Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7456. 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 21-Jan-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC_fopt.chk Default route: MaxDisk=10GB -------------------------------------- # opt freq rhf/3-21g geom=connectivity -------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- Boat_TS_IRC_fopt ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.12976 1.02173 0.10618 C 1.44981 0.03964 -0.44665 C 0.76126 -1.05004 0.34114 C -0.79387 -1.12299 0.1258 C -1.39019 0.14895 -0.42914 C -2.1539 0.98568 0.23919 H 1.19178 -2.01143 0.07599 H 0.96019 -0.88843 1.3942 H -1.01829 -1.93666 -0.55731 H 2.61437 1.77881 -0.4805 H 2.22694 1.1107 1.17279 H -1.2625 -1.3626 1.07344 H 1.37212 -0.01945 -1.51863 H -1.15579 0.36025 -1.45742 H -2.41511 0.82059 1.26863 H -2.54797 1.87476 -0.2154 Add virtual bond connecting atoms C4 and C3 Dist= 2.97D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3162 estimate D2E/DX2 ! ! R2 R(1,10) 1.0734 estimate D2E/DX2 ! ! R3 R(1,11) 1.0747 estimate D2E/DX2 ! ! R4 R(2,3) 1.5107 estimate D2E/DX2 ! ! R5 R(2,13) 1.0764 estimate D2E/DX2 ! ! R6 R(3,4) 1.5717 estimate D2E/DX2 ! ! R7 R(3,7) 1.0862 estimate D2E/DX2 ! ! R8 R(3,8) 1.0838 estimate D2E/DX2 ! ! R9 R(4,5) 1.5104 estimate D2E/DX2 ! ! R10 R(4,9) 1.0858 estimate D2E/DX2 ! ! R11 R(4,12) 1.084 estimate D2E/DX2 ! ! R12 R(5,6) 1.3153 estimate D2E/DX2 ! ! R13 R(5,14) 1.0756 estimate D2E/DX2 ! ! R14 R(6,15) 1.0748 estimate D2E/DX2 ! ! R15 R(6,16) 1.0735 estimate D2E/DX2 ! ! A1 A(2,1,10) 121.9997 estimate D2E/DX2 ! ! A2 A(2,1,11) 121.6903 estimate D2E/DX2 ! ! A3 A(10,1,11) 116.3096 estimate D2E/DX2 ! ! A4 A(1,2,3) 123.6857 estimate D2E/DX2 ! ! A5 A(1,2,13) 119.7704 estimate D2E/DX2 ! ! A6 A(3,2,13) 116.5413 estimate D2E/DX2 ! ! A7 A(2,3,4) 114.3952 estimate D2E/DX2 ! ! A8 A(2,3,7) 109.2975 estimate D2E/DX2 ! ! A9 A(2,3,8) 108.3895 estimate D2E/DX2 ! ! A10 A(4,3,7) 108.5205 estimate D2E/DX2 ! ! A11 A(4,3,8) 108.7632 estimate D2E/DX2 ! ! A12 A(7,3,8) 107.242 estimate D2E/DX2 ! ! A13 A(3,4,5) 113.6972 estimate D2E/DX2 ! ! A14 A(3,4,9) 108.9943 estimate D2E/DX2 ! ! A15 A(3,4,12) 108.5569 estimate D2E/DX2 ! ! A16 A(5,4,9) 108.5596 estimate D2E/DX2 ! ! A17 A(5,4,12) 109.6735 estimate D2E/DX2 ! ! A18 A(9,4,12) 107.1565 estimate D2E/DX2 ! ! A19 A(4,5,6) 125.3277 estimate D2E/DX2 ! ! A20 A(4,5,14) 115.5077 estimate D2E/DX2 ! ! A21 A(6,5,14) 119.1644 estimate D2E/DX2 ! ! A22 A(5,6,15) 122.0098 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.6574 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.3325 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 179.5772 estimate D2E/DX2 ! ! D2 D(10,1,2,13) 0.1918 estimate D2E/DX2 ! ! D3 D(11,1,2,3) -0.6358 estimate D2E/DX2 ! ! D4 D(11,1,2,13) 179.9788 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 119.5946 estimate D2E/DX2 ! ! D6 D(1,2,3,7) -118.5117 estimate D2E/DX2 ! ! D7 D(1,2,3,8) -1.9373 estimate D2E/DX2 ! ! D8 D(13,2,3,4) -61.0018 estimate D2E/DX2 ! ! D9 D(13,2,3,7) 60.8919 estimate D2E/DX2 ! ! D10 D(13,2,3,8) 177.4664 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -19.7083 estimate D2E/DX2 ! ! D12 D(2,3,4,9) 101.5366 estimate D2E/DX2 ! ! D13 D(2,3,4,12) -142.0636 estimate D2E/DX2 ! ! D14 D(7,3,4,5) -142.0262 estimate D2E/DX2 ! ! D15 D(7,3,4,9) -20.7813 estimate D2E/DX2 ! ! D16 D(7,3,4,12) 95.6185 estimate D2E/DX2 ! ! D17 D(8,3,4,5) 101.618 estimate D2E/DX2 ! ! D18 D(8,3,4,9) -137.1371 estimate D2E/DX2 ! ! D19 D(8,3,4,12) -20.7372 estimate D2E/DX2 ! ! D20 D(3,4,5,6) -108.9805 estimate D2E/DX2 ! ! D21 D(3,4,5,14) 71.163 estimate D2E/DX2 ! ! D22 D(9,4,5,6) 129.5322 estimate D2E/DX2 ! ! D23 D(9,4,5,14) -50.3243 estimate D2E/DX2 ! ! D24 D(12,4,5,6) 12.7566 estimate D2E/DX2 ! ! D25 D(12,4,5,14) -167.0999 estimate D2E/DX2 ! ! D26 D(4,5,6,15) 0.2809 estimate D2E/DX2 ! ! D27 D(4,5,6,16) -179.9381 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -179.8674 estimate D2E/DX2 ! ! D29 D(14,5,6,16) -0.0864 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.129757 1.021732 0.106184 2 6 0 1.449815 0.039638 -0.446648 3 6 0 0.761263 -1.050042 0.341140 4 6 0 -0.793872 -1.122988 0.125803 5 6 0 -1.390190 0.148950 -0.429140 6 6 0 -2.153896 0.985676 0.239185 7 1 0 1.191779 -2.011430 0.075988 8 1 0 0.960186 -0.888432 1.394198 9 1 0 -1.018288 -1.936658 -0.557307 10 1 0 2.614370 1.778813 -0.480501 11 1 0 2.226945 1.110700 1.172786 12 1 0 -1.262496 -1.362601 1.073444 13 1 0 1.372122 -0.019448 -1.518626 14 1 0 -1.155793 0.360248 -1.457420 15 1 0 -2.415110 0.820586 1.268632 16 1 0 -2.547969 1.874756 -0.215402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316227 0.000000 3 C 2.494038 1.510667 0.000000 4 C 3.625991 2.591048 1.571666 0.000000 5 C 3.665835 2.842161 2.580632 1.510425 0.000000 6 C 4.285869 3.788415 3.557063 2.511769 1.315301 7 H 3.175025 2.132278 1.086240 2.175918 3.404256 8 H 2.583719 2.118906 1.083798 2.177282 3.150395 9 H 4.370638 3.163783 2.181765 1.085846 2.122380 10 H 1.073416 2.093338 3.480161 4.517097 4.323840 11 H 1.074710 2.091332 2.740194 3.900111 4.071215 12 H 4.257700 3.410804 2.174755 1.083995 2.135147 13 H 2.073180 1.076413 2.212239 2.934872 2.974172 14 H 3.698278 2.813120 2.983093 2.199448 1.075615 15 H 4.695483 4.299966 3.801162 2.777040 2.093798 16 H 4.765731 4.404930 4.451426 3.489949 2.089149 6 7 8 9 10 6 C 0.000000 7 H 4.494755 0.000000 8 H 3.813639 1.747122 0.000000 9 H 3.234817 2.300228 2.970103 0.000000 10 H 4.887063 4.086489 3.655820 5.196810 0.000000 11 H 4.480961 3.467309 2.377021 4.776102 1.824783 12 H 2.646694 2.727519 2.295219 1.746004 5.226215 13 H 4.066076 2.557990 3.067470 3.211524 2.419634 14 H 2.065391 3.672505 3.764080 2.470807 4.144977 15 H 1.074825 4.738392 3.785384 3.589925 5.410484 16 H 1.073501 5.401209 4.746912 4.121128 5.170032 11 12 13 14 15 11 H 0.000000 12 H 4.278233 0.000000 13 H 3.041654 3.932442 0.000000 14 H 4.350182 3.063474 2.557004 0.000000 15 H 4.652099 2.476474 4.776776 3.037952 0.000000 16 H 5.030969 3.714034 4.544614 2.403018 1.825181 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 2.133230 -0.998378 -0.222686 2 6 0 1.458894 -0.070142 0.422372 3 6 0 0.749515 1.076283 -0.259249 4 6 0 -0.801540 1.120455 -0.009423 5 6 0 -1.380301 -0.197142 0.449222 6 6 0 -2.152322 -0.980870 -0.271730 7 1 0 1.179974 2.015344 0.076590 8 1 0 0.928936 1.003817 -1.325633 9 1 0 -1.017037 1.873191 0.742915 10 1 0 2.633072 -1.798101 0.289977 11 1 0 2.210291 -0.998032 -1.294630 12 1 0 -1.289621 1.434505 -0.924953 13 1 0 1.401586 -0.100578 1.496827 14 1 0 -1.124994 -0.491264 1.451848 15 1 0 -2.434219 -0.732884 -1.278848 16 1 0 -2.532842 -1.907232 0.114875 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5969322 2.2611734 1.8173137 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 219.0745500566 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= 8.59D-03 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=4722961. 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) = -231.684707724 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17089 -11.16927 -11.16892 -11.16855 -11.15506 Alpha occ. eigenvalues -- -11.15343 -1.09574 -1.04768 -0.97421 -0.86687 Alpha occ. eigenvalues -- -0.77361 -0.73438 -0.65918 -0.62413 -0.60759 Alpha occ. eigenvalues -- -0.58528 -0.56017 -0.52319 -0.49468 -0.48153 Alpha occ. eigenvalues -- -0.45741 -0.35930 -0.35727 Alpha virt. eigenvalues -- 0.18148 0.20667 0.27528 0.28034 0.31177 Alpha virt. eigenvalues -- 0.31569 0.32996 0.33721 0.35813 0.37820 Alpha virt. eigenvalues -- 0.40716 0.42618 0.45597 0.47127 0.57072 Alpha virt. eigenvalues -- 0.59340 0.62601 0.84179 0.93079 0.93601 Alpha virt. eigenvalues -- 0.95571 0.97192 1.01350 1.02406 1.06141 Alpha virt. eigenvalues -- 1.08887 1.09902 1.10475 1.12301 1.13211 Alpha virt. eigenvalues -- 1.18738 1.20067 1.27779 1.30779 1.33814 Alpha virt. eigenvalues -- 1.34735 1.35838 1.37894 1.40502 1.41646 Alpha virt. eigenvalues -- 1.42686 1.45971 1.59883 1.66663 1.71332 Alpha virt. eigenvalues -- 1.76175 1.85789 1.96352 2.17263 2.24681 Alpha virt. eigenvalues -- 2.61953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.186505 0.548750 -0.081859 0.000899 0.000602 -0.000218 2 C 0.548750 5.273987 0.274006 -0.068019 -0.014789 -0.000375 3 C -0.081859 0.274006 5.441960 0.226824 -0.071608 0.001577 4 C 0.000899 -0.068019 0.226824 5.451147 0.271108 -0.078563 5 C 0.000602 -0.014789 -0.071608 0.271108 5.264839 0.547644 6 C -0.000218 -0.000375 0.001577 -0.078563 0.547644 5.191072 7 H 0.000866 -0.049533 0.385329 -0.045104 0.003440 -0.000037 8 H 0.001320 -0.052824 0.394290 -0.040164 0.002087 0.000208 9 H -0.000026 0.001934 -0.045645 0.387930 -0.049906 0.001538 10 H 0.395526 -0.051057 0.002734 -0.000070 0.000024 0.000006 11 H 0.400351 -0.055100 -0.001900 0.000026 0.000028 -0.000006 12 H -0.000050 0.003050 -0.038453 0.392876 -0.048930 0.000847 13 H -0.040385 0.398783 -0.039591 0.000430 -0.000270 -0.000014 14 H 0.000045 0.001082 -0.000293 -0.040921 0.399978 -0.041707 15 H -0.000007 0.000020 0.000002 -0.001763 -0.054981 0.399888 16 H 0.000004 0.000007 -0.000068 0.002603 -0.051227 0.396566 7 8 9 10 11 12 1 C 0.000866 0.001320 -0.000026 0.395526 0.400351 -0.000050 2 C -0.049533 -0.052824 0.001934 -0.051057 -0.055100 0.003050 3 C 0.385329 0.394290 -0.045645 0.002734 -0.001900 -0.038453 4 C -0.045104 -0.040164 0.387930 -0.000070 0.000026 0.392876 5 C 0.003440 0.002087 -0.049906 0.000024 0.000028 -0.048930 6 C -0.000037 0.000208 0.001538 0.000006 -0.000006 0.000847 7 H 0.508941 -0.023732 -0.003341 -0.000067 0.000082 0.001123 8 H -0.023732 0.494789 0.002475 0.000085 0.002566 -0.004183 9 H -0.003341 0.002475 0.510703 0.000001 0.000000 -0.023945 10 H -0.000067 0.000085 0.000001 0.468316 -0.021726 0.000001 11 H 0.000082 0.002566 0.000000 -0.021726 0.469069 -0.000003 12 H 0.001123 -0.004183 -0.023945 0.000001 -0.000003 0.490254 13 H -0.000440 0.002247 0.000263 -0.001977 0.002292 -0.000012 14 H 0.000000 -0.000004 -0.001016 -0.000001 0.000002 0.002206 15 H -0.000001 0.000000 0.000043 0.000000 0.000000 0.002228 16 H 0.000000 0.000000 -0.000065 0.000000 0.000000 0.000044 13 14 15 16 1 C -0.040385 0.000045 -0.000007 0.000004 2 C 0.398783 0.001082 0.000020 0.000007 3 C -0.039591 -0.000293 0.000002 -0.000068 4 C 0.000430 -0.040921 -0.001763 0.002603 5 C -0.000270 0.399978 -0.054981 -0.051227 6 C -0.000014 -0.041707 0.399888 0.396566 7 H -0.000440 0.000000 -0.000001 0.000000 8 H 0.002247 -0.000004 0.000000 0.000000 9 H 0.000263 -0.001016 0.000043 -0.000065 10 H -0.001977 -0.000001 0.000000 0.000000 11 H 0.002292 0.000002 0.000000 0.000000 12 H -0.000012 0.002206 0.002228 0.000044 13 H 0.460218 0.000778 0.000001 -0.000001 14 H 0.000778 0.460029 0.002355 -0.002198 15 H 0.000001 0.002355 0.472568 -0.021851 16 H -0.000001 -0.002198 -0.021851 0.467610 Mulliken charges: 1 1 C -0.412322 2 C -0.209924 3 C -0.447305 4 C -0.459241 5 C -0.198040 6 C -0.418427 7 H 0.222472 8 H 0.220839 9 H 0.219058 10 H 0.208206 11 H 0.204320 12 H 0.222946 13 H 0.217679 14 H 0.219667 15 H 0.201497 16 H 0.208576 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000204 2 C 0.007755 3 C -0.003995 4 C -0.017237 5 C 0.021626 6 C -0.008354 Electronic spatial extent (au): = 725.8025 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0521 Y= 0.3378 Z= 0.0803 Tot= 0.3512 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.6900 YY= -38.1748 ZZ= -36.5365 XY= -0.2366 XZ= 0.6886 YZ= -0.4166 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8895 YY= 0.6256 ZZ= 2.2640 XY= -0.2366 XZ= 0.6886 YZ= -0.4166 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3304 YYY= 0.1631 ZZZ= -0.3597 XYY= 0.0297 XXY= -7.2741 XXZ= -4.0158 XZZ= 0.5311 YZZ= -0.3637 YYZ= 1.6376 XYZ= 0.4691 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -689.6062 YYYY= -257.4750 ZZZZ= -93.4965 XXXY= -3.1636 XXXZ= 8.2902 YYYX= 2.0244 YYYZ= -1.0019 ZZZX= 1.2519 ZZZY= -0.9879 XXYY= -135.3639 XXZZ= -117.4504 YYZZ= -59.9964 XXYZ= -0.6652 YYXZ= 0.0461 ZZXY= -1.7793 N-N= 2.190745500566D+02 E-N=-9.764057458841D+02 KE= 2.312639096540D+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 0.000123117 0.000047217 -0.001096537 2 6 0.000697906 -0.001015527 0.000038574 3 6 -0.000520526 0.000693759 0.001782159 4 6 -0.000016769 -0.000481603 -0.001752096 5 6 0.000292191 0.000852640 0.000209264 6 6 -0.000521656 -0.000634364 0.001099617 7 1 -0.000137535 0.000328780 0.000549635 8 1 -0.000343764 0.000301065 -0.000248812 9 1 0.000303991 0.000380941 -0.000152837 10 1 0.000056661 -0.000161257 -0.000108652 11 1 -0.000124813 0.000181354 -0.000274850 12 1 0.000012523 -0.000196567 -0.000607735 13 1 0.000177541 -0.000286654 0.000188687 14 1 0.000096003 0.000224211 0.000253588 15 1 -0.000113266 -0.000207857 -0.000126157 16 1 0.000018395 -0.000026138 0.000246153 ------------------------------------------------------------------- Cartesian Forces: Max 0.001782159 RMS 0.000552465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002943102 RMS 0.000918938 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00625 0.00628 0.01691 0.01702 Eigenvalues --- 0.03197 0.03197 0.03209 0.03209 0.03882 Eigenvalues --- 0.03946 0.05354 0.05366 0.09485 0.09590 Eigenvalues --- 0.12932 0.13000 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21987 0.22000 Eigenvalues --- 0.22000 0.22006 0.25888 0.31283 0.31308 Eigenvalues --- 0.35251 0.35297 0.35516 0.35539 0.36431 Eigenvalues --- 0.36529 0.36627 0.36641 0.36791 0.36802 Eigenvalues --- 0.62881 0.63117 RFO step: Lambda=-2.83389672D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14959001 RMS(Int)= 0.01353868 Iteration 2 RMS(Cart)= 0.03091145 RMS(Int)= 0.00026160 Iteration 3 RMS(Cart)= 0.00051541 RMS(Int)= 0.00004728 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00004728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48731 -0.00054 0.00000 -0.00086 -0.00086 2.48645 R2 2.02846 -0.00003 0.00000 -0.00008 -0.00008 2.02838 R3 2.03091 -0.00027 0.00000 -0.00073 -0.00073 2.03018 R4 2.85475 0.00019 0.00000 0.00059 0.00059 2.85534 R5 2.03413 -0.00018 0.00000 -0.00050 -0.00050 2.03362 R6 2.97002 0.00005 0.00000 0.00018 0.00018 2.97020 R7 2.05270 -0.00048 0.00000 -0.00135 -0.00135 2.05135 R8 2.04808 -0.00026 0.00000 -0.00073 -0.00073 2.04736 R9 2.85429 -0.00035 0.00000 -0.00112 -0.00112 2.85317 R10 2.05195 -0.00025 0.00000 -0.00071 -0.00071 2.05124 R11 2.04845 -0.00049 0.00000 -0.00138 -0.00138 2.04708 R12 2.48556 0.00043 0.00000 0.00067 0.00067 2.48623 R13 2.03262 -0.00018 0.00000 -0.00048 -0.00048 2.03214 R14 2.03113 -0.00006 0.00000 -0.00017 -0.00017 2.03096 R15 2.02862 -0.00013 0.00000 -0.00036 -0.00036 2.02827 A1 2.12930 -0.00027 0.00000 -0.00166 -0.00166 2.12763 A2 2.12390 0.00025 0.00000 0.00154 0.00154 2.12544 A3 2.02999 0.00002 0.00000 0.00012 0.00012 2.03011 A4 2.15872 0.00274 0.00000 0.01228 0.01227 2.17099 A5 2.09039 -0.00121 0.00000 -0.00519 -0.00520 2.08518 A6 2.03403 -0.00153 0.00000 -0.00717 -0.00718 2.02685 A7 1.99657 0.00046 0.00000 0.00222 0.00208 1.99866 A8 1.90760 -0.00131 0.00000 -0.01838 -0.01841 1.88919 A9 1.89175 0.00116 0.00000 0.01885 0.01879 1.91054 A10 1.89404 0.00007 0.00000 -0.00729 -0.00738 1.88666 A11 1.89828 -0.00046 0.00000 0.00491 0.00477 1.90305 A12 1.87173 0.00006 0.00000 -0.00031 -0.00021 1.87152 A13 1.98439 0.00149 0.00000 0.00719 0.00710 1.99149 A14 1.90231 -0.00092 0.00000 0.00107 0.00092 1.90323 A15 1.89468 0.00012 0.00000 -0.00409 -0.00411 1.89057 A16 1.89472 0.00083 0.00000 0.01564 0.01558 1.91030 A17 1.91416 -0.00177 0.00000 -0.01920 -0.01917 1.89499 A18 1.87023 0.00019 0.00000 -0.00096 -0.00089 1.86935 A19 2.18738 -0.00292 0.00000 -0.01313 -0.01313 2.17425 A20 2.01599 0.00161 0.00000 0.00749 0.00748 2.02347 A21 2.07981 0.00131 0.00000 0.00563 0.00562 2.08543 A22 2.12947 -0.00029 0.00000 -0.00177 -0.00178 2.12770 A23 2.12332 0.00034 0.00000 0.00212 0.00212 2.12544 A24 2.03039 -0.00005 0.00000 -0.00033 -0.00033 2.03005 D1 3.13421 -0.00021 0.00000 -0.00805 -0.00805 3.12616 D2 0.00335 -0.00003 0.00000 0.00112 0.00112 0.00447 D3 -0.01110 -0.00026 0.00000 -0.00947 -0.00947 -0.02057 D4 3.14122 -0.00008 0.00000 -0.00030 -0.00030 3.14092 D5 2.08732 0.00034 0.00000 0.00467 0.00469 2.09201 D6 -2.06842 -0.00024 0.00000 -0.01708 -0.01701 -2.08543 D7 -0.03381 -0.00023 0.00000 -0.01700 -0.01709 -0.05090 D8 -1.06468 0.00017 0.00000 -0.00422 -0.00420 -1.06888 D9 1.06276 -0.00041 0.00000 -0.02597 -0.02590 1.03687 D10 3.09737 -0.00040 0.00000 -0.02588 -0.02597 3.07140 D11 -0.34397 -0.00294 0.00000 -0.26068 -0.26068 -0.60466 D12 1.77215 -0.00156 0.00000 -0.23506 -0.23506 1.53709 D13 -2.47948 -0.00177 0.00000 -0.23788 -0.23788 -2.71735 D14 -2.47883 -0.00162 0.00000 -0.23296 -0.23297 -2.71180 D15 -0.36270 -0.00023 0.00000 -0.20735 -0.20735 -0.57006 D16 1.66886 -0.00044 0.00000 -0.21016 -0.21017 1.45869 D17 1.77357 -0.00148 0.00000 -0.23128 -0.23127 1.54230 D18 -2.39349 -0.00009 0.00000 -0.20566 -0.20565 -2.59914 D19 -0.36193 -0.00030 0.00000 -0.20848 -0.20847 -0.57040 D20 -1.90207 -0.00024 0.00000 -0.03110 -0.03105 -1.93312 D21 1.24203 -0.00012 0.00000 -0.02517 -0.02513 1.21690 D22 2.26076 -0.00064 0.00000 -0.04849 -0.04858 2.21218 D23 -0.87832 -0.00052 0.00000 -0.04257 -0.04265 -0.92098 D24 0.22264 -0.00036 0.00000 -0.04557 -0.04553 0.17712 D25 -2.91644 -0.00024 0.00000 -0.03964 -0.03960 -2.95605 D26 0.00490 -0.00014 0.00000 -0.00271 -0.00272 0.00219 D27 -3.14051 0.00000 0.00000 0.00125 0.00125 -3.13926 D28 -3.13928 -0.00026 0.00000 -0.00884 -0.00884 3.13507 D29 -0.00151 -0.00012 0.00000 -0.00487 -0.00487 -0.00637 Item Value Threshold Converged? Maximum Force 0.002943 0.000450 NO RMS Force 0.000919 0.000300 NO Maximum Displacement 0.439772 0.001800 NO RMS Displacement 0.174874 0.001200 NO Predicted change in