Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4988. 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_frozen_real_derivative.chk Default route: MaxDisk=10GB -------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity -------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- KK_frozen_real_allyl_derivative ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.07046 -1.20809 -0.2536 H -1.35931 -2.12887 0.21817 H -0.89582 -1.27522 -1.30996 C -1.44052 0.00032 0.30467 C -1.07026 1.20794 -0.2537 H -1.80428 0.00027 1.3173 H -1.35711 2.12934 0.21827 H -0.89437 1.27518 -1.30992 C 1.07028 -1.20822 0.25359 H 1.35908 -2.12904 -0.21814 H 0.89549 -1.27533 1.30992 C 1.44053 0.00014 -0.30466 C 1.07043 1.20781 0.2537 H 1.80436 0.00005 -1.31726 H 1.35742 2.12917 -0.21828 H 0.89452 1.2751 1.30991 Add virtual bond connecting atoms C9 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C13 and C5 Dist= 4.16D+00. The following ModRedundant input section has been read: B 1 9 D B 5 13 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 estimate D2E/DX2 ! ! R2 R(1,3) 1.0728 estimate D2E/DX2 ! ! R3 R(1,4) 1.3816 estimate D2E/DX2 ! ! R4 R(1,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(4,5) 1.381 estimate D2E/DX2 ! ! R6 R(4,6) 1.076 estimate D2E/DX2 ! ! R7 R(5,7) 1.0743 estimate D2E/DX2 ! ! R8 R(5,8) 1.0729 estimate D2E/DX2 ! ! R9 R(5,13) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.0742 estimate D2E/DX2 ! ! R11 R(9,11) 1.0728 estimate D2E/DX2 ! ! R12 R(9,12) 1.3816 estimate D2E/DX2 ! ! R13 R(12,13) 1.381 estimate D2E/DX2 ! ! R14 R(12,14) 1.076 estimate D2E/DX2 ! ! R15 R(13,15) 1.0743 estimate D2E/DX2 ! ! R16 R(13,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.999 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0163 estimate D2E/DX2 ! ! A3 A(2,1,9) 99.2275 estimate D2E/DX2 ! ! A4 A(3,1,4) 119.7494 estimate D2E/DX2 ! ! A5 A(3,1,9) 93.9338 estimate D2E/DX2 ! ! A6 A(4,1,9) 99.6444 estimate D2E/DX2 ! ! A7 A(1,4,5) 121.9805 estimate D2E/DX2 ! ! A8 A(1,4,6) 118.0858 estimate D2E/DX2 ! ! A9 A(5,4,6) 118.1115 estimate D2E/DX2 ! ! A10 A(4,5,7) 120.0524 estimate D2E/DX2 ! ! A11 A(4,5,8) 119.7887 estimate D2E/DX2 ! ! A12 A(4,5,13) 99.647 estimate D2E/DX2 ! ! A13 A(7,5,8) 114.9957 estimate D2E/DX2 ! ! A14 A(7,5,13) 99.1221 estimate D2E/DX2 ! ! A15 A(8,5,13) 93.8722 estimate D2E/DX2 ! ! A16 A(1,9,10) 99.2315 estimate D2E/DX2 ! ! A17 A(1,9,11) 93.926 estimate D2E/DX2 ! ! A18 A(1,9,12) 99.6462 estimate D2E/DX2 ! ! A19 A(10,9,11) 114.9987 estimate D2E/DX2 ! ! A20 A(10,9,12) 120.0163 estimate D2E/DX2 ! ! A21 A(11,9,12) 119.7505 estimate D2E/DX2 ! ! A22 A(9,12,13) 121.9813 estimate D2E/DX2 ! ! A23 A(9,12,14) 118.0861 estimate D2E/DX2 ! ! A24 A(13,12,14) 118.1108 estimate D2E/DX2 ! ! A25 A(5,13,12) 99.6467 estimate D2E/DX2 ! ! A26 A(5,13,15) 99.1239 estimate D2E/DX2 ! ! A27 A(5,13,16) 93.8709 estimate D2E/DX2 ! ! A28 A(12,13,15) 120.0523 estimate D2E/DX2 ! ! A29 A(12,13,16) 119.789 estimate D2E/DX2 ! ! A30 A(15,13,16) 114.9954 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 178.7687 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 14.4371 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -28.0625 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 167.6059 estimate D2E/DX2 ! ! D5 D(9,1,4,5) 72.1486 estimate D2E/DX2 ! ! D6 D(9,1,4,6) -92.183 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 59.439 estimate D2E/DX2 ! ! D8 D(2,1,9,11) -56.6843 estimate D2E/DX2 ! ! D9 D(2,1,9,12) -177.7613 estimate D2E/DX2 ! ! D10 D(3,1,9,10) -56.6857 estimate D2E/DX2 ! ! D11 D(3,1,9,11) -172.809 estimate D2E/DX2 ! ! D12 D(3,1,9,12) 66.114 estimate D2E/DX2 ! ! D13 D(4,1,9,10) -177.7631 estimate D2E/DX2 ! ! D14 D(4,1,9,11) 66.1136 estimate D2E/DX2 ! ! D15 D(4,1,9,12) -54.9634 estimate D2E/DX2 ! ! D16 D(1,4,5,7) -178.6636 estimate D2E/DX2 ! ! D17 D(1,4,5,8) 27.9941 estimate D2E/DX2 ! ! D18 D(1,4,5,13) -72.1564 estimate D2E/DX2 ! ! D19 D(6,4,5,7) -14.3359 estimate D2E/DX2 ! ! D20 D(6,4,5,8) -167.6782 estimate D2E/DX2 ! ! D21 D(6,4,5,13) 92.1713 estimate D2E/DX2 ! ! D22 D(4,5,13,12) 55.0018 estimate D2E/DX2 ! ! D23 D(4,5,13,15) 177.8068 estimate D2E/DX2 ! ! D24 D(4,5,13,16) -66.1017 estimate D2E/DX2 ! ! D25 D(7,5,13,12) 177.8065 estimate D2E/DX2 ! ! D26 D(7,5,13,15) -59.3885 estimate D2E/DX2 ! ! D27 D(7,5,13,16) 56.7029 estimate D2E/DX2 ! ! D28 D(8,5,13,12) -66.1018 estimate D2E/DX2 ! ! D29 D(8,5,13,15) 56.7032 estimate D2E/DX2 ! ! D30 D(8,5,13,16) 172.7947 estimate D2E/DX2 ! ! D31 D(1,9,12,13) 72.1467 estimate D2E/DX2 ! ! D32 D(1,9,12,14) -92.1863 estimate D2E/DX2 ! ! D33 D(10,9,12,13) 178.7727 estimate D2E/DX2 ! ! D34 D(10,9,12,14) 14.4397 estimate D2E/DX2 ! ! D35 D(11,9,12,13) -28.0565 estimate D2E/DX2 ! ! D36 D(11,9,12,14) 167.6105 estimate D2E/DX2 ! ! D37 D(9,12,13,5) -72.1535 estimate D2E/DX2 ! ! D38 D(9,12,13,15) -178.6627 estimate D2E/DX2 ! ! D39 D(9,12,13,16) 27.9954 estimate D2E/DX2 ! ! D40 D(14,12,13,5) 92.1758 estimate D2E/DX2 ! ! D41 D(14,12,13,15) -14.3334 estimate D2E/DX2 ! ! D42 D(14,12,13,16) -167.6753 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070458 -1.208088 -0.253598 2 1 0 -1.359306 -2.128865 0.218172 3 1 0 -0.895824 -1.275216 -1.309958 4 6 0 -1.440521 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 1.359077 -2.129038 -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 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074165 0.000000 3 H 1.072799 1.810722 0.000000 4 C 1.381611 2.132485 2.128543 0.000000 5 C 2.416025 3.382376 2.704099 1.381022 0.000000 6 H 2.113371 2.437067 3.058533 1.075982 2.113124 7 H 3.382784 4.258202 3.760217 2.132404 1.074250 8 H 2.704339 3.760155 2.550397 2.128490 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 2.646612 3.173733 2.845133 3.532103 12 C 2.787024 3.555996 2.845300 2.944784 2.786659 13 C 3.267617 4.127746 3.532222 2.786666 2.200000 14 H 3.294781 4.110796 2.986198 3.627661 3.294481 15 H 4.127118 5.069706 4.225955 3.554425 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 3.058697 1.810823 0.000000 9 C 3.294701 4.127077 3.531529 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 2.113379 2.437080 15 H 4.109325 2.749401 2.644145 3.382794 4.258207 16 H 2.984755 2.644090 3.172320 2.704363 3.760170 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 1.074253 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 1.309958 4 6 0 -1.440521 -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 1.359077 2.129038 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): 4.5618237 3.6636015 2.3298598 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 227.7189684971 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 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) = -231.615184903 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0022 ********************************************************************** 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): = 594.6810 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= -441.9263 YYYY= -307.7716 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= 2.277189684971D+02 E-N=-9.937111817498D+02 KE= 2.311165005348D+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 0.011055642 0.000189218 0.002669374 2 1 0.000027898 -0.000070546 0.000038476 3 1 0.000042283 -0.000019229 -0.000083943 4 6 0.000020618 -0.000187640 0.000018260 5 6 0.010905487 0.000098882 0.002537405 6 1 0.000013686 0.000020480 0.000013512 7 1 -0.000045041 -0.000011508 0.000000457 8 1 -0.000013218 -0.000019734 -0.000020802 9 6 -0.011057573 0.000194993 -0.002673834 10 1 -0.000030668 -0.000070877 -0.000040315 11 1 -0.000034761 -0.000017684 0.000087338 12 6 -0.000020037 -0.000192135 -0.000017058 13 6 -0.010908135 0.000100306 -0.002536499 14 1 -0.000013439 0.000018348 -0.000013681 15 1 0.000044066 -0.000012909 -0.000000324 16 1 0.000013192 -0.000019965 0.000021635 ------------------------------------------------------------------- Cartesian Forces: Max 0.011057573 RMS 0.003258865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011462879 RMS 0.001704535 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071897 RMS(Int)= 0.00014018 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069261 -1.208049 -0.253309 2 1 0 -1.357830 -2.128869 0.218549 3 1 0 -0.894579 -1.275196 -1.309660 4 6 0 -1.439891 0.000285 0.304757 5 6 0 -1.070148 1.207976 -0.253782 6 1 0 -1.803700 0.000190 1.317368 7 1 0 -1.357315 2.129333 0.218076 8 1 0 -0.894206 1.275200 -1.309995 9 6 0 1.069084 -1.208185 0.253300 10 1 0 1.357601 -2.129041 -0.218519 11 1 0 0.894250 -1.275315 1.309622 12 6 0 1.439905 0.000106 -0.304743 13 6 0 1.070315 1.207852 0.253776 14 1 0 1.803779 -0.000028 -1.317330 15 1 0 1.357625 2.129166 -0.218084 16 1 0 0.894357 1.275115 1.309982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074165 0.000000 3 H 1.072799 1.810740 0.000000 4 C 1.381620 2.132478 2.128511 0.000000 5 C 2.416026 3.382365 2.704043 1.381012 0.000000 6 H 2.113355 2.437025 3.058494 1.075982 2.113140 7 H 3.382795 4.258202 3.760176 2.132412 1.074250 8 H 2.704395 3.760196 2.550396 2.128522 1.072874 9 C 2.197537 2.595915 2.510638 2.785318 3.266692 10 