.00873 2.10003 A33 2.11870 -0.00055 0.00631 -0.02389 -0.04263 2.07607 A34 2.03791 -0.00089 -0.01624 0.00532 -0.03505 2.00286 D1 -1.22954 -0.00215 -0.06024 -0.04369 -0.10100 -1.33054 D2 2.00075 0.00368 0.05208 0.03588 0.09210 2.09284 D3 0.30653 -0.00174 -0.04340 -0.01751 -0.06270 0.24383 D4 3.10566 -0.00129 -0.04452 -0.00604 -0.04957 3.05609 D5 0.04358 0.00239 0.05536 0.04321 0.09821 0.14179 D6 -0.12753 -0.00738 -0.16052 -0.08948 -0.25122 -0.37875 D7 3.09358 -0.00369 -0.06064 -0.04023 -0.10345 2.99013 D8 1.30349 -0.00149 -0.05884 -0.02952 -0.08629 1.21719 D9 -1.75859 0.00220 0.04103 0.01973 0.06148 -1.69711 D10 1.74522 -0.00146 -0.06827 -0.02424 -0.09187 1.65335 D11 -1.31686 0.00223 0.03160 0.02501 0.05591 -1.26095 D12 1.07487 0.00037 0.03549 0.00048 0.03982 1.11469 D13 -3.07612 0.00081 0.02131 0.02374 0.04555 -3.03057 D14 -3.07385 0.00075 0.02133 0.02310 0.04499 -3.02887 D15 -0.94166 0.00119 0.00715 0.04635 0.05071 -0.89094 D16 3.14104 -0.00048 -0.00053 0.00135 0.00300 -3.13915 D17 0.20917 0.01116 0.26307 0.03735 0.29437 0.50354 D18 -1.30949 -0.00030 0.04537 0.00391 0.04810 -1.26139 D19 -0.08006 -0.00419 -0.10040 -0.04822 -0.14558 -0.22564 D20 -3.01192 0.00745 0.16320 -0.01222 0.14579 -2.86613 D21 1.75260 -0.00401 -0.05450 -0.04566 -0.10047 1.65213 D22 0.96176 0.00122 0.01784 0.00200 0.02470 0.98647 D23 3.10585 0.00068 0.01857 0.01436 0.03174 3.13759 D24 -1.14878 0.00078 0.00754 0.02307 0.03279 -1.11599 D25 3.10727 0.00064 0.01781 0.01484 0.03120 3.13846 D26 -1.03183 0.00010 0.01853 0.02721 0.03823 -0.99360 D27 0.99673 0.00020 0.00751 0.03592 0.03928 1.03601 D28 -1.14811 0.00079 0.00990 0.02325 0.03402 -1.11409 D29 0.99598 0.00025 0.01062 0.03561 0.04105 1.03703 D30 3.02453 0.00035 -0.00040 0.04432 0.04210 3.06664 D31 0.30521 -0.00176 -0.04304 -0.01715 -0.06222 0.24299 D32 -1.23701 -0.00180 -0.05511 -0.04198 -0.09461 -1.33162 D33 1.99496 0.00414 0.05932 0.03648 0.09955 2.09451 D34 1.30742 -0.00147 -0.05924 -0.03030 -0.08737 1.22005 D35 -1.75405 0.00224 0.04140 0.01871 0.06094 -1.69311 D36 1.75001 -0.00146 -0.06904 -0.02472 -0.09304 1.65697 D37 -1.31146 0.00225 0.03161 0.02428 0.05527 -1.25619 D38 3.10625 -0.00123 -0.04377 -0.00705 -0.04998 3.05627 D39 0.04478 0.00248 0.05687 0.04196 0.09833 0.14311 D40 -0.12861 -0.00743 -0.16188 -0.08935 -0.25248 -0.38110 D41 3.09310 -0.00372 -0.06123 -0.04034 -0.10418 2.98893 D42 -1.31874 0.00011 0.05127 0.00496 0.05503 -1.26370 D43 3.14116 -0.00053 -0.00038 0.00106 0.00292 -3.13910 D44 0.20778 0.01107 0.26131 0.03852 0.29399 0.50177 D45 1.74273 -0.00362 -0.04938 -0.04438 -0.09418 1.64855 D46 -0.08056 -0.00426 -0.10103 -0.04829 -0.14629 -0.22685 D47 -3.01394 0.00733 0.16066 -0.01082 0.14478 -2.86916 Item Value Threshold Converged? Maximum Force 0.011294 0.000450 NO RMS Force 0.003359 0.000300 NO Maximum Displacement 0.347307 0.001800 NO RMS Displacement 0.068024 0.001200 NO Predicted change in Energy=-1.668921D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.861110 0.219430 -0.017575 2 1 0 0.866261 -0.361088 0.885897 3 1 0 1.032467 1.262172 0.101133 4 6 0 0.967949 -0.404220 -1.233629 5 6 0 0.869036 0.273720 -2.436293 6 1 0 0.920704 -1.478695 -1.251649 7 1 0 0.956833 -0.256279 -3.366357 8 1 0 1.165428 1.303282 -2.475402 9 6 0 -1.275210 0.744915 -0.014689 10 1 0 -1.276224 1.325580 0.888634 11 1 0 -1.451444 -0.297164 0.103258 12 6 0 -1.383918 1.369806 -1.229962 13 6 0 -1.290654 0.692917 -2.433377 14 1 0 -1.332463 2.444138 -1.246714 15 1 0 -1.379720 1.224117 -3.362663 16 1 0 -1.588083 -0.336236 -2.474287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073913 0.000000 3 H 1.063375 1.810650 0.000000 4 C 1.370818 2.122402 2.136028 0.000000 5 C 2.419340 3.382297 2.728053 1.384119 0.000000 6 H 2.100028 2.412698 3.058572 1.075664 2.115895 7 H 3.383755 4.254509 3.786146 2.137881 1.074070 8 H 2.703380 3.762706 2.580291 2.120510 1.072089 9 C 2.200002 2.572974 2.367772 2.799658 3.268636 10 H 2.571571 2.726737 2.440129 3.540129 4.094348 11 H 2.372631 2.447114 2.932806 2.766259 3.487099 12 C 2.798821 3.540644 2.760854 2.945922 2.780727 13 C 3.269615 4.096437 3.484923 2.782875 2.200000 14 H 3.357361 4.153518 2.967597 3.661312 3.312463 15 H 4.149739 5.060392 4.221134 3.563119 2.611192 16 H 3.513224 4.161161 4.006867 2.842033 2.531981 6 7 8 9 10 6 H 0.000000 7 H 2.442866 0.000000 8 H 3.049075 1.808188 0.000000 9 C 3.361034 4.149468 3.510498 0.000000 10 H 4.155870 5.059028 4.156789 1.073855 0.000000 11 H 2.976387 4.223707 4.007360 1.063436 1.811302 12 C 3.664112 3.561945 2.838082 1.370838 2.121792 13 C 3.317000 2.612015 2.531136 2.419297 3.381749 14 H 4.523871 4.126259 3.008436 2.099648 2.411233 15 H 4.129592 2.766056 2.696530 3.383710 4.253767 16 H 3.015638 2.697921 3.204659 2.704885 3.764057 11 12 13 14 15 11 H 0.000000 12 C 2.135609 0.000000 13 C 2.727752 1.383866 0.000000 14 H 3.057992 1.075693 2.115819 0.000000 15 H 3.785769 2.137676 1.074094 2.442934 0.000000 16 H 2.581460 2.121464 1.072051 3.050042 1.807576 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 -1.077192 -1.208448 -0.230304 2 1 0 -1.335522 -2.111769 0.289854 3 1 0 -0.775530 -1.327459 -1.243025 4 6 0 -1.445937 0.007750 0.283535 5 6 0 -1.060708 1.210254 -0.283359 6 1 0 -1.873094 0.026059 1.270579 7 1 0 -1.371379 2.140441 0.154663 8 1 0 -0.877273 1.249041 -1.338926 9 6 0 1.073934 -1.211084 0.230842 10 1 0 1.328696 -2.114558 -0.290691 11 1 0 0.776961 -1.328727 1.245171 12 6 0 1.444786 0.004045 -0.284062 13 6 0 1.064980 1.207621 0.283600 14 1 0 1.868091 0.020507 -1.272828 15 1 0 1.377226 2.136784 -0.155532 16 1 0 0.882652 1.248853 1.339228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5757668 3.6734754 2.3249309 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 228.1018164958 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= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\chair\frozen\KK_frozen1_allyll2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 0.000510 -0.011525 0.012063 Ang= 1.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724463. 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) = -231.611957669 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010029053 0.000034929 0.000110151 2 1 0.002918901 0.000796434 0.000467914 3 1 0.010267708 0.004138731 -0.000674023 4 6 0.004676951 -0.003642650 0.003922131 5 6 -0.018175588 0.007118270 -0.002819810 6 1 -0.001613100 -0.000363519 -0.000362238 7 1 0.000164631 -0.000681392 0.000433779 8 1 -0.000950735 0.001207450 -0.001109202 9 6 0.009787402 -0.000021501 -0.000077040 10 1 -0.002944406 -0.000879647 0.000575395 11 1 -0.009994672 -0.004111870 -0.000548201 12 6 -0.004779724 0.003631706 0.004169532 13 6 0.018388440 -0.007078970 -0.003193223 14 1 0.001542137 0.000347651 -0.000460459 15 1 -0.000151827 0.000731385 0.000459585 16 1 0.000892937 -0.001227008 -0.000894290 ------------------------------------------------------------------- Cartesian Forces: Max 0.018388440 RMS 0.005324346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016759526 RMS 0.002183276 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.70D-02 DEPred=-1.67D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.35D-01 DXNew= 8.4853D-01 2.8044D+00 Trust test= 1.02D+00 RLast= 9.35D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01167 0.02096 0.02263 0.02353 0.02787 Eigenvalues --- 0.03216 0.03466 0.03789 0.04886 0.05180 Eigenvalues --- 0.05811 0.06592 0.06617 0.07106 0.07309 Eigenvalues --- 0.07890 0.08148 0.08972 0.09686 0.10183 Eigenvalues --- 0.11635 0.13838 0.15107 0.15565 0.15597 Eigenvalues --- 0.20120 0.30893 0.33341 0.34399 0.34681 Eigenvalues --- 0.36541 0.36546 0.36744 0.36934 0.36947 Eigenvalues --- 0.37165 0.42205 0.44445 0.47550 0.52618 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.80805970D-03 EMin= 1.16656987D-02 Quartic linear search produced a step of 0.17407. Iteration 1 RMS(Cart)= 0.02019851 RMS(Int)= 0.00099765 Iteration 2 RMS(Cart)= 0.00046596 RMS(Int)= 0.00084081 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00084081 Iteration 1 RMS(Cart)= 0.00002994 RMS(Int)= 0.00002433 Iteration 2 RMS(Cart)= 0.00000857 RMS(Int)= 0.00002692 Iteration 3 RMS(Cart)= 0.00000511 RMS(Int)= 0.00003060 Iteration 4 RMS(Cart)= 0.00000318 RMS(Int)= 0.00003343 Iteration 5 RMS(Cart)= 0.00000198 RMS(Int)= 0.00003535 Iteration 6 RMS(Cart)= 0.00000123 RMS(Int)= 0.00003660 Iteration 7 RMS(Cart)= 0.00000077 RMS(Int)= 0.00003740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02940 -0.00003 0.00078 0.00003 0.00047 2.02987 R2 2.00949 0.00342 0.00031 0.00739 0.00808 2.01756 R3 2.59047 0.00040 -0.00143 -0.00023 -0.00154 2.58893 R4 4.15740 -0.00385 0.00000 0.00000 -0.00002 4.15738 R5 4.48362 0.00171 0.03726 0.06152 0.09853 4.58215 R6 4.62438 0.00202 0.03362 0.07089 0.10518 4.72955 R7 4.47444 0.00180 0.03859 0.06297 0.10125 4.57569 R8 4.61118 0.00212 0.03360 0.07315 0.10744 4.71862 R9 2.61561 0.00474 0.00293 0.00915 0.01197 2.62757 R10 2.03271 0.00044 -0.00019 0.00158 0.00139 2.03410 R11 2.02970 -0.00003 0.00068 -0.00043 0.00025 2.02995 R12 2.02595 0.00094 0.00153 0.00154 0.00307 2.02902 R13 4.15740 -0.01676 0.00000 0.00000 0.00000 4.15740 R14 2.02929 -0.00001 0.00073 0.00019 0.00055 2.02984 R15 2.00960 0.00342 0.00027 0.00747 0.00808 2.01769 R16 2.59051 0.00040 -0.00152 -0.00010 -0.00152 2.58899 R17 2.61513 0.00481 0.00298 0.00934 0.01219 2.62732 R18 2.03277 0.00043 -0.00019 0.00154 0.00135 2.03412 R19 2.02974 -0.00002 0.00071 -0.00044 0.00027 2.03001 R20 2.02588 0.00096 0.00145 0.00168 0.00314 2.02902 A1 2.02126 -0.00010 -0.00400 -0.00293 -0.00921 2.01205 A2 2.09440 0.00011 -0.00143 -0.00184 -0.00455 2.08985 A3 1.70386 0.00055 0.00178 0.00823 0.01005 1.71391 A4 2.13245 -0.00050 -0.00008 -0.00700 -0.00928 2.12317 A5 1.94431 0.00290 0.01624 0.02782 0.04329 1.98759 A6 1.75739 -0.00085 0.00732 0.00148 0.00872 1.76611 A7 1.59289 -0.00125 0.01208 0.00570 0.01806 1.61094 A8 1.47971 -0.00298 -0.01517 -0.02871 -0.04366 1.43605 A9 2.14409 -0.00053 -0.00162 -0.00423 -0.00712 2.13697 A10 2.05543 0.00088 -0.00143 0.00420 0.00225 2.05768 A11 2.06186 -0.00050 -0.00028 -0.00276 -0.00361 2.05825 A12 2.10003 -0.00072 -0.00145 -0.01093 -0.01327 2.08676 A13 2.07409 0.00085 -0.00773 0.02177 0.01123 2.08532 A14 1.73385 0.00085 0.00487 -0.00701 -0.00210 1.73174 A15 2.00390 0.00002 -0.00598 0.00334 -0.00517 1.99873 A16 1.74712 -0.00099 0.00424 -0.00414 0.00006 1.74718 A17 1.65937 -0.00016 0.03534 -0.01772 0.01794 1.67731 A18 1.70235 0.00053 0.00118 0.00841 0.00957 1.71192 A19 1.75659 -0.00084 0.00867 0.00112 0.00975 1.76634 A20 1.94998 0.00284 0.01553 0.02697 0.04169 1.99167 A21 1.59187 -0.00125 0.01346 0.00535 0.01908 1.61094 A22 2.02241 -0.00018 -0.00387 -0.00365 -0.00975 2.01266 A23 2.09344 0.00016 -0.00147 -0.00121 -0.00398 2.08945 A24 2.13161 -0.00047 -0.00026 -0.00678 -0.00925 2.12236 A25 1.47476 -0.00290 -0.01456 -0.02777 -0.04212 1.43264 A26 2.14434 -0.00064 -0.00163 -0.00445 -0.00737 2.13696 A27 2.05475 0.00103 -0.00150 0.00505 0.00303 2.05778 A28 2.06206 -0.00055 -0.00024 -0.00338 -0.00417 2.05789 A29 1.73201 0.00095 0.00426 -0.00581 -0.00151 1.73049 A30 1.74618 -0.00102 0.00560 -0.00435 0.00123 1.74741 A31 1.66030 -0.00016 0.03449 -0.01740 0.01737 1.67768 A32 2.10003 -0.00070 -0.00152 -0.01062 -0.01304 2.08700 A33 2.07607 0.00070 -0.00742 0.01967 0.00956 2.08563 A34 2.00286 0.00011 -0.00610 0.00441 -0.00433 1.99853 D1 -1.33054 -0.00155 -0.01758 -0.03142 -0.04787 -1.37842 D2 2.09284 0.00039 0.01603 0.01501 0.03124 2.12408 D3 0.24383 0.00011 -0.01092 -0.00972 -0.02099 0.22284 D4 3.05609 -0.00069 -0.00863 0.01020 0.00145 3.05754 D5 0.14179 0.00014 0.01710 0.02481 0.04170 0.18349 D6 -0.37875 -0.00275 -0.04373 -0.03833 -0.08187 -0.46062 D7 2.99013 -0.00192 -0.01801 -0.02372 -0.04161 2.94851 D8 1.21719 -0.00085 -0.01502 -0.00006 -0.01473 1.20246 D9 -1.69711 -0.00001 0.01070 0.01455 0.02552 -1.67159 D10 1.65335 -0.00025 -0.01599 -0.00244 -0.01877 1.63459 D11 -1.26095 0.00058 0.00973 0.01217 0.02148 -1.23947 D12 1.11469 -0.00050 0.00693 0.00574 0.01395 1.12864 D13 -3.03057 -0.00039 0.00793 0.00735 0.01556 -3.01502 D14 -3.02887 -0.00045 0.00783 0.00676 0.01485 -3.01401 D15 -0.89094 -0.00035 0.00883 0.00838 0.01646 -0.87449 D16 -3.13915 -0.00030 0.00052 0.00053 0.00131 -3.13783 D17 0.50354 -0.00064 0.05124 -0.03204 0.01841 0.52195 D18 -1.26139 -0.00119 0.00837 -0.01308 -0.00467 -1.26605 D19 -0.22564 -0.00096 -0.02534 -0.01328 -0.03823 -0.26387 D20 -2.86613 -0.00131 0.02538 -0.04585 -0.02114 -2.88727 D21 1.65213 -0.00186 -0.01749 -0.02688 -0.04421 1.60792 D22 0.98647 0.00092 0.00430 0.02036 0.02525 1.01171 D23 3.13759 0.00016 0.00552 0.00589 0.01131 -3.13429 D24 -1.11599 0.00005 0.00571 0.00542 0.01137 -1.10462 D25 3.13846 0.00012 0.00543 0.00520 0.01050 -3.13422 D26 -0.99360 -0.00064 0.00665 -0.00928 -0.00343 -0.99703 D27 1.03601 -0.00075 0.00684 -0.00975 -0.00337 1.03263 D28 -1.11409 -0.00009 0.00592 0.00357 0.00960 -1.10448 D29 1.03703 -0.00084 0.00715 -0.01091 -0.00433 1.03270 D30 3.06664 -0.00096 0.00733 -0.01138 -0.00427 3.06237 D31 0.24299 0.00010 -0.01083 -0.00971 -0.02095 0.22204 D32 -1.33162 -0.00152 -0.01647 -0.03133 -0.04672 -1.37835 D33 2.09451 0.00035 0.01733 0.01405 0.03149 2.12600 D34 1.22005 -0.00090 -0.01521 -0.00124 -0.01609 1.20396 D35 -1.69311 -0.00005 0.01061 0.01334 0.02424 -1.66887 D36 1.65697 -0.00032 -0.01620 -0.00374 -0.02028 1.63669 D37 -1.25619 0.00054 0.00962 0.01084 0.02005 -1.23615 D38 3.05627 -0.00075 -0.00870 0.00921 0.00037 3.05664 D39 0.14311 0.00011 0.01712 0.02379 0.04070 0.18381 D40 -0.38110 -0.00276 -0.04395 -0.03840 -0.08215 -0.46325 D41 2.98893 -0.00190 -0.01813 -0.02382 -0.04183 2.94710 D42 -1.26370 -0.00118 0.00958 -0.01270 -0.00309 -1.26679 D43 -3.13910 -0.00032 0.00051 0.00019 0.00098 -3.13813 D44 0.50177 -0.00061 0.05118 -0.03120 0.01920 0.52097 D45 1.64855 -0.00184 -0.01639 -0.02629 -0.04253 1.60603 D46 -0.22685 -0.00098 -0.02546 -0.01340 -0.03846 -0.26531 D47 -2.86916 -0.00127 0.02520 -0.04480 -0.02024 -2.88940 Item Value Threshold Converged? Maximum Force 0.004794 0.000450 NO RMS Force 0.001240 0.000300 NO Maximum Displacement 0.111889 0.001800 NO RMS Displacement 0.020292 0.001200 NO Predicted change in Energy=-1.373601D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.860124 0.215109 -0.016096 2 1 0 0.871720 -0.373798 0.882166 3 1 0 1.091676 1.249239 0.113642 4 6 0 0.978674 -0.400787 -1.234096 5 6 0 0.872907 0.293276 -2.434283 6 1 0 0.907532 -1.474397 -1.264605 7 1 0 0.970107 -0.236914 -3.363456 8 1 0 1.169776 1.324274 -2.476384 9 6 0 -1.274055 0.749173 -0.013630 10 1 0 -1.281531 1.337534 0.885015 11 1 0 -1.509003 -0.284354 0.115337 12 6 0 -1.395367 1.366563 -1.230638 13 6 0 -1.293946 0.673737 -2.431757 14 1 0 -1.321847 2.440044 -1.260446 15 1 0 -1.393410 1.204806 -3.360226 16 1 0 -1.591285 -0.357109 -2.474216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074161 0.000000 3 H 1.067649 1.809215 0.000000 4 C 1.370001 2.119135 2.133483 0.000000 5 C 2.419483 3.382872 2.730136 1.390453 0.000000 6 H 2.101297 2.412722 3.058049 1.076398 2.119909 7 H 3.379532 4.248968 3.783337 2.135674 1.074203 8 H 2.716459 3.775202 2.592290 2.134393 1.073713 9 C 2.199989 2.582221 2.421353 2.808333 3.267545 10 H 2.580413 2.750483 2.496984 3.552593 4.092654 11 H 2.424769 2.502773 3.019180 2.832502 3.536625 12 C 2.808594 3.554221 2.829530 2.959664 2.783123 13 C 3.268910 4.095061 3.535739 2.784564 2.200002 14 H 3.355554 4.161758 3.021792 3.655600 3.286860 15 H 4.152243 5.061689 4.271462 3.567232 2.612365 16 H 3.518407 4.163169 4.059020 2.853856 2.548889 6 7 8 9 10 6 H 0.000000 7 H 2.437306 0.000000 8 H 3.061003 1.806674 0.000000 9 C 3.356862 4.150899 3.516847 0.000000 10 H 4.161709 5.059473 4.160299 1.074146 0.000000 11 H 3.026563 4.272030 4.059626 1.067713 1.809605 12 C 3.657260 3.565882 2.851952 1.370035 2.118913 13 C 3.289868 2.612141 2.548551 2.419385 3.382567 14 H 4.504775 4.103877 2.988583 2.101399 2.412500 15 H 4.106591 2.768534 2.713922 3.379578 4.248789 16 H 2.992587 2.714023 3.232724 2.716427 3.775208 11 12 13 14 15 11 H 0.000000 12 C 2.133095 0.000000 13 C 2.729813 1.390317 0.000000 14 H 3.057802 1.076408 2.119572 0.000000 15 H 3.782922 2.135723 1.074235 2.437213 0.000000 16 H 2.591881 2.134459 1.073711 3.061029 1.806584 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 -1.081412 -1.208314 -0.216142 2 1 0 -1.345207 -2.106248 0.311067 3 1 0 -0.847312 -1.338443 -1.249649 4 6 0 -1.451487 0.010108 0.289225 5 6 0 -1.057256 1.209838 -0.292657 6 1 0 -1.847521 0.041147 1.289638 7 1 0 -1.371556 2.139372 0.144488 8 1 0 -0.883351 1.251600 -1.351369 9 6 0 1.075622 -1.212658 0.216453 10 1 0 1.333835 -2.111629 -0.311721 11 1 0 0.844614 -1.341238 1.250916 12 6 0 1.451037 0.003924 -0.289501 13 6 0 1.063435 1.205494 0.292714 14 1 0 1.844922 0.033203 -1.290826 15 1 0 1.381840 2.133599 -0.144573 16 1 0 0.890097 1.248292 1.351477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5652883 3.6516490 2.3191957 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 227.6461976320 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\chair\frozen\KK_frozen1_allyll2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000041 -0.002765 0.000451 Ang= -0.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724463. 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) = -231.613707089 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0020 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 -0.006838911 0.002462655 0.003376416 2 1 0.001587968 0.000674782 0.000577536 3 1 0.005330773 0.002070096 -0.001137619 4 6 -0.000541097 -0.000296570 -0.002736802 5 6 -0.016486644 0.001854033 0.000166070 6 1 -0.000636368 0.000290185 -0.000501318 7 1 -0.000368479 -0.000298999 -0.000196386 8 1 -0.001878486 0.000214410 0.000372781 9 6 0.006639413 -0.002419146 0.003334820 10 1 -0.001666080 -0.000718731 0.000618087 11 1 -0.005122809 -0.002059969 -0.001049137 12 6 0.000570630 0.000360012 -0.002648461 13 6 0.016547554 -0.001931406 0.000071661 14 1 0.000598187 -0.000284571 -0.000482235 15 1 0.000406692 0.000306465 -0.000166794 16 1 0.001857657 -0.000223244 0.000401382 ------------------------------------------------------------------- Cartesian Forces: Max 0.016547554 RMS 0.004019146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018251586 RMS 0.002117811 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.75D-03 DEPred=-1.37D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 1.4270D+00 9.2233D-01 Trust test= 1.27D+00 RLast= 3.07D-01 DXMaxT set to 9.22D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01160 0.01433 0.02272 0.02314 0.02818 Eigenvalues --- 0.03231 0.03514 0.03969 0.04979 0.05257 Eigenvalues --- 0.05500 0.06236 0.06566 0.07148 0.07521 Eigenvalues --- 0.07846 0.08214 0.09001 0.09525 0.10209 Eigenvalues --- 0.11868 0.14131 0.14827 0.15319 0.15424 Eigenvalues --- 0.20089 0.30619 0.32840 0.34481 0.34495 Eigenvalues --- 0.36541 0.36580 0.36744 0.36947 0.36960 Eigenvalues --- 0.37163 0.42261 0.47196 0.47553 0.52681 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.01755289D-04 EMin= 1.15996973D-02 Quartic linear search produced a step of 0.52421. Iteration 1 RMS(Cart)= 0.01447335 RMS(Int)= 0.00043210 Iteration 2 RMS(Cart)= 0.00023550 RMS(Int)= 0.00033093 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00033093 Iteration 1 RMS(Cart)= 0.00002475 RMS(Int)= 0.00003102 Iteration 2 RMS(Cart)= 0.00001091 RMS(Int)= 0.00003445 Iteration 3 RMS(Cart)= 0.00000669 RMS(Int)= 0.00003934 Iteration 4 RMS(Cart)= 0.00000414 RMS(Int)= 0.00004309 Iteration 5 RMS(Cart)= 0.00000256 RMS(Int)= 0.00004561 Iteration 6 RMS(Cart)= 0.00000159 RMS(Int)= 0.00004723 Iteration 7 RMS(Cart)= 0.00000098 RMS(Int)= 0.00004826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02987 0.00038 0.00025 0.00091 0.00087 2.03074 R2 2.01756 0.00155 0.00423 0.00200 0.00639 2.02396 R3 2.58893 0.00296 -0.00081 0.00851 0.00768 2.59660 R4 4.15738 -0.00463 -0.00001 0.00000 0.00000 4.15737 R5 4.58215 0.00021 0.05165 0.03276 0.08441 4.66656 R6 4.72955 0.00108 0.05514 0.04969 0.10532 4.83487 R7 4.57569 0.00026 0.05308 0.03394 0.08700 4.66269 R8 4.71862 0.00117 0.05632 0.05227 0.10909 4.82771 R9 2.62757 -0.00087 0.00627 -0.00685 -0.00054 2.62703 R10 2.03410 -0.00023 0.00073 -0.00125 -0.00052 2.03358 R11 2.02995 0.00028 0.00013 0.00109 0.00122 2.03117 R12 2.02902 -0.00033 0.00161 -0.00269 -0.00108 2.02794 R13 4.15740 -0.01825 0.00000 0.00000 0.00000 4.15740 R14 2.02984 0.00036 0.00029 0.00091 0.00090 2.03074 R15 2.01769 0.00154 0.00424 0.00199 0.00636 2.02405 R16 2.58899 0.00291 -0.00080 0.00839 0.00757 2.59656 R17 2.62732 -0.00077 0.00639 -0.00658 -0.00016 2.62716 R18 2.03412 -0.00023 0.00071 -0.00122 -0.00051 2.03361 R19 2.03001 0.00026 0.00014 0.00097 0.00111 2.03112 R20 2.02902 -0.00032 0.00164 -0.00264 -0.00100 2.02802 A1 2.01205 -0.00016 -0.00483 -0.00207 -0.00839 2.00366 A2 2.08985 0.00064 -0.00239 0.00330 0.00022 2.09008 A3 1.71391 0.00042 0.00527 0.00385 0.00910 1.72301 A4 2.12317 -0.00068 -0.00486 -0.00660 -0.01232 2.11085 A5 1.98759 0.00250 0.02269 0.01690 0.03935 2.02695 A6 1.76611 -0.00186 0.00457 -0.00680 -0.00229 1.76382 A7 1.61094 -0.00200 0.00947 -0.00976 -0.00014 1.61080 A8 1.43605 -0.00247 -0.02289 -0.02072 -0.04336 1.39269 A9 2.13697 0.00043 -0.00373 0.00403 0.00007 2.13704 A10 2.05768 0.00050 0.00118 0.00297 0.00397 2.06165 A11 2.05825 -0.00093 -0.00189 -0.00631 -0.00831 2.04994 A12 2.08676 0.00007 -0.00696 0.00556 -0.00144 2.08532 A13 2.08532 -0.00013 0.00589 -0.00066 0.00517 2.09049 A14 1.73174 0.00143 -0.00110 -0.00130 -0.00244 1.72931 A15 1.99873 0.00043 -0.00271 0.00599 0.00322 2.00195 A16 1.74718 -0.00111 0.00003 -0.00354 -0.00350 1.74368 A17 1.67731 -0.00116 0.00940 -0.01759 -0.00823 1.66907 A18 1.71192 0.00044 0.00502 0.00447 0.00947 1.72139 A19 1.76634 -0.00189 0.00511 -0.00732 -0.00227 1.76407 A20 1.99167 0.00248 0.02185 0.01620 0.03778 2.02944 A21 1.61094 -0.00204 0.01000 -0.01028 -0.00011 1.61083 A22 2.01266 -0.00019 -0.00511 -0.00237 -0.00892 2.00374 A23 2.08945 0.00065 -0.00209 0.00342 0.00065 2.09011 A24 2.12236 -0.00065 -0.00485 -0.00626 -0.01193 2.11043 A25 1.43264 -0.00243 -0.02208 -0.02004 -0.04189 1.39075 A26 2.13696 0.00037 -0.00387 0.00387 -0.00023 2.13673 A27 2.05778 0.00051 0.00159 0.00273 0.00414 2.06192 A28 2.05789 -0.00089 -0.00219 -0.00583 -0.00812 2.04977 A29 1.73049 0.00150 -0.00079 -0.00069 -0.00152 1.72898 A30 1.74741 -0.00117 0.00064 -0.00411 -0.00345 1.74396 A31 1.67768 -0.00116 0.00911 -0.01756 -0.00851 1.66917 A32 2.08700 0.00006 -0.00683 0.00536 -0.00151 2.08548 A33 2.08563 -0.00016 0.00501 -0.00053 0.00443 2.09006 A34 1.99853 0.00046 -0.00227 0.00600 0.00366 2.00220 D1 -1.37842 -0.00115 -0.02509 -0.01157 -0.03587 -1.41429 D2 2.12408 -0.00070 0.01637 0.00371 0.01996 2.14404 D3 0.22284 0.00047 -0.01100 0.00786 -0.00301 0.21983 D4 3.05754 -0.00050 0.00076 0.01331 0.01392 3.07146 D5 0.18349 -0.00032 0.02186 0.01131 0.03310 0.21658 D6 -0.46062 -0.00115 -0.04291 -0.00383 -0.04652 -0.50714 D7 2.94851 -0.00098 -0.02181 -0.00583 -0.02735 2.92117 D8 1.20246 -0.00004 -0.00772 0.01186 0.00431 1.20677 D9 -1.67159 0.00014 0.01338 0.00986 0.02349 -1.64811 D10 1.63459 0.00021 -0.00984 0.00732 -0.00287 1.63172 D11 -1.23947 0.00039 0.01126 0.00532 0.01630 -1.22316 D12 1.12864 -0.00057 0.00732 -0.01358 -0.00530 1.12334 D13 -3.01502 -0.00030 0.00816 -0.01066 -0.00219 -3.01720 D14 -3.01401 -0.00031 0.00779 -0.01085 -0.00276 -3.01677 D15 -0.87449 -0.00003 0.00863 -0.00792 0.00035 -0.87413 D16 -3.13783 -0.00023 0.00069 0.00083 0.00148 -3.13636 D17 0.52195 -0.00116 0.00965 -0.02416 -0.01456 0.50739 D18 -1.26605 -0.00062 -0.00245 -0.00233 -0.00478 -1.27083 D19 -0.26387 -0.00020 -0.02004 0.00418 -0.01580 -0.27966 D20 -2.88727 -0.00113 -0.01108 -0.02081 -0.03183 -2.91910 D21 1.60792 -0.00059 -0.02318 0.00102 -0.02205 1.58586 D22 1.01171 -0.00036 0.01323 -0.00979 0.00348 1.01519 D23 -3.13429 -0.00018 0.00593 -0.00558 0.00036 -3.13393 D24 -1.10462 -0.00024 0.00596 -0.00464 0.00135 -1.10328 D25 -3.13422 -0.00018 0.00551 -0.00538 0.00013 -3.13408 D26 -0.99703 0.00000 -0.00180 -0.00117 -0.00299 -1.00002 D27 1.03263 -0.00005 -0.00177 -0.00023 -0.00200 1.03063 D28 -1.10448 -0.00025 0.00504 -0.00433 0.00072 -1.10377 D29 1.03270 -0.00007 -0.00227 -0.00012 -0.00240 1.03030 D30 3.06237 -0.00013 -0.00224 0.00082 -0.00141 3.06095 D31 0.22204 0.00047 -0.01098 0.00803 -0.00284 0.21920 D32 -1.37835 -0.00116 -0.02449 -0.01187 -0.03555 -1.41390 D33 2.12600 -0.00075 0.01651 0.00281 0.01919 2.14519 D34 1.20396 -0.00007 -0.00843 0.01159 0.00333 1.20729 D35 -1.66887 0.00011 0.01271 0.00917 0.02213 -1.64674 D36 1.63669 0.00018 -0.01063 0.00692 -0.00409 1.63260 D37 -1.23615 0.00035 0.01051 0.00450 0.01471 -1.22144 D38 3.05664 -0.00052 0.00019 0.01350 0.01355 3.07020 D39 0.18381 -0.00035 0.02133 0.01108 0.03235 0.21616 D40 -0.46325 -0.00113 -0.04307 -0.00310 -0.04595 -0.50920 D41 2.94710 -0.00096 -0.02193 -0.00552 -0.02715 2.91995 D42 -1.26679 -0.00065 -0.00162 -0.00264 -0.00427 -1.27106 D43 -3.13813 -0.00023 0.00051 0.00089 0.00136 -3.13676 D44 0.52097 -0.00114 0.01006 -0.02404 -0.01402 0.50695 D45 1.60603 -0.00062 -0.02229 0.00102 -0.02116 1.58486 D46 -0.26531 -0.00020 -0.02016 0.00456 -0.01553 -0.28084 D47 -2.88940 -0.00111 -0.01061 -0.02037 -0.03091 -2.92031 Item Value Threshold Converged? Maximum Force 0.002974 0.000450 NO RMS Force 0.000754 0.000300 NO Maximum Displacement 0.085914 0.001800 NO RMS Displacement 0.014500 0.001200 NO Predicted change in Energy=-5.914868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.861141 0.219858 -0.012609 2 1 0 0.885443 -0.368764 0.886135 3 1 0 1.137140 1.246781 0.115311 4 6 0 0.979674 -0.396610 -1.234888 5 6 0 0.874148 0.298555 -2.434124 6 1 0 0.890675 -1.468361 -1.273224 7 1 0 0.969960 -0.232617 -3.363626 8 1 0 1.157311 1.332762 -2.477324 9 6 0 -1.275350 0.744595 -0.010031 10 1 0 -1.295954 1.332225 0.889458 11 1 0 -1.553284 -0.281922 0.117360 12 6 0 -1.396795 1.362591 -1.231227 13 6 0 -1.294531 0.668460 -2.431421 14 1 0 -1.306756 2.434294 -1.268887 15 1 0 -1.392840 1.200295 -3.360255 16 1 0 -1.577910 -0.365745 -2.474320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074620 0.000000 3 H 1.071032 1.807625 0.000000 4 C 1.374063 2.123299 2.132737 0.000000 5 C 2.422828 3.386675 2.732749 1.390164 0.000000 6 H 2.107156 2.423216 3.059537 1.076123 2.114227 7 H 3.383178 4.252782 3.784121 2.135068 1.074848 8 H 2.720495 3.779148 2.594139 2.136803 1.073141 9 C 2.199988 2.590697 2.467389 2.808515 3.270401 10 H 2.589236 2.766201 2.554712 3.560927 4.101709 11 H 2.469438 2.558505 3.094401 2.873605 3.569237 12 C 2.808761 3.562222 2.871829 2.956756 2.781423 13 C 3.270905 4.102963 3.568379 2.781740 2.200002 14 H 3.343910 4.160168 3.049397 3.639085 3.267339 15 H 4.153122 5.067973 4.299130 3.563161 2.609615 16 H 3.514530 4.166627 4.083861 2.842249 2.540768 6 7 8 9 10 6 H 0.000000 7 H 2.429636 0.000000 8 H 3.060595 1.808602 0.000000 9 C 3.344322 4.152465 3.514444 0.000000 10 H 4.159545 5.066737 4.165781 1.074622 0.000000 11 H 3.051933 4.299588 4.084963 1.071080 1.807712 12 C 3.639858 3.562772 2.842025 1.374041 2.123298 13 C 3.268417 2.609380 2.540657 2.422663 3.386565 14 H 4.478776 4.084579 2.957249 2.107318 2.423453 15 H 4.085568 2.763344 2.701923 3.383115 4.252864 16 H 2.958429 2.701894 3.219685 2.719764 3.778571 11 12 13 14 15 11 H 0.000000 12 C 2.132511 0.000000 13 C 2.732484 1.390231 0.000000 14 H 3.059459 1.076138 2.114191 0.000000 15 H 3.783718 2.135209 1.074823 2.429811 0.000000 16 H 2.593152 2.136640 1.073184 3.060525 1.808761 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 -1.080018 -1.212615 -0.214046 2 1 0 -1.350584 -2.111448 0.309119 3 1 0 -0.895665 -1.340532 -1.261309 4 6 0 -1.448786 0.009526 0.294315 5 6 0 -1.059701 1.208904 -0.291060 6 1 0 -1.821504 0.047764 1.303106 7 1 0 -1.371657 2.138290 0.149646 8 1 0 -0.878842 1.252104 -1.347968 9 6 0 1.077886 -1.214102 0.214197 10 1 0 1.345561 -2.113503 -0.309482 11 1 0 0.895582 -1.341495 1.261933 12 6 0 1.448743 0.007233 -0.294521 13 6 0 1.061878 1.207288 0.291097 14 1 0 1.820462 0.044991 -1.303714 15 1 0 1.375468 2.136238 -0.149310 16 1 0 0.881173 1.250186 1.348088 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5496698 3.6517134 2.3180980 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 227.4385858768 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\chair\frozen\KK_frozen1_allyll2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000034 -0.002161 -0.000706 Ang= -0.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724491. 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) = -231.614498617 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0022 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 -0.006954945 0.003580308 0.002973357 2 1 0.000623879 0.000295037 0.000065192 3 1 0.001835980 0.000764771 -0.001331099 4 6 -0.002256990 0.000846728 -0.004805091 5 6 -0.014230833 -0.000116564 0.002162319 6 1 0.000052078 -0.000038777 0.000336559 7 1 -0.000589837 0.000176665 0.000102415 8 1 -0.001083282 0.000312036 0.000471169 9 6 0.006859980 -0.003573836 0.003041700 10 1 -0.000701802 -0.000296551 0.000064075 11 1 -0.001704740 -0.000767556 -0.001301105 12 6 0.002325283 -0.000835070 -0.004907414 13 6 0.014190399 0.000083624 0.002253517 14 1 -0.000061101 0.000032131 0.000360166 15 1 0.000610379 -0.000177351 0.000087339 16 1 0.001085553 -0.000285596 0.000426903 ------------------------------------------------------------------- Cartesian Forces: Max 0.014230833 RMS 0.003616596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016156614 RMS 0.001915098 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -7.92D-04 DEPred=-5.91D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 1.5512D+00 7.5097D-01 Trust test= 1.34D+00 RLast= 2.50D-01 DXMaxT set to 9.22D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00991 0.01196 0.02277 0.02312 0.02991 Eigenvalues --- 0.03245 0.03556 0.04045 0.05046 0.05082 Eigenvalues --- 0.05312 0.06118 0.06546 0.07187 0.07666 Eigenvalues --- 0.07869 0.08269 0.09000 0.09411 0.10228 Eigenvalues --- 0.12030 0.14032 0.14605 0.15355 0.15584 Eigenvalues --- 0.20139 0.30356 0.32407 0.34335 0.34521 Eigenvalues --- 0.36541 0.36582 0.36744 0.36947 0.37005 Eigenvalues --- 0.37197 0.42262 0.46954 0.47551 0.56593 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.27786772D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.55930 -0.55930 Iteration 1 RMS(Cart)= 0.01314866 RMS(Int)= 0.00022876 Iteration 2 RMS(Cart)= 0.00014410 RMS(Int)= 0.00018063 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00018063 Iteration 1 RMS(Cart)= 0.00001355 RMS(Int)= 0.00002266 Iteration 2 RMS(Cart)= 0.00000799 RMS(Int)= 0.00002519 Iteration 3 RMS(Cart)= 0.00000493 RMS(Int)= 0.00002881 Iteration 4 RMS(Cart)= 0.00000304 RMS(Int)= 0.00003157 Iteration 5 RMS(Cart)= 0.00000187 RMS(Int)= 0.00003341 Iteration 6 RMS(Cart)= 0.00000115 RMS(Int)= 0.00003460 Iteration 7 RMS(Cart)= 0.00000071 RMS(Int)= 0.00003535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03074 0.00029 0.00049 -0.00028 0.00005 2.03079 R2 2.02396 0.00049 0.00358 0.00053 0.00423 2.02818 R3 2.59660 0.00187 0.00429 0.00284 0.00713 2.60373 R4 4.15737 -0.00501 0.00000 0.00000 0.00000 4.15738 R5 4.66656 -0.00108 0.04721 0.01143 0.05870 4.72526 R6 4.83487 0.00010 0.05891 0.02927 0.08842 4.92329 R7 4.66269 -0.00105 0.04866 0.01222 0.06092 4.72361 R8 4.82771 0.00017 0.06101 0.03104 0.09230 4.92001 R9 2.62703 -0.00333 -0.00030 -0.00725 -0.00755 2.61948 R10 2.03358 0.00002 -0.00029 0.00061 0.00032 2.03389 R11 2.03117 -0.00023 0.00068 -0.00127 -0.00058 2.03058 R12 2.02794 0.00000 -0.00060 0.00074 0.00013 2.02807 R13 4.15740 -0.01616 0.00000 0.00000 0.00000 4.15740 R14 2.03074 0.00026 0.00050 -0.00028 0.00006 2.03080 R15 2.02405 0.00049 0.00356 0.00051 0.00416 2.02821 R16 2.59656 0.00189 0.00423 0.00295 0.00717 2.60373 R17 2.62716 -0.00337 -0.00009 -0.00744 -0.00752 2.61964 R18 2.03361 0.00001 -0.00029 0.00056 0.00028 2.03388 R19 2.03112 -0.00022 0.00062 -0.00120 -0.00058 2.03054 R20 2.02802 -0.00003 -0.00056 0.00065 0.00009 2.02811 A1 2.00366 0.00016 -0.00469 0.00270 -0.00283 2.00083 A2 2.09008 0.00015 0.00013 -0.00043 -0.00059 2.08949 A3 1.72301 0.00042 0.00509 0.00179 0.00685 1.72986 A4 2.11085 -0.00045 -0.00689 -0.00334 -0.01052 2.10033 A5 2.02695 0.00213 0.02201 0.00849 0.03031 2.05726 A6 1.76382 -0.00176 -0.00128 -0.00533 -0.00672 1.75710 A7 1.61080 -0.00208 -0.00008 -0.01392 -0.01389 1.59692 A8 1.39269 -0.00200 -0.02425 -0.01257 -0.03662 1.35607 A9 2.13704 0.00008 0.00004 -0.00351 -0.00360 2.13344 A10 2.06165 -0.00026 0.00222 -0.00185 0.00038 2.06203 A11 2.04994 0.00023 -0.00465 0.00680 0.00218 2.05212 A12 2.08532 0.00017 -0.00081 0.00330 0.00246 2.08778 A13 2.09049 -0.00030 0.00289 -0.00043 0.00237 2.09286 A14 1.72931 0.00145 -0.00136 0.00259 0.00119 1.73050 A15 2.00195 0.00035 0.00180 0.00274 0.00439 2.00635 A16 1.74368 -0.00104 -0.00196 -0.00419 -0.00613 1.73755 A17 1.66907 -0.00097 -0.00461 -0.01048 -0.01507 1.65401 A18 1.72139 0.00044 0.00530 0.00230 0.00757 1.72896 A19 1.76407 -0.00179 -0.00127 -0.00553 -0.00692 1.75715 A20 2.02944 0.00212 0.02113 0.00800 0.02891 2.05835 A21 1.61083 -0.00211 -0.00006 -0.01409 -0.01403 1.59681 A22 2.00374 0.00017 -0.00499 0.00272 -0.00308 2.00066 A23 2.09011 0.00014 0.00036 -0.00053 -0.00044 2.08967 A24 2.11043 -0.00044 -0.00667 -0.00321 -0.01015 2.10028 A25 1.39075 -0.00199 -0.02343 -0.01219 -0.03543 1.35532 A26 2.13673 0.00010 -0.00013 -0.00332 -0.00358 2.13316 A27 2.06192 -0.00029 0.00232 -0.00195 0.00038 2.06230 A28 2.04977 0.00024 -0.00454 0.00679 0.00227 2.05204 A29 1.72898 0.00146 -0.00085 0.00257 0.00168 1.73066 A30 1.74396 -0.00106 -0.00193 -0.00439 -0.00631 1.73765 A31 1.66917 -0.00097 -0.00476 -0.01040 -0.01513 1.65403 A32 2.08548 0.00016 -0.00085 0.00328 0.00241 2.08790 A33 2.09006 -0.00028 0.00248 -0.00021 0.00219 2.09226 A34 2.00220 0.00034 0.00205 0.00260 0.00450 2.00670 D1 -1.41429 -0.00098 -0.02006 -0.00085 -0.02060 -1.43489 D2 2.14404 -0.00069 0.01117 0.00186 0.01278 2.15682 D3 0.21983 0.00078 -0.00168 0.01664 0.01527 0.23511 D4 3.07146 -0.00018 0.00779 0.01117 0.01884 3.09030 D5 0.21658 -0.00039 0.01851 0.00421 0.02266 0.23924 D6 -0.50714 -0.00050 -0.02602 0.00902 -0.01692 -0.52406 D7 2.92117 -0.00071 -0.01530 0.00205 -0.01310 2.90807 D8 1.20677 0.00041 0.00241 0.01267 0.01517 1.22194 D9 -1.64811 0.00020 0.01314 0.00570 0.01899 -1.62912 D10 1.63172 0.00042 -0.00161 0.00787 0.00599 1.63771 D11 -1.22316 0.00021 0.00912 0.00091 0.00981 -1.21335 D12 1.12334 -0.00022 -0.00297 -0.01781 -0.02023 1.10311 D13 -3.01720 -0.00047 -0.00122 -0.01931 -0.02034 -3.03755 D14 -3.01677 -0.00046 -0.00154 -0.01932 -0.02069 -3.03746 D15 -0.87413 -0.00071 0.00020 -0.02082 -0.02080 -0.89493 D16 -3.13636 -0.00006 0.00083 0.00416 0.00500 -3.13135 D17 0.50739 -0.00065 -0.00814 -0.00904 -0.01721 0.49018 D18 -1.27083 -0.00031 -0.00267 0.00192 -0.00074 -1.27157 D19 -0.27966 0.00008 -0.00884 0.00975 0.00093 -0.27873 D20 -2.91910 -0.00051 -0.01780 -0.00345 -0.02128 -2.94038 D21 1.58586 -0.00017 -0.01233 0.00751 -0.00481 1.58105 D22 1.01519 -0.00042 0.00195 -0.01011 -0.00818 1.00702 D23 -3.13393 -0.00011 0.00020 -0.00716 -0.00699 -3.14092 D24 -1.10328 -0.00020 0.00075 -0.00787 -0.00710 -1.11038 D25 -3.13408 -0.00010 0.00007 -0.00707 -0.00703 -3.14112 D26 -1.00002 0.00021 -0.00167 -0.00412 -0.00585 -1.00587 D27 1.03063 0.00012 -0.00112 -0.00484 -0.00596 1.02467 D28 -1.10377 -0.00017 0.00040 -0.00762 -0.00720 -1.11097 D29 1.03030 0.00013 -0.00134 -0.00467 -0.00602 1.02428 D30 3.06095 0.00004 -0.00079 -0.00538 -0.00613 3.05482 D31 0.21920 0.00079 -0.00159 0.01684 0.01555 0.23475 D32 -1.41390 -0.00099 -0.01988 -0.00109 -0.02066 -1.43456 D33 2.14519 -0.00071 0.01073 0.00149 0.01199 2.15717 D34 1.20729 0.00041 0.00186 0.01268 0.01464 1.22194 D35 -1.64674 0.00018 0.01238 0.00544 0.01797 -1.62877 D36 1.63260 0.00042 -0.00229 0.00781 0.00524 1.63784 D37 -1.22144 0.00019 0.00823 0.00056 0.00857 -1.21287 D38 3.07020 -0.00017 0.00758 0.01164 0.01911 3.08931 D39 0.21616 -0.00040 0.01810 0.00440 0.02243 0.23859 D40 -0.50920 -0.00047 -0.02570 0.00965 -0.01597 -0.52518 D41 2.91995 -0.00070 -0.01519 0.00240 -0.01265 2.90730 D42 -1.27106 -0.00032 -0.00239 0.00181 -0.00057 -1.27163 D43 -3.13676 -0.00005 0.00076 0.00432 0.00510 -3.13167 D44 0.50695 -0.00065 -0.00784 -0.00900 -0.01687 0.49008 D45 1.58486 -0.00018 -0.01184 0.00767 -0.00416 1.58070 D46 -0.28084 0.00010 -0.00869 0.01017 0.00151 -0.27934 D47 -2.92031 -0.00051 -0.01729 -0.00314 -0.02046 -2.94077 Item Value Threshold Converged? Maximum Force 0.003297 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 0.050143 0.001800 NO RMS Displacement 0.013182 0.001200 NO Predicted change in Energy=-2.843201D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863825 0.231476 -0.013048 2 1 0 0.903842 -0.349185 0.890332 3 1 0 1.163675 1.255810 0.099802 4 6 0 0.977312 -0.396438 -1.234224 5 6 0 0.873289 0.292645 -2.432478 6 1 0 0.878802 -1.467758 -1.265351 7 1 0 0.959156 -0.240972 -3.361193 8 1 0 1.146458 1.329463 -2.479057 9 6 0 -1.278210 0.733107 -0.010262 10 1 0 -1.315152 1.312679 0.893959 11 1 0 -1.578743 -0.291072 0.102328 12 6 0 -1.394604 1.362422 -1.230447 13 6 0 -1.293345 0.674344 -2.429611 14 1 0 -1.295908 2.433739 -1.260916 15 1 0 -1.381657 1.208607 -3.357702 16 1 0 -1.566668 -0.362471 -2.475806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074646 0.000000 3 H 1.073268 1.807888 0.000000 4 C 1.377835 2.126351 2.131732 0.000000 5 C 2.420222 3.384367 2.724785 1.386170 0.000000 6 H 2.110897 2.428745 3.059840 1.076290 2.112163 7 H 3.382658 4.253262 3.776331 2.132721 1.074539 8 H 2.714159 3.772201 2.579968 2.134702 1.073211 9 C 2.199990 2.596878 2.499627 2.803807 3.269569 10 H 2.596074 2.772316 2.603555 3.564496 4.110343 11 H 2.500501 2.605293 3.148603 2.886328 3.574692 12 C 2.803855 3.565130 2.885432 2.952894 2.780762 13 C 3.269449 4.110628 3.573931 2.780541 2.200002 14 H 3.327398 4.148666 3.047723 3.630171 3.265311 15 H 4.145321 5.069123 4.293632 3.556692 2.603806 16 H 3.510734 4.175462 4.087465 2.830992 2.526746 6 7 8 9 10 6 H 0.000000 7 H 2.429818 0.000000 8 H 3.060909 1.810942 0.000000 9 C 3.327425 4.145283 3.511353 0.000000 10 H 4.148119 5.068789 4.175768 1.074656 0.000000 11 H 3.048716 4.294115 4.088569 1.073284 1.807810 12 C 3.630360 3.556843 2.831449 1.377837 2.126473 13 C 3.265322 2.603730 2.526710 2.420109 3.384385 14 H 4.466661 4.080509 2.944222 2.111065 2.429121 15 H 4.080507 2.753306 2.679176 3.382625 4.253454 16 H 2.944009 2.679265 3.197453 2.713375 3.771565 11 12 13 14 15 11 H 0.000000 12 C 2.131722 0.000000 13 C 2.724738 1.386253 0.000000 14 H 3.059905 1.076285 2.112185 0.000000 15 H 3.776200 2.132848 1.074518 2.429982 0.000000 16 H 2.579151 2.134427 1.073231 3.060729 1.811148 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 -1.076973 -1.212787 -0.222655 2 1 0 -1.356036 -2.116565 0.287415 3 1 0 -0.918257 -1.325438 -1.278128 4 6 0 -1.445733 0.007860 0.299329 5 6 0 -1.063456 1.206664 -0.282221 6 1 0 -1.806765 0.038485 1.312797 7 1 0 -1.367077 2.134944 0.165823 8 1 0 -0.875520 1.253486 -1.337811 9 6 0 1.077473 -1.212341 0.222675 10 1 0 1.355984 -2.116166 -0.287635 11 1 0 0.919777 -1.325129 1.278303 12 6 0 1.445816 0.008376 -0.299444 13 6 0 1.062893 1.206990 0.282269 14 1 0 1.806586 0.039346 -1.312990 15 1 0 1.366233 2.135519 -0.165401 16 1 0 0.874960 1.252943 1.337918 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5527477 3.6544523 2.3222304 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 227.4937863318 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\chair\frozen\KK_frozen1_allyll2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000021 -0.001156 -0.000502 Ang= -0.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.614889266 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0022 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 -0.008297611 0.003896452 0.002523299 2 1 0.000025473 0.000149638 0.000017605 3 1 -0.000232743 -0.000120454 -0.001092638 4 6 -0.002354095 0.000754962 -0.003773878 5 6 -0.012184493 0.000243761 0.001820389 6 1 0.000387501 0.000080216 0.000354654 7 1 -0.000464664 0.000313182 -0.000127080 8 1 -0.000265664 -0.000133342 0.000299730 9 6 0.008286577 -0.003883374 0.002562876 10 1 -0.000074898 -0.000132618 -0.000002511 11 1 0.000288350 0.000109857 -0.001103742 12 6 0.002400091 -0.000773480 -0.003864262 13 6 0.012122694 -0.000248758 0.001909958 14 1 -0.000379312 -0.000078038 0.000380704 15 1 0.000467465 -0.000322141 -0.000140981 16 1 0.000275328 0.000144137 0.000235879 ------------------------------------------------------------------- Cartesian Forces: Max 0.012184493 RMS 0.003319978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013417337 RMS 0.001642918 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -3.91D-04 DEPred=-2.84D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 1.5512D+00 5.9091D-01 Trust test= 1.37D+00 RLast= 1.97D-01 DXMaxT set to 9.22D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00756 0.01310 0.02278 0.02310 0.03185 Eigenvalues --- 0.03260 0.03593 0.03892 0.04821 0.05078 Eigenvalues --- 0.05357 0.06152 0.06524 0.07238 0.07697 Eigenvalues --- 0.07922 0.08273 0.08992 0.09355 0.09955 Eigenvalues --- 0.12117 0.13942 0.14453 0.15346 0.15710 Eigenvalues --- 0.20197 0.30155 0.32253 0.34204 0.34478 Eigenvalues --- 0.36541 0.36585 0.36744 0.36947 0.37003 Eigenvalues --- 0.37190 0.42276 0.45424 0.47551 0.55633 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-7.34260569D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.42467 -2.13786 0.71318 Iteration 1 RMS(Cart)= 0.02078905 RMS(Int)= 0.00043260 Iteration 2 RMS(Cart)= 0.00036459 RMS(Int)= 0.00027761 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00027761 Iteration 1 RMS(Cart)= 0.00003403 RMS(Int)= 0.00003519 Iteration 2 RMS(Cart)= 0.00001259 RMS(Int)= 0.00003905 Iteration 3 RMS(Cart)= 0.00000754 RMS(Int)= 0.00004452 Iteration 4 RMS(Cart)= 0.00000463 RMS(Int)= 0.00004867 Iteration 5 RMS(Cart)= 0.00000285 RMS(Int)= 0.00005146 Iteration 6 RMS(Cart)= 0.00000175 RMS(Int)= 0.00005324 Iteration 7 RMS(Cart)= 0.00000108 RMS(Int)= 0.00005436 Iteration 8 RMS(Cart)= 0.00000066 RMS(Int)= 0.00005506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.00042 -0.00055 0.00046 0.00020 2.03099 R2 2.02818 -0.00013 0.00146 -0.00122 0.00022 2.02841 R3 2.60373 0.00156 0.00468 0.00383 0.00846 2.61219 R4 4.15738 -0.00534 0.00001 0.00000 0.00000 4.15738 R5 4.72526 -0.00193 0.02343 0.00168 0.02529 4.75055 R6 4.92329 -0.00064 0.05085 0.01111 0.06195 4.98524 R7 4.72361 -0.00191 0.02475 0.00195 0.02690 4.75051 R8 4.92001 -0.00062 0.05370 0.01154 0.06522 4.98522 R9 2.61948 -0.00260 -0.01037 0.00109 -0.00923 2.61025 R10 2.03389 -0.00013 0.00082 -0.00131 -0.00049 2.03340 R11 2.03058 -0.00008 -0.00170 0.00129 -0.00041 2.03018 R12 2.02807 -0.00021 0.00096 -0.00195 -0.00099 2.02709 R13 4.15740 -0.01342 0.00000 0.00000 0.00000 4.15740 R14 2.03080 0.00041 -0.00055 0.00045 0.00020 2.03100 R15 2.02821 -0.00013 0.00139 -0.00120 0.00018 2.02840 R16 2.60373 0.00156 0.00482 0.00366 0.00844 2.61217 R17 2.61964 -0.00264 -0.01059 0.00119 -0.00936 2.61028 R18 2.03388 -0.00012 0.00076 -0.00124 -0.00048 2.03340 R19 2.03054 -0.00008 -0.00162 0.00123 -0.00039 2.03015 R20 2.02811 -0.00022 0.00084 -0.00184 -0.00100 2.02711 A1 2.00083 0.00012 0.00195 0.00028 0.00296 2.00379 A2 2.08949 0.00008 -0.00100 0.00330 0.00285 2.09234 A3 1.72986 0.00038 0.00326 -0.00023 0.00285 1.73271 A4 2.10033 -0.00042 -0.00620 -0.00244 -0.00814 2.09219 A5 2.05726 0.00190 0.01512 0.00244 0.01685 2.07411 A6 1.75710 -0.00148 -0.00794 -0.00369 -0.01202 1.74509 A7 1.59692 -0.00175 -0.01969 -0.00793 -0.02781 1.56911 A8 1.35607 -0.00170 -0.02124 -0.00517 -0.02674 1.32933 A9 2.13344 0.00019 -0.00518 0.00322 -0.00217 2.13126 A10 2.06203 -0.00039 -0.00229 0.00026 -0.00186 2.06017 A11 2.05212 0.00027 0.00903 -0.00246 0.00665 2.05877 A12 2.08778 0.00037 0.00454 0.00314 0.00772 2.09550 A13 2.09286 -0.00045 -0.00031 -0.00162 -0.00191 2.09095 A14 1.73050 0.00102 0.00344 0.00170 0.00487 1.73538 A15 2.00635 0.00012 0.00396 -0.00236 0.00143 2.00778 A16 1.73755 -0.00082 -0.00623 -0.00113 -0.00727 1.73028 A17 1.65401 -0.00035 -0.01559 0.00103 -0.01451 1.63949 A18 1.72896 0.00040 0.00403 -0.00012 0.00373 1.73269 A19 1.75715 -0.00148 -0.00824 -0.00358 -0.01221 1.74494 A20 2.05835 0.00189 0.01425 0.00225 0.01579 2.07415 A21 1.59681 -0.00175 -0.01990 -0.00777 -0.02787 1.56894 A22 2.00066 0.00014 0.00197 0.00038 0.00305 2.00370 A23 2.08967 0.00006 -0.00109 0.00325 0.00271 2.09238 A24 2.10028 -0.00042 -0.00595 -0.00252 -0.00799 2.09229 A25 1.35532 -0.00170 -0.02060 -0.00506 -0.02599 1.32934 A26 2.13316 0.00023 -0.00494 0.00322 -0.00193 2.13123 A27 2.06230 -0.00043 -0.00241 0.00012 -0.00213 2.06018 A28 2.05204 0.00028 0.00902 -0.00233 0.00678 2.05882 A29 1.73066 0.00100 0.00348 0.00168 0.00490 1.73555 A30 1.73765 -0.00082 -0.00652 -0.00106 -0.00749 1.73016 A31 1.65403 -0.00035 -0.01550 0.00094 -0.01450 1.63953 A32 2.08790 0.00036 0.00452 0.00306 0.00761 2.09551 A33 2.09226 -0.00041 -0.00003 -0.00145 -0.00147 2.09078 A34 2.00670 0.00009 0.00380 -0.00244 0.00119 2.00789 D1 -1.43489 -0.00085 -0.00377 0.00300 -0.00160 -1.43649 D2 2.15682 -0.00040 0.00398 -0.00050 0.00275 2.15958 D3 0.23511 0.00083 0.02391 0.01047 0.03421 0.26932 D4 3.09030 0.00011 0.01691 0.00478 0.02126 3.11156 D5 0.23924 -0.00024 0.00867 0.00114 0.00955 0.24879 D6 -0.52406 -0.00037 0.00908 0.00758 0.01651 -0.50755 D7 2.90807 -0.00072 0.00084 0.00394 0.00480 2.91286 D8 1.22194 0.00058 0.01854 0.00625 0.02464 1.24658 D9 -1.62912 0.00023 0.01030 0.00260 0.01293 -1.61619 D10 1.63771 0.00053 0.01059 0.00383 0.01423 1.65194 D11 -1.21335 0.00018 0.00235 0.00019 0.00252 -1.21083 D12 1.10311 -0.00012 -0.02504 -0.01357 -0.03924 1.06387 D13 -3.03755 -0.00038 -0.02742 -0.01127 -0.03894 -3.07649 D14 -3.03746 -0.00037 -0.02750 -0.01129 -0.03902 -3.07649 D15 -0.89493 -0.00063 -0.02989 -0.00899 -0.03872 -0.93366 D16 -3.13135 -0.00008 0.00607 0.00281 0.00904 -3.12231 D17 0.49018 -0.00020 -0.01414 0.00543 -0.00864 0.48153 D18 -1.27157 -0.00029 0.00235 0.00360 0.00608 -1.26549 D19 -0.27873 0.00016 0.01260 0.00686 0.01941 -0.25932 D20 -2.94038 0.00004 -0.00762 0.00948 0.00172 -2.93866 D21 1.58105 -0.00005 0.00888 0.00765 0.01645 1.59750 D22 1.00702 -0.00060 -0.01413 -0.01384 -0.02796 0.97906 D23 -3.14092 -0.00016 -0.01022 -0.01041 -0.02069 3.12158 D24 -1.11038 -0.00029 -0.01108 -0.01290 -0.02392 -1.13430 D25 -3.14112 -0.00015 -0.01011 -0.01035 -0.02052 3.12155 D26 -1.00587 0.00029 -0.00621 -0.00692 -0.01325 -1.01911 D27 1.02467 0.00016 -0.00707 -0.00941 -0.01648 1.00820 D28 -1.11097 -0.00025 -0.01077 -0.01274 -0.02346 -1.13443 D29 1.02428 0.00019 -0.00687 -0.00932 -0.01619 1.00809 D30 3.05482 0.00006 -0.00773 -0.01180 -0.01942 3.03540 D31 0.23475 0.00084 0.02418 0.01054 0.03454 0.26929 D32 -1.43456 -0.00086 -0.00408 0.00299 -0.00193 -1.43649 D33 2.15717 -0.00040 0.00340 -0.00043 0.00224 2.15942 D34 1.22194 0.00059 0.01849 0.00623 0.02456 1.24650 D35 -1.62877 0.00023 0.00981 0.00259 0.01241 -1.61636 D36 1.63784 0.00053 0.01039 0.00380 0.01401 1.65185 D37 -1.21287 0.00018 0.00171 0.00016 0.00186 -1.21101 D38 3.08931 0.00013 