Energy=-2.089301D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.193210 0.997823 0.009022 2 6 0 1.529310 -0.038407 -0.456511 3 6 0 0.743475 -1.003491 0.400307 4 6 0 -0.788391 -1.081778 0.057245 5 6 0 -1.389544 0.231345 -0.383123 6 6 0 -2.255165 0.929343 0.320049 7 1 0 1.168511 -1.994255 0.273433 8 1 0 0.858686 -0.736089 1.443863 9 1 0 -0.940282 -1.826760 -0.717467 10 1 0 2.750470 1.650661 -0.635491 11 1 0 2.203251 1.239548 1.055750 12 1 0 -1.317437 -1.425422 0.937861 13 1 0 1.544204 -0.245904 -1.512358 14 1 0 -1.075599 0.592965 -1.345967 15 1 0 -2.599950 0.601618 1.283782 16 1 0 -2.656130 1.858304 -0.038080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315772 0.000000 3 C 2.502018 1.510980 0.000000 4 C 3.635520 2.593126 1.571762 0.000000 5 C 3.684751 2.932210 2.586185 1.509834 0.000000 6 C 4.459761 3.982692 3.568492 2.503018 1.315656 7 H 3.173713 2.118569 1.085525 2.169981 3.453694 8 H 2.616520 2.132585 1.083414 2.180613 3.054234 9 H 4.280751 3.060260 2.182254 1.085471 2.132937 10 H 1.073375 2.091941 3.485030 4.524339 4.383819 11 H 1.074324 2.091482 2.755318 3.916055 3.999376 12 H 4.365718 3.460065 2.171255 1.083266 2.120159 13 H 2.069459 1.076147 2.207577 2.933145 3.179594 14 H 3.561603 2.824059 2.984489 2.203691 1.075360 15 H 4.975578 4.526481 3.812531 2.760428 2.093025 16 H 4.925317 4.614163 4.465353 3.484483 2.090524 6 7 8 9 10 6 C 0.000000 7 H 4.502350 0.000000 8 H 3.705765 1.746105 0.000000 9 H 3.225129 2.336010 3.016156 0.000000 10 H 5.146819 4.076046 3.687701 5.071571 0.000000 11 H 4.529345 3.484278 2.421080 4.735858 1.824489 12 H 2.608820 2.635332 2.338104 1.744543 5.337190 13 H 4.378827 2.527237 3.073998 3.050185 2.412661 14 H 2.068849 3.788429 3.645682 2.503676 4.032654 15 H 1.074737 4.686220 3.711772 3.557600 5.780233 16 H 1.073312 5.437567 4.613130 4.121335 5.443468 11 12 13 14 15 11 H 0.000000 12 H 4.417149 0.000000 13 H 3.039094 3.947636 0.000000 14 H 4.115479 3.057489 2.755858 0.000000 15 H 4.850741 2.423508 5.070572 3.039621 0.000000 16 H 5.019254 3.677964 4.923819 2.410338 1.824756 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 2.180261 -0.999861 -0.207830 2 6 0 1.550057 -0.006493 0.381508 3 6 0 0.724486 1.030486 -0.343867 4 6 0 -0.785501 1.081700 0.089434 5 6 0 -1.370122 -0.263436 0.447801 6 6 0 -2.277953 -0.896443 -0.263604 7 1 0 1.162490 2.005784 -0.155956 8 1 0 0.780008 0.854040 -1.411374 9 1 0 -0.889332 1.757238 0.932712 10 1 0 2.767952 -1.706990 0.345995 11 1 0 2.130772 -1.150255 -1.270423 12 1 0 -1.360145 1.501140 -0.727463 13 1 0 1.624718 0.108966 1.448834 14 1 0 -1.005816 -0.707488 1.356921 15 1 0 -2.673325 -0.486026 -1.174811 16 1 0 -2.664682 -1.852124 0.034914 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9130049 2.1331834 1.7592757 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 218.1618274430 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC_fopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.001743 -0.012662 0.002786 Ang= -1.50 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=4722928. 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) = -231.687592886 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0019 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 -0.000270063 0.000491907 -0.000074851 2 6 -0.000919453 -0.001011328 -0.000162354 3 6 -0.002502806 0.000765940 -0.000442733 4 6 0.002235070 0.000001834 0.000551306 5 6 0.001690132 0.000452330 -0.000234260 6 6 -0.000349309 -0.000151577 0.000434405 7 1 -0.000884236 -0.001306814 0.001341764 8 1 -0.000584094 0.002022769 -0.000478530 9 1 0.000629759 0.001049674 -0.001465573 10 1 0.000059417 -0.000084552 -0.000080970 11 1 0.000025198 0.000002582 0.000014795 12 1 0.000794881 -0.002236196 0.000392518 13 1 -0.000497692 -0.000535948 -0.000608873 14 1 0.000620095 0.000513170 0.000671431 15 1 0.000047193 0.000040854 0.000100386 16 1 -0.000094091 -0.000014644 0.000041541 ------------------------------------------------------------------- Cartesian Forces: Max 0.002502806 RMS 0.000894924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005522424 RMS 0.001173914 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.89D-03 DEPred=-2.09D-03 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 6.89D-01 DXNew= 5.0454D-01 2.0656D+00 Trust test= 1.38D+00 RLast= 6.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00615 0.00626 0.01696 0.01762 Eigenvalues --- 0.03196 0.03199 0.03209 0.03220 0.03874 Eigenvalues --- 0.04496 0.05360 0.05825 0.09582 0.09948 Eigenvalues --- 0.12998 0.13462 0.15969 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16050 0.20982 0.22000 Eigenvalues --- 0.22003 0.24474 0.31160 0.31301 0.34975 Eigenvalues --- 0.35290 0.35436 0.35537 0.36356 0.36527 Eigenvalues --- 0.36625 0.36634 0.36789 0.36801 0.62621 Eigenvalues --- 0.63101 1.36132 RFO step: Lambda=-4.11334260D-03 EMin= 2.35250322D-05 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.16602084 RMS(Int)= 0.04527174 Iteration 2 RMS(Cart)= 0.09538434 RMS(Int)= 0.00252769 Iteration 3 RMS(Cart)= 0.00457785 RMS(Int)= 0.00012402 Iteration 4 RMS(Cart)= 0.00001135 RMS(Int)= 0.00012388 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48645 0.00018 0.00000 -0.00129 -0.00129 2.48516 R2 2.02838 0.00003 0.00000 -0.00008 -0.00008 2.02830 R3 2.03018 0.00002 0.00000 -0.00123 -0.00123 2.02895 R4 2.85534 -0.00104 0.00000 -0.00135 -0.00135 2.85399 R5 2.03362 0.00069 0.00000 0.00049 0.00049 2.03411 R6 2.97020 -0.00552 0.00000 -0.01482 -0.01482 2.95538 R7 2.05135 0.00069 0.00000 -0.00094 -0.00094 2.05041 R8 2.04736 -0.00002 0.00000 -0.00130 -0.00130 2.04605 R9 2.85317 -0.00033 0.00000 -0.00267 -0.00267 2.85050 R10 2.05124 0.00024 0.00000 -0.00075 -0.00075 2.05050 R11 2.04708 0.00064 0.00000 -0.00110 -0.00110 2.04598 R12 2.48623 0.00050 0.00000 0.00173 0.00173 2.48796 R13 2.03214 -0.00025 0.00000 -0.00132 -0.00132 2.03082 R14 2.03096 0.00006 0.00000 -0.00017 -0.00017 2.03079 R15 2.02827 0.00001 0.00000 -0.00060 -0.00060 2.02766 A1 2.12763 -0.00014 0.00000 -0.00344 -0.00344 2.12419 A2 2.12544 0.00008 0.00000 0.00299 0.00299 2.12843 A3 2.03011 0.00005 0.00000 0.00045 0.00045 2.03055 A4 2.17099 0.00086 0.00000 0.02386 0.02386 2.19485 A5 2.08518 0.00021 0.00000 -0.00748 -0.00749 2.07770 A6 2.02685 -0.00107 0.00000 -0.01648 -0.01648 2.01037 A7 1.99866 -0.00348 0.00000 -0.00916 -0.00954 1.98911 A8 1.88919 0.00134 0.00000 -0.02586 -0.02620 1.86300 A9 1.91054 0.00144 0.00000 0.03615 0.03618 1.94672 A10 1.88666 0.00035 0.00000 -0.01337 -0.01385 1.87281 A11 1.90305 0.00061 0.00000 0.00723 0.00708 1.91013 A12 1.87152 -0.00008 0.00000 0.00490 0.00518 1.87669 A13 1.99149 -0.00371 0.00000 -0.00104 -0.00125 1.99025 A14 1.90323 0.00055 0.00000 -0.00073 -0.00091 1.90232 A15 1.89057 0.00049 0.00000 -0.00647 -0.00669 1.88388 A16 1.91030 0.00148 0.00000 0.03015 0.03016 1.94046 A17 1.89499 0.00163 0.00000 -0.02443 -0.02449 1.87051 A18 1.86935 -0.00027 0.00000 0.00220 0.00238 1.87172 A19 2.17425 -0.00099 0.00000 -0.02575 -0.02575 2.14850 A20 2.02347 0.00062 0.00000 0.01501 0.01501 2.03848 A21 2.08543 0.00037 0.00000 0.01075 0.01075 2.09618 A22 2.12770 -0.00004 0.00000 -0.00321 -0.00321 2.12448 A23 2.12544 0.00011 0.00000 0.00407 0.00407 2.12951 A24 2.03005 -0.00007 0.00000 -0.00086 -0.00087 2.02918 D1 3.12616 0.00002 0.00000 -0.01015 -0.01016 3.11601 D2 0.00447 -0.00017 0.00000 -0.00372 -0.00371 0.00076 D3 -0.02057 0.00011 0.00000 -0.01053 -0.01053 -0.03110 D4 3.14092 -0.00008 0.00000 -0.00409 -0.00409 3.13683 D5 2.09201 -0.00008 0.00000 0.00593 0.00585 2.09785 D6 -2.08543 -0.00094 0.00000 -0.03592 -0.03568 -2.12111 D7 -0.05090 0.00050 0.00000 -0.02484 -0.02500 -0.07590 D8 -1.06888 0.00011 0.00000 -0.00023 -0.00031 -1.06919 D9 1.03687 -0.00074 0.00000 -0.04208 -0.04183 0.99503 D10 3.07140 0.00070 0.00000 -0.03100 -0.03116 3.04024 D11 -0.60466 -0.00129 0.00000 -0.37312 -0.37302 -0.97768 D12 1.53709 -0.00154 0.00000 -0.33524 -0.33518 1.20190 D13 -2.71735 -0.00129 0.00000 -0.33657 -0.33650 -3.05385 D14 -2.71180 -0.00099 0.00000 -0.32442 -0.32447 -3.03627 D15 -0.57006 -0.00124 0.00000 -0.28654 -0.28664 -0.85669 D16 1.45869 -0.00099 0.00000 -0.28787 -0.28795 1.17073 D17 1.54230 -0.00141 0.00000 -0.32679 -0.32676 1.21553 D18 -2.59914 -0.00166 0.00000 -0.28892 -0.28893 -2.88807 D19 -0.57040 -0.00141 0.00000 -0.29024 -0.29024 -0.86064 D20 -1.93312 -0.00021 0.00000 -0.04881 -0.04881 -1.98193 D21 1.21690 -0.00051 0.00000 -0.05044 -0.05043 1.16647 D22 2.21218 0.00057 0.00000 -0.06990 -0.07005 2.14213 D23 -0.92098 0.00027 0.00000 -0.07152 -0.07168 -0.99266 D24 0.17712 -0.00085 0.00000 -0.07543 -0.07529 0.10183 D25 -2.95605 -0.00115 0.00000 -0.07706 -0.07691 -3.03296 D26 0.00219 -0.00007 0.00000 -0.00821 -0.00821 -0.00602 D27 -3.13926 -0.00010 0.00000 -0.00265 -0.00265 3.14127 D28 3.13507 0.00024 0.00000 -0.00652 -0.00652 3.12856 D29 -0.00637 0.00021 0.00000 -0.00096 -0.00096 -0.00734 Item Value Threshold Converged? Maximum Force 0.005522 0.000450 NO RMS Force 0.001174 0.000300 NO Maximum Displacement 0.640342 0.001800 NO RMS Displacement 0.255038 0.001200 NO Predicted change in Energy=-4.002546D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.309490 0.937521 -0.127703 2 6 0 1.630307 -0.142650 -0.446139 3 6 0 0.709091 -0.908859 0.473203 4 6 0 -0.768130 -0.992836 -0.033364 5 6 0 -1.404016 0.349146 -0.298071 6 6 0 -2.409536 0.820361 0.409214 7 1 0 1.091012 -1.923178 0.523987 8 1 0 0.723268 -0.504449 1.477467 9 1 0 -0.803786 -1.624308 -0.915046 10 1 0 2.965428 1.418373 -0.828109 11 1 0 2.235366 1.389596 0.843331 12 1 0 -1.356643 -1.479631 0.734028 13 1 0 1.736710 -0.554234 -1.435038 14 1 0 -1.001546 0.923859 -1.112088 15 1 0 -2.839779 0.262764 1.220909 16 1 0 -2.848613 1.778026 0.205734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315090 0.000000 3 C 2.516244 1.510266 0.000000 4 C 3.634133 2.577925 1.563919 0.000000 5 C 3.763686 3.077483 2.577336 1.508422 0.000000 6 C 4.750917 4.240207 3.566529 2.485513 1.316574 7 H 3.176946 2.098157 1.085028 2.152343 3.473384 8 H 2.678049 2.157284 1.082725 2.178393 2.899395 9 H 4.107963 2.887904 2.174373 1.085077 2.153011 10 H 1.073333 2.089317 3.492919 4.514976 4.529485 11 H 1.073673 2.092035 2.783776 3.932628 3.953535 12 H 4.475012 3.478819 2.158951 1.082685 2.100452 13 H 2.064591 1.076404 2.196166 2.903668 3.460195 14 H 3.454295 2.916775 2.966190 2.211753 1.074663 15 H 5.365540 4.788013 3.811330 2.727904 2.091931 16 H 5.236759 4.916773 4.466335 3.473219 2.093413 6 7 8 9 10 6 C 0.000000 7 H 4.449046 0.000000 8 H 3.565213 1.748471 0.000000 9 H 3.210686 2.397998 3.051244 0.000000 10 H 5.547868 4.062950 3.747027 4.844837 0.000000 11 H 4.699745 3.519375 2.505190 4.627305 1.824152 12 H 2.550304 2.496370 2.414479 1.745287 5.433140 13 H 4.741533 2.475624 3.084190 2.805275 2.401935 14 H 2.075454 3.893733 3.423571 2.563414 4.007752 15 H 1.074649 4.551390 3.653729 3.502658 6.263732 16 H 1.072993 5.414872 4.425531 4.124723 5.916186 11 12 13 14 15 11 H 0.000000 12 H 4.598581 0.000000 13 H 3.036132 3.889735 0.000000 14 H 3.810272 3.051394 3.128434 0.000000 15 H 5.212429 2.339377 5.354044 3.042864 0.000000 16 H 5.138507 3.621795 5.399699 2.424440 1.823918 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 2.288884 -0.965080 -0.169956 2 6 0 1.661984 0.085198 0.313131 3 6 0 0.671947 0.944288 -0.436998 4 6 0 -0.749236 0.991783 0.214022 5 6 0 -1.381024 -0.363938 0.409473 6 6 0 -2.456919 -0.756173 -0.240118 7 1 0 1.065295 1.955461 -0.427371 8 1 0 0.584244 0.638382 -1.471901 9 1 0 -0.690442 1.535679 1.151098 10 1 0 2.999290 -1.516781 0.415700 11 1 0 2.115575 -1.320869 -1.168030 12 1 0 -1.398734 1.555272 -0.443883 13 1 0 1.868390 0.398688 1.321975 14 1 0 -0.913875 -1.017825 1.122990 15 1 0 -2.951797 -0.119307 -0.950308 16 1 0 -2.891765 -1.725173 -0.087597 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6465821 1.9508963 1.6724268 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 217.1608783936 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC_fopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 -0.004341 -0.013030 0.001483 Ang= -1.58 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=4722886. 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) = -231.690577323 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000740889 0.001503264 0.000999246 2 6 -0.002236780 0.000119375 -0.000900562 3 6 -0.001811055 -0.001602125 -0.003871766 4 6 0.002602120 0.000145100 0.004751870 5 6 0.001156102 -0.000500271 -0.000815940 6 6 0.000000784 0.001192144 -0.000959079 7 1 -0.001240822 -0.002516763 0.002945597 8 1 0.000290958 0.003420277 -0.001200870 9 1 0.000371954 0.002292941 -0.002415744 10 1 -0.000029613 0.000157330 -0.000059456 11 1 0.000225909 -0.000103995 0.000714589 12 1 0.001067386 -0.004425869 0.000562380 13 1 -0.000734480 -0.000809940 -0.000770209 14 1 0.001074830 0.000552882 0.000828656 15 1 0.000033867 0.000279187 0.000343671 16 1 -0.000030272 0.000296462 -0.000152382 ------------------------------------------------------------------- Cartesian Forces: Max 0.004751870 RMS 0.001654143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006929260 RMS 0.001981120 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.98D-03 DEPred=-4.00D-03 R= 7.46D-01 TightC=F SS= 1.41D+00 RLast= 9.73D-01 DXNew= 8.4853D-01 2.9198D+00 Trust test= 7.46D-01 RLast= 9.73D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00137 0.00502 0.00626 0.01627 0.01709 Eigenvalues --- 0.02731 0.03200 0.03210 0.03220 0.03229 Eigenvalues --- 0.03963 0.05405 0.05809 0.08582 0.09531 Eigenvalues --- 0.11326 0.12975 0.15355 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16054 0.16762 0.22005 Eigenvalues --- 0.22053 0.24325 0.31160 0.31301 0.34931 Eigenvalues --- 0.35291 0.35430 0.35533 0.36362 0.36518 Eigenvalues --- 0.36620 0.36630 0.36787 0.36801 0.62457 Eigenvalues --- 0.63036 1.16880 RFO step: Lambda=-7.84972462D-04 EMin= 1.36591881D-03 Quartic linear search produced a step of 0.28229. Iteration 1 RMS(Cart)= 0.12261409 RMS(Int)= 0.00432971 Iteration 2 RMS(Cart)= 0.00542562 RMS(Int)= 0.00011078 Iteration 3 RMS(Cart)= 0.00001116 RMS(Int)= 0.00011047 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48516 0.00140 -0.00036 0.00118 0.00082 2.48598 R2 2.02830 0.00009 -0.00002 0.00002 -0.00001 2.02830 R3 2.02895 0.00059 -0.00035 0.00122 0.00088 2.02983 R4 2.85399 -0.00170 -0.00038 0.00355 0.00317 2.85716 R5 2.03411 0.00094 0.00014 -0.00277 -0.00263 2.03148 R6 2.95538 -0.00661 -0.00418 0.03070 0.02652 2.98190 R7 2.05041 0.00205 -0.00027 0.00029 0.00003 2.05043 R8 2.04605 0.00017 -0.00037 0.00018 -0.00019 2.04587 R9 2.85050 0.00081 -0.00075 0.00522 0.00446 2.85497 R10 2.05050 0.00062 -0.00021 -0.00040 -0.00061 2.04988 R11 2.04598 0.00181 -0.00031 -0.00017 -0.00048 2.04550 R12 2.48796 0.00022 0.00049 -0.00136 -0.00087 2.48709 R13 2.03082 0.00007 -0.00037 0.00180 0.00143 2.03225 R14 2.03079 0.00010 -0.00005 -0.00029 -0.00034 2.03045 R15 2.02766 0.00031 -0.00017 0.00065 0.00048 2.02814 A1 2.12419 0.00017 -0.00097 0.00229 0.00132 2.12551 A2 2.12843 -0.00021 0.00084 -0.00175 -0.00090 2.12753 A3 2.03055 0.00004 0.00013 -0.00054 -0.00041 2.03014 A4 2.19485 -0.00245 0.00674 -0.01450 -0.00779 2.18706 A5 2.07770 0.00212 -0.00211 0.00326 0.00113 2.07882 A6 2.01037 0.00034 -0.00465 0.01103 0.00636 2.01672 A7 1.98911 -0.00561 -0.00269 0.01927 0.01631 2.00543 A8 1.86300 0.00396 -0.00739 0.01609 0.00825 1.87124 A9 1.94672 -0.00010 0.01021 -0.03451 -0.02424 1.92248 A10 1.87281 0.00072 -0.00391 0.01754 0.01323 1.88604 A11 1.91013 0.00185 0.00200 -0.00530 -0.00324 1.90689 A12 1.87669 -0.00049 0.00146 -0.01212 -0.01056 1.86614 A13 1.99025 -0.00693 -0.00035 0.01805 0.01752 2.00777 A14 1.90232 0.00214 -0.00026 -0.00287 -0.00307 1.89924 A15 1.88388 0.00071 -0.00189 0.01256 0.01039 1.89427 A16 1.94046 0.00029 0.00851 -0.03259 -0.02403 1.91643 A17 1.87051 0.00493 -0.00691 0.01291 0.00567 1.87618 A18 1.87172 -0.00078 0.00067 -0.00788 -0.00716 1.86457 A19 2.14850 0.00376 -0.00727 0.02263 0.01535 2.16386 A20 2.03848 -0.00204 0.00424 -0.01398 -0.00975 2.02873 A21 2.09618 -0.00172 0.00303 -0.00871 -0.00569 2.09049 A22 2.12448 0.00042 -0.00091 0.00233 0.00143 2.12591 A23 2.12951 -0.00035 0.00115 -0.00268 -0.00153 2.12798 A24 2.02918 -0.00007 -0.00025 0.00036 0.00011 2.02930 D1 3.11601 0.00035 -0.00287 0.00137 -0.00149 3.11452 D2 0.00076 -0.00012 -0.00105 0.01146 0.01040 0.01116 D3 -0.03110 0.00063 -0.00297 0.00238 -0.00059 -0.03169 D4 3.13683 0.00016 -0.00115 0.01247 0.01131 -3.13505 D5 2.09785 -0.00101 0.00165 -0.02469 -0.02313 2.07472 D6 -2.12111 -0.00074 -0.01007 0.01896 0.00900 -2.11211 D7 -0.07590 0.00098 -0.00706 -0.00467 -0.01174 -0.08764 D8 -1.06919 -0.00053 -0.00009 -0.03452 -0.03471 -1.10389 D9 0.99503 -0.00026 -0.01181 0.00913 -0.00258 0.99246 D10 3.04024 0.00146 -0.00880 -0.01450 -0.02332 3.01693 D11 -0.97768 0.00273 -0.10530 -0.04819 -0.15332 -1.13100 D12 1.20190 -0.00028 -0.09462 -0.08016 -0.17468 1.02723 D13 -3.05385 0.00032 -0.09499 -0.08419 -0.17916 3.05017 D14 -3.03627 0.00063 -0.09160 -0.09125 -0.18289 3.06403 D15 -0.85669 -0.00237 -0.08092 -0.12322 -0.20424 -1.06093 D16 1.17073 -0.00178 -0.08129 -0.12725 -0.20872 0.96201 D17 1.21553 -0.00015 -0.09224 -0.08377 -0.17593 1.03960 D18 -2.88807 -0.00315 -0.08156 -0.11574 -0.19729 -3.08536 D19 -0.86064 -0.00256 -0.08193 -0.11977 -0.20177 -1.06241 D20 -1.98193 -0.00067 -0.01378 -0.04006 -0.05391 -2.03583 D21 1.16647 -0.00131 -0.01424 -0.03040 -0.04471 1.12176 D22 2.14213 0.00153 -0.01977 -0.02411 -0.04387 2.09826 D23 -0.99266 0.00089 -0.02023 -0.01444 -0.03468 -1.02733 D24 0.10183 -0.00060 -0.02125 -0.00456 -0.02575 0.07608 D25 -3.03296 -0.00124 -0.02171 0.00510 -0.01655 -3.04951 D26 -0.00602 -0.00002 -0.00232 0.00247 0.00016 -0.00586 D27 3.14127 -0.00034 -0.00075 -0.00180 -0.00255 3.13872 D28 3.12856 0.00064 -0.00184 -0.00751 -0.00936 3.11920 D29 -0.00734 0.00032 -0.00027 -0.01179 -0.01206 -0.01940 Item Value Threshold Converged? Maximum Force 0.006929 0.000450 NO RMS Force 0.001981 0.000300 NO Maximum Displacement 0.259984 0.001800 NO RMS Displacement 0.122632 0.001200 NO Predicted change in Energy=-8.854396D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.385479 0.892755 -0.181702 2 6 0 1.698042 -0.195424 -0.453536 3 6 0 0.716742 -0.865511 0.481345 4 6 0 -0.765560 -0.941342 -0.054346 5 6 0 -1.449329 0.393734 -0.234620 6 6 0 -2.515389 0.771042 0.438664 7 1 0 1.068278 -1.879209 0.643076 8 1 0 0.723339 -0.372179 1.445014 9 1 0 -0.771295 -1.486759 -0.991988 10 1 0 3.086970 1.307522 -0.880212 11 1 0 2.273150 1.417436 0.748816 12 1 0 -1.355777 -1.517214 0.646848 13 1 0 1.850400 -0.688262 -1.396693 14 1 0 -1.025648 1.048788 -0.974839 15 1 0 -2.977356 0.134617 1.170809 16 1 0 -2.973424 1.729508 0.285683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315521 0.000000 3 C 2.513128 1.511942 0.000000 4 C 3.648175 2.604819 1.577953 0.000000 5 C 3.867503 3.209514 2.605796 1.510784 0.000000 6 C 4.941475 4.413964 3.623092 2.497442 1.316114 7 H 3.177903 2.105776 1.085043 2.174616 3.503565 8 H 2.647446 2.141443 1.082625 2.188344 2.851015 9 H 4.035328 2.838152 2.184242 1.084751 2.137661 10 H 1.073330 2.090459 3.491975 4.536676 4.672238 11 H 1.074137 2.092299 2.775931 3.929715 3.983963 12 H 4.526748 3.504823 2.178863 1.082431 2.106528 13 H 2.064492 1.075011 2.200824 2.951135 3.661877 14 H 3.505596 3.039459 2.970007 2.208069 1.075419 15 H 5.582478 4.960522 3.888699 2.747860 2.092185 16 H 5.443937 5.106310 4.515499 3.481913 2.092336 6 7 8 9 10 6 C 0.000000 7 H 4.461870 0.000000 8 H 3.578974 1.741616 0.000000 9 H 3.191598 2.492284 3.068420 0.000000 10 H 5.780456 4.068265 3.716829 4.765156 0.000000 11 H 4.841913 3.511519 2.467656 4.553393 1.824312 12 H 2.573743 2.450938 2.504176 1.740210 5.481701 13 H 4.955625 2.488118 3.073349 2.770319 2.403957 14 H 2.072308 3.946561 3.306629 2.548331 4.121836 15 H 1.074470 4.549852 3.745288 3.489020 6.508337 16 H 1.073246 5.430094 4.407629 4.101974 6.185932 11 12 13 14 15 11 H 0.000000 12 H 4.668155 0.000000 13 H 3.035768 3.891375 0.000000 14 H 3.740181 3.053395 3.386290 0.000000 15 H 5.421394 2.373310 5.529596 3.041164 0.000000 16 H 5.276212 3.645329 5.652016 2.417876 1.824045 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 2.360647 -0.947097 -0.149725 2 6 0 1.736139 0.120766 0.297774 3 6 0 0.679350 0.895425 -0.456591 4 6 0 -0.734689 0.943560 0.242062 5 6 0 -1.431537 -0.391016 0.367665 6 6 0 -2.573272 -0.682716 -0.218430 7 1 0 1.039184 1.913998 -0.558301 8 1 0 0.569581 0.498542 -1.457847 9 1 0 -0.625417 1.394799 1.222433 10 1 0 3.121081 -1.439884 0.425547 11 1 0 2.135357 -1.376406 -1.108218 12 1 0 -1.380410 1.595044 -0.332630 13 1 0 2.001693 0.516479 1.261383 14 1 0 -0.949337 -1.122295 0.991556 15 1 0 -3.093174 0.029882 -0.831938 16 1 0 -3.038383 -1.643679 -0.108521 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1274115 1.8265861 1.5964944 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 215.6206385311 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC_fopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000249 -0.003272 0.003210 Ang= -0.53 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=4722754. 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) = -231.690842300 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001061275 0.001745328 0.000807684 2 6 -0.003915601 -0.000237323 -0.001028684 3 6 -0.006385116 0.002004509 -0.001437076 4 6 0.005813854 -0.000984712 0.002817538 5 6 0.005765901 0.000780822 -0.001635939 6 6 0.000038691 0.000138915 0.000310849 7 1 -0.002773287 -0.002590945 0.000354564 8 1 -0.001461642 0.002191150 -0.000147188 9 1 0.001607006 0.000525375 -0.002025915 10 1 0.000098624 -0.000075744 -0.000038845 11 1 0.000064552 -0.000012042 0.000363026 12 1 0.002041279 -0.003294352 0.001985099 13 1 -0.001179227 -0.000895196 -0.001719039 14 1 0.001441572 0.000620183 0.001181528 15 1 0.000173148 0.000252155 0.000793895 16 1 -0.000268479 -0.000168121 -0.000581497 ------------------------------------------------------------------- Cartesian Forces: Max 0.006385116 RMS 0.002067686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016469623 RMS 0.003264983 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.65D-04 DEPred=-8.85D-04 R= 2.99D-01 Trust test= 2.99D-01 RLast= 5.75D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00165 0.00582 0.00627 0.01678 0.01736 Eigenvalues --- 0.03182 0.03201 0.03210 0.03216 0.03773 Eigenvalues --- 0.04798 0.05318 0.05710 0.09701 0.09898 Eigenvalues --- 0.12155 0.13070 0.15303 0.15993 0.16000 Eigenvalues --- 0.16000 0.16001 0.16053 0.17627 0.21992 Eigenvalues --- 0.22160 0.24619 0.31161 0.31578 0.35064 Eigenvalues --- 0.35352 0.35431 0.35585 0.36335 0.36521 Eigenvalues --- 0.36622 0.36642 0.36795 0.36802 0.62455 Eigenvalues --- 0.63017 0.88945 RFO step: Lambda=-1.75203399D-03 EMin= 1.64703433D-03 Quartic linear search produced a step of -0.37132. Iteration 1 RMS(Cart)= 0.10946310 RMS(Int)= 0.00670906 Iteration 2 RMS(Cart)= 0.00837926 RMS(Int)= 0.00017172 Iteration 3 RMS(Cart)= 0.00004818 RMS(Int)= 0.00016946 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48598 0.00114 -0.00030 0.00031 0.00001 2.48598 R2 2.02830 0.00006 0.00000 0.00003 0.00003 2.02833 R3 2.02983 0.00030 -0.00033 -0.00025 -0.00058 2.02925 R4 2.85716 -0.00266 -0.00118 -0.00547 -0.00664 2.85051 R5 2.03148 0.00175 0.00098 0.00095 0.00192 2.03340 R6 2.98190 -0.01647 -0.00985 -0.03834 -0.04819 2.93371 R7 2.05043 0.00157 -0.00001 0.00334 0.00333 2.05377 R8 2.04587 0.00086 0.00007 -0.00199 -0.00192 2.04394 R9 2.85497 -0.00181 -0.00166 -0.00056 -0.00222 2.85275 R10 2.04988 0.00148 0.00023 0.00022 0.00045 2.05033 R11 2.04550 0.00193 0.00018 0.00219 0.00237 2.04786 R12 2.48709 0.00038 0.00032 0.00327 0.00359 2.49068 R13 2.03225 0.00013 -0.00053 -0.00072 -0.00125 2.03099 R14 2.03045 0.00032 0.00013 -0.00034 -0.00022 2.03024 R15 2.02814 0.00005 -0.00018 -0.00014 -0.00032 2.02782 A1 2.12551 -0.00003 -0.00049 -0.00538 -0.00588 2.11963 A2 2.12753 -0.00006 0.00034 0.00458 0.00490 2.13243 A3 2.03014 0.00009 0.00015 0.00083 0.00098 2.03112 A4 2.18706 -0.00182 0.00289 0.03352 0.03641 2.22347 A5 2.07882 0.00190 -0.00042 -0.00424 -0.00467 2.07416 A6 2.01672 -0.00005 -0.00236 -0.02910 -0.03147 1.98525 A7 2.00543 -0.01015 -0.00606 -0.03737 -0.04358 1.96185 A8 1.87124 0.00567 -0.00306 0.00004 -0.00376 1.86748 A9 1.92248 0.00297 0.00900 0.03021 0.03921 1.96169 A10 1.88604 0.00020 -0.00491 -0.00250 -0.00786 1.87818 A11 1.90689 0.00213 0.00120 0.00110 0.00272 1.90961 A12 1.86614 -0.00021 0.00392 0.01105 0.01481 1.88095 A13 2.00777 -0.01211 -0.00651 -0.02405 -0.03054 1.97723 A14 1.89924 0.00259 0.00114 -0.01728 -0.01603 1.88321 A15 1.89427 0.00090 -0.00386 0.01083 0.00712 1.90139 A16 1.91643 0.00323 0.00892 0.01709 0.02562 1.94205 A17 1.87618 0.00688 -0.00210 0.00901 0.00690 1.88308 A18 1.86457 -0.00081 0.00266 0.00691 0.00939 1.87396 A19 2.16386 0.00064 -0.00570 -0.02522 -0.03102 2.13283 A20 2.02873 -0.00068 0.00362 0.01314 0.01667 2.04540 A21 2.09049 0.00004 0.00211 0.01240 0.01441 2.10490 A22 2.12591 0.00039 -0.00053 -0.00263 -0.00316 2.12275 A23 2.12798 -0.00038 0.00057 0.00475 0.00532 2.13329 A24 2.02930 -0.00001 -0.00004 -0.00212 -0.00216 2.02713 D1 3.11452 0.00031 0.00055 -0.00387 -0.00328 3.11124 D2 0.01116 -0.00048 -0.00386 -0.00902 -0.01292 -0.00176 D3 -0.03169 0.00057 0.00022 0.00477 0.00502 -0.02667 D4 -3.13505 -0.00023 -0.00420 -0.00038 -0.00462 -3.13966 D5 2.07472 -0.00053 0.00859 -0.03111 -0.02278 2.05194 D6 -2.11211 -0.00259 -0.00334 -0.05770 -0.06102 -2.17313 D7 -0.08764 0.00189 0.00436 -0.02875 -0.02408 -0.11172 D8 -1.10389 0.00028 0.01289 -0.02570 -0.01312 -1.11702 D9 0.99246 -0.00178 0.00096 -0.05229 -0.05136 0.94110 D10 3.01693 0.00270 0.00866 -0.02333 -0.01442 3.00251 D11 -1.13100 0.00212 0.05693 -0.13476 -0.07789 -1.20889 D12 1.02723 -0.00030 0.06486 -0.14318 -0.07808 0.94915 D13 3.05017 0.00063 0.06653 -0.13842 -0.07181 2.97837 D14 3.06403 0.00125 0.06791 -0.10911 -0.04150 3.02252 D15 -1.06093 -0.00117 0.07584 -0.11753 -0.04170 -1.10263 D16 0.96201 -0.00025 0.07750 -0.11277 -0.03542 0.92659 D17 1.03960 0.00025 0.06533 -0.12144 -0.05619 0.98341 D18 -3.08536 -0.00217 0.07326 -0.12986 -0.05638 3.14144 D19 -1.06241 -0.00124 0.07492 -0.12510 -0.05011 -1.11252 D20 -2.03583 -0.00028 0.02002 -0.12041 -0.10050 -2.13633 D21 1.12176 -0.00094 0.01660 -0.14379 -0.12730 0.99446 D22 2.09826 0.00261 0.01629 -0.09337 -0.07684 2.02142 D23 -1.02733 0.00196 0.01288 -0.11675 -0.10364 -1.13097 D24 0.07608 -0.00193 0.00956 -0.11551 -0.10608 -0.03000 D25 -3.04951 -0.00259 0.00614 -0.13890 -0.13288 3.10080 D26 -0.00586 0.00032 -0.00006 -0.01949 -0.01955 -0.02541 D27 3.13872 0.00021 0.00095 -0.01929 -0.01835 3.12038 D28 3.11920 0.00100 0.00348 0.00466 0.00814 3.12734 D29 -0.01940 0.00088 0.00448 0.00486 0.00934 -0.01006 Item Value Threshold Converged? Maximum Force 0.016470 0.000450 NO RMS Force 0.003265 0.000300 NO Maximum Displacement 0.400342 0.001800 NO RMS Displacement 0.110427 0.001200 NO Predicted change in Energy=-1.242529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.369051 0.887420 -0.251283 2 6 0 1.677320 -0.217016 -0.431109 3 6 0 0.699829 -0.851872 0.526398 4 6 0 -0.739796 -0.912743 -0.051436 5 6 0 -1.391441 0.443434 -0.174186 6 6 0 -2.533000 0.730435 0.418799 7 1 0 1.032393 -1.873699 0.688941 8 1 0 0.681090 -0.354145 1.486497 9 1 0 -0.692649 -1.415171 -1.011927 10 1 0 3.062813 1.240228 -0.990399 11 1 0 2.275867 1.482196 0.637914 12 1 0 -1.355532 -1.520112 0.601511 13 1 0 1.814221 -0.772639 -1.342360 14 1 0 -0.879728 1.182734 -0.762987 15 1 0 -3.064829 0.000323 1.000466 16 1 0 -2.986986 1.700129 0.347478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315526 0.000000 3 C 2.533028 1.508427 0.000000 4 C 3.597979 2.543744 1.552455 0.000000 5 C 3.787396 3.149524 2.557742 1.509611 0.000000 6 C 4.950127 4.398500 3.600896 2.477243 1.318013 7 H 3.208497 2.101200 1.086807 2.147614 3.462523 8 H 2.722237 2.165292 1.081608 2.167069 2.772974 9 H 3.905702 2.718396 2.150056 1.084988 2.155117 10 H 1.073346 2.087093 3.501607 4.469537 4.597984 11 H 1.073831 2.094848 2.818547 3.912180 3.897137 12 H 4.516192 3.458693 2.162567 1.083683 2.111518 13 H 2.062542 1.076029 2.177247 2.865155 3.622117 14 H 3.302063 2.933929 2.880475 2.217410 1.074756 15 H 5.646314 4.958288 3.888910 2.710344 2.091980 16 H 5.450335 5.102685 4.487463 3.469307 2.096945 6 7 8 9 10 6 C 0.000000 7 H 4.423405 0.000000 8 H 3.556215 1.751729 0.000000 9 H 3.168200 2.465556 3.042213 0.000000 10 H 5.793000 4.079133 3.788092 4.599467 0.000000 11 H 4.872202 3.579226 2.575956 4.464168 1.824619 12 H 2.546522 2.415544 2.508089 1.747457 5.447516 13 H 4.925367 2.439215 3.075964 2.608914 2.394680 14 H 2.081946 3.886655 3.139798 2.616501 3.949513 15 H 1.074356 4.516218 3.793914 3.417686 6.561166 16 H 1.073078 5.389271 4.355707 4.100860 6.213010 11 12 13 14 15 11 H 0.000000 12 H 4.711925 0.000000 13 H 3.036261 3.792715 0.000000 14 H 3.465543 3.064901 3.378834 0.000000 15 H 5.554315 2.322193 5.467305 3.046723 0.000000 16 H 5.275365 3.618857 5.658774 2.437492 1.822578 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 2.351854 -0.938531 -0.127893 2 6 0 1.715737 0.141855 0.270515 3 6 0 0.649629 0.904765 -0.475632 4 6 0 -0.709876 0.908032 0.273935 5 6 0 -1.378427 -0.445150 0.303319 6 6 0 -2.589059 -0.641091 -0.179521 7 1 0 0.987846 1.935084 -0.547741 8 1 0 0.504815 0.533714 -1.481229 9 1 0 -0.536690 1.283368 1.277094 10 1 0 3.118118 -1.390616 0.472549 11 1 0 2.138896 -1.414012 -1.066871 12 1 0 -1.381769 1.600706 -0.219150 13 1 0 1.973644 0.575192 1.221063 14 1 0 -0.820858 -1.259298 0.729208 15 1 0 -3.166002 0.163266 -0.597118 16 1 0 -3.057156 -1.606685 -0.176145 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3428467 1.8564042 1.6160843 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 216.8889664848 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC_fopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.010547 -0.003583 -0.001186 Ang= -1.28 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=4722874. 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) = -231.691540896 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 -0.001572728 0.000962061 0.002299067 2 6 0.000127127 -0.001312797 -0.001807640 3 6 0.000157178 -0.000951284 -0.000324720 4 6 0.001213963 -0.000903736 0.000602199 5 6 -0.001761353 -0.002423709 0.002042538 6 6 0.001180426 0.002708502 -0.001809472 7 1 -0.000988421 -0.000571354 0.002208156 8 1 0.001616138 0.002961378 -0.000130282 9 1 -0.001467827 0.001469928 -0.002459818 10 1 -0.000405006 0.000532046 -0.000164787 11 1 0.000096342 -0.000192089 0.000826935 12 1 0.001040863 -0.002320939 -0.000046039 13 1 -0.000098534 -0.000155034 -0.001773659 14 1 0.000835438 -0.000359340 0.000536409 15 1 0.000147739 0.000297753 0.000858569 16 1 -0.000121345 0.000258615 -0.000857456 ------------------------------------------------------------------- Cartesian Forces: Max 0.002961378 RMS 0.001323755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007726648 RMS 0.002101357 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.99D-04 DEPred=-1.24D-03 R= 5.62D-01 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 1.4270D+00 1.0553D+00 Trust test= 5.62D-01 RLast= 3.52D-01 DXMaxT set to 1.06D+00 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00563 0.00627 0.01714 0.01745 Eigenvalues --- 0.03197 0.03208 0.03212 0.03233 0.04013 Eigenvalues --- 0.05228 0.05448 0.05743 0.09320 0.10206 Eigenvalues --- 0.12831 0.13512 0.15716 0.15981 0.16000 Eigenvalues --- 0.16000 0.16003 0.16051 0.19605 0.21980 Eigenvalues --- 0.22427 0.27464 0.31146 0.31770 0.34883 Eigenvalues --- 0.35304 0.35418 0.35545 0.36369 0.36540 Eigenvalues --- 0.36620 0.36647 0.36799 0.36802 0.59179 Eigenvalues --- 0.63060 0.65305 RFO step: Lambda=-6.83170220D-04 EMin= 2.31676676D-03 Quartic linear search produced a step of -0.26884. Iteration 1 RMS(Cart)= 0.06134638 RMS(Int)= 0.00115881 Iteration 2 RMS(Cart)= 0.00176047 RMS(Int)= 0.00005767 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00005766 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48598 0.00051 0.00000 -0.00015 -0.00015 2.48584 R2 2.02833 0.00003 -0.00001 -0.00009 -0.00009 2.02824 R3 2.02925 0.00057 0.00016 0.00041 0.00056 2.02981 R4 2.85051 -0.00088 0.00179 -0.00100 0.00079 2.85130 R5 2.03340 0.00157 -0.00052 0.00186 0.00134 2.03474 R6 2.93371 -0.00052 0.01295 -0.00385 0.00911 2.94282 R7 2.05377 0.00056 -0.00090 -0.00092 -0.00182 2.05195 R8 2.04394 0.00122 0.00052 0.00221 0.00272 2.04667 R9 2.85275 0.00025 0.00060 -0.00179 -0.00119 2.85156 R10 2.05033 0.00143 -0.00012 0.00279 0.00267 2.05300 R11 2.04786 0.00068 -0.00064 -0.00037 -0.00100 2.04686 R12 2.49068 -0.00115 -0.00096 -0.00069 -0.00166 2.48903 R13 2.03099 -0.00014 0.00034 0.00006 0.00040 2.03139 R14 2.03024 0.00019 0.00006 0.00019 0.00025 2.03049 R15 2.02782 0.00034 0.00009 0.00020 0.00029 2.02811 A1 2.11963 0.00055 0.00158 0.00037 0.00195 2.12158 A2 2.13243 -0.00064 -0.00132 -0.00081 -0.00213 2.13029 A3 2.03112 0.00008 -0.00026 0.00045 0.00019 2.03131 A4 2.22347 -0.00702 -0.00979 -0.00909 -0.01892 2.20455 A5 2.07416 0.00311 0.00125 0.00354 0.00475 2.07890 A6 1.98525 0.00393 0.00846 0.00605 0.01446 1.99971 A7 1.96185 -0.00270 0.01172 -0.00988 0.00184 1.96369 A8 1.86748 0.00309 0.00101 0.01114 0.01236 1.87984 A9 1.96169 -0.00208 -0.01054 -0.00665 -0.01718 1.94451 A10 1.87818 0.00026 0.00211 0.00254 0.00473 1.88291 A11 1.90961 0.00205 -0.00073 0.00227 0.00137 1.91099 A12 1.88095 -0.00043 -0.00398 0.00163 -0.00227 1.87868 A13 1.97723 -0.00565 0.00821 -0.01331 -0.00509 1.97214 A14 1.88321 0.00358 0.00431 0.00622 0.01045 1.89366 A15 1.90139 0.00015 -0.00191 0.00224 0.00030 1.90169 A16 1.94205 -0.00118 -0.00689 -0.00590 -0.01266 1.92939 A17 1.88308 0.00415 -0.00185 0.00953 0.00772 1.89079 A18 1.87396 -0.00086 -0.00253 0.00203 -0.00045 1.87351 A19 2.13283 0.00773 0.00834 0.01090 0.01922 2.15206 A20 2.04540 -0.00461 -0.00448 -0.00952 -0.01401 2.03139 A21 2.10490 -0.00312 -0.00388 -0.00129 -0.00518 2.09973 A22 2.12275 0.00068 0.00085 0.00155 0.00240 2.12515 A23 2.13329 -0.00083 -0.00143 -0.00190 -0.00333 2.12996 A24 2.02713 0.00015 0.00058 0.00034 0.00093 2.02806 D1 3.11124 0.00096 0.00088 0.02013 0.02097 3.13221 D2 -0.00176 0.00016 0.00347 -0.00301 0.00049 -0.00127 D3 -0.02667 0.00086 -0.00135 0.01654 0.01516 -0.01151 D4 -3.13966 0.00005 0.00124 -0.00659 -0.00532 3.13820 D5 2.05194 -0.00083 0.00612 -0.02011 -0.01393 2.03802 D6 -2.17313 -0.00010 0.01640 -0.01559 0.00083 -2.17230 D7 -0.11172 0.00015 0.00647 -0.01033 -0.00400 -0.11572 D8 -1.11702 -0.00006 0.00353 0.00201 0.00564 -1.11137 D9 0.94110 0.00067 0.01381 0.00653 0.02040 0.96150 D10 3.00251 0.00092 0.00388 0.01179 0.01557 3.01807 D11 -1.20889 0.00336 0.02094 0.04939 0.07035 -1.13854 D12 0.94915 0.00066 0.02099 0.03741 0.05832 1.00747 D13 2.97837 0.00166 0.01930 0.04437 0.06366 3.04203 D14 3.02252 0.00096 0.01116 0.03981 0.05106 3.07358 D15 -1.10263 -0.00174 0.01121 0.02783 0.03903 -1.06360 D16 0.92659 -0.00074 0.00952 0.03479 0.04437 0.97096 D17 0.98341 0.00023 0.01511 0.03525 0.05037 1.03378 D18 3.14144 -0.00247 0.01516 0.02327 0.03834 -3.10340 D19 -1.11252 -0.00147 0.01347 0.03023 0.04369 -1.06883 D20 -2.13633 0.00022 0.02702 -0.03743 -0.01033 -2.14667 D21 0.99446 0.00013 0.03422 -0.02755 0.00672 1.00118 D22 2.02142 0.00051 0.02066 -0.03150 -0.01093 2.01049 D23 -1.13097 0.00042 0.02786 -0.02163 0.00612 -1.12485 D24 -0.03000 -0.00029 