H 2.595977 2.750380 2.644230 3.554406 4.126850 11 H 2.510509 2.644023 3.171836 2.843435 3.531265 12 C 2.785354 3.554390 2.843601 2.943588 2.786021 13 C 3.266726 4.126843 3.531383 2.786027 2.199817 14 H 3.293299 4.109338 2.984502 3.626646 3.293914 15 H 4.126502 5.069043 4.225357 3.554095 2.596910 16 H 3.530692 4.225006 4.070246 2.843305 2.511802 6 7 8 9 10 6 H 0.000000 7 H 2.437407 0.000000 8 H 3.058736 1.810805 0.000000 9 C 3.293220 4.126461 3.530665 0.000000 10 H 4.109305 5.069037 4.225022 1.074165 0.000000 11 H 2.984276 4.225239 4.070147 1.072796 1.810734 12 C 3.626598 3.554066 2.843320 1.381625 2.132481 13 C 3.293878 2.596880 2.511823 2.416038 3.382373 14 H 4.467163 4.109035 2.984189 2.113362 2.437039 15 H 4.109030 2.749752 2.644290 3.382805 4.258207 16 H 2.984125 2.644235 3.172261 2.704420 3.760211 11 12 13 14 15 11 H 0.000000 12 C 2.128524 0.000000 13 C 2.704058 1.381011 0.000000 14 H 3.058509 1.075982 2.113130 0.000000 15 H 3.760198 2.132411 1.074253 2.437388 0.000000 16 H 2.550430 2.128522 1.072873 3.058727 1.810803 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 -1.069262 1.208059 0.253309 2 1 0 -1.357831 2.128878 -0.218549 3 1 0 -0.894580 1.275206 1.309660 4 6 0 -1.439891 -0.000275 -0.304757 5 6 0 -1.070147 -1.207967 0.253782 6 1 0 -1.803700 -0.000180 -1.317368 7 1 0 -1.357314 -2.129324 -0.218076 8 1 0 -0.894205 -1.275190 1.309995 9 6 0 1.069083 1.208196 -0.253300 10 1 0 1.357600 2.129052 0.218519 11 1 0 0.894249 1.275326 -1.309622 12 6 0 1.439905 -0.000095 0.304743 13 6 0 1.070315 -1.207841 -0.253776 14 1 0 1.803779 0.000039 1.317330 15 1 0 1.357626 -2.129155 0.218084 16 1 0 0.894358 -1.275104 -1.309982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618890 3.6670300 2.3312290 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 227.7583505937 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_frozen_real_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 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) = -231.615242025 A.U. after 9 cycles NFock= 9 Conv=0.33D-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 0.011245595 0.000060938 0.002607227 2 1 -0.000014881 -0.000071728 0.000018749 3 1 -0.000041048 -0.000031269 -0.000102399 4 6 -0.000111780 0.000089941 0.000012393 5 6 0.010705371 -0.000041194 0.002578666 6 1 0.000016384 0.000028558 0.000015110 7 1 -0.000029029 -0.000011523 0.000012853 8 1 0.000001473 -0.000023786 -0.000014659 9 6 -0.011247541 0.000066740 -0.002611713 10 1 0.000012099 -0.000072063 -0.000020587 11 1 0.000048590 -0.000029733 0.000105809 12 6 0.000112385 0.000085423 -0.000011188 13 6 -0.010708034 -0.000039792 -0.002577752 14 1 -0.000016141 0.000026424 -0.000015280 15 1 0.000028058 -0.000012923 -0.000012720 16 1 -0.000001502 -0.000024014 0.000015491 ------------------------------------------------------------------- Cartesian Forces: Max 0.011247541 RMS 0.003257198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011385563 RMS 0.001686619 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071909 RMS(Int)= 0.00014018 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070345 -1.208127 -0.253677 2 1 0 -1.359514 -2.128862 0.217979 3 1 0 -0.895665 -1.275236 -1.310030 4 6 0 -1.439890 0.000348 0.304757 5 6 0 -1.069064 1.207898 -0.253414 6 1 0 -1.803700 0.000349 1.317368 7 1 0 -1.355630 2.129339 0.218646 8 1 0 -0.893120 1.275160 -1.309624 9 6 0 1.070168 -1.208263 0.253668 10 1 0 1.359285 -2.129034 -0.217949 11 1 0 0.895336 -1.275355 1.309993 12 6 0 1.439904 0.000169 -0.304743 13 6 0 1.069230 1.207774 0.253408 14 1 0 1.803779 0.000132 -1.317330 15 1 0 1.355940 2.129172 -0.218654 16 1 0 0.893272 1.275075 1.309611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074165 0.000000 3 H 1.072799 1.810703 0.000000 4 C 1.381602 2.132492 2.128576 0.000000 5 C 2.416026 3.382387 2.704156 1.381031 0.000000 6 H 2.113388 2.437109 3.058573 1.075982 2.113107 7 H 3.382773 4.258202 3.760259 2.132397 1.074250 8 H 2.704283 3.760114 2.550397 2.128457 1.072874 9 C 2.199817 2.598486 2.512794 2.786349 3.266693 10 H 2.598548 2.753525 2.646963 3.555681 4.127136 11 H 2.512665 2.646756 3.173674 2.844503 3.531240 12 C 2.786385 3.555665 2.844669 2.943587 2.784989 13 C 3.266726 4.127129 3.531358 2.784996 2.197537 14 H 3.294213 4.110500 2.985567 3.626646 3.292999 15 H 4.126215 5.069042 4.225023 3.552818 2.594339 16 H 3.530716 4.225339 4.070246 2.842236 2.509646 6 7 8 9 10 6 H 0.000000 7 H 2.437325 0.000000 8 H 3.058657 1.810841 0.000000 9 C 3.294134 4.126174 3.530690 0.000000 10 H 4.110467 5.069035 4.225355 1.074165 0.000000 11 H 2.985342 4.224905 4.070146 1.072796 1.810697 12 C 3.626598 3.552790 2.842251 1.381606 2.132496 13 C 3.292964 2.594309 2.509667 2.416038 3.382395 14 H 4.467162 4.107872 2.983123 2.113395 2.437122 15 H 4.107867 2.746606 2.641556 3.382784 4.258207 16 H 2.983059 2.641502 3.170424 2.704307 3.760129 11 12 13 14 15 11 H 0.000000 12 C 2.128589 0.000000 13 C 2.704171 1.381030 0.000000 14 H 3.058588 1.075982 2.113097 0.000000 15 H 3.760282 2.132396 1.074253 2.437306 0.000000 16 H 2.550431 2.128458 1.072873 3.058648 1.810839 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 -1.070346 1.208116 0.253677 2 1 0 -1.359515 2.128851 -0.217979 3 1 0 -0.895665 1.275225 1.310030 4 6 0 -1.439890 -0.000358 -0.304757 5 6 0 -1.069063 -1.207909 0.253414 6 1 0 -1.803700 -0.000360 -1.317368 7 1 0 -1.355629 -2.129350 -0.218646 8 1 0 -0.893120 -1.275171 1.309624 9 6 0 1.070167 1.208253 -0.253668 10 1 0 1.359284 2.129025 0.217949 11 1 0 0.895335 1.275345 -1.309993 12 6 0 1.439904 -0.000178 0.304743 13 6 0 1.069231 -1.207784 -0.253408 14 1 0 1.803779 -0.000141 1.317330 15 1 0 1.355941 -2.129181 0.218654 16 1 0 0.893272 -1.275085 -1.309611 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618892 3.6670303 2.3312292 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 227.7583635470 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_frozen_real_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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) = -231.615240428 A.U. after 8 cycles NFock= 8 Conv=0.98D-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 0.010855793 0.000329495 0.002710692 2 1 0.000043860 -0.000070539 0.000050926 3 1 0.000056991 -0.000015152 -0.000077816 4 6 -0.000112263 -0.000465182 0.000012315 5 6 0.011094675 0.000226845 0.002475099 6 1 0.000016415 0.000012404 0.000015111 7 1 -0.000087974 -0.000010288 -0.000019268 8 1 -0.000096683 -0.000007637 -0.000039310 9 6 -0.010857710 0.000335235 -0.002715139 10 1 -0.000046628 -0.000070868 -0.000052767 11 1 -0.000049467 -0.000013609 0.000081208 12 6 0.000112805 -0.000469692 -0.000011118 13 6 -0.011097308 0.000228289 -0.002474200 14 1 -0.000016163 0.000010273 -0.000015278 15 1 0.000086992 -0.000011694 0.000019400 16 1 0.000096665 -0.000007879 0.000040146 ------------------------------------------------------------------- Cartesian Forces: Max 0.011097308 RMS 0.003259002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011300949 RMS 0.001687253 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04994 0.00790 0.01524 0.01792 0.02377 Eigenvalues --- 0.02414 0.03565 0.04671 0.06017 0.06104 Eigenvalues --- 0.06209 0.06345 0.06741 0.07180 0.07291 Eigenvalues --- 0.07920 0.07989 0.08001 0.08309 0.08372 Eigenvalues --- 0.08963 0.09375 0.11171 0.13944 0.15173 Eigenvalues --- 0.15474 0.16913 0.22055 0.36484 0.36484 Eigenvalues --- 0.36698 0.36698 0.36709 0.36709 0.36869 Eigenvalues --- 0.36870 0.36879 0.36880 0.44550 0.48152 Eigenvalues --- 0.48863 0.48884 Eigenvectors required to have negative eigenvalues: R9 R4 A18 A6 A25 1 -0.62122 0.61056 -0.11284 -0.11284 0.11103 A12 R3 R12 R5 R13 1 0.11102 -0.09026 -0.09026 0.08959 0.08959 RFO step: Lambda0=5.073824272D-08 Lambda=-6.93441773D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.03288218 RMS(Int)= 0.00115074 Iteration 2 RMS(Cart)= 0.00152292 RMS(Int)= 0.00018739 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00018739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02988 0.00007 0.00000 0.00069 0.00069 2.03057 R2 2.02730 0.00009 0.00000 0.00030 0.00030 2.02759 R3 2.61087 -0.00010 0.00000 0.00164 0.00164 2.61251 R4 4.15740 -0.01146 0.00000 -0.20855 -0.20854 3.94886 R5 2.60975 0.00007 0.00000 0.00365 0.00364 2.61340 R6 2.03331 0.00001 0.00000 0.00015 0.00015 2.03346 R7 2.03004 0.00000 0.00000 0.00059 0.00059 2.03062 R8 2.02744 0.00002 0.00000 0.00022 0.00022 2.02766 R9 4.15740 -0.01114 0.00000 -0.20595 -0.20596 3.95144 R10 2.02988 0.00007 0.00000 0.00069 0.00069 2.03057 R11 2.02729 0.00009 0.00000 0.00030 0.00030 2.02759 R12 2.61088 -0.00010 0.00000 0.00163 0.00163 2.61251 R13 2.60975 0.00007 0.00000 0.00365 0.00365 2.61340 R14 2.03331 0.00001 0.00000 0.00015 0.00015 2.03346 R15 2.03004 0.00000 0.00000 0.00058 0.00058 2.03063 R16 2.02744 0.00002 0.00000 0.00023 0.00023 2.02766 A1 2.00711 0.00000 0.00000 -0.00621 -0.00648 2.00064 A2 2.09468 0.00000 0.00000 -0.00742 -0.00764 2.08704 A3 1.73185 -0.00005 0.00000 0.00747 0.00741 1.73925 A4 2.09002 0.00002 0.00000 -0.00541 -0.00596 2.08406 A5 1.63945 -0.00002 0.00000 0.01549 0.01550 1.65495 A6 1.73912 0.00004 0.00000 0.01916 