0.01756 0.00495 0.02207 3.11138 D39 0.23859 -0.00023 0.00888 0.00130 0.00992 0.24852 D40 -0.52518 -0.00035 0.01001 0.00771 0.01758 -0.50760 D41 2.90730 -0.00071 0.00134 0.00406 0.00543 2.91272 D42 -1.27163 -0.00029 0.00223 0.00369 0.00605 -1.26558 D43 -3.13167 -0.00007 0.00629 0.00286 0.00930 -3.12237 D44 0.49008 -0.00020 -0.01404 0.00544 -0.00853 0.48155 D45 1.58070 -0.00005 0.00917 0.00769 0.01679 1.59749 D46 -0.27934 0.00017 0.01322 0.00686 0.02003 -0.25930 D47 -2.94077 0.00004 -0.00710 0.00945 0.00221 -2.93856 Item Value Threshold Converged? Maximum Force 0.002532 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.069659 0.001800 NO RMS Displacement 0.020958 0.001200 NO Predicted change in Energy=-9.712975D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.868104 0.250530 -0.014027 2 1 0 0.925252 -0.312322 0.899771 3 1 0 1.165906 1.278292 0.070688 4 6 0 0.971762 -0.398337 -1.230175 5 6 0 0.869882 0.274280 -2.432321 6 1 0 0.873893 -1.469845 -1.241746 7 1 0 0.937808 -0.265700 -3.358591 8 1 0 1.145310 1.309453 -2.489058 9 6 0 -1.282476 0.714163 -0.011077 10 1 0 -1.337285 1.276145 0.903408 11 1 0 -1.580086 -0.313660 0.073500 12 6 0 -1.389018 1.364165 -1.226356 13 6 0 -1.289976 0.692626 -2.429359 14 1 0 -1.291263 2.435690 -1.237148 15 1 0 -1.360148 1.233419 -3.354974 16 1 0 -1.565593 -0.342503 -2.486210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074754 0.000000 3 H 1.073386 1.809792 0.000000 4 C 1.382313 2.132189 2.130967 0.000000 5 C 2.418411 3.383785 2.713065 1.381285 0.000000 6 H 2.113532 2.434869 3.059413 1.076030 2.111743 7 H 3.384887 4.258636 3.767743 2.132815 1.074322 8 H 2.706277 3.763342 2.560018 2.128720 1.072689 9 C 2.199990 2.599496 2.513861 2.793823 3.269337 10 H 2.599484 2.764474 2.638066 3.561989 4.123397 11 H 2.513883 2.638077 3.174082 2.866822 3.553471 12 C 2.793657 3.561863 2.866589 2.946134 2.782952 13 C 3.269034 4.123138 3.553110 2.782751 2.200002 14 H 3.306632 4.126855 3.014578 3.626712 3.281871 15 H 4.134381 5.071019 4.256539 3.551789 2.596973 16 H 3.519412 4.203581 4.077473 2.831768 2.512939 6 7 8 9 10 6 H 0.000000 7 H 2.436203 0.000000 8 H 3.058423 1.811146 0.000000 9 C 3.306715 4.134688 3.519788 0.000000 10 H 4.126918 5.071289 4.203952 1.074760 0.000000 11 H 3.014739 4.256917 4.077865 1.073381 1.809746 12 C 3.626653 3.552041 2.832000 1.382301 2.132210 13 C 3.281621 2.597091 2.512898 2.418390 3.383795 14 H 4.465549 4.094726 2.961854 2.113523 2.434880 15 H 4.094425 2.743715 2.651964 3.384865 4.258658 16 H 2.961534 2.652162 3.174580 2.706101 3.763198 11 12 13 14 15 11 H 0.000000 12 C 2.131016 0.000000 13 C 2.713131 1.381300 0.000000 14 H 3.059435 1.076029 2.111786 0.000000 15 H 3.767793 2.132825 1.074311 2.436266 0.000000 16 H 2.559914 2.128644 1.072702 3.058393 1.811212 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 -1.072392 -1.211460 -0.241782 2 1 0 -1.359203 -2.125755 0.244942 3 1 0 -0.910316 -1.295952 -1.299492 4 6 0 -1.441506 0.004047 0.303274 5 6 0 -1.068492 1.206843 -0.264255 6 1 0 -1.803242 0.015022 1.316619 7 1 0 -1.358869 2.132612 0.197051 8 1 0 -0.883262 1.263847 -1.319292 9 6 0 1.073801 -1.210405 0.241762 10 1 0 1.361505 -2.124395 -0.245022 11 1 0 0.911838 -1.295205 1.299460 12 6 0 1.441511 0.005517 -0.303288 13 6 0 1.067077 1.207871 0.264280 14 1 0 1.803316 0.016904 -1.316603 15 1 0 1.356408 2.133989 -0.196954 16 1 0 0.881827 1.264456 1.319348 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5555789 3.6619987 2.3269204 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 227.6213311137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\chair\frozen\KK_frozen1_allyll2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 -0.000337 -0.000173 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.615144394 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0022 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 -0.010823798 0.002713155 0.000114803 2 1 -0.000070374 0.000117348 -0.000267397 3 1 -0.000437745 -0.000143246 -0.000406392 4 6 -0.000698917 0.000107262 -0.000058455 5 6 -0.010738748 0.001824553 0.000562757 6 1 0.000127749 -0.000038525 0.000077818 7 1 -0.000075675 0.000004871 0.000075423 8 1 0.000199618 0.000099971 -0.000049655 9 6 0.010845058 -0.002715731 0.000101162 10 1 0.000066331 -0.000112737 -0.000275156 11 1 0.000437120 0.000138738 -0.000419311 12 6 0.000694217 -0.000107778 -0.000083538 13 6 0.010719871 -0.001827266 0.000551139 14 1 -0.000120251 0.000037714 0.000076331 15 1 0.000067869 -0.000006976 0.000067652 16 1 -0.000192324 -0.000091354 -0.000067181 ------------------------------------------------------------------- Cartesian Forces: Max 0.010845058 RMS 0.003192352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010804929 RMS 0.001358783 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.55D-04 DEPred=-9.71D-05 R= 2.63D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.5512D+00 5.3890D-01 Trust test= 2.63D+00 RLast= 1.80D-01 DXMaxT set to 9.22D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00637 0.01478 0.02275 0.02295 0.02562 Eigenvalues --- 0.03271 0.03615 0.03782 0.04908 0.05060 Eigenvalues --- 0.05372 0.06248 0.06507 0.07176 0.07408 Eigenvalues --- 0.07982 0.08299 0.08999 0.09368 0.09444 Eigenvalues --- 0.12151 0.14055 0.14412 0.15393 0.15420 Eigenvalues --- 0.20272 0.30054 0.32473 0.34088 0.34364 Eigenvalues --- 0.36541 0.36582 0.36744 0.36947 0.37001 Eigenvalues --- 0.37189 0.42287 0.44742 0.47551 0.53414 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.48580813D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22118 -0.01375 -0.44559 0.23816 Iteration 1 RMS(Cart)= 0.01008358 RMS(Int)= 0.00016048 Iteration 2 RMS(Cart)= 0.00006881 RMS(Int)= 0.00014063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014063 Iteration 1 RMS(Cart)= 0.00001899 RMS(Int)= 0.00002091 Iteration 2 RMS(Cart)= 0.00000748 RMS(Int)= 0.00002322 Iteration 3 RMS(Cart)= 0.00000450 RMS(Int)= 0.00002649 Iteration 4 RMS(Cart)= 0.00000277 RMS(Int)= 0.00002897 Iteration 5 RMS(Cart)= 0.00000170 RMS(Int)= 0.00003063 Iteration 6 RMS(Cart)= 0.00000105 RMS(Int)= 0.00003170 Iteration 7 RMS(Cart)= 0.00000064 RMS(Int)= 0.00003237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03099 0.00027 -0.00015 -0.00068 -0.00068 2.03031 R2 2.02841 0.00025 -0.00060 -0.00015 -0.00076 2.02764 R3 2.61219 -0.00038 0.00152 -0.00130 0.00020 2.61239 R4 4.15738 -0.00553 0.00000 0.00000 0.00000 4.15738 R5 4.75055 -0.00222 -0.00233 0.00077 -0.00150 4.74905 R6 4.98524 -0.00111 0.00696 0.00531 0.01231 4.99756 R7 4.75051 -0.00222 -0.00213 0.00085 -0.00121 4.74930 R8 4.98522 -0.00111 0.00759 0.00528 0.01291 4.99813 R9 2.61025 -0.00071 -0.00348 0.00110 -0.00235 2.60790 R10 2.03340 0.00003 0.00008 -0.00012 -0.00004 2.03336 R11 2.03018 -0.00007 -0.00050 0.00024 -0.00026 2.02991 R12 2.02709 0.00015 0.00007 0.00030 0.00037 2.02746 R13 4.15740 -0.01080 0.00000 0.00000 0.00000 4.15740 R14 2.03100 0.00027 -0.00016 -0.00069 -0.00069 2.03031 R15 2.02840 0.00026 -0.00061 -0.00014 -0.00076 2.02764 R16 2.61217 -0.00036 0.00155 -0.00130 0.00023 2.61240 R17 2.61028 -0.00073 -0.00359 0.00116 -0.00240 2.60788 R18 2.03340 0.00003 0.00007 -0.00011 -0.00004 2.03336 R19 2.03015 -0.00007 -0.00047 0.00023 -0.00024 2.02991 R20 2.02711 0.00014 0.00003 0.00030 0.00034 2.02745 A1 2.00379 0.00000 0.00207 0.00048 0.00292 2.00671 A2 2.09234 -0.00018 0.00045 0.00043 0.00113 2.09346 A3 1.73271 0.00045 -0.00012 0.00002 -0.00020 1.73251 A4 2.09219 -0.00030 -0.00105 -0.00078 -0.00163 2.09056 A5 2.07411 0.00179 0.00064 0.00098 0.00123 2.07534 A6 1.74509 -0.00082 -0.00351 -0.00079 -0.00448 1.74060 A7 1.56911 -0.00113 -0.00900 -0.00329 -0.01244 1.55667 A8 1.32933 -0.00158 -0.00318 -0.00264 -0.00605 1.32329 A9 2.13126 -0.00006 -0.00124 -0.00087 -0.00222 2.12905 A10 2.06017 0.00002 -0.00128 0.00124 0.00001 2.06018 A11 2.05877 0.00008 0.00390 -0.00054 0.00339 2.06216 A12 2.09550 0.00008 0.00256 -0.00152 0.00107 2.09657 A13 2.09095 -0.00020 -0.00116 0.00070 -0.00043 2.09052 A14 1.73538 0.00048 0.00191 0.00108 0.00285 1.73823 A15 2.00778 0.00003 0.00046 -0.00050 -0.00008 2.00770 A16 1.73028 -0.00044 -0.00205 0.00047 -0.00153 1.72876 A17 1.63949 0.00015 -0.00437 0.00149 -0.00285 1.63664 A18 1.73269 0.00045 0.00014 -0.00005 -0.00001 1.73268 A19 1.74494 -0.00081 -0.00359 -0.00066 -0.00444 1.74049 A20 2.07415 0.00178 0.00049 0.00092 0.00103 2.07517 A21 1.56894 -0.00112 -0.00905 -0.00316 -0.01236 1.55658 A22 2.00370 0.00000 0.00216 0.00048 0.00300 2.00671 A23 2.09238 -0.00018 0.00035 0.00047 0.00106 2.09344 A24 2.09229 -0.00031 -0.00103 -0.00083 -0.00167 2.09062 A25 1.32934 -0.00158 -0.00312 -0.00259 -0.00593 1.32340 A26 2.13123 -0.00005 -0.00111 -0.00091 -0.00213 2.12910 A27 2.06018 0.00001 -0.00138 0.00128 -0.00005 2.06013 A28 2.05882 0.00007 0.00391 -0.00056 0.00336 2.06218 A29 1.73555 0.00046 0.00179 0.00106 0.00271 1.73827 A30 1.73016 -0.00043 -0.00214 0.00060 -0.00150 1.72866 A31 1.63953 0.00015 -0.00432 0.00143 -0.00286 1.63667 A32 2.09551 0.00008 0.00255 -0.00152 0.00104 2.09655 A33 2.09078 -0.00019 -0.00093 0.00068 -0.00022 2.09057 A34 2.00789 0.00002 0.00032 -0.00050 -0.00021 2.00768 D1 -1.43649 -0.00089 0.00392 0.00115 0.00471 -1.43178 D2 2.15958 0.00023 -0.00149 0.00073 -0.00113 2.15845 D3 0.26932 0.00062 0.01145 0.00513 0.01635 0.28567 D4 3.11156 0.00028 0.00529 0.00175 0.00680 3.11836 D5 0.24879 0.00013 -0.00107 0.00253 0.00131 0.25010 D6 -0.50755 -0.00086 0.01122 0.00218 0.01334 -0.49421 D7 2.91286 -0.00101 0.00486 0.00295 0.00786 2.92072 D8 1.24658 0.00033 0.00757 0.00209 0.00956 1.25615 D9 -1.61619 0.00018 0.00120 0.00286 0.00408 -1.61211 D10 1.65194 0.00042 0.00507 0.00079 0.00573 1.65768 D11 -1.21083 0.00026 -0.00129 0.00157 0.00025 -1.21058 D12 1.06387 -0.00002 -0.01161 -0.00640 -0.01833 1.04554 D13 -3.07649 -0.00032 -0.01231 -0.00611 -0.01856 -3.09505 D14 -3.07649 -0.00032 -0.01226 -0.00617 -0.01856 -3.09505 D15 -0.93366 -0.00062 -0.01296 -0.00589 -0.01880 -0.95245 D16 -3.12231 -0.00023 0.00269 0.00103 0.00378 -3.11853 D17 0.48153 -0.00001 -0.00202 0.00441 0.00242 0.48396 D18 -1.26549 -0.00043 0.00233 0.00179 0.00417 -1.26132 D19 -0.25932 -0.00008 0.00825 0.00053 0.00875 -0.25057 D20 -2.93866 0.00014 0.00355 0.00390 0.00740 -2.93127 D21 1.59750 -0.00028 0.00789 0.00129 0.00914 1.60665 D22 0.97906 -0.00023 -0.00871 -0.00412 -0.01282 0.96624 D23 3.12158 -0.00014 -0.00611 -0.00524 -0.01136 3.11022 D24 -1.13430 -0.00015 -0.00708 -0.00535 -0.01241 -1.14671 D25 3.12155 -0.00014 -0.00603 -0.00526 -0.01130 3.11025 D26 -1.01911 -0.00004 -0.00343 -0.00638 -0.00984 -1.02896 D27 1.00820 -0.00006 -0.00440 -0.00649 -0.01089 0.99730 D28 -1.13443 -0.00015 -0.00685 -0.00539 -0.01222 -1.14665 D29 1.00809 -0.00005 -0.00426 -0.00650 -0.01076 0.99733 D30 3.03540 -0.00007 -0.00523 -0.00661 -0.01181 3.02359 D31 0.26929 0.00062 0.01154 0.00512 0.01643 0.28572 D32 -1.43649 -0.00089 0.00375 0.00124 0.00463 -1.43186 D33 2.15942 0.00024 -0.00159 0.00083 -0.00113 2.15829 D34 1.24650 0.00034 0.00768 0.00204 0.00962 1.25612 D35 -1.61636 0.00018 0.00120 0.00290 0.00411 -1.61225 D36 1.65185 0.00042 0.00516 0.00075 0.00578 1.65763 D37 -1.21101 0.00027 -0.00132 0.00160 0.00027 -1.21074 D38 3.11138 0.00029 0.00562 0.00172 0.00709 3.11847 D39 0.24852 0.00013 -0.00086 0.00258 0.00158 0.25010 D40 -0.50760 -0.00085 0.01152 0.00212 0.01358 -0.49402 D41 2.91272 -0.00101 0.00504 0.00298 0.00808 2.92080 D42 -1.26558 -0.00042 0.00224 0.00192 0.00421 -1.26137 D43 -3.12237 -0.00023 0.00279 0.00103 0.00388 -3.11849 D44 0.48155 -0.00001 -0.00205 0.00444 0.00242 0.48398 D45 1.59749 -0.00027 0.00789 0.00134 0.00920 1.60669 D46 -0.25930 -0.00008 0.00844 0.00045 0.00887 -0.25043 D47 -2.93856 0.00014 0.00361 0.00386 0.00742 -2.93115 Item Value Threshold Converged? Maximum Force 0.000592 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.031864 