0.02852 -0.03641 -0.00784 -0.03784 D25 3.10080 -0.00038 0.03572 -0.02654 0.00921 3.11000 D26 -0.02541 0.00070 0.00526 0.01633 0.02160 -0.00381 D27 3.12038 0.00054 0.00493 0.01862 0.02357 -3.13924 D28 3.12734 0.00079 -0.00219 0.00617 0.00396 3.13130 D29 -0.01006 0.00063 -0.00251 0.00846 0.00593 -0.00413 Item Value Threshold Converged? Maximum Force 0.007727 0.000450 NO RMS Force 0.002101 0.000300 NO Maximum Displacement 0.153669 0.001800 NO RMS Displacement 0.061244 0.001200 NO Predicted change in Energy=-4.699162D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.325726 0.907521 -0.224679 2 6 0 1.663102 -0.207740 -0.442681 3 6 0 0.713844 -0.884814 0.514965 4 6 0 -0.742984 -0.944630 -0.032007 5 6 0 -1.372246 0.418504 -0.183396 6 6 0 -2.499057 0.764218 0.404505 7 1 0 1.059010 -1.904567 0.656462 8 1 0 0.716613 -0.400011 1.483445 9 1 0 -0.732474 -1.467604 -0.984190 10 1 0 2.990671 1.318730 -0.960014 11 1 0 2.231208 1.456609 0.693647 12 1 0 -1.351114 -1.526853 0.649473 13 1 0 1.791234 -0.718136 -1.382067 14 1 0 -0.852737 1.117226 -0.813832 15 1 0 -3.042353 0.081642 1.031754 16 1 0 -2.929823 1.739407 0.280931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315448 0.000000 3 C 2.521448 1.508842 0.000000 4 C 3.589508 2.549689 1.557275 0.000000 5 C 3.730393 3.110104 2.556974 1.508981 0.000000 6 C 4.867744 4.357292 3.613065 2.488875 1.317136 7 H 3.207619 2.110039 1.085844 2.154681 3.465981 8 H 2.686367 2.154709 1.083049 2.173391 2.794934 9 H 3.945968 2.760304 2.163087 1.086401 2.146622 10 H 1.073296 2.088105 3.495012 4.463651 4.522011 11 H 1.074129 2.093810 2.795815 3.890802 3.851201 12 H 4.495495 3.466751 2.166647 1.083153 2.116254 13 H 2.065912 1.076739 2.187985 2.880317 3.568805 14 H 3.239398 2.867531 2.868456 2.207838 1.074966 15 H 5.574672 4.939535 3.912815 2.733481 2.092683 16 H 5.344948 5.040829 4.496401 3.476241 2.094381 6 7 8 9 10 6 C 0.000000 7 H 4.454856 0.000000 8 H 3.586094 1.750664 0.000000 9 H 3.167068 2.468216 3.054314 0.000000 10 H 5.683881 4.090716 3.754451 4.650382 0.000000 11 H 4.789406 3.559906 2.522858 4.488827 1.824936 12 H 2.574255 2.439553 2.498155 1.747880 5.434970 13 H 4.878095 2.469690 3.076877 2.662538 2.401167 14 H 2.078299 3.866235 3.168966 2.593228 3.851462 15 H 1.074488 4.572422 3.816522 3.435074 6.472627 16 H 1.073230 5.415751 4.395411 4.088251 6.063758 11 12 13 14 15 11 H 0.000000 12 H 4.662191 0.000000 13 H 3.038368 3.828254 0.000000 14 H 3.449404 3.062808 3.268337 0.000000 15 H 5.460338 2.365096 5.461661 3.045167 0.000000 16 H 5.185224 3.646450 5.576151 2.428972 1.823344 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 2.302709 -0.962896 -0.142615 2 6 0 1.701198 0.124689 0.288367 3 6 0 0.668876 0.931131 -0.460344 4 6 0 -0.714014 0.941140 0.255631 5 6 0 -1.360540 -0.421312 0.308085 6 6 0 -2.556274 -0.673803 -0.183155 7 1 0 1.024612 1.955708 -0.512798 8 1 0 0.547701 0.573399 -1.475400 9 1 0 -0.580417 1.338618 1.257843 10 1 0 3.034971 -1.473446 0.453283 11 1 0 2.088790 -1.389411 -1.104944 12 1 0 -1.378859 1.613663 -0.272491 13 1 0 1.949792 0.509687 1.262711 14 1 0 -0.792826 -1.201659 0.781701 15 1 0 -3.147709 0.090456 -0.652875 16 1 0 -2.997789 -1.650715 -0.132843 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0716114 1.9025640 1.6385478 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 217.1679747254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC_fopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000094 0.001260 0.001446 Ang= -0.22 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=4722872. 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) = -231.692153000 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000782532 0.001128993 0.001323281 2 6 -0.001036558 -0.000948982 -0.001783099 3 6 -0.001011150 -0.000494768 -0.000678850 4 6 0.002093791 0.000056676 0.001611569 5 6 -0.000799667 -0.001207935 -0.000375503 6 6 0.000748610 0.001301076 -0.000884313 7 1 -0.000772890 -0.001138549 0.001519626 8 1 0.000308200 0.002048398 -0.000707808 9 1 -0.000077938 0.001381961 -0.001214593 10 1 0.000059584 0.000268947 0.000039076 11 1 0.000120271 -0.000229962 0.000493677 12 1 0.000703648 -0.002332882 0.000412439 13 1 -0.000156894 -0.000250671 -0.000770623 14 1 0.000450699 0.000047361 0.000727723 15 1 0.000013318 0.000134559 0.000498523 16 1 0.000139507 0.000235776 -0.000211124 ------------------------------------------------------------------- Cartesian Forces: Max 0.002332882 RMS 0.000951582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003964056 RMS 0.001288395 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -6.12D-04 DEPred=-4.70D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 1.7749D+00 5.1700D-01 Trust test= 1.30D+00 RLast= 1.72D-01 DXMaxT set to 1.06D+00 ITU= 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00578 0.00631 0.01731 0.01857 Eigenvalues --- 0.03158 0.03205 0.03210 0.03310 0.04032 Eigenvalues --- 0.04914 0.05410 0.05542 0.09334 0.10271 Eigenvalues --- 0.12615 0.12834 0.15494 0.15902 0.16000 Eigenvalues --- 0.16000 0.16003 0.16104 0.18795 0.21675 Eigenvalues --- 0.22262 0.24506 0.31055 0.31651 0.33976 Eigenvalues --- 0.35318 0.35392 0.35579 0.36422 0.36514 Eigenvalues --- 0.36618 0.36648 0.36799 0.36804 0.38784 Eigenvalues --- 0.62958 0.63136 RFO step: Lambda=-5.15111436D-04 EMin= 2.77411456D-03 Quartic linear search produced a step of 0.51904. Iteration 1 RMS(Cart)= 0.03569656 RMS(Int)= 0.00073011 Iteration 2 RMS(Cart)= 0.00112539 RMS(Int)= 0.00005249 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00005248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48584 0.00099 -0.00008 0.00130 0.00122 2.48705 R2 2.02824 0.00011 -0.00005 0.00027 0.00022 2.02846 R3 2.02981 0.00029 0.00029 0.00028 0.00057 2.03038 R4 2.85130 -0.00070 0.00041 -0.00005 0.00036 2.85166 R5 2.03474 0.00077 0.00070 0.00053 0.00123 2.03597 R6 2.94282 -0.00324 0.00473 -0.00720 -0.00247 2.94035 R7 2.05195 0.00102 -0.00094 0.00073 -0.00021 2.05174 R8 2.04667 0.00028 0.00141 0.00063 0.00205 2.04871 R9 2.85156 0.00026 -0.00062 -0.00036 -0.00098 2.85058 R10 2.05300 0.00040 0.00139 0.00100 0.00238 2.05538 R11 2.04686 0.00112 -0.00052 0.00142 0.00090 2.04776 R12 2.48903 -0.00060 -0.00086 -0.00103 -0.00189 2.48714 R13 2.03139 -0.00018 0.00021 -0.00023 -0.00003 2.03136 R14 2.03049 0.00020 0.00013 0.00043 0.00056 2.03105 R15 2.02811 0.00018 0.00015 0.00021 0.00036 2.02847 A1 2.12158 0.00049 0.00101 0.00236 0.00336 2.12494 A2 2.13029 -0.00050 -0.00111 -0.00237 -0.00348 2.12681 A3 2.03131 0.00000 0.00010 0.00003 0.00011 2.03142 A4 2.20455 -0.00396 -0.00982 -0.01032 -0.02019 2.18436 A5 2.07890 0.00203 0.00246 0.00468 0.00710 2.08600 A6 1.99971 0.00193 0.00751 0.00565 0.01311 2.01282 A7 1.96369 -0.00235 0.00096 -0.00834 -0.00752 1.95617 A8 1.87984 0.00219 0.00641 0.01195 0.01839 1.89822 A9 1.94451 -0.00066 -0.00892 -0.00645 -0.01545 1.92906 A10 1.88291 0.00014 0.00246 0.00399 0.00640 1.88931 A11 1.91099 0.00091 0.00071 -0.00310 -0.00258 1.90841 A12 1.87868 -0.00010 -0.00118 0.00309 0.00201 1.88069 A13 1.97214 -0.00368 -0.00264 -0.00687 -0.00956 1.96257 A14 1.89366 0.00159 0.00542 -0.00160 0.00366 1.89732 A15 1.90169 -0.00008 0.00016 0.00232 0.00249 1.90419 A16 1.92939 -0.00030 -0.00657 -0.00802 -0.01461 1.91478 A17 1.89079 0.00296 0.00401 0.01214 0.01619 1.90699 A18 1.87351 -0.00036 -0.00023 0.00264 0.00245 1.87596 A19 2.15206 0.00375 0.00998 0.01029 0.02023 2.17228 A20 2.03139 -0.00203 -0.00727 -0.00819 -0.01550 2.01589 A21 2.09973 -0.00171 -0.00269 -0.00200 -0.00472 2.09500 A22 2.12515 0.00042 0.00124 0.00208 0.00332 2.12847 A23 2.12996 -0.00051 -0.00173 -0.00256 -0.00430 2.12566 A24 2.02806 0.00009 0.00048 0.00053 0.00099 2.02905 D1 3.13221 0.00020 0.01089 0.00086 0.01173 -3.13925 D2 -0.00127 -0.00006 0.00026 -0.00084 -0.00057 -0.00183 D3 -0.01151 0.00048 0.00787 0.01187 0.01972 0.00821 D4 3.13820 0.00021 -0.00276 0.01017 0.00743 -3.13755 D5 2.03802 -0.00045 -0.00723 -0.01341 -0.02060 2.01742 D6 -2.17230 -0.00025 0.00043 -0.00568 -0.00520 -2.17750 D7 -0.11572 0.00060 -0.00208 0.00173 -0.00047 -0.11619 D8 -1.11137 -0.00019 0.00293 -0.01178 -0.00878 -1.12015 D9 0.96150 0.00001 0.01059 -0.00404 0.00661 0.96811 D10 3.01807 0.00086 0.00808 0.00336 0.01134 3.02942 D11 -1.13854 0.00189 0.03651 -0.05181 -0.01529 -1.15383 D12 1.00747 0.00019 0.03027 -0.06786 -0.03761 0.96986 D13 3.04203 0.00059 0.03304 -0.06432 -0.03127 3.01076 D14 3.07358 0.00048 0.02650 -0.06420 -0.03770 3.03588 D15 -1.06360 -0.00122 0.02026 -0.08025 -0.06001 -1.12361 D16 0.97096 -0.00082 0.02303 -0.07672 -0.05368 0.91728 D17 1.03378 0.00003 0.02614 -0.06844 -0.04228 0.99151 D18 -3.10340 -0.00167 0.01990 -0.08448 -0.06459 3.11520 D19 -1.06883 -0.00127 0.02267 -0.08095 -0.05826 -1.12709 D20 -2.14667 0.00022 -0.00536 -0.04385 -0.04915 -2.19581 D21 1.00118 -0.00029 0.00349 -0.06347 -0.05991 0.94127 D22 2.01049 0.00096 -0.00567 -0.03107 -0.03684 1.97365 D23 -1.12485 0.00045 0.00318 -0.05069 -0.04760 -1.17245 D24 -0.03784 -0.00019 -0.00407 -0.03692 -0.04097 -0.07881 D25 3.11000 -0.00070 0.00478 -0.05654 -0.05173 3.05827 D26 -0.00381 0.00012 0.01121 -0.00176 0.00944 0.00563 D27 -3.13924 -0.00025 0.01224 -0.01203 0.00020 -3.13904 D28 3.13130 0.00065 0.00205 0.01857 0.02063 -3.13126 D29 -0.00413 0.00028 0.00308 0.00831 0.01139 0.00726 Item Value Threshold Converged? Maximum Force 0.003964 0.000450 NO RMS Force 0.001288 0.000300 NO Maximum Displacement 0.151604 0.001800 NO RMS Displacement 0.036037 0.001200 NO Predicted change in Energy=-3.565891D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.297576 0.907344 -0.238547 2 6 0 1.660196 -0.223195 -0.457020 3 6 0 0.722535 -0.894172 0.516509 4 6 0 -0.736106 -0.952541 -0.021996 5 6 0 -1.357145 0.415952 -0.152368 6 6 0 -2.501822 0.769342 0.392649 7 1 0 1.063566 -1.911025 0.685389 8 1 0 0.732789 -0.379284 1.470516 9 1 0 -0.730785 -1.446750 -0.990881 10 1 0 2.951874 1.337864 -0.972554 11 1 0 2.195679 1.446435 0.685248 12 1 0 -1.337546 -1.555713 0.647857 13 1 0 1.792858 -0.734500 -1.396029 14 1 0 -0.796277 1.125253 -0.733607 15 1 0 -3.083005 0.088229 0.987186 16 1 0 -2.905766 1.756263 0.269964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316093 0.000000 3 C 2.509247 1.509032 0.000000 4 C 3.565009 2.542332 1.555965 0.000000 5 C 3.688614 3.099301 2.547330 1.508462 0.000000 6 C 4.842692 4.362277 3.630302 2.500912 1.316136 7 H 3.212420 2.123638 1.085732 2.158218 3.460708 8 H 2.650446 2.144725 1.084133 2.171144 2.762965 9 H 3.908802 2.738409 2.165573 1.087662 2.136607 10 H 1.073415 2.090720 3.488444 4.444176 4.482217 11 H 1.074431 2.092650 2.770752 3.853653 3.792895 12 H 4.479561 3.461620 2.167677 1.083629 2.127959 13 H 2.071269 1.077390 2.197474 2.886376 3.576696 14 H 3.140779 2.815861 2.819159 2.197097 1.074951 15 H 5.578890 4.967964 3.958381 2.758548 2.093938 16 H 5.296604 5.029390 4.500017 3.482855 2.091178 6 7 8 9 10 6 C 0.000000 7 H 4.470129 0.000000 8 H 3.597756 1.752732 0.000000 9 H 3.156230 2.499026 3.056143 0.000000 10 H 5.650645 4.107281 3.720420 4.616967 0.000000 11 H 4.755059 3.543194 2.467781 4.443436 1.825356 12 H 2.612767 2.427549 2.519333 1.750855 5.421959 13 H 4.889293 2.499677 3.076851 2.653342 2.411916 14 H 2.074611 3.832956 3.075684 2.585668 3.761772 15 H 1.074785 4.613258 3.874591 3.435381 6.466987 16 H 1.073422 5.420072 4.386453 4.071801 6.002570 11 12 13 14 15 11 H 0.000000 12 H 4.636591 0.000000 13 H 3.041457 3.827701 0.000000 14 H 3.326877 3.064147 3.255934 0.000000 15 H 5.458974 2.421635 5.489138 3.043957 0.000000 16 H 5.127689 3.683925 5.572836 2.419767 1.824324 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 2.271740 -0.977205 -0.137589 2 6 0 1.702522 0.126736 0.297617 3 6 0 0.680059 0.935156 -0.462782 4 6 0 -0.702557 0.949450 0.250799 5 6 0 -1.349380 -0.412967 0.280746 6 6 0 -2.561258 -0.671955 -0.162525 7 1 0 1.032700 1.959010 -0.541401 8 1 0 0.561105 0.548304 -1.468535 9 1 0 -0.567090 1.313590 1.266702 10 1 0 2.992887 -1.511052 0.451625 11 1 0 2.044209 -1.389949 -1.103132 12 1 0 -1.357946 1.645185 -0.259760 13 1 0 1.961445 0.509405 1.270907 14 1 0 -0.748202 -1.201686 0.695508 15 1 0 -3.185101 0.090910 -0.591501 16 1 0 -2.980762 -1.659006 -0.118006 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0451135 1.9205483 1.6461224 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 217.4576484103 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC_fopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000189 -0.000807 0.002312 Ang= 0.28 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=4722942. 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) = -231.692544788 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000433388 0.000367969 0.000248481 2 6 -0.000400338 -0.000272595 -0.000432673 3 6 -0.001166716 0.000311145 -0.000364108 4 6 0.000701559 -0.000259764 0.000712988 5 6 0.001023086 0.000064525 -0.000501944 6 6 0.000193767 0.000331460 0.000604558 7 1 -0.000158915 -0.000691719 0.000503358 8 1 -0.000138332 0.000491463 -0.000645862 9 1 0.000436136 0.000467889 0.000086602 10 1 0.000052933 0.000129512 0.000052696 11 1 -0.000113794 0.000028231 0.000017154 12 1 -0.000026281 -0.001135698 0.000071586 13 1 -0.000393240 0.000017969 0.000044110 14 1 -0.000305949 0.000160598 -0.000230142 15 1 -0.000166236 -0.000062085 -0.000176016 16 1 0.000028933 0.000051102 0.000009211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166716 RMS 0.000429630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001952419 RMS 0.000428471 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 DE= -3.92D-04 DEPred=-3.57D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 1.7749D+00 5.8827D-01 Trust test= 1.10D+00 RLast= 1.96D-01 DXMaxT set to 1.06D+00 ITU= 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00279 0.00612 0.00691 0.01728 0.01858 Eigenvalues --- 0.03191 0.03208 0.03262 0.03327 0.04099 Eigenvalues --- 0.04629 0.05410 0.05507 0.09273 0.10145 Eigenvalues --- 0.12535 0.12786 0.15568 0.15895 0.16000 Eigenvalues --- 0.16000 0.16005 0.16172 0.18911 0.21998 Eigenvalues --- 0.22171 0.23301 0.30142 0.31563 0.32309 Eigenvalues --- 0.35335 0.35387 0.35643 0.36070 0.36536 Eigenvalues --- 0.36599 0.36633 0.36685 0.36800 0.36809 Eigenvalues --- 0.62901 0.63114 RFO step: Lambda=-8.28463611D-05 EMin= 2.78843923D-03 Quartic linear search produced a step of 0.15714. Iteration 1 RMS(Cart)= 0.01048436 RMS(Int)= 0.00006371 Iteration 2 RMS(Cart)= 0.00009888 RMS(Int)= 0.00001025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48705 0.00068 0.00019 0.00078 0.00098 2.48803 R2 2.02846 0.00005 0.00004 0.00006 0.00010 2.02856 R3 2.03038 0.00004 0.00009 -0.00005 0.00004 2.03042 R4 2.85166 -0.00010 0.00006 0.00038 0.00044 2.85210 R5 2.03597 -0.00010 0.00019 -0.00063 -0.00044 2.03554 R6 2.94035 -0.00195 -0.00039 -0.00408 -0.00447 2.93588 R7 2.05174 0.00068 -0.00003 0.00106 0.00103 2.05276 R8 2.04871 -0.00034 0.00032 -0.00092 -0.00060 2.04812 R9 2.85058 0.00020 -0.00015 0.00033 0.00018 2.85076 R10 2.05538 -0.00029 0.00037 -0.00076 -0.00039 2.05499 R11 2.04776 0.00069 0.00014 0.00115 0.00129 2.04905 R12 2.48714 0.00022 -0.00030 0.00043 0.00013 2.48727 R13 2.03136 0.00007 0.00000 0.00029 0.00029 2.03165 R14 2.03105 0.00003 0.00009 -0.00001 0.00007 2.03112 R15 2.02847 0.00004 0.00006 0.00002 0.00008 2.02855 A1 2.12494 0.00023 0.00053 0.00103 0.00155 2.12650 A2 2.12681 -0.00017 -0.00055 -0.00069 -0.00124 2.12557 A3 2.03142 -0.00006 0.00002 -0.00032 -0.00030 2.03112 A4 2.18436 -0.00037 -0.00317 0.00101 -0.00216 2.18220 A5 2.08600 0.00044 0.00112 0.00074 0.00185 2.08785 A6 2.01282 -0.00006 0.00206 -0.00176 0.00029 2.01311 A7 1.95617 -0.00054 -0.00118 -0.00083 -0.00203 1.95414 A8 1.89822 0.00057 0.00289 0.00150 0.00440 1.90262 A9 1.92906 -0.00009 -0.00243 -0.00065 -0.00310 1.92596 A10 1.88931 -0.00007 0.00101 -0.00037 0.00064 1.88995 A11 1.90841 0.00009 -0.00041 -0.00062 -0.00106 1.90735 A12 1.88069 0.00007 0.00032 0.00106 0.00139 1.88208 A13 1.96257 -0.00162 -0.00150 -0.00462 -0.00614 1.95644 A14 1.89732 0.00026 0.00058 -0.00160 -0.00105 1.89627 A15 1.90419 0.00018 0.00039 0.00151 0.00191 1.90610 A16 1.91478 0.00039 -0.00230 0.00161 -0.00071 1.91407 A17 1.90699 0.00105 0.00254 0.00374 0.00630 1.91329 A18 1.87596 -0.00021 0.00039 -0.00051 -0.00012 1.87584 A19 2.17228 0.00012 0.00318 -0.00147 0.00171 2.17399 A20 2.01589 0.00023 -0.00244 0.00211 -0.00033 2.01556 A21 2.09500 -0.00035 -0.00074 -0.00063 -0.00137 2.09363 A22 2.12847 0.00008 0.00052 0.00020 0.00071 2.12917 A23 2.12566 -0.00007 -0.00068 -0.00007 -0.00075 2.12491 A24 2.02905 -0.00001 0.00016 -0.00011 0.00004 2.02909 D1 -3.13925 0.00003 0.00184 0.00254 0.00438 -3.13487 D2 -0.00183 -0.00002 -0.00009 0.00032 0.00023 -0.00160 D3 0.00821 -0.00006 0.00310 -0.00307 0.00003 0.00825 D4 -3.13755 -0.00011 0.00117 -0.00528 -0.00411 3.14152 D5 2.01742 -0.00001 -0.00324 0.01264 0.00941 2.02683 D6 -2.17750 -0.00006 -0.00082 0.01265 0.01184 -2.16566 D7 -0.11619 0.00031 -0.00007 0.01448 0.01438 -0.10181 D8 -1.12015 0.00004 -0.00138 0.01476 0.01339 -1.10676 D9 0.96811 0.00000 0.00104 0.01478 0.01583 0.98394 D10 3.02942 0.00037 0.00178 0.01660 0.01837 3.04779 D11 -1.15383 0.00039 -0.00240 -0.01385 -0.01626 -1.17009 D12 0.96986 0.00000 -0.00591 -0.01594 -0.02185 0.94801 D13 3.01076 0.00000 -0.00491 -0.01660 -0.02152 2.98924 D14 3.03588 0.00006 -0.00592 -0.01496 -0.02089 3.01499 D15 -1.12361 -0.00033 -0.00943 -0.01705 -0.02648 -1.15010 D16 0.91728 -0.00033 -0.00843 -0.01772 -0.02615 0.89113 D17 0.99151 -0.00003 -0.00664 -0.01569 -0.02233 0.96918 D18 3.11520 -0.00042 -0.01015 -0.01778 -0.02792 3.08727 D19 -1.12709 -0.00042 -0.00915 -0.01844 -0.02759 -1.15468 D20 -2.19581 0.00010 -0.00772 0.01595 0.00824 -2.18758 D21 0.94127 0.00001 -0.00941 0.01954 0.01014 