0.01938 1.75851 A7 2.12896 0.00000 0.00000 -0.01489 -0.01545 2.11351 A8 2.06099 0.00002 0.00000 0.00286 0.00279 2.06378 A9 2.06144 -0.00002 0.00000 0.00286 0.00280 2.06423 A10 2.09531 -0.00001 0.00000 -0.00741 -0.00767 2.08764 A11 2.09071 -0.00001 0.00000 -0.00642 -0.00700 2.08370 A12 1.73917 -0.00005 0.00000 0.01880 0.01900 1.75817 A13 2.00705 0.00001 0.00000 -0.00651 -0.00684 2.00021 A14 1.73001 0.00004 0.00000 0.00894 0.00888 1.73889 A15 1.63838 0.00003 0.00000 0.01760 0.01763 1.65600 A16 1.73192 -0.00006 0.00000 0.00745 0.00738 1.73930 A17 1.63932 -0.00001 0.00000 0.01554 0.01555 1.65487 A18 1.73915 0.00004 0.00000 0.01915 0.01937 1.75852 A19 2.00711 0.00000 0.00000 -0.00621 -0.00647 2.00063 A20 2.09468 0.00000 0.00000 -0.00742 -0.00764 2.08704 A21 2.09004 0.00001 0.00000 -0.00542 -0.00598 2.08406 A22 2.12898 -0.00001 0.00000 -0.01490 -0.01546 2.11352 A23 2.06099 0.00002 0.00000 0.00286 0.00279 2.06378 A24 2.06142 -0.00002 0.00000 0.00287 0.00281 2.06423 A25 1.73916 -0.00005 0.00000 0.01880 0.01901 1.75817 A26 1.73004 0.00004 0.00000 0.00892 0.00887 1.73891 A27 1.63836 0.00003 0.00000 0.01761 0.01763 1.65599 A28 2.09531 -0.00001 0.00000 -0.00741 -0.00768 2.08763 A29 2.09071 -0.00001 0.00000 -0.00642 -0.00700 2.08371 A30 2.00705 0.00001 0.00000 -0.00651 -0.00684 2.00020 D1 3.12010 -0.00002 0.00000 -0.01198 -0.01196 3.10815 D2 0.25197 -0.00002 0.00000 0.02603 0.02596 0.27794 D3 -0.48978 0.00002 0.00000 -0.05948 -0.05934 -0.54912 D4 2.92528 0.00002 0.00000 -0.02147 -0.02142 2.90385 D5 1.25923 0.00002 0.00000 -0.03092 -0.03081 1.22842 D6 -1.60890 0.00002 0.00000 0.00709 0.00710 -1.60179 D7 1.03741 -0.00001 0.00000 -0.00502 -0.00507 1.03233 D8 -0.98933 0.00000 0.00000 -0.00316 -0.00311 -0.99244 D9 -3.10252 -0.00002 0.00000 -0.00478 -0.00475 -3.10727 D10 -0.98935 0.00000 0.00000 -0.00315 -0.00310 -0.99245 D11 -3.01609 0.00002 0.00000 -0.00129 -0.00114 -3.01723 D12 1.15391 0.00000 0.00000 -0.00291 -0.00278 1.15113 D13 -3.10255 -0.00002 0.00000 -0.00478 -0.00474 -3.10729 D14 1.15390 0.00000 0.00000 -0.00292 -0.00278 1.15112 D15 -0.95929 -0.00002 0.00000 -0.00454 -0.00442 -0.96371 D16 -3.11827 -0.00002 0.00000 0.01129 0.01128 -3.10698 D17 0.48859 0.00000 0.00000 0.06237 0.06221 0.55079 D18 -1.25937 -0.00001 0.00000 0.03178 0.03168 -1.22769 D19 -0.25021 -0.00002 0.00000 -0.02673 -0.02664 -0.27685 D20 -2.92654 0.00000 0.00000 0.02435 0.02428 -2.90226 D21 1.60869 0.00000 0.00000 -0.00624 -0.00624 1.60245 D22 0.95996 0.00000 0.00000 0.00240 0.00228 0.96224 D23 3.10331 -0.00001 0.00000 0.00294 0.00290 3.10621 D24 -1.15369 0.00001 0.00000 0.00137 0.00124 -1.15245 D25 3.10331 -0.00001 0.00000 0.00295 0.00290 3.10621 D26 -1.03653 -0.00002 0.00000 0.00349 0.00353 -1.03300 D27 0.98965 0.00000 0.00000 0.00192 0.00187 0.99152 D28 -1.15369 0.00001 0.00000 0.00138 0.00125 -1.15245 D29 0.98966 0.00000 0.00000 0.00192 0.00187 0.99153 D30 3.01584 0.00002 0.00000 0.00035 0.00021 3.01605 D31 1.25920 0.00002 0.00000 -0.03091 -0.03080 1.22840 D32 -1.60895 0.00002 0.00000 0.00710 0.00712 -1.60184 D33 3.12017 -0.00002 0.00000 -0.01200 -0.01198 3.10819 D34 0.25202 -0.00002 0.00000 0.02601 0.02594 0.27796 D35 -0.48968 0.00001 0.00000 -0.05953 -0.05939 -0.54907 D36 2.92535 0.00001 0.00000 -0.02152 -0.02147 2.90389 D37 -1.25932 -0.00001 0.00000 0.03176 0.03166 -1.22765 D38 -3.11825 -0.00002 0.00000 0.01128 0.01128 -3.10698 D39 0.48861 0.00000 0.00000 0.06236 0.06220 0.55081 D40 1.60877 0.00000 0.00000 -0.00626 -0.00627 1.60250 D41 -0.25016 -0.00002 0.00000 -0.02674 -0.02665 -0.27682 D42 -2.92649 0.00000 0.00000 0.02434 0.02427 -2.90222 Item Value Threshold Converged? Maximum Force 0.011463 0.000450 NO RMS Force 0.001705 0.000300 NO Maximum Displacement 0.102272 0.001800 NO RMS Displacement 0.034355 0.001200 NO Predicted change in Energy=-3.486193D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016338 -1.203792 -0.242670 2 1 0 -1.313059 -2.125078 0.224024 3 1 0 -0.856224 -1.270243 -1.301529 4 6 0 -1.413378 -0.000222 0.309623 5 6 0 -1.016953 1.204244 -0.242335 6 1 0 -1.782144 -0.000802 1.320524 7 1 0 -1.313042 2.125483 0.224923 8 1 0 -0.858464 1.271293 -1.301438 9 6 0 1.016167 -1.203925 0.242662 10 1 0 1.312813 -2.125250 -0.224003 11 1 0 0.855961 -1.270353 1.301507 12 6 0 1.413384 -0.000407 -0.309614 13 6 0 1.017112 1.204116 0.242332 14 1 0 1.782198 -0.001034 -1.320497 15 1 0 1.313338 2.125311 -0.224929 16 1 0 0.858616 1.271198 1.301431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074530 0.000000 3 H 1.072956 1.807416 0.000000 4 C 1.382479 2.128944 2.125838 0.000000 5 C 2.408036 3.374841 2.696444 1.382950 0.000000 6 H 2.115943 2.436164 3.056791 1.076062 2.116644 7 H 3.375018 4.250561 3.750959 2.129757 1.074560 8 H 2.696657 3.750870 2.541537 2.126076 1.072993 9 C 2.089647 2.504828 2.427915 2.712208 3.188742 10 H 2.504871 2.663820 2.568427 3.497516 4.063702 11 H 2.427843 2.568302 3.115667 2.783338 3.466250 12 C 2.712225 3.497498 2.783433 2.893793 2.713346 13 C 3.188756 4.063689 3.466316 2.713345 2.091010 14 H 3.231121 4.059276 2.927886 3.587339 3.232704 15 H 4.063327 5.016505 4.170834 3.498374 2.505778 16 H 3.467748 4.172729 4.021816 2.786064 2.430115 6 7 8 9 10 6 H 0.000000 7 H 2.437516 0.000000 8 H 3.057138 1.807224 0.000000 9 C 3.231073 4.063310 3.467736 0.000000 10 H 4.059261 5.016511 4.172746 1.074530 0.000000 11 H 2.927750 4.170769 4.021759 1.072955 1.807414 12 C 3.587304 3.498362 2.786078 1.382479 2.128944 13 C 3.232671 2.505761 2.430129 2.408042 3.374846 14 H 4.436161 4.060900 2.931258 2.115943 2.436168 15 H 4.060885 2.664628 2.570009 3.375020 4.250560 16 H 2.931205 2.569975 3.118220 2.696674 3.750880 11 12 13 14 15 11 H 0.000000 12 C 2.125840 0.000000 13 C 2.696446 1.382951 0.000000 14 H 3.056794 1.076061 2.116643 0.000000 15 H 3.750964 2.129755 1.074561 2.437507 0.000000 16 H 2.541553 2.126079 1.072992 3.057137 1.807223 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 -1.012663 1.203830 0.257452 2 1 0 -1.316131 2.125123 -0.204871 3 1 0 -0.837136 1.270279 1.313865 4 6 0 -1.417739 0.000270 -0.288996 5 6 0 -1.013343 -1.204205 0.257130 6 1 0 -1.801195 0.000858 -1.294416 7 1 0 -1.316232 -2.125437 -0.205763 8 1 0 -0.839440 -1.271257 1.313811 9 6 0 1.012554 1.203913 -0.257445 10 1 0 1.315991 2.125231 0.204847 11 1 0 0.836938 1.270344 -1.313844 12 6 0 1.417746 0.000386 0.288987 13 6 0 1.013444 -1.204128 -0.257125 14 1 0 1.801251 0.001005 1.294388 15 1 0 1.316425 -2.125329 0.205771 16 1 0 0.839531 -1.271207 -1.313802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5955226 3.9013457 2.4276936 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5955785476 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= 1.09D-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_frozen_real_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000001 -0.006550 0.000012 Ang= 0.75 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) = -231.618534201 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006402534 -0.001772006 0.000867130 2 1 -0.000469638 -0.000468522 -0.000253602 3 1 -0.001025181 -0.000293900 -0.000479497 4 6 -0.002943802 0.000408424 0.000774456 5 6 0.006351679 0.001417562 0.001107176 6 1 0.000139023 0.000042876 -0.000087057 7 1 -0.000515321 0.000398202 -0.000210468 8 1 -0.000887563 0.000267186 -0.000440219 9 6 -0.006404342 -0.001769991 -0.000867580 10 1 0.000467274 -0.000468799 0.000252385 11 1 0.001029685 -0.000293731 0.000481365 12 6 0.002944577 0.000408271 -0.000774211 13 6 -0.006352195 0.001417458 -0.001107694 14 1 -0.000139269 0.000042440 0.000086799 15 1 0.000514758 0.000397883 0.000210453 16 1 0.000887783 0.000266647 0.000440565 ------------------------------------------------------------------- Cartesian Forces: Max 0.006404342 RMS 0.002054831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003659358 RMS 0.000822626 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04977 0.00816 0.01448 0.01857 0.02388 Eigenvalues --- 0.02438 0.03561 0.04607 0.06028 0.06150 Eigenvalues --- 0.06265 0.06326 0.06900 0.07165 0.07304 Eigenvalues --- 0.07842 0.08002 0.08006 0.08430 0.08452 Eigenvalues --- 0.09093 0.09410 0.11327 0.14187 0.14970 Eigenvalues --- 0.15310 0.16924 0.22066 0.36484 0.36484 Eigenvalues --- 0.36698 0.36700 0.36709 0.36711 0.36869 Eigenvalues --- 0.36871 0.36879 0.36880 0.44416 0.48006 Eigenvalues --- 0.48863 0.49006 Eigenvectors required to have negative eigenvalues: R9 R4 A18 A6 A25 1 0.62274 -0.61052 0.11234 0.11233 -0.11075 A12 R3 R12 R5 R13 1 -0.11074 0.09031 0.09031 -0.08974 -0.08974 RFO step: Lambda0=1.154839620D-08 Lambda=-1.60828547D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01987127 RMS(Int)= 0.00036978 Iteration 2 RMS(Cart)= 0.00026833 RMS(Int)= 0.00026403 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03057 0.00042 0.00000 0.00242 0.00242 2.03299 R2 2.02759 0.00034 0.00000 0.00168 0.00168 2.02928 R3 2.61251 0.00279 0.00000 0.01164 0.01163 2.62414 R4 3.94886 -0.00350 0.00000 -0.14644 -0.14643 3.80243 R5 2.61340 0.00231 0.00000 0.01101 0.01101 2.62441 R6 2.03346 -0.00013 0.00000 -0.00055 -0.00055 2.03291 R7 2.03062 0.00039 0.00000 0.00234 0.00234 2.03296 R8 2.02766 0.00032 