0.001800 NO RMS Displacement 0.010098 0.001200 NO Predicted change in Energy=-2.502620D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869831 0.258502 -0.015706 2 1 0 0.932634 -0.295461 0.902718 3 1 0 1.159594 1.289119 0.056116 4 6 0 0.969905 -0.400054 -1.227057 5 6 0 0.868120 0.265652 -2.431625 6 1 0 0.873939 -1.471771 -1.229590 7 1 0 0.929236 -0.279028 -3.355453 8 1 0 1.148837 1.299245 -2.494588 9 6 0 -1.284122 0.706202 -0.012760 10 1 0 -1.344762 1.259367 0.906291 11 1 0 -1.573554 -0.324516 0.058889 12 6 0 -1.387135 1.365824 -1.223287 13 6 0 -1.288326 0.701242 -2.428711 14 1 0 -1.291240 2.437549 -1.225040 15 1 0 -1.351656 1.246802 -3.351871 16 1 0 -1.569231 -0.332276 -2.491999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074393 0.000000 3 H 1.072984 1.810839 0.000000 4 C 1.382419 2.132667 2.129747 0.000000 5 C 2.415930 3.381842 2.705790 1.380040 0.000000 6 H 2.113616 2.435957 3.058946 1.076007 2.112714 7 H 3.383249 4.258204 3.761776 2.132222 1.074183 8 H 2.702933 3.759191 2.550747 2.127503 1.072884 9 C 2.199990 2.599122 2.513222 2.789078 3.267589 10 H 2.599276 2.757542 2.644897 3.558446 4.126258 11 H 2.513087 2.644593 3.173944 2.851060 3.537334 12 C 2.788963 3.558243 2.851068 2.945162 2.785074 13 C 3.267453 4.126075 3.537269 2.785037 2.200002 14 H 3.298631 4.116104 2.994468 3.628329 3.291780 15 H 4.128164 5.069328 4.233503 3.551988 2.595557 16 H 3.525631 4.217202 4.070418 2.837585 2.510348 6 7 8 9 10 6 H 0.000000 7 H 2.438234 0.000000 8 H 3.058482 1.811148 0.000000 9 C 3.298707 4.128344 3.525686 0.000000 10 H 4.116277 5.069535 4.217298 1.074395 0.000000 11 H 2.994427 4.233646 4.070412 1.072979 1.810835 12 C 3.628283 3.552076 2.837569 1.382421 2.132658 13 C 3.291696 2.595643 2.510321 2.415959 3.381852 14 H 4.468870 4.104749 2.976821 2.113584 2.435888 15 H 4.104630 2.744201 2.643889 3.383263 4.258186 16 H 2.976778 2.643998 3.170136 2.703026 3.759268 11 12 13 14 15 11 H 0.000000 12 C 2.129783 0.000000 13 C 2.705861 1.380028 0.000000 14 H 3.058950 1.076008 2.112721 0.000000 15 H 3.761856 2.132204 1.074184 2.438224 0.000000 16 H 2.550904 2.127518 1.072881 3.058495 1.811134 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 -1.070737 -1.209018 -0.250680 2 1 0 -1.359629 -2.127846 0.225364 3 1 0 -0.899260 -1.280680 -1.307446 4 6 0 -1.440810 0.001813 0.304311 5 6 0 -1.069936 1.206904 -0.256686 6 1 0 -1.805254 0.003879 1.316717 7 1 0 -1.356257 2.130334 0.211467 8 1 0 -0.889211 1.270043 -1.312352 9 6 0 1.071367 -1.208578 0.250666 10 1 0 1.360824 -2.127227 -0.225383 11 1 0 0.899771 -1.280389 1.307398 12 6 0 1.440783 0.002470 -0.304295 13 6 0 1.069328 1.207373 0.256694 14 1 0 1.805288 0.004690 -1.316680 15 1 0 1.355151 2.130933 -0.211508 16 1 0 0.888609 1.270485 1.312361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5622550 3.6633789 2.3297326 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 227.7202288204 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\chair\frozen\KK_frozen1_allyll2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000187 0.000148 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.615178903 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0022 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 -0.011462498 0.002270101 -0.000208559 2 1 -0.000019051 0.000097402 -0.000037251 3 1 -0.000066670 -0.000022128 -0.000076786 4 6 -0.000049341 -0.000087301 0.000901145 5 6 -0.010660978 0.002502253 -0.000387720 6 1 -0.000026936 0.000009238 -0.000085910 7 1 0.000077426 -0.000055614 0.000005796 8 1 0.000134469 -0.000050751 -0.000069061 9 6 0.011475997 -0.002270848 -0.000254347 10 1 0.000027074 -0.000098747 -0.000037297 11 1 0.000056272 0.000021829 -0.000081156 12 6 0.000035552 0.000089923 0.000913240 13 6 0.010665585 -0.002500979 -0.000433630 14 1 0.000028949 -0.000009773 -0.000090824 15 1 -0.000082548 0.000056632 0.000006695 16 1 -0.000133302 0.000048761 -0.000064336 ------------------------------------------------------------------- Cartesian Forces: Max 0.011475997 RMS 0.003277344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010468014 RMS 0.001329081 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -3.45D-05 DEPred=-2.50D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 7.34D-02 DXNew= 1.5512D+00 2.2034D-01 Trust test= 1.38D+00 RLast= 7.34D-02 DXMaxT set to 9.22D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00570 0.01307 0.02175 0.02274 0.02320 Eigenvalues --- 0.03276 0.03619 0.03825 0.04897 0.05050 Eigenvalues --- 0.05366 0.06159 0.06500 0.07074 0.07522 Eigenvalues --- 0.07999 0.08278 0.09008 0.09387 0.09397 Eigenvalues --- 0.12147 0.14128 0.14428 0.15413 0.15600 Eigenvalues --- 0.20298 0.30056 0.32618 0.33767 0.34307 Eigenvalues --- 0.36541 0.36582 0.36744 0.36947 0.37013 Eigenvalues --- 0.37384 0.42301 0.45863 0.47551 0.55970 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.47374096D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.94881 -1.04450 -0.29021 0.69276 -0.30686 Iteration 1 RMS(Cart)= 0.00423354 RMS(Int)= 0.00013827 Iteration 2 RMS(Cart)= 0.00001131 RMS(Int)= 0.00013766 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013766 Iteration 1 RMS(Cart)= 0.00001613 RMS(Int)= 0.00001439 Iteration 2 RMS(Cart)= 0.00000518 RMS(Int)= 0.00001596 Iteration 3 RMS(Cart)= 0.00000306 RMS(Int)= 0.00001816 Iteration 4 RMS(Cart)= 0.00000188 RMS(Int)= 0.00001983 Iteration 5 RMS(Cart)= 0.00000116 RMS(Int)= 0.00002095 Iteration 6 RMS(Cart)= 0.00000071 RMS(Int)= 0.00002167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03031 0.00048 -0.00042 0.00014 -0.00043 2.02988 R2 2.02764 0.00046 -0.00041 0.00004 -0.00035 2.02730 R3 2.61239 -0.00022 -0.00101 -0.00053 -0.00153 2.61087 R4 4.15738 -0.00558 0.00000 0.00000 0.00002 4.15740 R5 4.74905 -0.00213 -0.00060 0.00009 -0.00057 4.74847 R6 4.99756 -0.00111 0.00395 -0.00016 0.00382 5.00137 R7 4.74930 -0.00213 -0.00053 0.00003 -0.00058 4.74872 R8 4.99813 -0.00112 0.00386 -0.00026 0.00363 5.00176 R9 2.60790 0.00035 0.00140 0.00048 0.00186 2.60975 R10 2.03336 -0.00001 -0.00028 0.00023 -0.00005 2.03331 R11 2.02991 0.00003 0.00039 -0.00026 0.00013 2.03004 R12 2.02746 -0.00001 0.00006 -0.00008 -0.00002 2.02744 R13 4.15740 -0.01047 0.00000 0.00000 0.00000 4.15740 R14 2.03031 0.00048 -0.00042 0.00015 -0.00044 2.02988 R15 2.02764 0.00046 -0.00039 0.00004 -0.00035 2.02729 R16 2.61240 -0.00022 -0.00104 -0.00051 -0.00152 2.61087 R17 2.60788 0.00036 0.00147 0.00043 0.00187 2.60975 R18 2.03336 -0.00001 -0.00026 0.00021 -0.00005 2.03331 R19 2.02991 0.00003 0.00037 -0.00024 0.00013 2.03004 R20 2.02745 -0.00001 0.00008 -0.00009 -0.00002 2.02744 A1 2.00671 -0.00021 0.00101 -0.00018 0.00040 2.00711 A2 2.09346 -0.00004 0.00109 0.00039 0.00122 2.09468 A3 1.73251 0.00045 -0.00031 -0.00044 -0.00067 1.73185 A4 2.09056 -0.00029 -0.00048 0.00019 -0.00054 2.09002 A5 2.07534 0.00181 -0.00007 0.00004 0.00028 2.07562 A6 1.74060 -0.00071 -0.00121 -0.00044 -0.00148 1.73912 A7 1.55667 -0.00091 -0.00382 -0.00064 -0.00433 1.55234 A8 1.32329 -0.00156 -0.00235 -0.00025 -0.00240 1.32089 A9 2.12905 0.00012 -0.00048 0.00031 -0.00008 2.12896 A10 2.06018 0.00012 0.00126 -0.00041 0.00080 2.06099 A11 2.06216 -0.00021 -0.00081 0.00012 -0.00072 2.06144 A12 2.09657 0.00010 -0.00112 -0.00011 -0.00126 2.09531 A13 2.09052 -0.00020 0.00045 -0.00023 0.00018 2.09071 A14 1.73823 0.00030 0.00103 -0.00020 0.00094 1.73917 A15 2.00770 0.00000 -0.00092 0.00021 -0.00065 2.00705 A16 1.72876 -0.00035 0.00054 0.00075 0.00125 1.73001 A17 1.63664 0.00026 0.00197 -0.00022 0.00173 1.63838 A18 1.73268 0.00045 -0.00038 -0.00047 -0.00077 1.73192 A19 1.74049 -0.00071 -0.00107 -0.00044 -0.00134 1.73915 A20 2.07517 0.00181 -0.00010 0.00008 0.00029 2.07546 A21 1.55658 -0.00090 -0.00368 -0.00065 -0.00420 1.55238 A22 2.00671 -0.00021 0.00101 -0.00020 0.00040 2.00711 A23 2.09344 -0.00004 0.00112 0.00038 0.00124 2.09468 A24 2.09062 -0.00030 -0.00056 0.00021 -0.00058 2.09004 A25 1.32340 -0.00156 -0.00232 -0.00027 -0.00239 1.32101 A26 2.12910 0.00011 -0.00052 0.00031 -0.00013 2.12898 A27 2.06013 0.00012 0.00128 -0.00037 0.00086 2.06099 A28 2.06218 -0.00021 -0.00082 0.00009 -0.00076 2.06142 A29 1.73827 0.00030 0.00099 -0.00021 0.00090 1.73916 A30 1.72866 -0.00035 0.00067 0.00075 0.00138 1.73004 A31 1.63667 0.00025 0.00191 -0.00020 0.00168 1.63836 A32 2.09655 0.00010 -0.00113 -0.00009 -0.00125 2.09531 A33 2.09057 -0.00020 0.00045 -0.00028 0.00014 2.09071 A34 2.00768 0.00000 -0.00093 0.00023 -0.00063 2.00705 D1 -1.43178 -0.00087 0.00156 0.00081 0.00276 -1.42902 D2 2.15845 0.00037 -0.00014 -0.00019 -0.00003 2.15843 D3 0.28567 0.00045 0.00542 0.00053 0.00613 0.29180 D4 3.11836 0.00028 0.00142 0.00013 0.00174 3.12010 D5 0.25010 0.00021 0.00175 0.00002 0.00187 0.25197 D6 -0.49421 -0.00107 0.00333 0.00102 0.00443 -0.48978 D7 2.92072 -0.00114 0.00366 0.00091 0.00456 2.92528 D8 1.25615 0.00021 0.00218 0.00081 0.00308 1.25923 D9 -1.61211 0.00014 0.00251 0.00070 0.00321 -1.60890 D10 1.65768 0.00039 0.00089 0.00070 0.00166 1.65934 D11 -1.21058 0.00032 0.00122 0.00059 0.00179 -1.20879 D12 1.04554 -0.00005 -0.00745 -0.00103 -0.00814 1.03741 D13 -3.09505 -0.00017 -0.00670 -0.00090 -0.00747 -3.10252 D14 -3.09505 -0.00017 -0.00674 -0.00088 -0.00750 -3.10255 D15 -0.95245 -0.00029 -0.00599 -0.00076 -0.00684 -0.95929 D16 -3.11853 -0.00031 0.00125 -0.00093 0.00026 -3.11827 D17 0.48396 -0.00007 0.00530 -0.00065 0.00463 0.48859 D18 -1.26132 -0.00050 0.00220 -0.00020 0.00195 -1.25937 D19 -0.25057 -0.00019 0.00124 -0.00090 0.00036 -0.25021 D20 -2.93127 0.00006 0.00530 -0.00062 0.00473 -2.92654 D21 1.60665 -0.00038 0.00219 -0.00017 0.00205 1.60869 D22 0.96624 -0.00026 -0.00527 -0.00100 -0.00627 0.95996 D23 3.11022 -0.00017 -0.00599 -0.00093 -0.00690 3.10331 D24 -1.14671 -0.00017 -0.00633 -0.00062 -0.00698 -1.15369 D25 3.11025 -0.00017 -0.00601 -0.00095 -0.00694 3.10331 D26 -1.02896 -0.00008 -0.00673 -0.00089 -0.00757 -1.03653 D27 0.99730 -0.00008 -0.00707 -0.00058 -0.00765 0.98965 D28 -1.14665 -0.00017 -0.00635 -0.00067 -0.00705 -1.15369 D29 0.99733 -0.00008 -0.00707 -0.00060 -0.00768 0.98966 D30 3.02359 -0.00008 -0.00741 -0.00029 -0.00776 3.01584 D31 0.28572 0.00045 0.00541 0.00051 0.00610 0.29182 D32 -1.43186 -0.00087 0.00164 0.00081 0.00285 -1.42901 D33 2.15829 0.00037 -0.00002 -0.00017 0.00011 2.15840 D34 1.25612 0.00021 0.00215 0.00083 0.00308 1.25920 D35 -1.61225 0.00014 0.00257 0.00071 0.00329 -1.60895 D36 1.65763 0.00039 0.00086 0.00072 0.00166 1.65928 D37 -1.21074 0.00032 0.00129 0.00061 0.00187 -1.20887 D38 3.11847 0.00028 0.00140 0.00011 0.00171 3.12017 D39 0.25010 0.00021 0.00182 0.00000 0.00192 0.25202 D40 -0.49402 -0.00107 0.00327 0.00099 0.00434 -0.48968 D41 2.92080 -0.00114 0.00369 0.00087 0.00455 2.92535 D42 -1.26137 -0.00050 0.00232 -0.00022 0.00206 -1.25932 D43 -3.11849 -0.00031 0.00124 -0.00095 0.00024 -3.11825 D44 0.48398 -0.00007 0.00532 -0.00066 0.00464 0.48861 D45 1.60669 -0.00038 0.00223 -0.00017 0.00208 1.60877 D46 -0.25043 -0.00019 0.00115 -0.00091 0.00027 -0.25016 D47 -2.93115 0.00005 0.00523 -0.00062 0.00466 -2.92649 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.013771 0.001800 NO RMS Displacement 0.004240 0.001200 NO Predicted change in Energy=-1.195998D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.870526 0.261688 -0.015975 2 1 0 0.934969 -0.288242 0.904490 3 1 0 1.156983 1.293347 0.051262 4 6 0 0.969704 -0.399974 -1.224783 5 6 0 0.867543 0.262910 -2.431998 6 1 0 0.873288 -1.471627 -1.225085 7 1 0 0.927914 -0.285564 -3.353705 8 1 0 1.152638 1.295031 -2.499131 9 6 0 -1.284754 0.703003 -0.013107 10 1 0 -1.346997 1.252080 0.908017 11 1 0 -1.570904 -0.328752 0.053895 12 6 0 -1.386966 1.365768 -1.221063 13 6 0 -1.287781 0.704011 -2.429142 14 1 0 -1.290618 2.437428 -1.220628 15 1 0 -1.350453 1.253343 -3.350187 16 1 0 -1.573019 -0.328052 -2.496534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074165 0.000000 3 H 1.072799 1.810721 0.000000 4 C 1.381611 2.132485 2.128543 0.000000 5 C 2.416025 3.382375 2.704099 1.381021 0.000000 6 H 2.113371 2.437067 3.058533 1.075982 2.113123 7 H 3.382783 4.258202 3.760217 2.132404 1.074250 8 H 2.704339 3.760155 2.550397 2.128489 1.072874 9 C 2.200000 2.598408 2.512913 2.786988 3.267583 10 H 2.598470 2.753175 2.646819 3.556012 4.127753 11 H 2.512784 2.646611 3.173733 2.845133 3.532103 12 C 2.787023 3.555995 2.845299 2.944784 2.786659 13 C 3.267616 4.127746 3.532222 2.786666 2.200000 14 H 3.294780 4.110795 2.986198 3.627661 3.294481 15 H 4.127118 5.069706 4.225954 3.554424 2.596832 16 H 3.531555 4.225938 4.071008 2.843935 2.511920 6 7 8 9 10 6 H 0.000000 7 H 2.437366 0.000000 8 H 3.058696 1.810823 0.000000 9 C 3.294701 4.127077 3.531528 0.000000 10 H 4.110763 5.069699 4.225953 1.074165 0.000000 11 H 2.985972 4.225837 4.070909 1.072796 1.810715 12 C 3.627613 3.554396 2.843950 1.381616 2.132488 13 C 3.294446 2.596802 2.511942 2.416037 3.382384 14 H 4.468022 4.109330 2.984819 2.113378 2.437080 15 H 4.109324 2.749401 2.644145 3.382794 4.258206 16 H 2.984755 2.644090 3.172320 2.704363 3.760169 11 12 13 14 15 11 H 0.000000 12 C 2.128556 0.000000 13 C 2.704114 1.381020 0.000000 14 H 3.058549 1.075982 2.113114 0.000000 15 H 3.760240 2.132403 1.074252 2.437347 0.000000 16 H 2.550430 2.128490 1.072873 3.058687 1.810821 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 -1.070458 -1.208088 -0.253598 2 1 0 -1.359306 -2.128865 0.218172 3 1 0 -0.895824 -1.275216 -1.309957 4 6 0 -1.440520 0.000316 0.304669 5 6 0 -1.070261 1.207937 -0.253703 6 1 0 -1.804285 0.000270 1.317296 7 1 0 -1.357107 2.129336 0.218269 8 1 0 -0.894365 1.275180 -1.309922 9 6 0 1.070281 -1.208224 0.253588 10 1 0 1.359076 -2.129037 -0.218142 11 1 0 0.895495 -1.275335 1.309920 12 6 0 1.440534 0.000137 -0.304655 13 6 0 1.070427 1.207813 0.253697 14 1 0 1.804364 0.000052 -1.317258 15 1 0 1.357416 2.129169 -0.218277 16 1 0 0.894517 1.275095 1.309909 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618244 3.6636021 2.3298602 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 227.7189858848 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\chair\frozen\KK_frozen1_allyll2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000094 0.000151 Ang= 0.02 deg. 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) = -231.615184911 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0022 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 -0.011152059 0.002233842 -0.000175067 2 1 -0.000041419 -0.000023214 0.000070641 3 1 -0.000002967 0.000093988 0.000019283 4 6 -0.000026148 -0.000008010 0.000187666 5 6 -0.010960163 0.002290264 -0.000085016 6 1 -0.000018135 -0.000006543 -0.000020460 7 1 0.000040681 -0.000019411 0.000011393 8 1 0.000020787 0.000013346 0.000019709 9 6 0.011155242 -0.002230439 -0.000209051 10 1 0.000044874 0.000023653 0.000070884 11 1 -0.000005244 -0.000093922 0.000017658 12 6 0.000025557 0.000007001 0.000192091 13 6 0.010961951 -0.002292117 -0.000114252 14 1 0.000017936 0.000006819 -0.000018363 15 1 -0.000039825 0.000018870 0.000012907 16 1 -0.000021068 -0.000014129 0.000019977 ------------------------------------------------------------------- Cartesian Forces: Max 0.011155242 RMS 0.003258868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010856037 RMS 0.001348875 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -6.01D-06 DEPred=-1.20D-06 R= 5.02D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-02 DXNew= 1.5512D+00 1.0168D-01 Trust test= 5.02D+00 RLast= 3.39D-02 DXMaxT set to 9.22D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00508 0.01106 0.02154 0.02274 0.02299 Eigenvalues --- 0.03277 0.03619 0.03703 0.04883 0.05052 Eigenvalues --- 0.05362 0.05495 0.06501 0.07093 0.07164 Eigenvalues --- 0.07995 0.08292 0.09015 0.09397 0.09454 Eigenvalues --- 0.12148 0.14189 0.14433 0.15188 0.15414 Eigenvalues --- 0.20314 0.30057 0.32050 0.34047 0.34286 Eigenvalues --- 0.36541 0.36582 0.36744 0.36947 0.36988 Eigenvalues --- 0.37162 0.38895 0.42307 0.47551 0.54208 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.98460416D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11958 -0.09927 -0.04180 0.01817 0.00332 Iteration 1 RMS(Cart)= 0.00042184 RMS(Int)= 0.00000655 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000655 Iteration 1 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02988 0.00063 -0.00007 0.00025 0.00018 2.03006 R2 2.02730 0.00057 -0.00008 0.00026 0.00018 2.02748 R3 2.61087 0.00002 -0.00038 -0.00011 -0.00049 2.61037 R4 4.15740 -0.00548 0.00000 0.00000 0.00000 4.15740 R5 4.74847 -0.00206 -0.00084 0.00014 -0.00070 4.74777 R6 5.00137 -0.00107 -0.00092 -0.00047 -0.00139 4.99998 R7 4.74872 -0.00206 -0.00087 0.00009 -0.00079 4.74793 R8 5.00176 -0.00107 -0.00101 -0.00053 -0.00155 5.00021 R9 2.60975 -0.00005 0.00040 0.00002 0.00042 2.61017 R10 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R11 2.03004 0.00000 0.00002 0.00000 0.00002 2.03006 R12 2.02744 0.00002 0.00003 0.00002 0.00004 2.02748 R13 4.15740 -0.01086 0.00000 0.00000 0.00000 4.15740 R14 2.02988 0.00064 -0.00007 0.00025 0.00018 2.03006 R15 2.02729 0.00057 -0.00007 0.00027 0.00019 2.02748 R16 2.61087 0.00002 -0.00038 -0.00013 -0.00051 2.61037 R17 2.60975 -0.00004 0.00040 0.00003 0.00043 2.61018 R18 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R19 2.03004 0.00000 0.00002 0.00000 0.00002 2.03006 R20 2.02744 0.00002 0.00003 0.00002 0.00005 2.02748 A1 2.00711 -0.00025 0.00005 -0.00003 0.00003 2.00714 A2 2.09468 -0.00002 0.00011 0.00012 0.00022 2.09490 A3 1.73185 0.00046 -0.00017 -0.00040 -0.00056 1.73129 A4 2.09002 -0.00023 0.00011 0.00016 0.00027 2.09029 A5 2.07562 0.00178 -0.00040 0.00003 -0.00035 2.07528 A6 1.73912 -0.00077 0.00001 -0.00014 -0.00011 1.73901 A7 1.55234 -0.00092 -0.00013 -0.00021 -0.00034 1.55200 A8 1.32089 -0.00149 0.00029 -0.00005 0.00024 1.32113 A9 2.12896 0.00010 0.00000 -0.00008 -0.00007 2.12889 A10 2.06099 0.00006 0.00013 0.00014 0.00027 2.06126 A11 2.06144 -0.00014 -0.00017 -0.00004 -0.00021 2.06123 A12 2.09531 0.00007 -0.00030 -0.00003 -0.00033 2.09498 A13 2.09071 -0.00018 0.00005 -0.00024 -0.00019 2.09052 A14 1.73917 0.00042 0.00006 -0.00013 -0.00006 1.73911 A15 2.00705 0.00004 -0.00012 0.00014 0.00002 2.00707 A16 1.73001 -0.00039 0.00030 0.00033 0.00062 1.73063 A17 1.63838 0.00012 0.00051 0.00008 0.00059 1.63897 A18 1.73192 0.00046 -0.00020 -0.00040 -0.00060 1.73132 A19 1.73915 -0.00077 0.00003 -0.00016 -0.00011 1.73905 A20 2.07546 0.00178 -0.00038 0.00006 -0.00029 2.07517 A21 1.55238 -0.00093 -0.00011 -0.00023 -0.00033 1.55205 A22 2.00711 -0.00025 0.00005 -0.00003 0.00003 2.00714 A23 2.09468 -0.00002 0.00011 0.00012 0.00023 2.09491 A24 2.09004 -0.00023 0.00010 0.00015 0.00025 2.09029 A25 1.32101 -0.00149 0.00027 -0.00008 0.00020 1.32121 A26 2.12898 0.00010 0.00000 -0.00009 -0.00008 2.12889 A27 2.06099 0.00006 0.00015 0.00013 0.00027 2.06126 A28 2.06142 -0.00014 -0.00018 -0.00002 -0.00019 2.06123 A29 1.73916 0.00042 0.00005 -0.00011 -0.00005 1.73912 A30 1.73004 -0.00039 0.00032 0.00031 0.00062 1.73066 A31 1.63836 0.00012 0.00051 0.00009 0.00059 1.63895 A32 2.09531 0.00007 -0.00030 -0.00004 -0.00034 2.09497 A33 2.09071 -0.00018 0.00004 -0.00023 -0.00019 2.09052 A34 2.00705 0.00004 -0.00012 0.00014 0.00002 2.00707 D1 -1.42902 -0.00086 0.00053 0.00060 0.00114 -1.42788 D2 2.15843 0.00029 -0.00013 0.00000 -0.00010 2.15833 D3 0.29180 0.00037 0.00028 0.00015 0.00043 0.29223 D4 3.12010 0.00020 -0.00017 -0.00020 -0.00036 3.11975 D5 0.25197 0.00015 -0.00003 -0.00029 -0.00031 0.25167 D6 -0.48978 -0.00106 0.00050 0.00039 0.00090 -0.48889 D7 2.92528 -0.00112 0.00065 0.00031 0.00095 2.92622 D8 1.25923 0.00016 -0.00002 0.00033 0.00032 1.25955 D9 -1.60890 0.00011 0.00013 0.00024 0.00037 -1.60853 D10 1.65934 0.00038 -0.00001 0.00034 0.00035 1.65968 D11 -1.20879 0.00033 0.00013 0.00026 0.00040 -1.20839 D12 1.03741 0.00000 -0.00043 -0.00022 -0.00065 1.03675 D13 -3.10252 -0.00011 -0.00037 -0.00026 -0.00062 -3.10314 D14 -3.10255 -0.00011 -0.00037 -0.00026 -0.00062 -3.10317 D15 -0.95929 -0.00022 -0.00030 -0.00030 -0.00059 -0.95989 D16 -3.11827 -0.00027 -0.00010 -0.00054 -0.00065 -3.11892 D17 0.48859 -0.00010 0.00085 -0.00028 0.00056 0.48915 D18 -1.25937 -0.00044 0.00019 -0.00024 -0.00006 -1.25942 D19 -0.25021 -0.00019 -0.00020 -0.00043 -0.00063 -0.25084 D20 -2.92654 -0.00001 0.00075 -0.00017 0.00058 -2.92596 D21 1.60869 -0.00036 0.00009 -0.00013 -0.00003 1.60866 D22 0.95996 -0.00020 -0.00038 0.00006 -0.00032 0.95964 D23 3.10331 -0.00012 -0.00059 0.00008 -0.00050 3.10281 D24 -1.15369 -0.00012 -0.00055 0.00029 -0.00026 -1.15395 D25 3.10331 -0.00012 -0.00060 0.00009 -0.00050 3.10280 D26 -1.03653 -0.00004 -0.00080 0.00011 -0.00068 -1.03721 D27 0.98965 -0.00004 -0.00076 0.00033 -0.00044 0.98922 D28 -1.15369 -0.00012 -0.00056 0.00030 -0.00026 -1.15395 D29 0.98966 -0.00004 -0.00077 0.00033 -0.00044 0.98922 D30 3.01584 -0.00004 -0.00073 0.00054 -0.00019 3.01564 D31 0.29182 0.00037 0.00027 0.00015 0.00042 0.29224 D32 -1.42901 -0.00086 0.00054 0.00059 0.00115 -1.42786 D33 2.15840 0.00029 -0.00010 0.00000 -0.00007 2.15832 D34 1.25920 0.00016 -0.00001 0.00033 0.00032 1.25951 D35 -1.60895 0.00011 0.00015 0.00024 0.00038 -1.60857 D36 1.65928 0.00038 0.00000 0.00035 0.00036 1.65964 D37 -1.20887 0.00033 0.00016 0.00026 0.00042 -1.20845 D38 3.12017 0.00020 -0.00019 -0.00022 -0.00039 3.11978 D39 0.25202 0.00015 -0.00003 -0.00031 -0.00032 0.25170 D40 -0.48968 -0.00106 0.00047 0.00037 0.00085 -0.48883 D41 2.92535 -0.00112 0.00063 0.00028 0.00091 2.92627 D42 -1.25932 -0.00045 0.00020 -0.00026 -0.00006 -1.25937 D43 -3.11825 -0.00027 -0.00011 -0.00055 -0.00066 -3.11891 D44 0.48861 -0.00010 0.00084 -0.00028 0.00056 0.48917 D45 1.60877 -0.00036 0.00009 -0.00015 -0.00006 1.60872 D46 -0.25016 -0.00019 -0.00022 -0.00043 -0.00066 -0.25082 D47 -2.92649 -0.00001 0.00073 -0.00017 0.00056 -2.92593 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001283 0.001800 YES RMS Displacement 0.000423 0.001200 YES Predicted change in Energy=-2.991430D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0006 ! ! R2 R(1,3) 1.0728 -DE/DX = 0.0006 ! ! R3 R(1,4) 1.3816 -DE/DX = 0.0 ! ! R4 R(1,9) 2.2 -DE/DX = -0.0055 ! ! R5 R(1,11) 2.5128 -DE/DX = -0.0021 ! ! R6 R(2,11) 2.6466 -DE/DX = -0.0011 ! ! R7 R(3,9) 2.5129 -DE/DX = -0.0021 ! ! R8 R(3,10) 2.6468 -DE/DX = -0.0011 ! ! R9 R(4,5) 1.381 -DE/DX = 0.0 ! ! R10 R(4,6) 1.076 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0743 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0729 -DE/DX = 0.0 ! ! R13 R(5,13) 2.2 -DE/DX = -0.0109 ! ! R14 R(9,10) 1.0742 -DE/DX = 0.0006 ! ! R15 R(9,11) 1.0728 -DE/DX = 0.0006 ! ! R16 R(9,12) 1.3816 -DE/DX = 0.0 ! ! R17 R(12,13) 1.381 -DE/DX = 0.0 ! ! R18 R(12,14) 1.076 -DE/DX = 0.0 ! ! R19 R(13,15) 1.0743 -DE/DX = 0.0 ! ! R20 R(13,16) 1.0729 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.999 -DE/DX = -0.0003 ! ! A2 A(2,1,4) 120.0163 -DE/DX = 0.0 ! ! A3 A(2,1,9) 99.2275 -DE/DX = 0.0005 ! ! A4 A(3,1,4) 119.7494 -DE/DX = -0.0002 ! ! A5 A(3,1,11) 118.9245 -DE/DX = 0.0018 ! ! A6 A(4,1,9) 99.6444 -DE/DX = -0.0008 ! ! A7 A(4,1,11) 88.9425 -DE/DX = -0.0009 ! ! A8 A(1,3,10) 75.6813 -DE/DX = -0.0015 ! ! A9 A(1,4,5) 121.9805 -DE/DX = 0.0001 ! ! A10 A(1,4,6) 118.0858 -DE/DX = 0.0001 ! ! A11 A(5,4,6) 118.1115 -DE/DX = -0.0001 ! ! A12 A(4,5,7) 120.0524 -DE/DX = 0.0001 ! ! A13 A(4,5,8) 119.7887 -DE/DX = -0.0002 ! ! A14 A(4,5,13) 99.647 -DE/DX = 0.0004 ! ! A15 A(7,5,8) 114.9957 -DE/DX = 0.0 ! ! A16 A(7,5,13) 99.1221 -DE/DX = -0.0004 ! ! A17 A(8,5,13) 93.8722 -DE/DX = 0.0001 ! ! A18 A(1,9,10) 99.2315 -DE/DX = 0.0005 ! ! A19 A(1,9,12) 99.6462 -DE/DX = -0.0008 ! ! A20 A(3,9,11) 118.9152 -DE/DX = 0.0018 ! ! A21 A(3,9,12) 88.9449 -DE/DX = -0.0009 ! ! A22 A(10,9,11) 114.9987 -DE/DX = -0.0003 ! ! A23 A(10,9,12) 120.0163 -DE/DX = 0.0 ! ! A24 A(11,9,12) 119.7505 -DE/DX = -0.0002 ! ! A25 A(2,11,9) 75.6883 -DE/DX = -0.0015 ! ! A26 A(9,12,13) 121.9813 -DE/DX = 0.0001 ! ! A27 A(9,12,14) 118.0861 -DE/DX = 0.0001 ! ! A28 A(13,12,14) 118.1108 -DE/DX = -0.0001 ! ! A29 A(5,13,12) 99.6467 -DE/DX = 0.0004 ! ! A30 A(5,13,15) 99.1239 -DE/DX = -0.0004 ! ! A31 A(5,13,16) 93.8709 -DE/DX = 0.0001 ! ! A32 A(12,13,15) 120.0523 -DE/DX = 0.0001 ! ! A33 A(12,13,16) 119.789 -DE/DX = -0.0002 ! ! A34 A(15,13,16) 114.9954 -DE/DX = 0.0 ! ! D1 D(2,1,3,10) -81.8768 -DE/DX = -0.0009 ! ! D2 D(4,1,3,10) 123.6687 -DE/DX = 0.0003 ! ! D3 D(11,1,3,10) 16.7188 -DE/DX = 0.0004 ! ! D4 D(2,1,4,5) 178.7687 -DE/DX = 0.0002 ! ! D5 D(2,1,4,6) 14.4371 -DE/DX = 0.0002 ! ! D6 D(3,1,4,5) -28.0625 -DE/DX = -0.0011 ! ! D7 D(3,1,4,6) 167.6059 -DE/DX = -0.0011 ! ! D8 D(9,1,4,5) 72.1486 -DE/DX = 0.0002 ! ! D9 D(9,1,4,6) -92.183 -DE/DX = 0.0001 ! ! D10 D(11,1,4,5) 95.0731 -DE/DX = 0.0004 ! ! D11 D(11,1,4,6) -69.2585 -DE/DX = 0.0003 ! ! D12 D(2,1,9,10) 59.439 -DE/DX = 0.0 ! ! D13 D(2,1,9,12) -177.7613 -DE/DX = -0.0001 ! ! D14 D(4,1,9,10) -177.7631 -DE/DX = -0.0001 ! ! D15 D(4,1,9,12) -54.9634 -DE/DX = -0.0002 ! ! D16 D(1,4,5,7) -178.6636 -DE/DX = -0.0003 ! ! D17 D(1,4,5,8) 27.9941 -DE/DX = -0.0001 ! ! D18 D(1,4,5,13) -72.1564 -DE/DX = -0.0004 ! ! D19 D(6,4,5,7) -14.3359 -DE/DX = -0.0002 ! ! D20 D(6,4,5,8) -167.6782 -DE/DX = 0.0 ! ! D21 D(6,4,5,13) 92.1713 -DE/DX = -0.0004 ! ! D22 D(4,5,13,12) 55.0018 -DE/DX = -0.0002 ! ! D23 D(4,5,13,15) 177.8068 -DE/DX = -0.0001 ! ! D24 D(4,5,13,16) -66.1017 -DE/DX = -0.0001 ! ! D25 D(7,5,13,12) 177.8065 -DE/DX = -0.0001 ! ! D26 D(7,5,13,15) -59.3885 -DE/DX = 0.0 ! ! D27 D(7,5,13,16) 56.7029 -DE/DX = 0.0 ! ! D28 D(8,5,13,12) -66.1018 -DE/DX = -0.0001 ! ! D29 D(8,5,13,15) 56.7032 -DE/DX = 0.0 ! ! D30 D(8,5,13,16) 172.7947 -DE/DX = 0.0 ! ! D31 D(3,9,11,2) 16.7202 -DE/DX = 0.0004 ! ! D32 D(10,9,11,2) -81.8764 -DE/DX = -0.0009 ! ! D33 D(12,9,11,2) 123.6672 -DE/DX = 0.0003 ! ! D34 D(1,9,12,13) 72.1467 -DE/DX = 0.0002 ! ! D35 D(1,9,12,14) -92.1863 -DE/DX = 0.0001 ! ! D36 D(3,9,12,13) 95.0699 -DE/DX = 0.0004 ! ! D37 D(3,9,12,14) -69.2631 -DE/DX = 0.0003 ! ! D38 D(10,9,12,13) 178.7727 -DE/DX = 0.0002 ! ! D39 D(10,9,12,14) 14.4397 -DE/DX = 0.0002 ! ! D40 D(11,9,12,13) -28.0565 -DE/DX = -0.0011 ! ! D41 D(11,9,12,14) 167.6105 -DE/DX = -0.0011 ! ! D42 D(9,12,13,5) -72.1535 -DE/DX = -0.0004 ! ! D43 D(9,12,13,15) -178.6627 -DE/DX = -0.0003 ! ! D44 D(9,12,13,16) 27.9954 -DE/DX = -0.0001 ! ! D45 D(14,12,13,5) 92.1758 -DE/DX = -0.0004 ! ! D46 D(14,12,13,15) -14.3334 -DE/DX = -0.0002 ! ! D47 D(14,12,13,16) -167.6753 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.870526 0.261688 -0.015975 2 1 0 0.934969 -0.288242 0.904490 3 1 0 1.156983 1.293347 0.051262 4 6 0 0.969704 -0.399974 -1.224783 5 6 0 0.867543 0.262910 -2.431998 6 1 0 0.873288 -1.471627 -1.225085 7 1 0 0.927914 -0.285564 -3.353705 8 1 0 1.152638 1.295031 -2.499131 9 6 0 -1.284754 0.703003 -0.013107 10 1 0 -1.346997 1.252080 0.908017 11 1 0 -1.570904 -0.328752 0.053895 12 6 0 -1.386966 1.365768 -1.221063 13 6 0 -1.287781 0.704011 -2.429142 14 1 0 -1.290618 2.437428 -1.220628 15 1 0 -1.350453 1.253343 -3.350187 16 1 0 -1.573019 -0.328052 -2.496534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074165 0.000000 3 H 1.072799 1.810721 0.000000 4 C 1.381611 2.132485 2.128543 0.000000 5 C 2.416025 3.382375 2.704099 1.381021 0.000000 6 H 2.113371 2.437067 3.058533 1.075982 2.113123 7 H 3.382783 4.258202 3.760217 2.132404 1.074250 8 H 2.704339 3.760155 2.550397 2.128489 1.072874 9 C 2.200000 2.598408 2.512913 2.786988 3.267583 10 H 2.598470 2.753175 2.646819 3.556012 4.127753 11 H 2.512784 2.646611 3.173733 2.845133 3.532103 12 C 2.787023 3.555995 2.845299 2.944784 2.786659 13 C 3.267616 4.127746 3.532222 2.786666 2.200000 14 H 3.294780 4.110795 2.986198 3.627661 3.294481 15 H 4.127118 5.069706 4.225954 3.554424 2.596832 16 H 3.531555 4.225938 4.071008 2.843935 2.511920 6 7 8 9 10 6 H 0.000000 7 H 2.437366 0.000000 8 H 3.058696 1.810823 0.000000 9 C 3.294701 4.127077 3.531528 0.000000 10 H 4.110763 5.069699 4.225953 1.074165 0.000000 11 H 2.985972 4.225837 4.070909 1.072796 1.810715 12 C 3.627613 3.554396 2.843950 1.381616 2.132488 13 C 3.294446 2.596802 2.511942 2.416037 3.382384 14 H 4.468022 4.109330 2.984819 2.113378 2.437080 15 H 4.109324 2.749401 2.644145 3.382794 4.258206 16 H 2.984755 2.644090 3.172320 2.704363 3.760169 11 12 13 14 15 11 H 0.000000 12 C 2.128556 0.000000 13 C 2.704114 1.381020 0.000000 14 H 3.058549 1.075982 2.113114 0.000000 15 H 3.760240 2.132403 1.074252 2.437347 0.000000 16 H 2.550430 2.128490 1.072873 3.058687 1.810821 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 -1.070458 -1.208088 -0.253598 2 1 0 -1.359306 -2.128865 0.218172 3 1 0 -0.895824 -1.275216 -1.309957 4 6 0 -1.440520 0.000316 0.304669 5 6 0 -1.070261 1.207937 -0.253703 6 1 0 -1.804285 0.000270 1.317296 7 1 0 -1.357107 2.129336 0.218269 8 1 0 -0.894365 1.275180 -1.309922 9 6 0 1.070281 -1.208224 0.253588 10 1 0 1.359076 -2.129037 -0.218142 11 1 0 0.895495 -1.275335 1.309920 12 6 0 1.440534 0.000137 -0.304655 13 6 0 1.070427 1.207813 0.253697 14 1 0 1.804364 0.000052 -1.317258 15 1 0 1.357416 2.129169 -0.218277 16 1 0 0.894517 1.275095 1.309909 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618244 3.6636021 2.3298602 ********************************************************************** 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 -- -11.17051 -11.16985 -11.16961 -11.16936 -11.15290 Alpha occ. eigenvalues -- -11.15288 -1.08956 -1.03946 -0.94008 -0.87947 Alpha occ. eigenvalues -- -0.75814 -0.74720 -0.65314 -0.63692 -0.60336 Alpha occ. eigenvalues -- -0.57887 -0.52962 -0.51247 -0.50424 -0.49621 Alpha occ. eigenvalues -- -0.47967 -0.30273 -0.30057 Alpha virt. eigenvalues -- 0.15805 0.16892 0.28180 0.28802 0.31317 Alpha virt. eigenvalues -- 0.31977 0.32727 0.32985 0.37699 0.38178 Alpha virt. eigenvalues -- 0.38746 0.38750 0.41748 0.53951 0.53999 Alpha virt. eigenvalues -- 0.58234 0.58634 0.87525 0.88084 0.88580 Alpha virt. eigenvalues -- 0.93206 0.98210 0.99652 1.06220 1.07156 Alpha virt. eigenvalues -- 1.07217 1.08352 1.11647 1.13248 1.18318 Alpha virt. eigenvalues -- 1.24297 1.30017 1.30337 1.31631 1.33884 Alpha virt. eigenvalues -- 1.34747 1.38114 1.40394 1.41099 1.43301 Alpha virt. eigenvalues -- 1.46203 1.51038 1.60791 1.64789 1.65616 Alpha virt. eigenvalues -- 1.75812 1.86362 1.97239 2.23370 2.26215 Alpha virt. eigenvalues -- 2.66218 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303826 0.389703 0.397077 0.441026 -0.105987 -0.040898 2 H 0.389703 0.471001 -0.023630 -0.046113 0.003066 -0.002141 3 H 0.397077 -0.023630 0.469753 -0.051678 0.000592 0.002196 4 C 0.441026 -0.046113 -0.051678 5.272732 0.441571 0.405893 5 C -0.105987 0.003066 0.000592 0.441571 5.304354 -0.040913 6 H -0.040898 -0.002141 0.002196 0.405893 -0.040913 0.464226 7 H 0.003063 -0.000058 -0.000016 -0.046110 0.389717 -0.002139 8 H 0.000584 -0.000016 0.001811 -0.051645 0.397137 0.002195 9 C 0.096896 -0.006575 -0.011850 -0.036259 -0.016851 0.000133 10 H -0.006573 -0.000045 -0.000244 0.000511 0.000124 -0.000007 11 H -0.011855 -0.000244 0.000523 -0.003737 0.000322 0.000264 12 C -0.036253 0.000511 -0.003736 -0.038431 -0.036290 0.000025 13 C -0.016851 0.000124 0.000322 -0.036290 0.095903 0.000131 14 H 0.000133 -0.000007 0.000264 0.000025 0.000131 0.000003 15 H 0.000123 0.000000 -0.000005 0.000514 -0.006573 -0.000007 16 H 0.000322 -0.000005 0.000002 -0.003756 -0.011866 0.000266 7 8 9 10 11 12 1 C 0.003063 0.000584 0.096896 -0.006573 -0.011855 -0.036253 2 H -0.000058 -0.000016 -0.006575 -0.000045 -0.000244 0.000511 3 H -0.000016 0.001811 -0.011850 -0.000244 0.000523 -0.003736 4 C -0.046110 -0.051645 -0.036259 0.000511 -0.003737 -0.038431 5 C 0.389717 0.397137 -0.016851 0.000124 0.000322 -0.036290 6 H -0.002139 0.002195 0.000133 -0.000007 0.000264 0.000025 7 H 0.470914 -0.023624 0.000123 0.000000 -0.000005 0.000514 8 H -0.023624 0.469617 0.000322 -0.000005 0.000002 -0.003756 9 C 0.000123 0.000322 5.303819 0.389703 0.397078 0.441029 10 H 0.000000 -0.000005 0.389703 0.470998 -0.023631 -0.046112 11 H -0.000005 0.000002 0.397078 -0.023631 0.469754 -0.051677 12 C 0.000514 -0.003756 0.441029 -0.046112 -0.051677 5.272718 13 C -0.006575 -0.011865 -0.105982 0.003066 0.000593 0.441568 14 H -0.000007 0.000266 -0.040897 -0.002141 0.002196 0.405893 15 H -0.000048 -0.000248 0.003062 -0.000058 -0.000016 -0.046110 16 H -0.000248 0.000525 0.000584 -0.000016 0.001811 -0.051644 13 14 15 16 1 C -0.016851 0.000133 0.000123 0.000322 2 H 0.000124 -0.000007 0.000000 -0.000005 3 H 0.000322 0.000264 -0.000005 0.000002 4 C -0.036290 0.000025 0.000514 -0.003756 5 C 0.095903 0.000131 -0.006573 -0.011866 6 H 0.000131 0.000003 -0.000007 0.000266 7 H -0.006575 -0.000007 -0.000048 -0.000248 8 H -0.011865 0.000266 -0.000248 0.000525 9 C -0.105982 -0.040897 0.003062 0.000584 10 H 0.003066 -0.002141 -0.000058 -0.000016 11 H 0.000593 0.002196 -0.000016 0.001811 12 C 0.441568 0.405893 -0.046110 -0.051644 13 C 5.304357 -0.040915 0.389717 0.397138 14 H -0.040915 0.464224 -0.002139 0.002195 15 H 0.389717 -0.002139 0.470915 -0.023624 16 H 0.397138 0.002195 -0.023624 0.469617 Mulliken charges: 1 1 C -0.414334 2 H 0.214431 3 H 0.218618 4 C -0.248252 5 C -0.414436 6 H 0.210775 7 H 0.214499 8 H 0.218700 9 C -0.414336 10 H 0.214430 11 H 0.218622 12 C -0.248249 13 C -0.414441 14 H 0.210777 15 H 0.214497 16 H 0.218701 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018715 4 C -0.037478 5 C 0.018763 9 C 0.018716 12 C -0.037473 13 C 0.018757 Electronic spatial extent (au): = 594.6809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0018 Z= 0.0000 Tot= 0.0018 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9721 YY= -35.6208 ZZ= -36.6106 XY= 0.0006 XZ= -1.9080 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2376 YY= 3.1137 ZZ= 2.1239 XY= 0.0006 XZ= -1.9080 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= 0.0197 ZZZ= -0.0001 XYY= 0.0002 XXY= -0.0266 XXZ= -0.0008 XZZ= -0.0005 YZZ= 0.0021 YYZ= 0.0002 XYZ= -0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9262 YYYY= -307.7715 ZZZZ= -87.0733 XXXY= 0.0042 XXXZ= -13.5888 YYYX= 0.0009 YYYZ= 0.0005 ZZZX= -2.5972 ZZZY= 0.0003 XXYY= -116.4186 XXZZ= -78.7540 YYZZ= -68.7571 XXYZ= 0.0006 YYXZ= -4.1307 ZZXY= 0.0006 N-N= 2.277189858848D+02 E-N=-9.937112175220D+02 KE= 2.311165027610D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP87|FOpt|RHF|3-21G|C6H10|KK2311|28-Nov-20 13|0||# opt=modredundant hf/3-21g geom=connectivity||KK_frozen1_allyl2 ||0,1|C,0.8705258528,0.2616878452,-0.0159746188|H,0.9349686755,-0.2882 422083,0.9044897239|H,1.1569830141,1.293346657,0.0512615805|C,0.969704 4657,-0.39997356,-1.2247825023|C,0.8675428766,0.262910001,-2.431997743 8|H,0.8732876574,-1.4716272991,-1.2250852616|H,0.9279138675,-0.2855644 413,-3.3537052211|H,1.1526384079,1.2950305169,-2.4991306676|C,-1.28475 44401,0.703003428,-0.0131071303|H,-1.3469967331,1.2520798302,0.9080174 993|H,-1.5709044727,-0.3287519638,0.0538951766|C,-1.3869656427,1.36576 82893,-1.221062841|C,-1.2877811829,0.7040107572,-2.4291422211|H,-1.290 618331,2.4374277609,-1.2206277884|H,-1.3504530261,1.2533433455,-3.3501 873896|H,-1.5730189889,-0.3280521485,-2.4965338847||Version=EM64W-G09R evD.01|State=1-A|HF=-231.6151849|RMSD=9.948e-009|RMSF=3.259e-003|Dipol e=0.0000029,-0.0000006,-0.0006955|Quadrupole=-4.0072668,1.6923077,2.31 4959,1.1746045,0.0083908,-0.0017998|PG=C01 [X(C6H10)]||@ "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 5 minutes 52.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 00:22:06 2013.