0.95141 D22 1.97365 0.00058 -0.00579 0.01993 0.01413 1.98778 D23 -1.17245 0.00048 -0.00748 0.02353 0.01604 -1.15641 D24 -0.07881 -0.00001 -0.00644 0.01742 0.01097 -0.06784 D25 3.05827 -0.00010 -0.00813 0.02101 0.01288 3.07115 D26 0.00563 -0.00026 0.00148 -0.00673 -0.00525 0.00039 D27 -3.13904 -0.00008 0.00003 0.00251 0.00254 -3.13650 D28 -3.13126 -0.00016 0.00324 -0.01048 -0.00724 -3.13849 D29 0.00726 0.00002 0.00179 -0.00125 0.00055 0.00780 Item Value Threshold Converged? Maximum Force 0.001952 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.036285 0.001800 NO RMS Displacement 0.010499 0.001200 NO Predicted change in Energy=-4.919366D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.300388 0.903333 -0.240537 2 6 0 1.659160 -0.225957 -0.457312 3 6 0 0.718459 -0.889247 0.518910 4 6 0 -0.734640 -0.954012 -0.026960 5 6 0 -1.356327 0.415014 -0.149478 6 6 0 -2.499539 0.767727 0.399213 7 1 0 1.058524 -1.904160 0.704120 8 1 0 0.722224 -0.360083 1.464760 9 1 0 -0.718975 -1.437377 -1.000959 10 1 0 2.954288 1.333309 -0.975293 11 1 0 2.198441 1.443903 0.682416 12 1 0 -1.336386 -1.569524 0.632417 13 1 0 1.786901 -0.739143 -1.395713 14 1 0 -0.797644 1.126416 -0.730534 15 1 0 -3.083203 0.084166 0.988558 16 1 0 -2.903051 1.755137 0.278708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316609 0.000000 3 C 2.508506 1.509265 0.000000 4 C 3.564652 2.538809 1.553598 0.000000 5 C 3.690300 3.098188 2.540193 1.508555 0.000000 6 C 4.844272 4.360713 3.621519 2.502174 1.316207 7 H 3.211950 2.127453 1.086276 2.157011 3.455243 8 H 2.644780 2.142475 1.083818 2.168049 2.743523 9 H 3.895346 2.723714 2.162560 1.087456 2.136022 10 H 1.073467 2.092121 3.488743 4.442901 4.484043 11 H 1.074454 2.092423 2.767791 3.854371 3.793025 12 H 4.483659 3.459187 2.167498 1.084311 2.133108 13 H 2.072638 1.077160 2.197698 2.877120 3.572822 14 H 3.144466 2.817703 2.814707 2.197081 1.075102 15 H 5.582541 4.967567 3.952308 2.761310 2.094442 16 H 5.298204 5.027945 4.490634 3.483522 2.090844 6 7 8 9 10 6 C 0.000000 7 H 4.460017 0.000000 8 H 3.575906 1.753809 0.000000 9 H 3.161229 2.506927 3.052440 0.000000 10 H 5.652732 4.110421 3.715313 4.601111 0.000000 11 H 4.754833 3.536864 2.458789 4.432476 1.825249 12 H 2.621078 2.419238 2.528521 1.751164 5.424118 13 H 4.885281 2.509401 3.075634 2.631117 2.415492 14 H 2.073989 3.832490 3.055977 2.579215 3.765595 15 H 1.074824 4.603069 3.860751 3.444248 6.470577 16 H 1.073463 5.409760 4.361593 4.074295 6.004905 11 12 13 14 15 11 H 0.000000 12 H 4.645239 0.000000 13 H 3.041985 3.815463 0.000000 14 H 3.327725 3.068545 3.256170 0.000000 15 H 5.462451 2.431645 5.484568 3.043902 0.000000 16 H 5.126897 3.692278 5.569628 2.417974 1.824414 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 2.275067 -0.973372 -0.134885 2 6 0 1.701715 0.130630 0.296282 3 6 0 0.674253 0.928907 -0.468543 4 6 0 -0.700889 0.949938 0.254098 5 6 0 -1.348500 -0.412265 0.281328 6 6 0 -2.559748 -0.672181 -0.163332 7 1 0 1.023258 1.952872 -0.566959 8 1 0 0.548309 0.523821 -1.465892 9 1 0 -0.553835 1.305689 1.271141 10 1 0 2.996966 -1.504550 0.455914 11 1 0 2.046556 -1.390784 -1.098214 12 1 0 -1.355963 1.654648 -0.245893 13 1 0 1.956752 0.518466 1.268297 14 1 0 -0.748618 -1.201390 0.697584 15 1 0 -3.186324 0.090828 -0.588148 16 1 0 -2.978487 -1.659541 -0.117510 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0621737 1.9209525 1.6482455 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 217.5400605456 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC_fopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001365 -0.000311 -0.000392 Ang= 0.17 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=4722969. 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) = -231.692611131 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088976 -0.000014570 -0.000023575 2 6 -0.000161880 0.000239146 -0.000054445 3 6 -0.000216235 -0.000044173 -0.000003818 4 6 0.000185140 -0.000036700 0.000389421 5 6 0.000108182 -0.000187793 -0.000634673 6 6 -0.000053096 0.000084387 0.000100251 7 1 0.000155181 -0.000200691 0.000250393 8 1 -0.000063228 0.000168268 -0.000199681 9 1 0.000191459 0.000249429 -0.000005160 10 1 0.000095068 -0.000072896 0.000062646 11 1 0.000020879 -0.000008126 0.000042836 12 1 -0.000063291 -0.000266656 -0.000120155 13 1 -0.000126728 -0.000055169 -0.000039321 14 1 -0.000114973 0.000040990 -0.000005192 15 1 0.000037963 0.000015244 0.000026825 16 1 0.000094535 0.000089311 0.000213647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634673 RMS 0.000165179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000390732 RMS 0.000131902 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -6.63D-05 DEPred=-4.92D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 8.64D-02 DXNew= 1.7749D+00 2.5926D-01 Trust test= 1.35D+00 RLast= 8.64D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00312 0.00422 0.00619 0.01709 0.01882 Eigenvalues --- 0.03196 0.03207 0.03254 0.03489 0.04130 Eigenvalues --- 0.04536 0.05414 0.05475 0.09208 0.10216 Eigenvalues --- 0.12737 0.12889 0.15602 0.15918 0.15998 Eigenvalues --- 0.16000 0.16004 0.16097 0.19181 0.21827 Eigenvalues --- 0.22303 0.22986 0.30506 0.31491 0.32112 Eigenvalues --- 0.35277 0.35376 0.35678 0.35836 0.36552 Eigenvalues --- 0.36594 0.36651 0.36674 0.36801 0.36820 Eigenvalues --- 0.63021 0.63344 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-6.69919754D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55521 -0.55521 Iteration 1 RMS(Cart)= 0.01908094 RMS(Int)= 0.00016215 Iteration 2 RMS(Cart)= 0.00026056 RMS(Int)= 0.00000694 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48803 -0.00006 0.00054 -0.00038 0.00016 2.48819 R2 2.02856 -0.00001 0.00005 -0.00010 -0.00004 2.02852 R3 2.03042 0.00003 0.00002 0.00007 0.00009 2.03052 R4 2.85210 -0.00012 0.00024 -0.00026 -0.00001 2.85209 R5 2.03554 0.00005 -0.00024 0.00025 0.00001 2.03555 R6 2.93588 -0.00035 -0.00248 -0.00005 -0.00253 2.93334 R7 2.05276 0.00028 0.00057 0.00042 0.00099 2.05375 R8 2.04812 -0.00009 -0.00033 0.00002 -0.00031 2.04781 R9 2.85076 0.00003 0.00010 -0.00037 -0.00027 2.85048 R10 2.05499 -0.00010 -0.00022 -0.00005 -0.00027 2.05473 R11 2.04905 0.00011 0.00072 -0.00012 0.00059 2.04964 R12 2.48727 0.00012 0.00007 0.00010 0.00018 2.48745 R13 2.03165 -0.00003 0.00016 -0.00010 0.00006 2.03171 R14 2.03112 -0.00002 0.00004 -0.00006 -0.00002 2.03111 R15 2.02855 0.00002 0.00004 0.00005 0.00009 2.02864 A1 2.12650 0.00001 0.00086 -0.00008 0.00078 2.12728 A2 2.12557 -0.00001 -0.00069 -0.00003 -0.00072 2.12485 A3 2.03112 0.00000 -0.00017 0.00010 -0.00007 2.03105 A4 2.18220 -0.00003 -0.00120 -0.00074 -0.00195 2.18025 A5 2.08785 0.00013 0.00103 0.00061 0.00163 2.08948 A6 2.01311 -0.00009 0.00016 0.00016 0.00032 2.01344 A7 1.95414 -0.00028 -0.00113 -0.00121 -0.00235 1.95179 A8 1.90262 0.00009 0.00244 0.00005 0.00249 1.90511 A9 1.92596 0.00003 -0.00172 -0.00060 -0.00233 1.92363 A10 1.88995 0.00017 0.00035 0.00209 0.00245 1.89240 A11 1.90735 0.00003 -0.00059 -0.00020 -0.00080 1.90655 A12 1.88208 -0.00003 0.00077 -0.00004 0.00074 1.88282 A13 1.95644 -0.00039 -0.00341 -0.00151 -0.00492 1.95151 A14 1.89627 0.00009 -0.00059 0.00097 0.00037 1.89664 A15 1.90610 0.00007 0.00106 0.00035 0.00142 1.90752 A16 1.91407 0.00006 -0.00039 -0.00032 -0.00073 1.91334 A17 1.91329 0.00022 0.00350 0.00014 0.00364 1.91693 A18 1.87584 -0.00004 -0.00006 0.00047 0.00041 1.87625 A19 2.17399 -0.00004 0.00095 0.00024 0.00116 2.17515 A20 2.01556 0.00013 -0.00018 0.00008 -0.00012 2.01544 A21 2.09363 -0.00009 -0.00076 -0.00035 -0.00113 2.09250 A22 2.12917 -0.00003 0.00039 -0.00023 0.00015 2.12933 A23 2.12491 0.00004 -0.00042 0.00023 -0.00020 2.12471 A24 2.02909 -0.00001 0.00002 0.00004 0.00005 2.02915 D1 -3.13487 -0.00014 0.00243 -0.00644 -0.00401 -3.13888 D2 -0.00160 -0.00009 0.00013 -0.00241 -0.00228 -0.00388 D3 0.00825 0.00000 0.00002 -0.00031 -0.00029 0.00796 D4 3.14152 0.00006 -0.00228 0.00372 0.00144 -3.14023 D5 2.02683 0.00002 0.00522 0.01395 0.01918 2.04601 D6 -2.16566 0.00012 0.00658 0.01584 0.02241 -2.14324 D7 -0.10181 0.00015 0.00799 0.01547 0.02345 -0.07836 D8 -1.10676 -0.00004 0.00744 0.01007 0.01751 -1.08924 D9 0.98394 0.00006 0.00879 0.01196 0.02075 1.00469 D10 3.04779 0.00010 0.01020 0.01159 0.02178 3.06957 D11 -1.17009 0.00007 -0.00903 -0.00042 -0.00946 -1.17954 D12 0.94801 -0.00005 -0.01213 -0.00114 -0.01327 0.93474 D13 2.98924 0.00000 -0.01195 0.00016 -0.01179 2.97745 D14 3.01499 0.00002 -0.01160 -0.00112 -0.01272 3.00227 D15 -1.15010 -0.00010 -0.01470 -0.00183 -0.01653 -1.16663 D16 0.89113 -0.00006 -0.01452 -0.00053 -0.01505 0.87608 D17 0.96918 -0.00006 -0.01240 -0.00214 -0.01454 0.95463 D18 3.08727 -0.00017 -0.01550 -0.00286 -0.01836 3.06891 D19 -1.15468 -0.00013 -0.01532 -0.00156 -0.01688 -1.17156 D20 -2.18758 0.00023 0.00457 0.03610 0.04068 -2.14690 D21 0.95141 0.00001 0.00563 0.02237 0.02801 0.97942 D22 1.98778 0.00033 0.00785 0.03609 0.04393 2.03172 D23 -1.15641 0.00012 0.00890 0.02236 0.03126 -1.12515 D24 -0.06784 0.00021 0.00609 0.03562 0.04171 -0.02612 D25 3.07115 0.00000 0.00715 0.02190 0.02904 3.10019 D26 0.00039 -0.00007 -0.00291 -0.00365 -0.00656 -0.00617 D27 -3.13650 -0.00033 0.00141 -0.01488 -0.01347 3.13321 D28 -3.13849 0.00015 -0.00402 0.01065 0.00663 -3.13186 D29 0.00780 -0.00010 0.00030 -0.00058 -0.00028 0.00753 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.061380 0.001800 NO RMS Displacement 0.019100 0.001200 NO Predicted change in Energy=-3.362155D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.301430 0.902292 -0.234862 2 6 0 1.654320 -0.222917 -0.455850 3 6 0 0.710479 -0.882662 0.519734 4 6 0 -0.735641 -0.960463 -0.039003 5 6 0 -1.361957 0.405939 -0.165407 6 6 0 -2.489685 0.767855 0.408958 7 1 0 1.055507 -1.893234 0.721811 8 1 0 0.702103 -0.340184 1.457793 9 1 0 -0.706640 -1.440553 -1.014158 10 1 0 2.960642 1.330254 -0.966005 11 1 0 2.201441 1.439657 0.690232 12 1 0 -1.338790 -1.582816 0.613147 13 1 0 1.779678 -0.735445 -1.394937 14 1 0 -0.814274 1.112210 -0.763015 15 1 0 -3.059857 0.092408 1.020434 16 1 0 -2.890135 1.757161 0.293444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316693 0.000000 3 C 2.507309 1.509259 0.000000 4 C 3.568195 2.535675 1.552257 0.000000 5 C 3.697512 3.094793 2.534739 1.508412 0.000000 6 C 4.836048 4.347677 3.602434 2.502884 1.316302 7 H 3.206635 2.129653 1.086800 2.158033 3.452171 8 H 2.639445 2.140677 1.083654 2.166160 2.729802 9 H 3.891620 2.714494 2.161549 1.087316 2.135264 10 H 1.073444 2.092624 3.488216 4.446260 4.492235 11 H 1.074504 2.092128 2.764996 3.862487 3.807689 12 H 4.488438 3.456990 2.167589 1.084624 2.135843 13 H 2.073688 1.077165 2.197914 2.866360 3.561513 14 H 3.167116 2.823272 2.819545 2.196896 1.075133 15 H 5.565526 4.949980 3.926435 2.762775 2.094608 16 H 5.287935 5.013404 4.470380 3.483942 2.090855 6 7 8 9 10 6 C 0.000000 7 H 4.443834 0.000000 8 H 3.537700 1.754573 0.000000 9 H 3.175150 2.514691 3.050559 0.000000 10 H 5.649149 4.107206 3.710278 4.596591 0.000000 11 H 4.747325 3.524532 2.450510 4.433677 1.825234 12 H 2.625244 2.416780 2.534325 1.751563 5.428150 13 H 4.872516 2.519032 3.074975 2.612269 2.417803 14 H 2.073428 3.838422 3.056278 2.567344 3.786652 15 H 1.074815 4.579101 3.811924 3.468020 6.459459 16 H 1.073513 5.392307 4.319577 4.086912 6.000004 11 12 13 14 15 11 H 0.000000 12 H 4.655589 0.000000 13 H 3.042513 3.804639 0.000000 14 H 3.363582 3.071172 3.246805 0.000000 15 H 5.441081 2.436047 5.471787 3.043572 0.000000 16 H 5.116873 3.696529 5.556156 2.416872 1.824479 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 2.278355 -0.968427 -0.133540 2 6 0 1.696988 0.133050 0.293592 3 6 0 0.665051 0.919931 -0.476984 4 6 0 -0.701625 0.954663 0.258198 5 6 0 -1.350410 -0.406456 0.299879 6 6 0 -2.548848 -0.678558 -0.171668 7 1 0 1.014724 1.941499 -0.600528 8 1 0 0.528908 0.493284 -1.463769 9 1 0 -0.542543 1.314612 1.271798 10 1 0 3.006002 -1.491352 0.457528 11 1 0 2.052980 -1.390019 -1.095842 12 1 0 -1.358280 1.660223 -0.239196 13 1 0 1.948432 0.527897 1.263725 14 1 0 -0.757852 -1.187905 0.740475 15 1 0 -3.166318 0.074318 -0.626791 16 1 0 -2.963122 -1.667779 -0.124264 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0463078 1.9251242 1.6546231 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 217.6449985683 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC_fopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003077 -0.000089 -0.000953 Ang= 0.37 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=4722999. 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) = -231.692649345 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078878 -0.000257579 -0.000052454 2 6 0.000215869 0.000251642 0.000262996 3 6 0.000243108 -0.000089431 -0.000000155 4 6 -0.000468685 -0.000169905 -0.000038367 5 6 -0.000035901 0.000115125 0.000123692 6 6 0.000183917 0.000085215 0.000300305 7 1 0.000130107 0.000133212 -0.000042505 8 1 -0.000056201 -0.000071962 0.000056508 9 1 0.000137218 -0.000042196 0.000043118 10 1 -0.000035615 -0.000019283 -0.000039612 11 1 -0.000033730 0.000051703 -0.000054128 12 1 -0.000104519 0.000200983 -0.000185850 13 1 -0.000014389 -0.000003229 -0.000028046 14 1 -0.000141282 -0.000085893 -0.000182444 15 1 -0.000043610 -0.000060388 -0.000135075 16 1 -0.000055167 -0.000038014 -0.000027980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468685 RMS 0.000143586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000528608 RMS 0.000126438 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -3.82D-05 DEPred=-3.36D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 1.7749D+00 3.3990D-01 Trust test= 1.14D+00 RLast= 1.13D-01 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00265 0.00317 0.00631 0.01723 0.01937 Eigenvalues --- 0.03187 0.03209 0.03233 0.03799 0.04153 Eigenvalues --- 0.04631 0.05422 0.05481 0.09174 0.10112 Eigenvalues --- 0.12778 0.13026 0.15581 0.15899 0.15998 Eigenvalues --- 0.16001 0.16004 0.16223 0.19445 0.21879 Eigenvalues --- 0.22286 0.22656 0.30428 0.31563 0.32387 Eigenvalues --- 0.35325 0.35352 0.35629 0.36204 0.36575 Eigenvalues --- 0.36614 0.36664 0.36752 0.36801 0.36857 Eigenvalues --- 0.63006 0.63557 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.89632249D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15565 -0.15430 -0.00134 Iteration 1 RMS(Cart)= 0.01237496 RMS(Int)= 0.00008803 Iteration 2 RMS(Cart)= 0.00013035 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48819 -0.00021 0.00003 -0.00030 -0.00028 2.48791 R2 2.02852 0.00000 -0.00001 0.00000 -0.00001 2.02851 R3 2.03052 -0.00002 0.00001 -0.00004 -0.00003 2.03049 R4 2.85209 0.00008 0.00000 0.00021 0.00021 2.85230 R5 2.03555 0.00002 0.00000 0.00008 0.00008 2.03562 R6 2.93334 0.00053 -0.00040 0.00143 0.00103 2.93438 R7 2.05375 -0.00009 0.00016 -0.00010 0.00006 2.05381 R8 2.04781 0.00001 -0.00005 -0.00002 -0.00007 2.04774 R9 2.85048 0.00005 -0.00004 0.00014 0.00010 2.85058 R10 2.05473 -0.00002 -0.00004 -0.00014 -0.00018 2.05455 R11 2.04964 -0.00017 0.00009 -0.00034 -0.00025 2.04940 R12 2.48745 -0.00002 0.00003 -0.00001 0.00002 2.48747 R13 2.03171 -0.00003 0.00001 -0.00005 -0.00004 2.03167 R14 2.03111 -0.00002 0.00000 -0.00003 -0.00004 2.03107 R15 2.02864 -0.00001 0.00001 -0.00003 -0.00002 2.02863 A1 2.12728 -0.00008 0.00012 -0.00044 -0.00032 2.12696 A2 2.12485 0.00008 -0.00011 0.00043 0.00031 2.12516 A3 2.03105 0.00001 -0.00001 0.00003 0.00001 2.03106 A4 2.18025 0.00036 -0.00031 0.00129 0.00099 2.18123 A5 2.08948 -0.00018 0.00026 -0.00060 -0.00035 2.08914 A6 2.01344 -0.00018 0.00005 -0.00069 -0.00064 2.01280 A7 1.95179 0.00026 -0.00037 0.00143 0.00106 1.95286 A8 1.90511 -0.00023 0.00039 -0.00158 -0.00118 1.90393 A9 1.92363 0.00003 -0.00037 0.00071 0.00034 1.92397 A10 1.89240 0.00006 0.00038 0.00026 0.00064 1.89304 A11 1.90655 -0.00013 -0.00013 -0.00055 -0.00067 1.90587 A12 1.88282 0.00001 0.00012 -0.00034 -0.00023 1.88260 A13 1.95151 0.00017 -0.00077 0.00021 -0.00057 1.95095 A14 1.89664 -0.00014 0.00006 -0.00044 -0.00039 1.89625 A15 1.90752 0.00010 0.00022 0.00034 0.00057 1.90809 A16 1.91334 0.00008 -0.00011 0.00139 0.00127 1.91462 A17 1.91693 -0.00024 0.00058 -0.00154 -0.00097 1.91596 A18 1.87625 0.00002 0.00006 0.00005 0.00012 1.87636 A19 2.17515 -0.00020 0.00018 -0.00099 -0.00081 2.17434 A20 2.01544 0.00011 -0.00002 0.00086 0.00084 2.01628 A21 2.09250 0.00009 -0.00018 0.00015 -0.00003 2.09247 A22 2.12933 -0.00007 0.00003 -0.00045 -0.00043 2.12890 A23 2.12471 0.00007 -0.00003 0.00045 0.00041 2.12512 A24 2.02915 0.00000 0.00001 0.00001 0.00002 2.02916 D1 -3.13888 0.00002 -0.00062 0.00038 -0.00024 -3.13912 D2 -0.00388 0.00003 -0.00035 0.00072 0.00036 -0.00352 D3 0.00796 -0.00007 -0.00004 -0.00271 -0.00276 0.00520 D4 -3.14023 -0.00006 0.00022 -0.00237 -0.00215 3.14080 D5 2.04601 -0.00001 0.00300 0.00400 0.00700 2.05301 D6 -2.14324 0.00007 0.00350 0.00418 0.00769 -2.13555 D7 -0.07836 -0.00004 0.00367 0.00323 0.00690 -0.07147 D8 -1.08924 -0.00002 0.00274 0.00368 0.00642 -1.08282 D9 1.00469 0.00007 0.00325 0.00386 0.00711 1.01180 D10 3.06957 -0.00004 0.00341 0.00290 0.00632 3.07588 D11 -1.17954 -0.00016 -0.00149 -0.00242 -0.00392 -1.18346 D12 0.93474 -0.00004 -0.00209 -0.00085 -0.00294 0.93179 D13 2.97745 -0.00004 -0.00186 -0.00085 -0.00271 2.97474 D14 3.00227 -0.00007 -0.00201 -0.00152 -0.00353 2.99874 D15 -1.16663 0.00005 -0.00261 0.00005 -0.00256 -1.16919 D16 0.87608 0.00005 -0.00238 0.00005 -0.00232 0.87376 D17 0.95463 -0.00004 -0.00229 -0.00095 -0.00325 0.95139 D18 3.06891 0.00008 -0.00289 0.00062 -0.00227 3.06664 D19 -1.17156 0.00009 -0.00266 0.00062 -0.00204 -1.17360 D20 -2.14690 0.00003 0.00634 0.01992 0.02626 -2.12064 D21 0.97942 0.00008 0.00437 0.02195 0.02632 1.00574 D22 2.03172 