0.00000 0.00169 0.00169 2.02936 R9 3.95144 -0.00366 0.00000 -0.14545 -0.14546 3.80598 R10 2.03057 0.00042 0.00000 0.00242 0.00242 2.03299 R11 2.02759 0.00034 0.00000 0.00169 0.00169 2.02928 R12 2.61251 0.00279 0.00000 0.01164 0.01163 2.62414 R13 2.61340 0.00231 0.00000 0.01101 0.01101 2.62441 R14 2.03346 -0.00013 0.00000 -0.00055 -0.00055 2.03291 R15 2.03063 0.00039 0.00000 0.00234 0.00234 2.03296 R16 2.02766 0.00032 0.00000 0.00170 0.00170 2.02936 A1 2.00064 -0.00027 0.00000 -0.01291 -0.01346 1.98718 A2 2.08704 0.00011 0.00000 -0.00616 -0.00655 2.08048 A3 1.73925 0.00022 0.00000 0.01204 0.01201 1.75126 A4 2.08406 -0.00025 0.00000 -0.00906 -0.00988 2.07418 A5 1.65495 0.00064 0.00000 0.02496 0.02503 1.67997 A6 1.75851 -0.00003 0.00000 0.01961 0.01973 1.77824 A7 2.11351 0.00016 0.00000 -0.00848 -0.00915 2.10436 A8 2.06378 -0.00007 0.00000 -0.00110 -0.00119 2.06259 A9 2.06423 -0.00016 0.00000 -0.00199 -0.00208 2.06215 A10 2.08764 0.00002 0.00000 -0.00707 -0.00748 2.08015 A11 2.08370 -0.00020 0.00000 -0.00883 -0.00963 2.07407 A12 1.75817 0.00007 0.00000 0.01934 0.01947 1.77764 A13 2.00021 -0.00022 0.00000 -0.01230 -0.01286 1.98735 A14 1.73889 0.00024 0.00000 0.01301 0.01299 1.75189 A15 1.65600 0.00050 0.00000 0.02444 0.02450 1.68050 A16 1.73930 0.00022 0.00000 0.01201 0.01197 1.75127 A17 1.65487 0.00065 0.00000 0.02503 0.02510 1.67997 A18 1.75852 -0.00003 0.00000 0.01960 0.01972 1.77824 A19 2.00063 -0.00027 0.00000 -0.01291 -0.01346 1.98717 A20 2.08704 0.00011 0.00000 -0.00616 -0.00655 2.08048 A21 2.08406 -0.00025 0.00000 -0.00907 -0.00988 2.07418 A22 2.11352 0.00016 0.00000 -0.00849 -0.00915 2.10436 A23 2.06378 -0.00007 0.00000 -0.00110 -0.00119 2.06259 A24 2.06423 -0.00016 0.00000 -0.00199 -0.00208 2.06215 A25 1.75817 0.00007 0.00000 0.01934 0.01947 1.77764 A26 1.73891 0.00024 0.00000 0.01300 0.01298 1.75189 A27 1.65599 0.00050 0.00000 0.02445 0.02451 1.68050 A28 2.08763 0.00002 0.00000 -0.00707 -0.00748 2.08015 A29 2.08371 -0.00020 0.00000 -0.00884 -0.00964 2.07407 A30 2.00020 -0.00022 0.00000 -0.01230 -0.01286 1.98735 D1 3.10815 0.00019 0.00000 -0.00935 -0.00942 3.09873 D2 0.27794 0.00044 0.00000 0.03300 0.03287 0.31081 D3 -0.54912 -0.00077 0.00000 -0.07341 -0.07317 -0.62229 D4 2.90385 -0.00052 0.00000 -0.03105 -0.03088 2.87297 D5 1.22842 -0.00010 0.00000 -0.03447 -0.03443 1.19399 D6 -1.60179 0.00015 0.00000 0.00789 0.00786 -1.59393 D7 1.03233 -0.00013 0.00000 -0.00232 -0.00234 1.02999 D8 -0.99244 -0.00004 0.00000 0.00309 0.00316 -0.98928 D9 -3.10727 0.00005 0.00000 0.00150 0.00153 -3.10574 D10 -0.99245 -0.00004 0.00000 0.00310 0.00317 -0.98928 D11 -3.01723 0.00005 0.00000 0.00850 0.00868 -3.00855 D12 1.15113 0.00014 0.00000 0.00692 0.00705 1.15818 D13 -3.10729 0.00005 0.00000 0.00152 0.00155 -3.10574 D14 1.15112 0.00014 0.00000 0.00692 0.00706 1.15817 D15 -0.96371 0.00023 0.00000 0.00534 0.00543 -0.95828 D16 -3.10698 -0.00022 0.00000 0.00856 0.00863 -3.09835 D17 0.55079 0.00071 0.00000 0.07256 0.07232 0.62311 D18 -1.22769 0.00013 0.00000 0.03434 0.03429 -1.19339 D19 -0.27685 -0.00045 0.00000 -0.03365 -0.03349 -0.31034 D20 -2.90226 0.00047 0.00000 0.03035 0.03019 -2.87207 D21 1.60245 -0.00011 0.00000 -0.00787 -0.00783 1.59462 D22 0.96224 -0.00016 0.00000 -0.00462 -0.00472 0.95752 D23 3.10621 -0.00004 0.00000 -0.00154 -0.00158 3.10464 D24 -1.15245 -0.00010 0.00000 -0.00626 -0.00639 -1.15884 D25 3.10621 -0.00004 0.00000 -0.00154 -0.00158 3.10464 D26 -1.03300 0.00009 0.00000 0.00154 0.00156 -1.03143 D27 0.99152 0.00002 0.00000 -0.00318 -0.00324 0.98828 D28 -1.15245 -0.00010 0.00000 -0.00626 -0.00639 -1.15883 D29 0.99153 0.00002 0.00000 -0.00318 -0.00325 0.98828 D30 3.01605 -0.00005 0.00000 -0.00790 -0.00806 3.00799 D31 1.22840 -0.00010 0.00000 -0.03445 -0.03441 1.19399 D32 -1.60184 0.00015 0.00000 0.00792 0.00789 -1.59395 D33 3.10819 0.00019 0.00000 -0.00939 -0.00946 3.09874 D34 0.27796 0.00044 0.00000 0.03298 0.03284 0.31080 D35 -0.54907 -0.00077 0.00000 -0.07346 -0.07322 -0.62229 D36 2.90389 -0.00052 0.00000 -0.03109 -0.03092 2.87296 D37 -1.22765 0.00013 0.00000 0.03432 0.03427 -1.19338 D38 -3.10698 -0.00022 0.00000 0.00856 0.00862 -3.09835 D39 0.55081 0.00071 0.00000 0.07255 0.07230 0.62311 D40 1.60250 -0.00011 0.00000 -0.00791 -0.00787 1.59463 D41 -0.27682 -0.00045 0.00000 -0.03367 -0.03351 -0.31033 D42 -2.90222 0.00047 0.00000 0.03032 0.03017 -2.87205 Item Value Threshold Converged? Maximum Force 0.003659 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 0.071545 0.001800 NO RMS Displacement 0.019843 0.001200 NO Predicted change in Energy=-8.679076D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978478 -1.205917 -0.234384 2 1 0 -1.287760 -2.126963 0.227554 3 1 0 -0.844138 -1.276883 -1.297429 4 6 0 -1.402478 -0.000046 0.308209 5 6 0 -0.979289 1.206280 -0.234366 6 1 0 -1.773993 0.000027 1.317791 7 1 0 -1.289113 2.126877 0.228073 8 1 0 -0.845761 1.277520 -1.297537 9 6 0 0.978312 -1.206048 0.234386 10 1 0 1.287480 -2.127136 -0.227546 11 1 0 0.843956 -1.276995 1.297430 12 6 0 1.402475 -0.000234 -0.308206 13 6 0 0.979446 1.206150 0.234363 14 1 0 1.774006 -0.000210 -1.317783 15 1 0 1.289396 2.126704 -0.228080 16 1 0 0.845925 1.277414 1.297533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075810 0.000000 3 H 1.073848 1.801391 0.000000 4 C 1.388634 2.131534 2.126059 0.000000 5 C 2.412197 3.379205 2.704527 1.388776 0.000000 6 H 2.120470 2.439083 3.055242 1.075770 2.120328 7 H 3.379035 4.253840 3.756427 2.131450 1.075798 8 H 2.704694 3.756564 2.554404 2.126154 1.073890 9 C 2.012157 2.446061 2.381764 2.669841 3.141856 10 H 2.446070 2.615144 2.532069 3.470938 4.031122 11 H 2.381758 2.532053 3.095635 2.766879 3.440533 12 C 2.669843 3.470933 2.766888 2.871886 2.670942 13 C 3.141856 4.031118 3.440538 2.670940 2.014037 14 H 3.194315 4.035536 2.912900 3.568458 3.195315 15 H 4.031086 4.994298 4.156908 3.472298 2.448295 16 H 3.441242 4.157793 4.014296 2.768751 2.383942 6 7 8 9 10 6 H 0.000000 7 H 2.438460 0.000000 8 H 3.055085 1.801515 0.000000 9 C 3.194303 4.031085 3.441242 0.000000 10 H 4.035530 4.994301 4.157798 1.075810 0.000000 11 H 2.912878 4.156904 4.014293 1.073848 1.801390 12 C 3.568448 3.472297 2.768754 1.388635 2.131535 13 C 3.195305 2.448292 2.383944 2.412199 3.379207 14 H 4.419791 4.036938 2.914821 2.120472 2.439085 15 H 4.036933 2.618546 2.534511 3.379036 4.253840 16 H 2.914807 2.534506 3.097772 2.704698 3.756567 11 12 13 14 15 11 H 0.000000 12 C 2.126059 0.000000 13 C 2.704529 1.388776 0.000000 14 H 3.055243 1.075770 2.120327 0.000000 15 H 3.756429 2.131448 1.075798 2.438455 0.000000 16 H 2.554409 2.126154 1.073889 3.055083 1.801515 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 -0.972720 1.206012 0.256933 2 1 0 -1.292534 2.127079 -0.197734 3 1 0 -0.813845 1.276968 1.316590 4 6 0 -1.409224 0.000170 -0.275716 5 6 0 -0.973688 -1.206184 0.256935 6 1 0 -1.803972 0.000122 -1.276443 7 1 0 -1.294176 -2.126761 -0.198221 8 1 0 -0.815632 -1.277435 1.316737 9 6 0 0.972715 1.206016 -0.256931 10 1 0 1.292535 2.127083 0.197732 11 1 0 0.813832 1.276973 -1.316587 12 6 0 1.409225 0.000174 0.275714 13 6 0 0.973691 -1.206182 -0.256934 14 1 0 1.803987 0.000124 1.276435 15 1 0 1.294185 -2.126756 0.198223 16 1 0 0.815632 -1.277435 -1.316735 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5925912 4.0583930 2.4802788 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0625333032 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_frozen_real_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 -0.004297 0.000020 Ang= -0.49 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=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619284352 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000460874 -0.000194867 -0.000624189 2 1 -0.000562959 0.000113396 0.000004636 3 1 -0.000505640 -0.000178638 -0.000381132 4 6 -0.001561502 0.000315587 0.000793309 5 6 0.000192453 -0.000127802 -0.000504826 6 1 0.000041810 -0.000028817 0.000139995 7 1 -0.000488736 -0.000086834 0.000012326 8 1 -0.000368502 0.000187997 -0.000321351 9 6 -0.000460438 -0.000193681 0.000624329 10 1 0.000562522 0.000113249 -0.000005018 11 1 0.000505815 -0.000178617 0.000381161 12 6 0.001561946 0.000314956 -0.000793134 13 6 -0.000192402 -0.000127730 0.000504731 14 1 -0.000042243 -0.000029188 -0.000140206 15 1 0.000488576 -0.000086974 -0.000012163 16 1 0.000368427 0.000187965 0.000321533 ------------------------------------------------------------------- Cartesian Forces: Max 0.001561946 RMS 0.000475264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001499038 RMS 0.000328710 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04945 0.00832 0.01442 0.01968 0.02401 Eigenvalues --- 0.02483 0.03553 0.04527 0.06023 0.06160 Eigenvalues --- 0.06218 0.06402 0.07044 0.07096 0.07285 Eigenvalues --- 0.07744 0.08007 0.08016 0.08449 0.08553 Eigenvalues --- 0.09243 0.09593 0.11507 0.14508 0.14759 Eigenvalues --- 0.15118 0.16981 0.22075 0.36484 0.36485 Eigenvalues --- 0.36698 0.36700 0.36709 0.36711 0.36869 Eigenvalues --- 0.36872 0.36879 0.36883 0.44354 0.47932 Eigenvalues --- 0.48863 0.48998 Eigenvectors required to have negative eigenvalues: R9 R4 A18 