0.00003 0.00686 0.01940 0.02626 2.05797 D23 -1.12515 0.00008 0.00489 0.02143 0.02632 -1.09883 D24 -0.02612 0.00010 0.00651 0.01943 0.02593 -0.00019 D25 3.10019 0.00015 0.00454 0.02145 0.02599 3.12619 D26 -0.00617 -0.00010 -0.00103 -0.00334 -0.00436 -0.01054 D27 3.13321 0.00008 -0.00209 0.00258 0.00049 3.13370 D28 -3.13186 -0.00015 0.00102 -0.00545 -0.00443 -3.13629 D29 0.00753 0.00003 -0.00004 0.00046 0.00042 0.00795 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.051375 0.001800 NO RMS Displacement 0.012374 0.001200 NO Predicted change in Energy=-8.858139D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305249 0.901557 -0.230007 2 6 0 1.654980 -0.221269 -0.452962 3 6 0 0.706488 -0.879505 0.519296 4 6 0 -0.737263 -0.962143 -0.046351 5 6 0 -1.366989 0.402542 -0.174979 6 6 0 -2.483871 0.768814 0.417557 7 1 0 1.053329 -1.888489 0.726299 8 1 0 0.691664 -0.334414 1.455719 9 1 0 -0.701802 -1.442739 -1.020936 10 1 0 2.967590 1.327318 -0.959598 11 1 0 2.203282 1.440329 0.694036 12 1 0 -1.342010 -1.585594 0.603047 13 1 0 1.781393 -0.733797 -1.391954 14 1 0 -0.832101 1.103442 -0.790202 15 1 0 -3.042841 0.097289 1.043492 16 1 0 -2.888475 1.756159 0.299858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316547 0.000000 3 C 2.507922 1.509370 0.000000 4 C 3.572672 2.537135 1.552805 0.000000 5 C 3.706397 3.098179 2.534752 1.508464 0.000000 6 C 4.834525 4.343749 3.592450 2.502412 1.316313 7 H 3.204088 2.128911 1.086829 2.159010 3.452400 8 H 2.640635 2.140991 1.083620 2.166123 2.727697 9 H 3.894053 2.714592 2.161672 1.087219 2.136160 10 H 1.073439 2.092306 3.488521 4.449897 4.501046 11 H 1.074490 2.092163 2.766325 3.868701 3.818249 12 H 4.492483 3.458105 2.168391 1.084495 2.135095 13 H 2.073386 1.077206 2.197619 2.864685 3.561546 14 H 3.193359 2.837986 2.830922 2.197487 1.075112 15 H 5.556142 4.940686 3.909779 2.761493 2.094356 16 H 5.290168 5.011980 4.463030 3.483783 2.091093 6 7 8 9 10 6 C 0.000000 7 H 4.434903 0.000000 8 H 3.518368 1.754424 0.000000 9 H 3.183708 2.516348 3.050238 0.000000 10 H 5.650390 4.104638 3.711462 4.597979 0.000000 11 H 4.743077 3.521996 2.452521 4.437648 1.825225 12 H 2.623260 2.417558 2.535415 1.751455 5.431351 13 H 4.870796 2.519997 3.075103 2.608929 2.417062 14 H 2.073403 3.847892 3.071392 2.559932 3.810048 15 H 1.074796 4.563171 3.781907 3.480518 6.453729 16 H 1.073503 5.385456 4.303941 4.093774 6.005300 11 12 13 14 15 11 H 0.000000 12 H 4.661929 0.000000 13 H 3.042396 3.802794 0.000000 14 H 3.395586 3.071167 3.250832 0.000000 15 H 5.426572 2.432881 5.467663 3.043377 0.000000 16 H 5.116749 3.694698 5.556058 2.417218 1.824465 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 2.282488 -0.965889 -0.133351 2 6 0 1.697050 0.134566 0.290389 3 6 0 0.660480 0.915110 -0.480631 4 6 0 -0.703199 0.956142 0.260918 5 6 0 -1.353920 -0.403806 0.311593 6 6 0 -2.543456 -0.681579 -0.178844 7 1 0 1.010508 1.935334 -0.614132 8 1 0 0.518799 0.481002 -1.463335 9 1 0 -0.538458 1.321486 1.271577 10 1 0 3.013334 -1.483080 0.458806 11 1 0 2.055965 -1.393710 -1.092614 12 1 0 -1.361484 1.659585 -0.237036 13 1 0 1.948817 0.534209 1.258517 14 1 0 -0.771332 -1.179127 0.775634 15 1 0 -3.152091 0.066183 -0.653819 16 1 0 -2.960718 -1.669150 -0.124039 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0377914 1.9239438 1.6558220 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 217.6165769884 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC_fopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001719 0.000002 -0.000478 Ang= 0.20 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=4722955. 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) = -231.692659457 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069171 -0.000026635 -0.000059651 2 6 -0.000037496 0.000115284 0.000124607 3 6 0.000177369 -0.000066827 0.000056242 4 6 -0.000178219 -0.000063343 -0.000002200 5 6 -0.000020191 0.000039304 -0.000036272 6 6 -0.000018293 -0.000044928 -0.000048477 7 1 0.000009163 0.000070783 -0.000060302 8 1 -0.000013299 -0.000047890 0.000055802 9 1 0.000026116 0.000004064 0.000002738 10 1 0.000008091 -0.000026230 -0.000013652 11 1 0.000026185 -0.000004374 -0.000011469 12 1 -0.000003764 0.000108666 -0.000048741 13 1 0.000042104 -0.000033693 -0.000001481 14 1 0.000007101 -0.000019181 -0.000029682 15 1 0.000020796 -0.000006160 0.000018915 16 1 0.000023509 0.000001160 0.000053624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178219 RMS 0.000058019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166563 RMS 0.000047544 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -1.01D-05 DEPred=-8.86D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.74D-02 DXNew= 1.7749D+00 2.0210D-01 Trust test= 1.14D+00 RLast= 6.74D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00219 0.00350 0.00633 0.01730 0.01946 Eigenvalues --- 0.03191 0.03213 0.03228 0.04134 0.04163 Eigenvalues --- 0.04496 0.05419 0.05538 0.09189 0.10143 Eigenvalues --- 0.12672 0.12793 0.15519 0.15897 0.15999 Eigenvalues --- 0.16001 0.16005 0.16237 0.19091 0.22092 Eigenvalues --- 0.22441 0.23043 0.30107 0.31537 0.32434 Eigenvalues --- 0.35322 0.35372 0.35649 0.36088 0.36587 Eigenvalues --- 0.36640 0.36648 0.36782 0.36805 0.36939 Eigenvalues --- 0.63012 0.63505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-4.30861404D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17232 -0.09731 -0.21426 0.13925 Iteration 1 RMS(Cart)= 0.00512031 RMS(Int)= 0.00001240 Iteration 2 RMS(Cart)= 0.00001989 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48791 -0.00008 -0.00017 0.00006 -0.00011 2.48780 R2 2.02851 0.00000 -0.00002 0.00004 0.00002 2.02853 R3 2.03049 -0.00001 0.00000 -0.00005 -0.00005 2.03044 R4 2.85230 -0.00003 -0.00003 -0.00009 -0.00011 2.85218 R5 2.03562 0.00002 0.00007 -0.00002 0.00006 2.03568 R6 2.93438 0.00016 0.00061 -0.00007 0.00054 2.93492 R7 2.05381 -0.00007 -0.00006 -0.00008 -0.00014 2.05367 R8 2.04774 0.00002 0.00005 -0.00006 -0.00001 2.04773 R9 2.85058 -0.00003 -0.00003 0.00003 0.00000 2.85058 R10 2.05455 0.00000 0.00000 -0.00012 -0.00012 2.05443 R11 2.04940 -0.00009 -0.00018 -0.00003 -0.00020 2.04919 R12 2.48747 -0.00003 0.00000 -0.00002 -0.00002 2.48745 R13 2.03167 0.00001 -0.00004 0.00005 0.00001 2.03168 R14 2.03107 0.00000 -0.00002 0.00003 0.00002 2.03109 R15 2.02863 -0.00001 -0.00001 -0.00004 -0.00004 2.02858 A1 2.12696 -0.00005 -0.00021 -0.00010 -0.00031 2.12665 A2 2.12516 0.00004 0.00017 0.00011 0.00029 2.12545 A3 2.03106 0.00001 0.00004 -0.00002 0.00002 2.03108 A4 2.18123 0.00017 0.00033 0.00069 0.00102 2.18225 A5 2.08914 -0.00009 -0.00019 -0.00023 -0.00043 2.08871 A6 2.01280 -0.00008 -0.00013 -0.00046 -0.00058 2.01222 A7 1.95286 -0.00008 0.00029 -0.00048 -0.00019 1.95266 A8 1.90393 -0.00002 -0.00063 0.00015 -0.00048 1.90345 A9 1.92397 0.00006 0.00032 0.00027 0.00058 1.92455 A10 1.89304 0.00005 0.00020 -0.00002 0.00019 1.89322 A11 1.90587 0.00000 -0.00003 -0.00012 -0.00015 1.90573 A12 1.88260 -0.00002 -0.00018 0.00023 0.00005 1.88265 A13 1.95095 0.00001 0.00039 -0.00057 -0.00019 1.95076 A14 1.89625 -0.00001 0.00011 -0.00026 -0.00015 1.89610 A15 1.90809 0.00003 -0.00006 0.00027 0.00021 1.90830 A16 1.91462 0.00001 0.00026 0.00006 0.00033 1.91494 A17 1.91596 -0.00005 -0.00077 0.00030 -0.00047 1.91549 A18 1.87636 0.00001 0.00007 0.00022 0.00028 1.87665 A19 2.17434 -0.00011 -0.00029 -0.00052 -0.00081 2.17353 A20 2.01628 0.00003 0.00018 0.00028 0.00046 2.01674 A21 2.09247 0.00008 0.00010 0.00024 0.00034 2.09280 A22 2.12890 -0.00003 -0.00016 -0.00010 -0.00026 2.12864 A23 2.12512 0.00003 0.00016 0.00010 0.00026 2.12538 A24 2.02916 0.00000 0.00000 0.00000 0.00000 2.02917 D1 -3.13912 -0.00002 -0.00095 0.00027 -0.00069 -3.13980 D2 -0.00352 -0.00001 -0.00014 0.00018 0.00004 -0.00348 D3 0.00520 0.00001 -0.00050 0.00015 -0.00036 0.00485 D4 3.14080 0.00002 0.00031 0.00006 0.00037 3.14117 D5 2.05301 -0.00002 0.00133 -0.00315 -0.00182 2.05119 D6 -2.13555 -0.00002 0.00136 -0.00338 -0.00203 -2.13758 D7 -0.07147 -0.00001 0.00094 -0.00285 -0.00191 -0.07337 D8 -1.08282 -0.00003 0.00056 -0.00307 -0.00252 -1.08534 D9 1.01180 -0.00003 0.00058 -0.00330 -0.00273 1.00907 D10 3.07588 -0.00002 0.00016 -0.00277 -0.00261 3.07328 D11 -1.18346 -0.00003 0.00088 0.00199 0.00287 -1.18059 D12 0.93179 -0.00002 0.00154 0.00152 0.00306 0.93486 D13 2.97474 0.00001 0.00165 0.00179 0.00344 2.97818 D14 2.99874 0.00001 0.00135 0.00212 0.00346 3.00221 D15 -1.16919 0.00002 0.00201 0.00165 0.00366 -1.16553 D16 0.87376 0.00005 0.00211 0.00192 0.00403 0.87779 D17 0.95139 0.00000 0.00146 0.00192 0.00338 0.95476 D18 3.06664 0.00001 0.00212 0.00145 0.00357 3.07021 D19 -1.17360 0.00004 0.00222 0.00172 0.00395 -1.16965 D20 -2.12064 0.00002 0.00643 0.00239 0.00882 -2.11182 D21 1.00574 0.00001 0.00522 0.00263 0.00785 1.01359 D22 2.05797 0.00003 0.00585 0.00305 0.00890 2.06688 D23 -1.09883 0.00001 0.00465 0.00329 0.00793 -1.09090 D24 -0.00019 0.00003 0.00607 0.00257 0.00864 0.00845 D25 3.12619 0.00002 0.00486 0.00280 0.00767 3.13385 D26 -0.01054 0.00001 -0.00051 -0.00032 -0.00083 -0.01137 D27 3.13370 -0.00006 -0.00128 -0.00075 -0.00203 3.13167 D28 -3.13629 0.00003 0.00074 -0.00056 0.00018 -3.13611 D29 0.00795 -0.00004 -0.00002 -0.00100 -0.00102 0.00692 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.019990 0.001800 NO RMS Displacement 0.005126 0.001200 NO Predicted change in Energy=-1.259809D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.302349 0.903532 -0.228193 2 6 0 1.654216 -0.220433 -0.451273 3 6 0 0.705418 -0.880762 0.519172 4 6 0 -0.737905 -0.963768 -0.048298 5 6 0 -1.366878 0.401029 -0.179378 6 6 0 -2.479386 0.770578 0.419296 7 1 0 1.053201 -1.889655 0.724652 8 1 0 0.688892 -0.337405 1.456567 9 1 0 -0.701208 -1.445793 -1.022061 10 1 0 2.965293 1.329387 -0.957199 11 1 0 2.198335 1.443036 0.695162 12 1 0 -1.343904 -1.585661 0.601248 13 1 0 1.783418 -0.733333 -1.389720 14 1 0 -0.835179 1.098906 -0.800780 15 1 0 -3.034545 0.101736 1.051478 16 1 0 -2.883494 1.758106 0.301644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316487 0.000000 3 C 2.508475 1.509310 0.000000 4 C 3.572438 2.537160 1.553092 0.000000 5 C 3.703798 3.096313 2.534832 1.508463 0.000000 6 C 4.827204 4.338970 3.588854 2.501870 1.316302 7 H 3.204712 2.128455 1.086757 2.159347 3.452722 8 H 2.642268 2.141352 1.083613 2.166264 2.729065 9 H 3.894985 2.715756 2.161772 1.087157 2.136348 10 H 1.073452 2.092087 3.488763 4.449533 4.498284 11 H 1.074461 2.092249 2.767636 3.868713 3.815933 12 H 4.492128 3.458377 2.168719 1.084387 2.134676 13 H 2.073104 1.077238 2.197200 2.865237 3.560347 14 H 3.195326 2.838997 2.834572 2.197798 1.075117 15 H 5.546428 4.934221 3.903328 2.760319 2.094205 16 H 5.282422 5.007226 4.459959 3.483477 2.091211 6 7 8 9 10 6 C 0.000000 7 H 4.432747 0.000000 8 H 3.513053 1.754395 0.000000 9 H 3.186178 2.515148 3.050328 0.000000 10 H 5.643716 4.104504 3.713013 4.598811 0.000000 11 H 4.733854 3.524065 2.455224 4.438641 1.825223 12 H 2.621886 2.419453 2.534161 1.751500 5.430971 13 H 4.868858 2.518108 3.075076 2.610774 2.416343 14 H 2.073596 3.850249 3.079188 2.557813 3.810666 15 H 1.074805 4.558741 3.771064 3.484089 6.445151 16 H 1.073479 5.383555 4.299646 4.096284 5.998066 11 12 13 14 15 11 H 0.000000 12 H 4.661468 0.000000 13 H 3.042280 3.804019 0.000000 14 H 3.399775 3.071056 3.249769 0.000000 15 H 5.413786 2.430696 5.465304 3.043422 0.000000 16 H 5.106771 3.693356 5.554102 2.417742 1.824453 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 2.279565 -0.967419 -0.133455 2 6 0 1.696057 0.134568 0.288774 3 6 0 0.659516 0.915884 -0.481387 4 6 0 -0.703676 0.957810 0.261609 5 6 0 -1.353188 -0.402564 0.316165 6 6 0 -2.539061 -0.683746 -0.181120 7 1 0 1.010545 1.935709 -0.614712 8 1 0 0.516350 0.482386 -1.464139 9 1 0 -0.538026 1.325934 1.271042 10 1 0 3.010884 -1.483805 0.458844 11 1 0 2.051333 -1.397244 -1.091384 12 1 0 -1.363257 1.659027 -0.237532 13 1 0 1.950278 0.535843 1.255620 14 1 0 -0.772939 -1.174867 0.788114 15 1 0 -3.144732 0.061315 -0.664079 16 1 0 -2.955719 -1.671490 -0.125293 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0172864 1.9278192 1.6583289 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 217.6453209681 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC_fopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000458 -0.000018 -0.000057 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692660917 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046416 -0.000001492 -0.000007721 2 6 0.000010067 -0.000016578 0.000017044 3 6 0.000057559 0.000022407 0.000042519 4 6 -0.000032095 0.000000599 -0.000050981 5 6 -0.000011592 0.000010002 0.000002105 6 6 0.000001443 0.000008657 0.000008660 7 1 -0.000026019 0.000011732 -0.000026743 8 1 0.000001812 -0.000002049 0.000026292 9 1 0.000004993 -0.000010342 -0.000020131 10 1 -0.000010357 -0.000004555 -0.000006842 11 1 0.000009498 -0.000003822 0.000009456 12 1 0.000021766 0.000020988 0.000002645 13 1 0.000023611 -0.000014672 -0.000012254 14 1 0.000000651 -0.000022123 0.000015554 15 1 0.000005071 0.000003309 0.000008298 16 1 -0.000009990 -0.000002062 -0.000007901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057559 RMS 0.000019637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033130 RMS 0.000013705 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -1.46D-06 DEPred=-1.26D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 1.7749D+00 7.1531D-02 Trust test= 1.16D+00 RLast= 2.38D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00211 0.00349 0.00529 0.01735 0.01967 Eigenvalues --- 0.03198 0.03212 0.03312 0.04167 0.04254 Eigenvalues --- 0.04655 0.05421 0.05537 0.09180 0.10194 Eigenvalues --- 0.12794 0.12943 0.15591 0.15905 0.15999 Eigenvalues --- 0.16004 0.16007 0.16149 0.19388 0.22254 Eigenvalues --- 0.22514 0.23570 0.29986 0.31624 0.32549 Eigenvalues --- 0.35283 0.35396 0.35685 0.35937 0.36593 Eigenvalues --- 0.36635 0.36659 0.36783 0.36808 0.36972 Eigenvalues --- 0.63039 0.63387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.60753279D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10337 -0.07489 -0.03958 0.00145 0.00964 Iteration 1 RMS(Cart)= 0.00174284 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48780 -0.00003 -0.00003 -0.00004 -0.00007 2.48773 R2 2.02853 0.00000 0.00000 -0.00001 -0.00001 2.02852 R3 2.03044 0.00001 -0.00001 0.00002 0.00001 2.03045 R4 2.85218 -0.00003 -0.00001 -0.00009 -0.00010 2.85208 R5 2.03568 0.00002 0.00001 0.00005 0.00006 2.03574 R6 2.93492 0.00003 0.00016 0.00008 0.00023 2.93515 R7 2.05367 -0.00002 -0.00003 -0.00005 -0.00009 2.05359 R8 2.04773 0.00002 0.00001 0.00005 0.00005 2.04779 R9 2.85058 0.00000 0.00000 0.00001 0.00002 2.85060 R10 2.05443 0.00002 -0.00001 0.00005 0.00004 2.05447 R11 2.04919 -0.00002 -0.00005 -0.00004 -0.00009 2.04910 R12 2.48745 0.00001 0.00000 0.00002 0.00002 2.48747 R13 2.03168 -0.00002 0.00000 -0.00006 -0.00006 2.03161 R14 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R15 2.02858 0.00000 -0.00001 0.00001 0.00000 2.02858 A1 2.12665 -0.00001 -0.00006 -0.00006 -0.00013 2.12652 A2 2.12545 0.00001 0.00006 0.00003 0.00008 2.12553 A3 2.03108 0.00001 0.00001 0.00004 0.00004 2.03112 A4 2.18225 -0.00002 0.00018 -0.00010 0.00008 2.18233 A5 2.08871 0.00000 -0.00009 0.00001 -0.00008 2.08863 A6 2.01222 0.00002 -0.00008 0.00009 0.00000 2.01222 A7 1.95266 -0.00003 0.00006 -0.00019 -0.00013 1.95253 A8 1.90345 0.00001 -0.00015 0.00003 -0.00012 1.90333 A9 1.92455 0.00002 0.00013 0.00017 0.00029 1.92484 A10 1.89322 -0.00001 0.00000 -0.00016 -0.00016 1.89307 A11 1.90573 0.00000 -0.00002 0.00005 0.00004 1.90576 A12 1.88265 0.00000 -0.00002 0.00010 0.00008 1.88273 A13 1.95076 0.00001 0.00008 -0.00005 0.00003 1.95079 A14 1.89610 0.00000 -0.00002 0.00011 0.00009 1.89620 A15 1.90830 -0.00002 0.00000 -0.00026 -0.00025 1.90805 A16 1.91494 0.00000 0.00009 0.00014 0.00022 1.91517 A17 1.91549 0.00000 -0.00018 -0.00004 -0.00021 1.91528 A18 1.87665 0.00001 0.00003 0.00010 0.00013 1.87678 A19 2.17353 0.00001 -0.00014 0.00007 -0.00006 2.17347 A20 2.01674 -0.00002 0.00008 -0.00011 -0.00003 2.01671 A21 2.09280 0.00001 0.00006 0.00003 0.00009 2.09289 A22 2.12864 0.00000 -0.00005 0.00000 -0.00005 2.12859 A23 2.12538 0.00000 0.00005 0.00002 0.00007 2.12544 A24 2.02917 0.00000 0.00000 -0.00002 -0.00002 2.02915 D1 -3.13980 0.00001 -0.00008 0.00050 0.00042 -3.13938 D2 -0.00348 0.00000 0.00004 -0.00003 0.00000 -0.00347 D3 0.00485 0.00002 -0.00011 0.00065 0.00054 0.00538 D4 3.14117 0.00001 0.00000 0.00012 0.00012 3.14129 D5 2.05119 -0.00001 -0.00029 -0.00227 -0.00256 2.04863 D6 -2.13758 -0.00003 -0.00035 -0.00257 -0.00292 -2.14050 D7 -0.07337 -0.00001 -0.00040 -0.00232 -0.00272 -0.07610 D8 -1.08534 0.00000 -0.00040 -0.00176 -0.00216 -1.08750 D9 1.00907 -0.00002 -0.00046 -0.00206 -0.00252 1.00655 D10 3.07328 0.00000 -0.00051 -0.00181 -0.00232 3.07096 D11 -1.18059 -0.00002 0.00045 -0.00114 -0.00069 -1.18128 D12 0.93486 0.00000 0.00059 -0.00092 -0.00033 0.93453 D13 2.97818 0.00000 0.00062 -0.00088 -0.00026 2.97791 D14 3.00221 -0.00001 0.00060 -0.00095 -0.00035 3.00185 D15 -1.16553 0.00001 0.00074 -0.00074 0.00001 -1.16553 D16 0.87779 0.00001 0.00077 -0.00070 0.00007 0.87786 D17 0.95476 -0.00001 0.00063 -0.00101 -0.00038 0.95438 D18 3.07021 0.00001 0.00078 -0.00080 -0.00002 3.07019 D19 -1.16965 0.00001 0.00080 -0.00076 0.00004 -1.16961 D20 -2.11182 0.00002 0.00113 0.00132 0.00245 -2.10936 D21 1.01359 0.00002 0.00115 0.00113 0.00229 1.01588 D22 2.06688 0.00000 0.00104 0.00112 0.00217 2.06904 D23 -1.09090 0.00000 0.00107 0.00093 0.00200 -1.08890 D24 0.00845 0.00000 0.00106 0.00094 0.00201 0.01045 D25 3.13385 -0.00001 0.00109 0.00075 0.00184 3.13569 D26 -0.01137 0.00001 -0.00009 0.00015 0.00006 -0.01131 D27 