A6 A25 1 -0.62234 0.61363 -0.11199 -0.11199 0.10977 A12 R3 R12 R13 R5 1 0.10976 -0.09053 -0.09053 0.08976 0.08976 RFO step: Lambda0=1.133862871D-07 Lambda=-8.28021629D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00492928 RMS(Int)= 0.00000469 Iteration 2 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03299 0.00007 0.00000 0.00009 0.00009 2.03308 R2 2.02928 0.00033 0.00000 0.00081 0.00081 2.03009 R3 2.62414 0.00067 0.00000 0.00077 0.00076 2.62490 R4 3.80243 0.00150 0.00000 0.01735 0.01735 3.81977 R5 2.62441 0.00036 0.00000 0.00049 0.00049 2.62490 R6 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R7 2.03296 0.00007 0.00000 0.00011 0.00011 2.03307 R8 2.02936 0.00028 0.00000 0.00071 0.00071 2.03007 R9 3.80598 0.00142 0.00000 0.01427 0.01427 3.82025 R10 2.03299 0.00007 0.00000 0.00009 0.00009 2.03308 R11 2.02928 0.00033 0.00000 0.00081 0.00081 2.03009 R12 2.62414 0.00067 0.00000 0.00076 0.00076 2.62490 R13 2.62441 0.00036 0.00000 0.00049 0.00049 2.62490 R14 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R15 2.03296 0.00007 0.00000 0.00011 0.00011 2.03307 R16 2.02936 0.00028 0.00000 0.00071 0.00071 2.03007 A1 1.98718 -0.00004 0.00000 -0.00078 -0.00079 1.98638 A2 2.08048 -0.00037 0.00000 -0.00347 -0.00348 2.07701 A3 1.75126 0.00032 0.00000 0.00324 0.00325 1.75451 A4 2.07418 0.00005 0.00000 0.00065 0.00065 2.07483 A5 1.67997 0.00029 0.00000 0.00326 0.00325 1.68323 A6 1.77824 0.00007 0.00000 0.00024 0.00024 1.77849 A7 2.10436 -0.00037 0.00000 -0.00163 -0.00163 2.10273 A8 2.06259 0.00013 0.00000 0.00030 0.00030 2.06289 A9 2.06215 0.00019 0.00000 0.00065 0.00065 2.06280 A10 2.08015 -0.00036 0.00000 -0.00321 -0.00322 2.07694 A11 2.07407 0.00010 0.00000 0.00092 0.00091 2.07499 A12 1.77764 0.00014 0.00000 0.00078 0.00078 1.77842 A13 1.98735 -0.00003 0.00000 -0.00082 -0.00083 1.98651 A14 1.75189 0.00026 0.00000 0.00252 0.00252 1.75441 A15 1.68050 0.00016 0.00000 0.00250 0.00250 1.68300 A16 1.75127 0.00031 0.00000 0.00324 0.00324 1.75451 A17 1.67997 0.00029 0.00000 0.00326 0.00326 1.68323 A18 1.77824 0.00007 0.00000 0.00024 0.00024 1.77849 A19 1.98717 -0.00004 0.00000 -0.00078 -0.00079 1.98638 A20 2.08048 -0.00037 0.00000 -0.00347 -0.00348 2.07700 A21 2.07418 0.00005 0.00000 0.00066 0.00065 2.07483 A22 2.10436 -0.00037 0.00000 -0.00163 -0.00163 2.10273 A23 2.06259 0.00013 0.00000 0.00030 0.00030 2.06289 A24 2.06215 0.00019 0.00000 0.00065 0.00065 2.06280 A25 1.77764 0.00014 0.00000 0.00078 0.00078 1.77842 A26 1.75189 0.00026 0.00000 0.00252 0.00252 1.75441 A27 1.68050 0.00016 0.00000 0.00250 0.00250 1.68300 A28 2.08015 -0.00036 0.00000 -0.00321 -0.00321 2.07694 A29 2.07407 0.00010 0.00000 0.00092 0.00091 2.07499 A30 1.98735 -0.00003 0.00000 -0.00082 -0.00083 1.98651 D1 3.09873 0.00025 0.00000 0.00216 0.00216 3.10089 D2 0.31081 0.00035 0.00000 0.00415 0.00415 0.31495 D3 -0.62229 -0.00043 0.00000 -0.00478 -0.00478 -0.62707 D4 2.87297 -0.00033 0.00000 -0.00280 -0.00279 2.87018 D5 1.19399 -0.00002 0.00000 -0.00051 -0.00051 1.19348 D6 -1.59393 0.00008 0.00000 0.00148 0.00148 -1.59245 D7 1.02999 0.00021 0.00000 0.00388 0.00388 1.03387 D8 -0.98928 0.00011 0.00000 0.00317 0.00317 -0.98610 D9 -3.10574 -0.00005 0.00000 0.00140 0.00140 -3.10433 D10 -0.98928 0.00011 0.00000 0.00317 0.00318 -0.98611 D11 -3.00855 0.00002 0.00000 0.00247 0.00247 -3.00608 D12 1.15818 -0.00015 0.00000 0.00070 0.00070 1.15888 D13 -3.10574 -0.00005 0.00000 0.00140 0.00141 -3.10434 D14 1.15817 -0.00015 0.00000 0.00070 0.00070 1.15887 D15 -0.95828 -0.00031 0.00000 -0.00107 -0.00107 -0.95935 D16 -3.09835 -0.00020 0.00000 -0.00224 -0.00223 -3.10059 D17 0.62311 0.00037 0.00000 0.00382 0.00382 0.62693 D18 -1.19339 0.00005 0.00000 0.00002 0.00002 -1.19337 D19 -0.31034 -0.00031 0.00000 -0.00429 -0.00429 -0.31463 D20 -2.87207 0.00026 0.00000 0.00176 0.00176 -2.87031 D21 1.59462 -0.00006 0.00000 -0.00204 -0.00204 1.59258 D22 0.95752 0.00033 0.00000 0.00168 0.00168 0.95920 D23 3.10464 0.00008 0.00000 -0.00059 -0.00059 3.10405 D24 -1.15884 0.00014 0.00000 -0.00028 -0.00027 -1.15911 D25 3.10464 0.00008 0.00000 -0.00059 -0.00059 3.10405 D26 -1.03143 -0.00017 0.00000 -0.00286 -0.00286 -1.03429 D27 0.98828 -0.00011 0.00000 -0.00254 -0.00254 0.98574 D28 -1.15883 0.00014 0.00000 -0.00028 -0.00027 -1.15911 D29 0.98828 -0.00011 0.00000 -0.00254 -0.00254 0.98574 D30 3.00799 -0.00005 0.00000 -0.00223 -0.00222 3.00577 D31 1.19399 -0.00002 0.00000 -0.00051 -0.00050 1.19348 D32 -1.59395 0.00008 0.00000 0.00149 0.00149 -1.59246 D33 3.09874 0.00025 0.00000 0.00216 0.00215 3.10089 D34 0.31080 0.00035 0.00000 0.00415 0.00415 0.31495 D35 -0.62229 -0.00043 0.00000 -0.00479 -0.00478 -0.62707 D36 2.87296 -0.00033 0.00000 -0.00279 -0.00279 2.87017 D37 -1.19338 0.00005 0.00000 0.00001 0.00001 -1.19337 D38 -3.09835 -0.00020 0.00000 -0.00224 -0.00223 -3.10059 D39 0.62311 0.00037 0.00000 0.00382 0.00381 0.62693 D40 1.59463 -0.00006 0.00000 -0.00205 -0.00205 1.59259 D41 -0.31033 -0.00031 0.00000 -0.00430 -0.00430 -0.31463 D42 -2.87205 0.00026 0.00000 0.00175 0.00175 -2.87030 Item Value Threshold Converged? Maximum Force 0.001499 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.015497 0.001800 NO RMS Displacement 0.004930 0.001200 NO Predicted change in Energy=-4.136842D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982897 -1.205730 -0.235637 2 1 0 -1.295961 -2.125256 0.226897 3 1 0 -0.851793 -1.278014 -1.299429 4 6 0 -1.407587 0.000094 0.307552 5 6 0 -0.982875 1.205924 -0.235604 6 1 0 -1.778217 0.000131 1.317637 7 1 0 -1.295730 2.125397 0.227168 8 1 0 -0.851595 1.278354 -1.299355 9 6 0 0.982733 -1.205861 0.235640 10 1 0 1.295678 -2.125429 -0.226890 11 1 0 0.851616 -1.278125 1.299432 12 6 0 1.407586 -0.000095 -0.307550 13 6 0 0.983033 1.205794 0.235601 14 1 0 1.778223 -0.000110 -1.317632 15 1 0 1.296013 2.125222 -0.227174 16 1 0 0.851760 1.278246 1.299352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075860 0.000000 3 H 1.074275 1.801326 0.000000 4 C 1.389039 2.129808 2.127171 0.000000 5 C 2.411654 3.377675 2.705338 1.389037 0.000000 6 H 2.121154 2.437121 3.056297 1.075936 2.121100 7 H 3.377641 4.250653 3.756432 2.129762 1.075856 8 H 2.705441 3.756524 2.556368 2.127258 1.074266 9 C 2.021336 2.457195 2.393142 2.678270 3.146807 10 H 2.457199 2.631067 2.545602 3.480104 4.036062 11 H 2.393139 2.545594 3.107359 2.778789 3.448506 12 C 2.678271 3.480102 2.778794 2.881588 2.678425 13 C 3.146807 4.036060 3.448508 2.678424 2.021591 14 H 3.201252 4.043813 2.924099 3.576397 3.201401 15 H 4.035932 4.999108 4.164711 3.480166 2.457338 16 H 3.448521 4.164936 4.023707 2.778847 2.393158 6 7 8 9 10 6 H 0.000000 7 H 2.436939 0.000000 8 H 3.056327 1.801392 0.000000 9 C 3.201247 4.035932 3.448521 0.000000 10 H 4.043810 4.999109 4.164938 1.075860 0.000000 11 H 2.924088 4.164710 4.023706 1.074275 1.801326 12 C 3.576391 3.480166 2.778850 1.389039 2.129807 13 C 3.201395 2.457336 2.393160 2.411655 3.377675 14 H 4.426388 4.043931 2.924166 2.121154 2.437119 15 H 4.043927 2.631265 2.545383 3.377641 4.250652 16 H 2.924157 2.545379 3.107201 2.705444 3.756526 11 12 13 14 15 11 H 0.000000 12 C 2.127171 0.000000 13 C 2.705339 1.389037 0.000000 14 H 3.056297 1.075936 2.121100 0.000000 15 H 3.756433 2.129761 1.075856 2.436937 0.000000 16 H 2.556371 2.127259 1.074266 3.056327 1.801391 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 -0.977535 1.205822 0.256658 2 1 0 -1.300383 2.125370 -0.199056 3 1 0 -0.823647 1.278096 1.317395 4 6 0 -1.413857 0.000027 -0.277300 5 6 0 -0.977678 -1.205832 0.256625 6 1 0 -1.806060 0.000017 -1.279205 7 1 0 -1.300446 -2.125283 -0.199332 8 1 0 -0.823624 -1.278273 1.317317 9 6 0 0.977537 1.205820 -0.256657 10 1 0 1.300391 2.125366 0.199056 11 1 0 0.823646 1.278095 -1.317393 12 6 0 1.413858 0.000024 0.277299 13 6 0 0.977675 -1.205835 -0.256625 14 1 0 1.806068 0.000013 1.279201 15 1 0 1.300442 -2.125285 0.199334 16 1 0 0.823618 -1.278277 -1.317316 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930285 4.0289093 2.4702829 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7344522216 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_frozen_real_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000632 0.000001 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320429 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091339 -0.000259453 -0.000151892 2 1 -0.000064488 -0.000096518 0.000014801 3 1 0.000069355 0.000020233 0.000025624 4 6 0.000320935 0.000057190 0.000260263 5 6 0.000036057 0.000203220 -0.000121843 6 1 0.000038102 -0.000004653 -0.000046913 7 1 -0.000063711 0.000103272 0.000003434 8 1 0.000061950 -0.000023389 0.000024902 9 6 -0.000091241 -0.000259396 0.000152044 10 1 0.000064250 -0.000096583 -0.000014827 11 1 -0.000069238 0.000020239 -0.000025631 12 6 -0.000320864 0.000057415 -0.000260187 13 6 -0.000035899 0.000203174 0.000121679 14 1 -0.000038299 -0.000004609 0.000046838 15 1 0.000063652 0.000103319 -0.000003387 16 1 -0.000061900 -0.000023462 -0.000024905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320935 RMS 0.000124681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284136 RMS 0.000087929 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04936 0.00823 0.01456 0.01951 0.02395 Eigenvalues --- 0.02402 0.03558 0.04526 0.06034 0.06159 Eigenvalues --- 0.06163 0.06228 0.07042 0.07114 0.07297 Eigenvalues --- 0.07735 0.07998 0.08006 0.08357 0.08553 Eigenvalues --- 0.09252 0.10467 0.11522 0.14744 0.15105 Eigenvalues --- 0.15454 0.16975 0.22075 0.36484 0.36495 Eigenvalues --- 0.36698 0.36701 0.36709 0.36714 0.36869 Eigenvalues --- 0.36874 0.36879 0.36904 0.44385 0.47927 Eigenvalues --- 0.48863 0.48895 Eigenvectors required to have negative eigenvalues: R9 R4 A18 A6 A25 1 -0.62602 0.60989 -0.11285 -0.11285 0.10887 A12 R5 R13 R3 R12 1 0.10886 0.09045 0.09045 -0.08970 -0.08970 RFO step: Lambda0=1.334974451D-08 Lambda=-4.07548437D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083876 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R2 2.03009 -0.00002 0.00000 -0.00004 -0.00004 2.03004 R3 2.62490 0.00028 0.00000 0.00050 0.00050 2.62541 R4 3.81977 -0.00026 0.00000 -0.00115 -0.00115 3.81862 R5 2.62490 0.00023 0.00000 0.00047 0.00047 2.62537 R6 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R7 2.03307 0.00011 0.00000 0.00027 0.00027 2.03335 R8 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R9 3.82025 -0.00022 0.00000 -0.00163 -0.00163 3.81863 R10 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R11 2.03009 -0.00002 0.00000 -0.00004 -0.00004 2.03004 R12 2.62490 0.00028 0.00000 0.00050 0.00050 2.62541 R13 2.62490 0.00023 0.00000 0.00047 0.00047 2.62537 R14 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R15 2.03307 0.00011 0.00000 0.00027 0.00027 2.03335 R16 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 A1 1.98638 -0.00001 0.00000 0.00004 0.00004 1.98643 A2 2.07701 0.00006 0.00000 0.00004 0.00004 2.07705 A3 1.75451 0.00002 0.00000 0.00054 0.00054 1.75505 A4 2.07483 -0.00003 0.00000 0.00018 0.00018 2.07501 A5 1.68323 0.00002 0.00000 -0.00004 -0.00004 1.68319 A6 1.77849 -0.00008 0.00000 -0.00093 -0.00093 1.77756 A7 2.10273 0.00013 0.00000 0.00090 0.00090 2.10363 A8 2.06289 -0.00005 0.00000 -0.00027 -0.00027 2.06261 A9 2.06280 -0.00004 0.00000 -0.00021 -0.00021 2.06259 A10 2.07694 0.00006 0.00000 0.00015 0.00015 2.07709 A11 2.07499 -0.00003 0.00000 0.00005 0.00005 2.07504 A12 1.77842 -0.00008 0.00000 -0.00090 -0.00090 1.77752 A13 1.98651 -0.00001 0.00000 -0.00004 -0.00004 1.98647 A14 1.75441 0.00002 0.00000 0.00054 0.00054 1.75495 A15 1.68300 0.00002 0.00000 0.00010 0.00010 1.68310 A16 1.75451 0.00002 0.00000 0.00054 0.00054 1.75505 A17 1.68323 0.00002 0.00000 -0.00004 -0.00004 1.68319 A18 1.77849 -0.00008 0.00000 -0.00093 -0.00093 1.77756 A19 1.98638 -0.00001 0.00000 0.00004 0.00004 1.98643 A20 2.07700 0.00006 0.00000 0.00004 0.00004 2.07705 A21 2.07483 -0.00003 0.00000 0.00018 0.00018 2.07501 A22 2.10273 0.00013 0.00000 0.00090 0.00090 2.10363 A23 2.06289 -0.00005 0.00000 -0.00027 -0.00027 2.06261 A24 2.06280 -0.00004 0.00000 -0.00021 -0.00021 2.06259 A25 1.77842 -0.00008 0.00000 -0.00090 -0.00090 1.77752 A26 1.75441 0.00002 0.00000 0.00054 0.00054 1.75495 A27 1.68300 0.00002 0.00000 0.00010 0.00010 1.68310 A28 2.07694 0.00006 0.00000 0.00015 0.00016 2.07709 A29 2.07499 -0.00003 0.00000 0.00005 0.00005 2.07504 A30 1.98651 -0.00001 0.00000 -0.00004 -0.00004 1.98647 D1 3.10089 0.00009 0.00000 0.00136 0.00136 3.10225 D2 0.31495 -0.00001 0.00000 0.00012 0.00012 0.31507 D3 -0.62707 0.00013 0.00000 0.00186 0.00186 -0.62521 D4 2.87018 0.00003 0.00000 0.00062 0.00062 2.87080 D5 1.19348 0.00010 0.00000 0.00130 0.00130 1.19478 D6 -1.59245 0.00000 0.00000 0.00005 0.00005 -1.59240 D7 1.03387 0.00000 0.00000 0.00058 0.00058 1.03445 D8 -0.98610 0.00000 0.00000 0.00043 0.00043 -0.98567 D9 -3.10433 0.00004 0.00000 0.00049 0.00049 -3.10384 D10 -0.98611 0.00000 0.00000 0.00043 0.00043 -0.98567 D11 -3.00608 0.00000 0.00000 0.00028 0.00028 -3.00580 D12 1.15888 0.00004 0.00000 0.00034 0.00034 1.15922 D13 -3.10434 0.00004 0.00000 0.00049 0.00049 -3.10384 D14 1.15887 0.00004 0.00000 0.00034 0.00034 1.15922 D15 -0.95935 0.00008 0.00000 0.00041 0.00041 -0.95895 D16 -3.10059 -0.00009 0.00000 -0.00160 -0.00160 -3.10219 D17 0.62693 -0.00012 0.00000 -0.00189 -0.00189 0.62503 D18 -1.19337 -0.00009 0.00000 -0.00147 -0.00148 -1.19485 D19 -0.31463 0.00001 0.00000 -0.00037 -0.00037 -0.31501 D20 -2.87031 -0.00002 0.00000 -0.00066 -0.00066 -2.87097 D21 1.59258 0.00001 0.00000 -0.00024 -0.00024 1.59233 D22 0.95920 -0.00008 0.00000 -0.00008 -0.00008 0.95912 D23 3.10405 -0.00004 0.00000 -0.00004 -0.00004 3.10401 D24 -1.15911 -0.00004 0.00000 0.00006 0.00006 -1.15905 D25 3.10405 -0.00004 0.00000 -0.00004 -0.00004 3.10401 D26 -1.03429 0.00001 0.00000 0.00001 0.00001 -1.03428 D27 0.98574 0.00001 0.00000 0.00011 0.00011 0.98585 D28 -1.15911 -0.00004 0.00000 0.00006 0.00006 -1.15905 D29 0.98574 0.00001 0.00000 0.00011 0.00011 0.98585 D30 3.00577 0.00001 0.00000 0.00021 0.00021 3.00598 D31 1.19348 0.00010 0.00000 0.00130 0.00130 1.19478 D32 -1.59246 0.00000 0.00000 0.00006 0.00006 -1.59240 D33 3.10089 0.00009 0.00000 0.00136 0.00136 3.10225 D34 0.31495 -0.00001 0.00000 0.00012 0.00012 0.31507 D35 -0.62707 0.00013 0.00000 0.00186 0.00186 -0.62521 D36 2.87017 0.00003 0.00000 0.00062 0.00062 2.87079 D37 -1.19337 -0.00009 0.00000 -0.00148 -0.00148 -1.19485 D38 -3.10059 -0.00009 0.00000 -0.00160 -0.00160 -3.10219 D39 0.62693 -0.00012 0.00000 -0.00190 -0.00190 0.62503 D40 1.59259 0.00001 0.00000 -0.00025 -0.00025 1.59234 D41 -0.31463 0.00001 0.00000 -0.00038 -0.00038 -0.31501 D42 -2.87030 -0.00002 0.00000 -0.00067 -0.00067 -2.87097 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.003378 0.001800 NO RMS Displacement 0.000839 0.001200 YES Predicted change in Energy=-2.032059D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982557 -1.206271 -0.235747 2 1 0 -1.296356 -2.125674 0.226865 3 1 0 -0.851217 -1.278702 -1.299476 4 6 0 -1.406171 0.000149 0.307643 5 6 0 -0.982379 1.206449 -0.235824 6 1 0 -1.776434 0.000226 1.317783 7 1 0 -1.295970 2.125955 0.226720 8 1 0 -0.850862 1.278766 -1.299531 9 6 0 0.982394 -1.206401 0.235751 10 1 0 1.296072 -2.125847 -0.226858 11 1 0 0.851042 -1.278813 1.299480 12 6 0 1.406169 -0.000039 -0.307641 13 6 0 0.982538 1.206319 0.235821 14 1 0 1.776435 -0.000015 -1.317780 15 1 0 1.296253 2.125781 -0.226725 16 1 0 0.851028 1.278657 1.299528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076003 0.000000 3 H 1.074252 1.801452 0.000000 4 C 1.389306 2.130190 2.127502 0.000000 5 C 2.412719 3.378714 2.706388 1.389285 0.000000 6 H 2.121162 2.437217 3.056424 1.075861 2.121130 7 H 3.378732 4.251629 3.757495 2.130197 1.076001 8 H 2.706360 3.757467 2.557468 2.127495 1.074244 9 C 2.020727 2.457202 2.392546 2.676971 3.147151 10 H 2.457203 2.631833 2.545391 3.479607 4.036783 11 H 2.392545 2.545387 3.106809 2.777498 3.448930 12 C 2.676971 3.479607 2.777501 2.878859 2.676926 13 C 3.147151 4.036782 3.448931 2.676926 2.020730 14 H 3.199670 4.043068 2.922317 3.573651 3.199569 15 H 4.036784 5.000223 4.165684 3.479505 2.457116 16 H 3.448763 4.165493 4.023996 2.777295 2.392468 6 7 8 9 10 6 H 0.000000 7 H 2.437209 0.000000 8 H 3.056416 1.801470 0.000000 9 C 3.199667 4.036783 3.448763 0.000000 10 H 4.043067 5.000224 4.165494 1.076003 0.000000 11 H 2.922312 4.165684 4.023996 1.074252 1.801452 12 C 3.573649 3.479504 2.777296 1.389306 2.130190 13 C 3.199567 2.457115 2.392469 2.412720 3.378714 14 H 4.423694 4.042883 2.922037 2.121162 2.437216 15 H 4.042882 2.631584 2.545279 3.378732 4.251629 16 H 2.922033 2.545277 3.106692 2.706361 3.757468 11 12 13 14 15 11 H 0.000000 12 C 2.127503 0.000000 13 C 2.706389 1.389285 0.000000 14 H 3.056424 1.075861 2.121130 0.000000 15 H 3.757496 2.130197 1.076001 2.437208 0.000000 16 H 2.557469 2.127495 1.074244 3.056416 1.801470 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 -0.977223 1.206370 0.256653 2 1 0 -1.300757 2.125795 -0.199160 3 1 0 -0.823217 1.278791 1.317339 4 6 0 -1.412412 -0.000021 -0.277577 5 6 0 -0.977205 -1.206349 0.256726 6 1 0 -1.804139 -0.000071 -1.279588 7 1 0 -1.300653 -2.125834 -0.199023 8 1 0 -0.823031 -1.278676 1.317386 9 6 0 0.977223 1.206370 -0.256652 10 1 0 1.300759 2.125795 0.199160 11 1 0 0.823215 1.278792 -1.317338 12 6 0 1.412413 -0.000021 0.277576 13 6 0 0.977204 -1.206350 -0.256726 14 1 0 1.804142 -0.000071 1.279587 15 1 0 1.300653 -2.125834 0.199023 16 1 0 0.823030 -1.278678 -1.317385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895889 4.0334895 2.4711709 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7452872885 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_frozen_real_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000058 -0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322325 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038902 0.000047884 0.000008675 2 1 -0.000016028 0.000015075 -0.000003056 3 1 0.000010300 0.000025772 0.000008012 4 6 -0.000023171 0.000003120 0.000017494 5 6 0.000029901 -0.000050983 0.000010342 6 1 0.000004832 -0.000001763 0.000000526 7 1 -0.000021892 -0.000015720 -0.000005341 8 1 0.000002949 -0.000023402 0.000002944 9 6 -0.000038837 0.000047953 -0.000008705 10 1 0.000015943 0.000015058 0.000003056 11 1 -0.000010222 