3.13167 0.00001 -0.00007 0.00014 0.00007 3.13174 D28 -3.13611 0.00001 -0.00011 0.00034 0.00023 -3.13588 D29 0.00692 0.00001 -0.00010 0.00034 0.00024 0.00716 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.006239 0.001800 NO RMS Displacement 0.001743 0.001200 NO Predicted change in Energy=-1.870159D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.300939 0.904031 -0.228271 2 6 0 1.654743 -0.221165 -0.450551 3 6 0 0.705195 -0.881208 0.519275 4 6 0 -0.737840 -0.963784 -0.049328 5 6 0 -1.366690 0.401119 -0.180003 6 6 0 -2.478225 0.771096 0.420232 7 1 0 1.052483 -1.890248 0.724632 8 1 0 0.688120 -0.338106 1.456841 9 1 0 -0.700614 -1.445518 -1.023241 10 1 0 2.964232 1.329649 -0.957094 11 1 0 2.195033 1.444769 0.694150 12 1 0 -1.344205 -1.585724 0.599751 13 1 0 1.786017 -0.735230 -1.388108 14 1 0 -0.835668 1.098631 -0.802335 15 1 0 -3.032484 0.102565 1.053533 16 1 0 -2.882413 1.758623 0.302833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316451 0.000000 3 C 2.508446 1.509258 0.000000 4 C 3.571405 2.537108 1.553216 0.000000 5 C 3.702263 3.096690 2.534967 1.508473 0.000000 6 C 4.824793 4.338694 3.588047 2.501847 1.316311 7 H 3.205411 2.128287 1.086712 2.159307 3.452698 8 H 2.642668 2.141537 1.083642 2.166421 2.729094 9 H 3.893800 2.715644 2.161967 1.087180 2.136534 10 H 1.073449 2.091978 3.488668 4.448507 4.496991 11 H 1.074465 2.092270 2.767737 3.867252 3.813033 12 H 4.491277 3.458156 2.168608 1.084339 2.134494 13 H 2.073052 1.077270 2.197179 2.866081 3.562354 14 H 3.194639 2.840380 2.835608 2.197759 1.075083 15 H 5.543534 4.933271 3.901729 2.760217 2.094186 16 H 5.280108 5.007288 4.459427 3.483492 2.091259 6 7 8 9 10 6 C 0.000000 7 H 4.431852 0.000000 8 H 3.511499 1.754433 0.000000 9 H 3.186988 2.515193 3.050533 0.000000 10 H 5.641750 4.104963 3.713379 4.597502 0.000000 11 H 4.729504 3.525434 2.455836 4.437113 1.825248 12 H 2.621608 2.419183 2.534067 1.751562 5.430082 13 H 4.870613 2.517103 3.075195 2.611699 2.416131 14 H 2.073630 3.850992 3.080587 2.557291 3.810061 15 H 1.074805 4.557021 3.768254 3.485279 6.442745 16 H 1.073480 5.382897 4.298455 4.096980 5.996224 11 12 13 14 15 11 H 0.000000 12 H 4.660365 0.000000 13 H 3.042284 3.804367 0.000000 14 H 3.397710 3.070865 3.252600 0.000000 15 H 5.409030 2.430334 5.466394 3.043417 0.000000 16 H 5.102166 3.693088 5.556332 2.417881 1.824445 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 2.277883 -0.968502 -0.133128 2 6 0 1.696557 0.135106 0.287767 3 6 0 0.659404 0.915947 -0.481947 4 6 0 -0.703261 0.957989 0.262267 5 6 0 -1.353009 -0.402270 0.317151 6 6 0 -2.538253 -0.683684 -0.181526 7 1 0 1.010176 1.935767 -0.615622 8 1 0 0.515433 0.482290 -1.464543 9 1 0 -0.536843 1.326248 1.271549 10 1 0 3.009502 -1.484520 0.459115 11 1 0 2.047604 -1.400037 -1.089801 12 1 0 -1.363061 1.659117 -0.236606 13 1 0 1.953002 0.538013 1.253382 14 1 0 -0.773420 -1.174209 0.790426 15 1 0 -3.143072 0.061086 -0.666002 16 1 0 -2.955241 -1.671272 -0.125399 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0122043 1.9289399 1.6590075 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 217.6535097317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC_fopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000184 -0.000071 0.000097 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661144 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003780 0.000026818 0.000001011 2 6 -0.000016496 -0.000020687 -0.000015050 3 6 0.000022624 0.000005724 0.000003400 4 6 -0.000006842 0.000017903 0.000002479 5 6 0.000002695 -0.000006193 -0.000007025 6 6 0.000008010 -0.000000247 0.000001700 7 1 -0.000020003 -0.000013167 0.000001532 8 1 0.000002072 -0.000000201 -0.000009963 9 1 0.000001993 0.000011144 0.000004047 10 1 -0.000001429 0.000006022 -0.000000527 11 1 0.000002248 -0.000005057 0.000003419 12 1 -0.000000148 -0.000018655 0.000008964 13 1 0.000010518 -0.000005021 0.000009025 14 1 0.000000170 0.000000471 0.000000427 15 1 -0.000003139 0.000000004 -0.000001052 16 1 0.000001508 0.000001141 -0.000002387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026818 RMS 0.000009491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022952 RMS 0.000007900 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= -2.27D-07 DEPred=-1.87D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 8.26D-03 DXMaxT set to 1.06D+00 ITU= 0 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00202 0.00334 0.00372 0.01727 0.01970 Eigenvalues --- 0.03159 0.03213 0.03315 0.04169 0.04448 Eigenvalues --- 0.05265 0.05422 0.05516 0.09168 0.10093 Eigenvalues --- 0.12818 0.13071 0.15614 0.15914 0.15999 Eigenvalues --- 0.16004 0.16006 0.16466 0.19677 0.22144 Eigenvalues --- 0.22497 0.22826 0.30168 0.31602 0.32430 Eigenvalues --- 0.35305 0.35386 0.35669 0.36304 0.36617 Eigenvalues --- 0.36645 0.36661 0.36791 0.36809 0.37888 Eigenvalues --- 0.63136 0.64504 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.42885191D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37794 -0.34379 -0.07493 0.04149 -0.00071 Iteration 1 RMS(Cart)= 0.00134715 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48773 0.00002 -0.00002 0.00004 0.00002 2.48776 R2 2.02852 0.00000 0.00000 0.00001 0.00001 2.02853 R3 2.03045 0.00000 0.00000 0.00000 0.00000 2.03044 R4 2.85208 0.00000 -0.00005 0.00002 -0.00003 2.85206 R5 2.03574 0.00000 0.00002 -0.00002 0.00000 2.03574 R6 2.93515 -0.00001 0.00006 0.00005 0.00011 2.93526 R7 2.05359 0.00001 -0.00004 0.00002 -0.00002 2.05357 R8 2.04779 -0.00001 0.00002 -0.00004 -0.00002 2.04777 R9 2.85060 -0.00001 0.00000 -0.00004 -0.00003 2.85057 R10 2.05447 -0.00001 0.00002 -0.00004 -0.00002 2.05445 R11 2.04910 0.00002 -0.00003 0.00005 0.00002 2.04912 R12 2.48747 -0.00001 0.00001 -0.00002 -0.00001 2.48745 R13 2.03161 0.00000 -0.00002 0.00001 -0.00001 2.03160 R14 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R15 2.02858 0.00000 0.00000 0.00000 0.00000 2.02858 A1 2.12652 0.00001 -0.00005 0.00006 0.00002 2.12654 A2 2.12553 -0.00001 0.00003 -0.00005 -0.00002 2.12551 A3 2.03112 0.00000 0.00002 -0.00001 0.00001 2.03113 A4 2.18233 -0.00002 0.00002 -0.00008 -0.00005 2.18227 A5 2.08863 0.00001 -0.00003 0.00003 0.00000 2.08863 A6 2.01222 0.00001 0.00001 0.00004 0.00005 2.01227 A7 1.95253 -0.00001 -0.00010 0.00001 -0.00009 1.95244 A8 1.90333 0.00002 -0.00001 0.00022 0.00021 1.90354 A9 1.92484 0.00000 0.00011 -0.00010 0.00001 1.92486 A10 1.89307 -0.00001 -0.00008 -0.00001 -0.00009 1.89298 A11 1.90576 0.00000 0.00004 -0.00013 -0.00010 1.90567 A12 1.88273 0.00000 0.00004 0.00002 0.00006 1.88279 A13 1.95079 -0.00001 0.00002 -0.00002 0.00000 1.95079 A14 1.89620 0.00000 0.00005 -0.00010 -0.00005 1.89614 A15 1.90805 0.00000 -0.00011 0.00008 -0.00003 1.90802 A16 1.91517 0.00000 0.00004 -0.00010 -0.00006 1.91511 A17 1.91528 0.00001 -0.00006 0.00014 0.00008 1.91536 A18 1.87678 0.00000 0.00005 0.00000 0.00006 1.87683 A19 2.17347 0.00001 -0.00002 0.00003 0.00001 2.17348 A20 2.01671 0.00000 -0.00003 -0.00001 -0.00004 2.01667 A21 2.09289 -0.00001 0.00005 -0.00002 0.00002 2.09292 A22 2.12859 0.00000 -0.00001 0.00002 0.00001 2.12861 A23 2.12544 -0.00001 0.00002 -0.00003 -0.00002 2.12543 A24 2.02915 0.00000 -0.00001 0.00001 0.00000 2.02915 D1 -3.13938 0.00000 0.00014 0.00017 0.00031 -3.13907 D2 -0.00347 0.00000 -0.00001 0.00012 0.00010 -0.00337 D3 0.00538 0.00001 0.00030 0.00008 0.00038 0.00576 D4 3.14129 0.00000 0.00015 0.00003 0.00017 3.14147 D5 2.04863 -0.00001 -0.00130 -0.00123 -0.00254 2.04610 D6 -2.14050 -0.00001 -0.00147 -0.00109 -0.00256 -2.14306 D7 -0.07610 0.00000 -0.00136 -0.00100 -0.00236 -0.07846 D8 -1.08750 -0.00001 -0.00115 -0.00118 -0.00234 -1.08984 D9 1.00655 -0.00001 -0.00132 -0.00104 -0.00236 1.00419 D10 3.07096 0.00000 -0.00121 -0.00095 -0.00216 3.06880 D11 -1.18128 0.00001 -0.00001 0.00018 0.00017 -1.18111 D12 0.93453 0.00000 0.00009 -0.00003 0.00007 0.93459 D13 2.97791 0.00000 0.00012 -0.00003 0.00009 2.97800 D14 3.00185 0.00000 0.00012 -0.00009 0.00003 3.00188 D15 -1.16553 -0.00001 0.00022 -0.00030 -0.00008 -1.16560 D16 0.87786 -0.00001 0.00025 -0.00031 -0.00006 0.87780 D17 0.95438 0.00000 0.00009 -0.00003 0.00006 0.95445 D18 3.07019 -0.00001 0.00019 -0.00024 -0.00005 3.07014 D19 -1.16961 -0.00001 0.00022 -0.00025 -0.00002 -1.16963 D20 -2.10936 0.00000 0.00019 0.00031 0.00050 -2.10887 D21 1.01588 0.00000 0.00008 0.00037 0.00045 1.01633 D22 2.06904 0.00000 0.00008 0.00052 0.00060 2.06964 D23 -1.08890 0.00000 -0.00002 0.00058 0.00056 -1.08834 D24 0.01045 0.00000 0.00002 0.00049 0.00052 0.01097 D25 3.13569 0.00000 -0.00008 0.00056 0.00047 3.13617 D26 -0.01131 0.00000 0.00017 -0.00028 -0.00011 -0.01142 D27 3.13174 0.00000 -0.00007 0.00009 0.00001 3.13175 D28 -3.13588 0.00000 0.00028 -0.00035 -0.00007 -3.13595 D29 0.00716 0.00000 0.00004 0.00002 0.00006 0.00722 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005974 0.001800 NO RMS Displacement 0.001347 0.001200 NO Predicted change in Energy=-6.416499D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.299382 0.904602 -0.228516 2 6 0 1.655026 -0.221772 -0.450244 3 6 0 0.705276 -0.881945 0.519273 4 6 0 -0.737762 -0.963890 -0.049572 5 6 0 -1.366118 0.401245 -0.180006 6 6 0 -2.477316 0.771646 0.420575 7 1 0 1.052113 -1.891182 0.724376 8 1 0 0.688144 -0.339109 1.456983 9 1 0 -0.700496 -1.445305 -1.023629 10 1 0 2.962731 1.330458 -0.957153 11 1 0 2.191872 1.446074 0.693289 12 1 0 -1.344388 -1.585857 0.599251 13 1 0 1.787984 -0.736651 -1.387115 14 1 0 -0.834973 1.098552 -0.802450 15 1 0 -3.031713 0.103297 1.053951 16 1 0 -2.881141 1.759337 0.303304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316463 0.000000 3 C 2.508408 1.509244 0.000000 4 C 3.570368 2.537067 1.553274 0.000000 5 C 3.700218 3.096528 2.535003 1.508455 0.000000 6 C 4.822431 4.338369 3.587896 2.501833 1.316304 7 H 3.206257 2.128418 1.086702 2.159286 3.452675 8 H 2.642690 2.141528 1.083634 2.166395 2.729074 9 H 3.892754 2.715564 2.161971 1.087168 2.136468 10 H 1.073451 2.092001 3.488648 4.447627 4.495145 11 H 1.074465 2.092267 2.767656 3.865556 3.809672 12 H 4.490506 3.458128 2.168643 1.084348 2.134546 13 H 2.073063 1.077268 2.197199 2.867063 3.563744 14 H 3.192366 2.840317 2.835787 2.197713 1.075076 15 H 5.541424 4.932929 3.901495 2.760229 2.094189 16 H 5.277426 5.006938 4.459305 3.483470 2.091243 6 7 8 9 10 6 C 0.000000 7 H 4.431683 0.000000 8 H 3.511133 1.754456 0.000000 9 H 3.187112 2.515147 3.050479 0.000000 10 H 5.639549 4.105723 3.713388 4.596576 0.000000 11 H 4.725520 3.526654 2.455871 4.435501 1.825254 12 H 2.621692 2.419111 2.534023 1.751597 5.429416 13 H 4.871907 2.516513 3.075155 2.612823 2.416161 14 H 2.073631 3.851078 3.080875 2.556993 3.807922 15 H 1.074807 4.556775 3.767690 3.485552 6.440793 16 H 1.073481 5.382757 4.298167 4.097034 5.993624 11 12 13 14 15 11 H 0.000000 12 H 4.659032 0.000000 13 H 3.042284 3.805069 0.000000 14 H 3.394083 3.070883 3.254183 0.000000 15 H 5.405456 2.430444 5.467521 3.043422 0.000000 16 H 5.097615 3.693171 5.557715 2.417877 1.824448 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 2.276077 -0.969615 -0.132967 2 6 0 1.696857 0.135381 0.287228 3 6 0 0.659594 0.916441 -0.482088 4 6 0 -0.702937 0.958234 0.262506 5 6 0 -1.352521 -0.402085 0.317361 6 6 0 -2.537626 -0.683695 -0.181517 7 1 0 1.010159 1.936339 -0.615635 8 1 0 0.515307 0.482958 -1.464706 9 1 0 -0.536230 1.326264 1.271812 10 1 0 3.007702 -1.485927 0.459017 11 1 0 2.044008 -1.402005 -1.088821 12 1 0 -1.362889 1.659441 -0.236074 13 1 0 1.955159 0.539225 1.251954 14 1 0 -0.772887 -1.173897 0.790771 15 1 0 -3.142508 0.060970 -0.666080 16 1 0 -2.954482 -1.671339 -0.125374 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0071122 1.9302242 1.6596294 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 217.6639286256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC_fopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000054 -0.000057 0.000099 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661219 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002691 0.000009487 0.000002106 2 6 0.000000047 -0.000017890 -0.000012894 3 6 -0.000011492 0.000009278 0.000003972 4 6 0.000009555 0.000011860 -0.000003100 5 6 0.000009209 -0.000007476 -0.000000589 6 6 -0.000007095 -0.000000056 -0.000002566 7 1 -0.000003267 -0.000005339 0.000001325 8 1 0.000005187 0.000001243 -0.000005158 9 1 -0.000002284 0.000000295 0.000001156 10 1 -0.000000997 0.000003077 0.000001325 11 1 -0.000000717 -0.000001635 0.000001780 12 1 0.000000348 -0.000011340 0.000004047 13 1 0.000000103 0.000001699 0.000005587 14 1 -0.000002573 0.000003065 0.000001247 15 1 0.000000070 0.000001888 0.000001177 16 1 0.000001215 0.000001844 0.000000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017890 RMS 0.000005755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015003 RMS 0.000003948 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 DE= -7.48D-08 DEPred=-6.42D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 6.03D-03 DXMaxT set to 1.06D+00 ITU= 0 0 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00210 0.00280 0.00381 0.01730 0.01981 Eigenvalues --- 0.03144 0.03221 0.03363 0.04168 0.04482 Eigenvalues --- 0.05212 0.05429 0.05585 0.09206 0.10095 Eigenvalues --- 0.12675 0.12833 0.15557 0.15903 0.15999 Eigenvalues --- 0.16005 0.16007 0.16497 0.19308 0.22227 Eigenvalues --- 0.22597 0.23152 0.29980 0.31647 0.32358 Eigenvalues --- 0.35305 0.35395 0.35652 0.36225 0.36616 Eigenvalues --- 0.36644 0.36671 0.36799 0.36814 0.38369 Eigenvalues --- 0.63224 0.64457 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.55076657D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.14673 -0.10893 -0.09001 0.04922 0.00300 Iteration 1 RMS(Cart)= 0.00028707 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48776 0.00001 0.00001 0.00001 0.00002 2.48777 R2 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R3 2.03044 0.00000 0.00000 0.00000 0.00000 2.03045 R4 2.85206 0.00000 0.00000 0.00000 0.00000 2.85206 R5 2.03574 -0.00001 0.00000 -0.00002 -0.00002 2.03572 R6 2.93526 -0.00001 -0.00001 -0.00001 -0.00001 2.93525 R7 2.05357 0.00000 0.00000 0.00000 0.00000 2.05357 R8 2.04777 0.00000 0.00000 -0.00001 -0.00001 2.04776 R9 2.85057 0.00000 0.00000 -0.00001 -0.00001 2.85055 R10 2.05445 0.00000 0.00001 0.00000 0.00000 2.05445 R11 2.04912 0.00001 0.00001 0.00001 0.00002 2.04914 R12 2.48745 0.00001 0.00000 0.00001 0.00001 2.48746 R13 2.03160 0.00000 0.00000 0.00001 0.00000 2.03160 R14 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R15 2.02858 0.00000 0.00000 0.00000 0.00000 2.02859 A1 2.12654 0.00001 0.00001 0.00002 0.00004 2.12657 A2 2.12551 0.00000 -0.00002 -0.00002 -0.00003 2.12548 A3 2.03113 0.00000 0.00000 0.00000 0.00000 2.03113 A4 2.18227 -0.00002 -0.00006 -0.00002 -0.00008 2.18219 A5 2.08863 0.00001 0.00002 0.00001 0.00004 2.08867 A6 2.01227 0.00001 0.00004 0.00001 0.00005 2.01231 A7 1.95244 0.00000 -0.00001 0.00001 0.00000 1.95244 A8 1.90354 0.00000 0.00005 -0.00002 0.00004 1.90358 A9 1.92486 -0.00001 -0.00002 -0.00002 -0.00004 1.92482 A10 1.89298 0.00000 -0.00003 0.00000 -0.00003 1.89295 A11 1.90567 0.00000 0.00000 0.00003 0.00003 1.90570 A12 1.88279 0.00000 0.00001 0.00000 0.00000 1.88279 A13 1.95079 0.00000 0.00001 0.00000 0.00001 1.95080 A14 1.89614 0.00000 0.00000 0.00000 0.00001 1.89615 A15 1.90802 0.00000 -0.00003 0.00000 -0.00003 1.90799 A16 1.91511 0.00000 -0.00002 0.00000 -0.00002 1.91509 A17 1.91536 0.00001 0.00003 0.00002 0.00005 1.91542 A18 1.87683 0.00000 0.00000 -0.00003 -0.00003 1.87680 A19 2.17348 0.00001 0.00004 0.00000 0.00004 2.17352 A20 2.01667 0.00000 -0.00003 0.00003 -0.00001 2.01667 A21 2.09292 -0.00001 -0.00001 -0.00002 -0.00003 2.09288 A22 2.12861 0.00000 0.00002 0.00001 0.00002 2.12863 A23 2.12543 0.00000 -0.00001 0.00000 -0.00002 2.12541 A24 2.02915 0.00000 0.00000 0.00000 0.00000 2.02915 D1 -3.13907 0.00000 0.00010 0.00003 0.00013 -3.13894 D2 -0.00337 0.00000 0.00001 0.00001 0.00002 -0.00335 D3 0.00576 0.00000 0.00010 0.00001 0.00011 0.00587 D4 3.14147 0.00000 0.00002 -0.00001 0.00001 3.14147 D5 2.04610 0.00000 -0.00039 -0.00006 -0.00045 2.04565 D6 -2.14306 0.00000 -0.00040 -0.00006 -0.00047 -2.14353 D7 -0.07846 0.00000 -0.00037 -0.00009 -0.00046 -0.07892 D8 -1.08984 0.00000 -0.00031 -0.00004 -0.00035 -1.09018 D9 1.00419 0.00000 -0.00032 -0.00004 -0.00036 1.00382 D10 3.06880 0.00000 -0.00029 -0.00007 -0.00036 3.06844 D11 -1.18111 0.00000 -0.00014 -0.00010 -0.00024 -1.18135 D12 0.93459 0.00000 -0.00015 -0.00010 -0.00025 0.93434 D13 2.97800 0.00000 -0.00017 -0.00013 -0.00030 2.97770 D14 3.00188 0.00000 -0.00018 -0.00009 -0.00027 3.00161 D15 -1.16560 0.00000 -0.00019 -0.00008 -0.00028 -1.16588 D16 0.87780 0.00000 -0.00021 -0.00012 -0.00033 0.87748 D17 0.95445 0.00000 -0.00017 -0.00010 -0.00027 0.95417 D18 3.07014 0.00000 -0.00019 -0.00010 -0.00028 3.06986 D19 -1.16963 0.00000 -0.00020 -0.00013 -0.00033 -1.16996 D20 -2.10887 0.00000 -0.00037 0.00008 -0.00029 -2.10916 D21 1.01633 0.00000 -0.00034 0.00010 -0.00024 1.01609 D22 2.06964 0.00000 -0.00037 0.00008 -0.00030 2.06935 D23 -1.08834 0.00000 -0.00034 0.00009 -0.00024 -1.08859 D24 0.01097 0.00000 -0.00038 0.00010 -0.00028 0.01069 D25 3.13617 0.00000 -0.00034 0.00011 -0.00023 3.13594 D26 -0.01142 0.00000 0.00004 0.00005 0.00009 -0.01132 D27 3.13175 0.00000 0.00011 -0.00012 -0.00001 3.13174 D28 -3.13595 0.00000 0.00000 0.00004 0.00004 -3.13591 D29 0.00722 0.00000 0.00007 -0.00013 -0.00006 0.00716 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000954 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-5.731578D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0745 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5092 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0773 