0.000025803 -0.000008003 12 6 0.000023161 0.000003101 -0.000017436 13 6 -0.000029860 -0.000050976 -0.000010382 14 1 -0.000004897 -0.000001771 -0.000000563 15 1 0.000021838 -0.000015724 0.000005356 16 1 -0.000002919 -0.000023430 -0.000002920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050983 RMS 0.000021414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071868 RMS 0.000020640 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04908 0.00762 0.01163 0.02105 0.02401 Eigenvalues --- 0.02493 0.03557 0.04529 0.05195 0.06037 Eigenvalues --- 0.06168 0.06230 0.07046 0.07106 0.07319 Eigenvalues --- 0.07738 0.07992 0.08000 0.08348 0.08555 Eigenvalues --- 0.09248 0.10278 0.11517 0.14752 0.15111 Eigenvalues --- 0.16389 0.16975 0.22075 0.36484 0.36493 Eigenvalues --- 0.36698 0.36703 0.36709 0.36762 0.36869 Eigenvalues --- 0.36875 0.36879 0.36899 0.44376 0.47931 Eigenvalues --- 0.48863 0.49754 Eigenvectors required to have negative eigenvalues: R9 R4 A25 A12 A18 1 -0.62818 0.60712 0.11136 0.11135 -0.11057 A6 R3 R12 R5 R13 1 -0.11057 -0.09134 -0.09134 0.08885 0.08885 RFO step: Lambda0=2.743579804D-09 Lambda=-3.47437538D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041914 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R2 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R3 2.62541 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R4 3.81862 -0.00003 0.00000 -0.00029 -0.00029 3.81833 R5 2.62537 -0.00007 0.00000 -0.00016 -0.00016 2.62521 R6 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R7 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03001 R9 3.81863 -0.00001 0.00000 -0.00045 -0.00045 3.81817 R10 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R11 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R12 2.62541 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R13 2.62537 -0.00007 0.00000 -0.00016 -0.00016 2.62521 R14 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R15 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R16 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03001 A1 1.98643 0.00001 0.00000 0.00016 0.00016 1.98659 A2 2.07705 -0.00003 0.00000 -0.00011 -0.00011 2.07694 A3 1.75505 0.00001 0.00000 0.00027 0.00027 1.75531 A4 2.07501 0.00001 0.00000 -0.00011 -0.00011 2.07490 A5 1.68319 -0.00002 0.00000 -0.00014 -0.00014 1.68304 A6 1.77756 0.00002 0.00000 0.00000 0.00000 1.77756 A7 2.10363 -0.00004 0.00000 -0.00052 -0.00052 2.10311 A8 2.06261 0.00001 0.00000 0.00026 0.00026 2.06287 A9 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A10 2.07709 -0.00003 0.00000 -0.00007 -0.00007 2.07702 A11 2.07504 0.00001 0.00000 -0.00020 -0.00020 2.07484 A12 1.77752 0.00001 0.00000 -0.00003 -0.00003 1.77749 A13 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A14 1.75495 0.00002 0.00000 0.00033 0.00033 1.75528 A15 1.68310 -0.00001 0.00000 0.00000 0.00000 1.68310 A16 1.75505 0.00001 0.00000 0.00026 0.00026 1.75532 A17 1.68319 -0.00002 0.00000 -0.00014 -0.00014 1.68304 A18 1.77756 0.00002 0.00000 0.00000 0.00000 1.77756 A19 1.98643 0.00001 0.00000 0.00016 0.00016 1.98659 A20 2.07705 -0.00003 0.00000 -0.00011 -0.00011 2.07694 A21 2.07501 0.00001 0.00000 -0.00011 -0.00011 2.07490 A22 2.10363 -0.00004 0.00000 -0.00052 -0.00052 2.10311 A23 2.06261 0.00001 0.00000 0.00026 0.00026 2.06287 A24 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A25 1.77752 0.00001 0.00000 -0.00004 -0.00004 1.77749 A26 1.75495 0.00002 0.00000 0.00033 0.00033 1.75528 A27 1.68310 -0.00001 0.00000 0.00000 0.00000 1.68310 A28 2.07709 -0.00003 0.00000 -0.00007 -0.00007 2.07702 A29 2.07504 0.00001 0.00000 -0.00020 -0.00020 2.07484 A30 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 D1 3.10225 0.00001 0.00000 0.00047 0.00047 3.10272 D2 0.31507 0.00001 0.00000 0.00036 0.00036 0.31542 D3 -0.62521 0.00000 0.00000 0.00040 0.00040 -0.62481 D4 2.87080 0.00000 0.00000 0.00028 0.00028 2.87108 D5 1.19478 -0.00001 0.00000 0.00019 0.00019 1.19498 D6 -1.59240 0.00000 0.00000 0.00008 0.00008 -1.59232 D7 1.03445 0.00001 0.00000 -0.00039 -0.00039 1.03406 D8 -0.98567 -0.00001 0.00000 -0.00058 -0.00058 -0.98625 D9 -3.10384 -0.00001 0.00000 -0.00041 -0.00041 -3.10425 D10 -0.98567 -0.00001 0.00000 -0.00058 -0.00058 -0.98625 D11 -3.00580 -0.00002 0.00000 -0.00076 -0.00076 -3.00656 D12 1.15922 -0.00002 0.00000 -0.00060 -0.00060 1.15862 D13 -3.10384 -0.00001 0.00000 -0.00041 -0.00041 -3.10425 D14 1.15922 -0.00002 0.00000 -0.00060 -0.00060 1.15862 D15 -0.95895 -0.00003 0.00000 -0.00044 -0.00044 -0.95938 D16 -3.10219 -0.00001 0.00000 -0.00070 -0.00069 -3.10289 D17 0.62503 0.00001 0.00000 -0.00044 -0.00044 0.62459 D18 -1.19485 0.00001 0.00000 -0.00034 -0.00034 -1.19519 D19 -0.31501 -0.00001 0.00000 -0.00058 -0.00058 -0.31559 D20 -2.87097 0.00000 0.00000 -0.00032 -0.00032 -2.87129 D21 1.59233 0.00001 0.00000 -0.00023 -0.00023 1.59210 D22 0.95912 0.00003 0.00000 0.00074 0.00074 0.95985 D23 3.10401 0.00001 0.00000 0.00077 0.00077 3.10478 D24 -1.15905 0.00002 0.00000 0.00095 0.00095 -1.15809 D25 3.10401 0.00001 0.00000 0.00077 0.00077 3.10478 D26 -1.03428 -0.00001 0.00000 0.00080 0.00080 -1.03349 D27 0.98585 0.00001 0.00000 0.00098 0.00098 0.98683 D28 -1.15905 0.00002 0.00000 0.00095 0.00095 -1.15809 D29 0.98585 0.00001 0.00000 0.00098 0.00098 0.98683 D30 3.00598 0.00002 0.00000 0.00117 0.00117 3.00715 D31 1.19478 -0.00001 0.00000 0.00020 0.00020 1.19497 D32 -1.59240 0.00000 0.00000 0.00008 0.00008 -1.59232 D33 3.10225 0.00001 0.00000 0.00047 0.00047 3.10272 D34 0.31507 0.00001 0.00000 0.00036 0.00036 0.31542 D35 -0.62521 0.00000 0.00000 0.00040 0.00040 -0.62481 D36 2.87079 0.00000 0.00000 0.00029 0.00029 2.87108 D37 -1.19485 0.00001 0.00000 -0.00035 -0.00035 -1.19519 D38 -3.10219 -0.00001 0.00000 -0.00070 -0.00070 -3.10289 D39 0.62503 0.00001 0.00000 -0.00044 -0.00044 0.62459 D40 1.59234 0.00001 0.00000 -0.00023 -0.00023 1.59210 D41 -0.31501 -0.00001 0.00000 -0.00058 -0.00058 -0.31559 D42 -2.87097 0.00000 0.00000 -0.00033 -0.00033 -2.87129 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001665 0.001800 YES RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-1.723531D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,9) 2.0207 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3893 -DE/DX = -0.0001 ! ! R6 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R7 R(5,7) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(5,13) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0743 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.3893 -DE/DX = -0.0001 ! ! R14 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R15 R(13,15) 1.076 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8139 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0061 -DE/DX = 0.0 ! ! A3 A(2,1,9) 100.5569 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8894 -DE/DX = 0.0 ! ! A5 A(3,1,9) 96.4395 -DE/DX = 0.0 ! ! A6 A(4,1,9) 101.8464 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.5291 -DE/DX = 0.0 ! ! A8 A(1,4,6) 118.179 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1778 -DE/DX = 0.0 ! ! A10 A(4,5,7) 119.0086 -DE/DX = 0.0 ! ! A11 A(4,5,8) 118.891 -DE/DX = 0.0 ! ! A12 A(4,5,13) 101.8446 -DE/DX = 0.0 ! ! A13 A(7,5,8) 113.8166 -DE/DX = 0.0 ! ! A14 A(7,5,13) 100.5511 -DE/DX = 0.0 ! ! A15 A(8,5,13) 96.4347 -DE/DX = 0.0 ! ! A16 A(1,9,10) 100.557 -DE/DX = 0.0 ! ! A17 A(1,9,11) 96.4394 -DE/DX = 0.0 ! ! A18 A(1,9,12) 101.8465 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8139 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.006 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8894 -DE/DX = 0.0 ! ! A22 A(9,12,13) 120.5291 -DE/DX = 0.0 ! ! A23 A(9,12,14) 118.1791 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1778 -DE/DX = 0.0 ! ! A25 A(5,13,12) 101.8446 -DE/DX = 0.0 ! ! A26 A(5,13,15) 100.5512 -DE/DX = 0.0 ! ! A27 A(5,13,16) 96.4347 -DE/DX = 0.0 ! ! A28 A(12,13,15) 119.0086 -DE/DX = 0.0 ! ! A29 A(12,13,16) 118.8911 -DE/DX = 0.0 ! ! A30 A(15,13,16) 113.8166 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.7457 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 18.0521 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -35.8219 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 164.4844 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) 68.4559 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) -91.2377 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 59.2697 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.475 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -177.8369 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.475 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -172.2197 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 66.4184 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -177.8369 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 66.4184 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.9436 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) -177.7425 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) 35.8117 -DE/DX = 0.0 ! ! D18 D(1,4,5,13) -68.4599 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) -18.0486 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) -164.4944 -DE/DX = 0.0 ! ! D21 D(6,4,5,13) 91.234 -DE/DX = 0.0 ! ! D22 D(4,5,13,12) 54.9533 -DE/DX = 0.0 ! ! D23 D(4,5,13,15) 177.8466 -DE/DX = 0.0 ! ! D24 D(4,5,13,16) -66.4084 -DE/DX = 0.0 ! ! D25 D(7,5,13,12) 177.8466 -DE/DX = 0.0 ! ! D26 D(7,5,13,15) -59.2601 -DE/DX = 0.0 ! ! D27 D(7,5,13,16) 56.4849 -DE/DX = 0.0 ! ! D28 D(8,5,13,12) -66.4084 -DE/DX = 0.0 ! ! D29 D(8,5,13,15) 56.4849 -DE/DX = 0.0 ! ! D30 D(8,5,13,16) 172.2298 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) 68.4558 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) -91.2379 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 177.7457 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 18.052 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -35.8219 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 164.4844 -DE/DX = 0.0 ! ! D37 D(9,12,13,5) -68.4598 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) -177.7425 -DE/DX = 0.0 ! ! D39 D(9,12,13,16) 35.8118 -DE/DX = 0.0 ! ! D40 D(14,12,13,5) 91.2342 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) -18.0485 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) -164.4943 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982557 -1.206271 -0.235747 2 1 0 -1.296356 -2.125674 0.226865 3 1 0 -0.851217 -1.278702 -1.299476 4 6 0 -1.406171 0.000149 0.307643 5 6 0 -0.982379 1.206449 -0.235824 6 1 0 -1.776434 0.000226 1.317783 7 1 0 -1.295970 2.125955 0.226720 8 1 0 -0.850862 1.278766 -1.299531 9 6 0 0.982394 -1.206401 0.235751 10 1 0 1.296072 -2.125847 -0.226858 11 1 0 0.851042 -1.278813 1.299480 12 6 0 1.406169 -0.000039 -0.307641 13 6 0 0.982538 1.206319 0.235821 14 1 0 1.776435 -0.000015 -1.317780 15 1 0 1.296253 2.125781 -0.226725 16 1 0 0.851028 1.278657 1.299528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076003 0.000000 3 H 1.074252 1.801452 0.000000 4 C 1.389306 2.130190 2.127502 0.000000 5 C 2.412719 3.378714 2.706388 1.389285 0.000000 6 H 2.121162 2.437217 3.056424 1.075861 2.121130 7 H 3.378732 4.251629 3.757495 2.130197 1.076001 8 H 2.706360 3.757467 2.557468 2.127495 1.074244 9 C 2.020727 2.457202 2.392546 2.676971 3.147151 10 H 2.457203 2.631833 2.545391 3.479607 4.036783 11 H 2.392545 2.545387 3.106809 2.777498 3.448930 12 C 2.676971 3.479607 2.777501 2.878859 2.676926 13 C 3.147151 4.036782 3.448931 2.676926 2.020730 14 H 3.199670 4.043068 2.922317 3.573651 3.199569 15 H 4.036784 5.000223 4.165684 3.479505 2.457116 16 H 3.448763 4.165493 4.023996 2.777295 2.392468 6 7 8 9 10 6 H 0.000000 7 H 2.437209 0.000000 8 H 3.056416 1.801470 0.000000 9 C 3.199667 4.036783 3.448763 0.000000 10 H 4.043067 5.000224 4.165494 1.076003 0.000000 11 H 2.922312 4.165684 4.023996 1.074252 1.801452 12 C 3.573649 3.479504 2.777296 1.389306 2.130190 13 C 3.199567 2.457115 2.392469 2.412720 3.378714 14 H 4.423694 4.042883 2.922037 2.121162 2.437216 15 H 4.042882 2.631584 2.545279 3.378732 4.251629 16 H 2.922033 2.545277 3.106692 2.706361 3.757468 11 12 13 14 15 11 H 0.000000 12 C 2.127503 0.000000 13 C 2.706389 1.389285 0.000000 14 H 3.056424 1.075861 2.121130 0.000000 15 H 3.757496 2.130197 1.076001 2.437208 0.000000 16 H 2.557469 2.127495 1.074244 3.056416 1.801470 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 -0.977223 1.206370 0.256653 2 1 0 -1.300757 2.125795 -0.199160 3 1 0 -0.823217 1.278791 1.317339 4 6 0 -1.412412 -0.000021 -0.277577 5 6 0 -0.977205 -1.206349 0.256726 6 1 0 -1.804139 -0.000071 -1.279588 7 1 0 -1.300653 -2.125834 -0.199023 8 1 0 -0.823031 -1.278676 1.317386 9 6 0 0.977223 1.206370 -0.256652 10 1 0 1.300759 2.125795 0.199160 11 1 0 0.823215 1.278792 -1.317338 12 6 0 1.412413 -0.000021 0.277576 13 6 0 0.977204 -1.206350 -0.256726 14 1 0 1.804142 -0.000071 1.279587 15 1 0 1.300653 -2.125834 0.199023 16 1 0 0.823030 -1.278678 -1.317385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895889 4.0334895 2.4711709 ********************************************************************** 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 -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20667 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12138 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372903 0.387630 0.397061 0.438468 -0.112721 -0.042395 2 H 0.387630 0.471790 -0.024087 -0.044487 0.003382 -0.002380 3 H 0.397061 -0.024087 0.474379 -0.049699 0.000558 0.002274 4 C 0.438468 -0.044487 -0.049699 5.303584 0.438497 0.407693 5 C -0.112721 0.003382 0.000558 0.438497 5.372962 -0.042400 6 H -0.042395 -0.002380 0.002274 0.407693 -0.042400 0.468773 7 H 0.003382 -0.000062 -0.000042 -0.044485 0.387631 -0.002379 8 H 0.000559 -0.000042 0.001850 -0.049698 0.397064 0.002274 9 C 0.093370 -0.010548 -0.020977 -0.055771 -0.018447 0.000219 10 H -0.010547 -0.000291 -0.000563 0.001084 0.000187 -0.000016 11 H -0.020977 -0.000563 0.000957 -0.006375 0.000460 0.000397 12 C -0.055771 0.001084 -0.006375 -0.052703 -0.055777 0.000010 13 C -0.018447 0.000187 0.000460 -0.055777 0.093306 0.000218 14 H 0.000219 -0.000016 0.000397 0.000010 0.000218 0.000004 15 H 0.000187 0.000000 -0.000011 0.001084 -0.010549 -0.000016 16 H 0.000460 -0.000011 -0.000005 -0.006378 -0.020981 0.000397 7 8 9 10 11 12 1 C 0.003382 0.000559 0.093370 -0.010547 -0.020977 -0.055771 2 H -0.000062 -0.000042 -0.010548 -0.000291 -0.000563 0.001084 3 H -0.000042 0.001850 -0.020977 -0.000563 0.000957 -0.006375 4 C -0.044485 -0.049698 -0.055771 0.001084 -0.006375 -0.052703 5 C 0.387631 0.397064 -0.018447 0.000187 0.000460 -0.055777 6 H -0.002379 0.002274 0.000219 -0.000016 0.000397 0.000010 7 H 0.471776 -0.024084 0.000187 0.000000 -0.000011 0.001084 8 H -0.024084 0.474366 0.000460 -0.000011 -0.000005 -0.006378 9 C 0.000187 0.000460 5.372903 0.387630 0.397061 0.438468 10 H 0.000000 -0.000011 0.387630 0.471790 -0.024087 -0.044487 11 H -0.000011 -0.000005 0.397061 -0.024087 0.474379 -0.049699 12 C 0.001084 -0.006378 0.438468 -0.044487 -0.049699 5.303584 13 C -0.010549 -0.020980 -0.112721 0.003382 0.000558 0.438497 14 H -0.000016 0.000397 -0.042395 -0.002380 0.002274 0.407693 15 H -0.000292 -0.000563 0.003382 -0.000062 -0.000042 -0.044485 16 H -0.000563 0.000958 0.000559 -0.000042 0.001850 -0.049698 13 14 15 16 1 C -0.018447 0.000219 0.000187 0.000460 2 H 0.000187 -0.000016 0.000000 -0.000011 3 H 0.000460 0.000397 -0.000011 -0.000005 4 C -0.055777 0.000010 0.001084 -0.006378 5 C 0.093306 0.000218 -0.010549 -0.020981 6 H 0.000218 0.000004 -0.000016 0.000397 7 H -0.010549 -0.000016 -0.000292 -0.000563 8 H -0.020980 0.000397 -0.000563 0.000958 9 C -0.112721 -0.042395 0.003382 0.000559 10 H 0.003382 -0.002380 -0.000062 -0.000042 11 H 0.000558 0.002274 -0.000042 0.001850 12 C 0.438497 0.407693 -0.044485 -0.049698 13 C 5.372962 -0.042400 0.387631 0.397064 14 H -0.042400 0.468773 -0.002379 0.002274 15 H 0.387631 -0.002379 0.471776 -0.024084 16 H 0.397064 0.002274 -0.024084 0.474366 Mulliken charges: 1 1 C -0.433379 2 H 0.218413 3 H 0.223822 4 C -0.225049 5 C -0.433390 6 H 0.207328 7 H 0.218423 8 H 0.223832 9 C -0.433379 10 H 0.218413 11 H 0.223822 12 C -0.225049 13 C -0.433390 14 H 0.207328 15 H 0.218423 16 H 0.223832 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008857 4 C -0.017721 5 C 0.008865 9 C 0.008856 12 C -0.017721 13 C 0.008865 Electronic spatial extent (au): = 569.9651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3773 YY= -35.6387 ZZ= -36.8762 XY= 0.0000 XZ= 2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4133 YY= 3.3254 ZZ= 2.0879 XY= 0.0000 XZ= 2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0017 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0010 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6957 YYYY= -308.3052 ZZZZ= -86.4890 XXXY= 0.0000 XXXZ= 13.2319 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6497 ZZZY= 0.0000 XXYY= -111.5103 XXZZ= -73.4665 YYZZ= -68.8258 XXYZ= 0.0000 YYXZ= 4.0258 ZZXY= 0.0000 N-N= 2.317452872885D+02 E-N=-1.001830571931D+03 KE= 2.312257304415D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RHF|3-21G|C6H10|KK2311|28-Nov-2013| 0||# opt=(ts,modredundant) hf/3-21g geom=connectivity||KK_frozen_real_ allyl_derivative||0,1|C,-0.9825567722,-1.2062705873,-0.2357466073|H,-1 .2963558291,-2.1256740383,0.2268649937|H,-0.8512171476,-1.2787019083,- 1.2994763207|C,-1.4061707393,0.0001494872,0.3076427977|C,-0.9823794322 ,1.206448892,-0.2358239376|H,-1.7764340124,0.0002257049,1.3177826345|H ,-1.2959704439,2.1259548765,0.2267201075|H,-0.8508615055,1.2787655993, -1.2995309524|C,0.9823935775,-1.2064011643,0.2357507024|H,1.2960716279 ,-2.1258472804,-0.226858248|H,0.8510424892,-1.2788127621,1.2994803309| C,1.4061691827,-0.0000388557,-0.3076410871|C,0.982537976,1.2063187128, 0.2358214456|H,1.7764354157,-0.0000147331,-1.3177798118|H,1.2962526813 ,2.1257812166,-0.2267252712|H,0.8510284418,1.2786567001,1.2995280139|| Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=2.264e-009|RMS F=2.141e-005|Dipole=0.0000003,0.0000753,-0.0000002|Quadrupole=-4.08629 63,2.4723417,1.6139546,0.0004349,-1.3847338,0.0000909|PG=C01 [X(C6H10) ]||@ THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 12:14:08 2013.