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5533 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0867 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0836 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5085 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0872 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0843 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3163 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0751 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,10) 121.8417 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.7828 -DE/DX = 0.0 ! ! A3 A(10,1,11) 116.3753 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.0349 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.6699 -DE/DX = 0.0 ! ! A6 A(3,2,13) 115.2944 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.8666 -DE/DX = 0.0 ! ! A8 A(2,3,7) 109.0647 -DE/DX = 0.0 ! ! A9 A(2,3,8) 110.2861 -DE/DX = 0.0 ! ! A10 A(4,3,7) 108.4598 -DE/DX = 0.0 ! ! A11 A(4,3,8) 109.1867 -DE/DX = 0.0 ! ! A12 A(7,3,8) 107.8757 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.7721 -DE/DX = 0.0 ! ! A14 A(3,4,9) 108.641 -DE/DX = 0.0 ! ! A15 A(3,4,12) 109.3213 -DE/DX = 0.0 ! ! A16 A(5,4,9) 109.7276 -DE/DX = 0.0 ! ! A17 A(5,4,12) 109.7423 -DE/DX = 0.0 ! ! A18 A(9,4,12) 107.5347 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.5312 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.5469 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.9153 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.9602 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.778 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.2618 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -179.8556 -DE/DX = 0.0 ! ! D2 D(10,1,2,13) -0.193 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 0.3302 -DE/DX = 0.0 ! ! D4 D(11,1,2,13) 179.9927 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 117.2327 -DE/DX = 0.0 ! ! D6 D(1,2,3,7) -122.7885 -DE/DX = 0.0 ! ! D7 D(1,2,3,8) -4.4952 -DE/DX = 0.0 ! ! D8 D(13,2,3,4) -62.443 -DE/DX = 0.0 ! ! D9 D(13,2,3,7) 57.5358 -DE/DX = 0.0 ! ! D10 D(13,2,3,8) 175.8291 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -67.6724 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 53.5482 -DE/DX = 0.0 ! ! D13 D(2,3,4,12) 170.6269 -DE/DX = 0.0 ! ! D14 D(7,3,4,5) 171.9952 -DE/DX = 0.0 ! ! D15 D(7,3,4,9) -66.7842 -DE/DX = 0.0 ! ! D16 D(7,3,4,12) 50.2945 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) 54.6857 -DE/DX = 0.0 ! ! D18 D(8,3,4,9) 175.9063 -DE/DX = 0.0 ! ! D19 D(8,3,4,12) -67.015 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -120.8292 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) 58.2315 -DE/DX = 0.0 ! ! D22 D(9,4,5,6) 118.5818 -DE/DX = 0.0 ! ! D23 D(9,4,5,14) -62.3575 -DE/DX = 0.0 ! ! D24 D(12,4,5,6) 0.6286 -DE/DX = 0.0 ! ! D25 D(12,4,5,14) 179.6893 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -0.6542 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 179.436 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -179.6765 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 0.4137 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.299382 0.904602 -0.228516 2 6 0 1.655026 -0.221772 -0.450244 3 6 0 0.705276 -0.881945 0.519273 4 6 0 -0.737762 -0.963890 -0.049572 5 6 0 -1.366118 0.401245 -0.180006 6 6 0 -2.477316 0.771646 0.420575 7 1 0 1.052113 -1.891182 0.724376 8 1 0 0.688144 -0.339109 1.456983 9 1 0 -0.700496 -1.445305 -1.023629 10 1 0 2.962731 1.330458 -0.957153 11 1 0 2.191872 1.446074 0.693289 12 1 0 -1.344388 -1.585857 0.599251 13 1 0 1.787984 -0.736651 -1.387115 14 1 0 -0.834973 1.098552 -0.802450 15 1 0 -3.031713 0.103297 1.053951 16 1 0 -2.881141 1.759337 0.303304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316463 0.000000 3 C 2.508408 1.509244 0.000000 4 C 3.570368 2.537067 1.553274 0.000000 5 C 3.700218 3.096528 2.535003 1.508455 0.000000 6 C 4.822431 4.338369 3.587896 2.501833 1.316304 7 H 3.206257 2.128418 1.086702 2.159286 3.452675 8 H 2.642690 2.141528 1.083634 2.166395 2.729074 9 H 3.892754 2.715564 2.161971 1.087168 2.136468 10 H 1.073451 2.092001 3.488648 4.447627 4.495145 11 H 1.074465 2.092267 2.767656 3.865556 3.809672 12 H 4.490506 3.458128 2.168643 1.084348 2.134546 13 H 2.073063 1.077268 2.197199 2.867063 3.563744 14 H 3.192366 2.840317 2.835787 2.197713 1.075076 15 H 5.541424 4.932929 3.901495 2.760229 2.094189 16 H 5.277426 5.006938 4.459305 3.483470 2.091243 6 7 8 9 10 6 C 0.000000 7 H 4.431683 0.000000 8 H 3.511133 1.754456 0.000000 9 H 3.187112 2.515147 3.050479 0.000000 10 H 5.639549 4.105723 3.713388 4.596576 0.000000 11 H 4.725520 3.526654 2.455871 4.435501 1.825254 12 H 2.621692 2.419111 2.534023 1.751597 5.429416 13 H 4.871907 2.516513 3.075155 2.612823 2.416161 14 H 2.073631 3.851078 3.080875 2.556993 3.807922 15 H 1.074807 4.556775 3.767690 3.485552 6.440793 16 H 1.073481 5.382757 4.298167 4.097034 5.993624 11 12 13 14 15 11 H 0.000000 12 H 4.659032 0.000000 13 H 3.042284 3.805069 0.000000 14 H 3.394083 3.070883 3.254183 0.000000 15 H 5.405456 2.430444 5.467521 3.043422 0.000000 16 H 5.097615 3.693171 5.557715 2.417877 1.824448 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 2.276077 -0.969615 -0.132967 2 6 0 1.696857 0.135381 0.287228 3 6 0 0.659594 0.916441 -0.482088 4 6 0 -0.702937 0.958234 0.262506 5 6 0 -1.352521 -0.402085 0.317361 6 6 0 -2.537626 -0.683695 -0.181517 7 1 0 1.010159 1.936339 -0.615635 8 1 0 0.515307 0.482958 -1.464706 9 1 0 -0.536230 1.326264 1.271812 10 1 0 3.007702 -1.485927 0.459017 11 1 0 2.044008 -1.402005 -1.088821 12 1 0 -1.362889 1.659441 -0.236074 13 1 0 1.955159 0.539225 1.251954 14 1 0 -0.772887 -1.173897 0.790771 15 1 0 -3.142508 0.060970 -0.666080 16 1 0 -2.954482 -1.671339 -0.125374 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0071122 1.9302242 1.6596294 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74783 -0.65286 -0.63718 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54806 -0.52245 -0.50760 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18424 0.19628 0.29150 0.30098 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35811 0.36382 0.37590 Alpha virt. eigenvalues -- 0.38116 0.38940 0.43552 0.50522 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86673 0.87433 0.94277 Alpha virt. eigenvalues -- 0.95008 0.96970 1.01302 1.02701 1.04079 Alpha virt. eigenvalues -- 1.08677 1.10364 1.11575 1.11996 1.14075 Alpha virt. eigenvalues -- 1.17226 1.19478 1.29575 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38376 1.40006 1.40323 1.43618 Alpha virt. eigenvalues -- 1.44694 1.53736 1.59661 1.63882 1.66019 Alpha virt. eigenvalues -- 1.73928 1.77058 2.01321 2.08162 2.33002 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195630 0.541993 -0.078880 0.000615 0.000110 0.000054 2 C 0.541993 5.288876 0.270149 -0.091467 -0.000172 0.000198 3 C -0.078880 0.270149 5.455935 0.248876 -0.090471 0.000540 4 C 0.000615 -0.091467 0.248876 5.462593 0.265664 -0.080369 5 C 0.000110 -0.000172 -0.090471 0.265664 5.290710 0.544568 6 C 0.000054 0.000198 0.000540 -0.080369 0.544568 5.195732 7 H 0.001058 -0.048701 0.386849 -0.044833 0.004085 -0.000026 8 H 0.001850 -0.048849 0.388726 -0.041344 -0.000312 0.000864 9 H 0.000180 -0.001452 -0.048717 0.383744 -0.048368 0.000666 10 H 0.395998 -0.051585 0.002579 -0.000071 0.000002 0.000000 11 H 0.399406 -0.054374 -0.001785 0.000001 0.000066 0.000004 12 H -0.000048 0.003525 -0.037506 0.393967 -0.050614 0.001973 13 H -0.041063 0.397757 -0.040639 0.000037 0.000154 0.000000 14 H 0.001671 0.004260 -0.001726 -0.039529 0.394988 -0.038966 15 H 0.000000 -0.000001 0.000013 -0.001841 -0.054823 0.399799 16 H 0.000000 0.000001 -0.000070 0.002671 -0.051771 0.396777 7 8 9 10 11 12 1 C 0.001058 0.001850 0.000180 0.395998 0.399406 -0.000048 2 C -0.048701 -0.048849 -0.001452 -0.051585 -0.054374 0.003525 3 C 0.386849 0.388726 -0.048717 0.002579 -0.001785 -0.037506 4 C -0.044833 -0.041344 0.383744 -0.000071 0.000001 0.393967 5 C 0.004085 -0.000312 -0.048368 0.000002 0.000066 -0.050614 6 C -0.000026 0.000864 0.000666 0.000000 0.000004 0.001973 7 H 0.503827 -0.021920 -0.000459 -0.000063 0.000055 -0.002191 8 H -0.021920 0.489421 0.003157 0.000054 0.002247 -0.000746 9 H -0.000459 0.003157 0.514262 0.000000 0.000006 -0.023281 10 H -0.000063 0.000054 0.000000 0.466350 -0.021369 0.000001 11 H 0.000055 0.002247 0.000006 -0.021369 0.464950 0.000000 12 H -0.002191 -0.000746 -0.023281 0.000001 0.000000 0.491664 13 H -0.000653 0.002209 0.001979 -0.002097 0.002299 -0.000037 14 H 0.000020 0.000338 -0.000048 0.000035 0.000050 0.002173 15 H -0.000001 0.000046 0.000083 0.000000 0.000000 0.002397 16 H 0.000001 -0.000011 -0.000066 0.000000 0.000000 0.000058 13 14 15 16 1 C -0.041063 0.001671 0.000000 0.000000 2 C 0.397757 0.004260 -0.000001 0.000001 3 C -0.040639 -0.001726 0.000013 -0.000070 4 C 0.000037 -0.039529 -0.001841 0.002671 5 C 0.000154 0.394988 -0.054823 -0.051771 6 C 0.000000 -0.038966 0.399799 0.396777 7 H -0.000653 0.000020 -0.000001 0.000001 8 H 0.002209 0.000338 0.000046 -0.000011 9 H 0.001979 -0.000048 0.000083 -0.000066 10 H -0.002097 0.000035 0.000000 0.000000 11 H 0.002299 0.000050 0.000000 0.000000 12 H -0.000037 0.002173 0.002397 0.000058 13 H 0.460426 0.000078 0.000000 0.000000 14 H 0.000078 0.441875 0.002189 -0.001941 15 H 0.000000 0.002189 0.472548 -0.021971 16 H 0.000000 -0.001941 -0.021971 0.467839 Mulliken charges: 1 1 C -0.418572 2 C -0.210155 3 C -0.453872 4 C -0.458715 5 C -0.203817 6 C -0.421814 7 H 0.222952 8 H 0.224269 9 H 0.218313 10 H 0.210165 11 H 0.208446 12 H 0.218667 13 H 0.219550 14 H 0.234534 15 H 0.201564 16 H 0.208483 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000040 2 C 0.009395 3 C -0.006651 4 C -0.021734 5 C 0.030717 6 C -0.011767 Electronic spatial extent (au): = 772.0291 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= 0.2969 Z= 0.0516 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0497 YY= -37.4392 ZZ= -39.2168 XY= -0.8901 XZ= 2.1009 YZ= 0.1626 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1478 YY= 1.4627 ZZ= -0.3149 XY= -0.8901 XZ= 2.1009 YZ= 0.1626 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7463 YYY= -0.4720 ZZZ= 0.0854 XYY= -0.1316 XXY= -4.9301 XXZ= -1.0581 XZZ= 4.0053 YZZ= 0.8142 YYZ= -0.1318 XYZ= 1.8100 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8290 YYYY= -212.9015 ZZZZ= -90.0169 XXXY= -11.2247 XXXZ= 30.2848 YYYX= 2.8107 YYYZ= -1.4240 ZZZX= 2.5791 ZZZY= 2.9688 XXYY= -148.5268 XXZZ= -145.8626 YYZZ= -50.9614 XXYZ= -1.3000 YYXZ= -0.0238 ZZXY= -3.3558 N-N= 2.176639286256D+02 E-N=-9.735446394739D+02 KE= 2.312810349632D+02 1|1| IMPERIAL COLLEGE-CHWS-289|FOpt|RHF|3-21G|C6H10|AM2912|21-Jan-2015 |0||# opt freq rhf/3-21g geom=connectivity||Boat_TS_IRC_fopt||0,1|C,2. 2993824075,0.9046016163,-0.2285156397|C,1.6550255139,-0.2217716031,-0. 4502439447|C,0.7052761174,-0.8819448448,0.5192731428|C,-0.7377618322,- 0.9638899422,-0.0495722517|C,-1.3661176369,0.4012447468,-0.180005921|C ,-2.477315833,0.7716457384,0.4205745427|H,1.0521131809,-1.891181677,0. 7243757786|H,0.6881439593,-0.3391091066,1.4569828498|H,-0.700496051,-1 .4453045553,-1.0236289843|H,2.9627311499,1.330457543,-0.9571534799|H,2 .1918718474,1.446073715,0.6932893027|H,-1.3443881864,-1.5858567784,0.5 992507345|H,1.7879837254,-0.7366510576,-1.3871149232|H,-0.8349734263,1 .0985524474,-0.8024497913|H,-3.0317125694,0.1032973728,1.0539508098|H, -2.8811405265,1.759337205,0.303304005||Version=EM64W-G09RevD.01|State= 1-A|HF=-231.6926612|RMSD=6.500e-009|RMSF=5.755e-006|Dipole=0.0575292,- 0.1201565,-0.0142693|Quadrupole=-1.1957819,1.0667291,0.1290528,0.54337 57,-1.5119457,-0.0415585|PG=C01 [X(C6H10)]||@ KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 21 16:46:58 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC_fopt.chk" ---------------- Boat_TS_IRC_fopt ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.2993824075,0.9046016163,-0.2285156397 C,0,1.6550255139,-0.2217716031,-0.4502439447 C,0,0.7052761174,-0.8819448448,0.5192731428 C,0,-0.7377618322,-0.9638899422,-0.0495722517 C,0,-1.3661176369,0.4012447468,-0.180005921 C,0,-2.477315833,0.7716457384,0.4205745427 H,0,1.0521131809,-1.891181677,0.7243757786 H,0,0.6881439593,-0.3391091066,1.4569828498 H,0,-0.700496051,-1.4453045553,-1.0236289843 H,0,2.9627311499,1.330457543,-0.9571534799 H,0,2.1918718474,1.446073715,0.6932893027 H,0,-1.3443881864,-1.5858567784,0.5992507345 H,0,1.7879837254,-0.7366510576,-1.3871149232 H,0,-0.8349734263,1.0985524474,-0.8024497913 H,0,-3.0317125694,0.1032973728,1.0539508098 H,0,-2.8811405265,1.759337205,0.303304005 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0735 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0745 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5092 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.0773 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5533 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0867 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0836 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5085 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0872 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0843 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3163 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.0751 calculate D2E/DX2 analytically ! ! R14 R(6,15) 1.0748 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.0735 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 121.8417 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 121.7828 calculate D2E/DX2 analytically ! ! A3 A(10,1,11) 116.3753 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 125.0349 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 119.6699 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 115.2944 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 111.8666 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 109.0647 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 110.2861 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 108.4598 calculate D2E/DX2 analytically ! ! A11 A(4,3,8) 109.1867 calculate D2E/DX2 analytically ! ! A12 A(7,3,8) 107.8757 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.7721 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 108.641 calculate D2E/DX2 analytically ! ! A15 A(3,4,12) 109.3213 calculate D2E/DX2 analytically ! ! A16 A(5,4,9) 109.7276 calculate D2E/DX2 analytically ! ! A17 A(5,4,12) 109.7423 calculate D2E/DX2 analytically ! ! A18 A(9,4,12) 107.5347 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 124.5312 calculate D2E/DX2 analytically ! ! A20 A(4,5,14) 115.5469 calculate D2E/DX2 analytically ! ! A21 A(6,5,14) 119.9153 calculate D2E/DX2 analytically ! ! A22 A(5,6,15) 121.9602 calculate D2E/DX2 analytically ! ! A23 A(5,6,16) 121.778 calculate D2E/DX2 analytically ! ! A24 A(15,6,16) 116.2618 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) -179.8556 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,13) -0.193 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 0.3302 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,13) 179.9927 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 117.2327 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,7) -122.7885 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,8) -4.4952 calculate D2E/DX2 analytically ! ! D8 D(13,2,3,4) -62.443 calculate D2E/DX2 analytically ! ! D9 D(13,2,3,7) 57.5358 calculate D2E/DX2 analytically ! ! D10 D(13,2,3,8) 175.8291 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -67.6724 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) 53.5482 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,12) 170.6269 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,5) 171.9952 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,9) -66.7842 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,12) 50.2945 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,5) 54.6857 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,9) 175.9063 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,12) -67.015 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) -120.8292 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) 58.2315 calculate D2E/DX2 analytically ! ! D22 D(9,4,5,6) 118.5818 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,14) -62.3575 calculate D2E/DX2 analytically ! ! D24 D(12,4,5,6) 0.6286 calculate D2E/DX2 analytically ! ! D25 D(12,4,5,14) 179.6893 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,15) -0.6542 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,16) 179.436 calculate D2E/DX2 analytically ! ! D28 D(14,5,6,15) -179.6765 calculate D2E/DX2 analytically ! ! D29 D(14,5,6,16) 0.4137 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.299382 0.904602 -0.228516 2 6 0 1.655026 -0.221772 -0.450244 3 6 0 0.705276 -0.881945 0.519273 4 6 0 -0.737762 -0.963890 -0.049572 5 6 0 -1.366118 0.401245 -0.180006 6 6 0 -2.477316 0.771646 0.420575 7 1 0 1.052113 -1.891182 0.724376 8 1 0 0.688144 -0.339109 1.456983 9 1 0 -0.700496 -1.445305 -1.023629 10 1 0 2.962731 1.330458 -0.957153 11 1 0 2.191872 1.446074 0.693289 12 1 0 -1.344388 -1.585857 0.599251 13 1 0 1.787984 -0.736651 -1.387115 14 1 0 -0.834973 1.098552 -0.802450 15 1 0 -3.031713 0.103297 1.053951 16 1 0 -2.881141 1.759337 0.303304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316463 0.000000 3 C 2.508408 1.509244 0.000000 4 C 3.570368 2.537067 1.553274 0.000000 5 C 3.700218 3.096528 2.535003 1.508455 0.000000 6 C 4.822431 4.338369 3.587896 2.501833 1.316304 7 H 3.206257 2.128418 1.086702 2.159286 3.452675 8 H 2.642690 2.141528 1.083634 2.166395 2.729074 9 H 3.892754 2.715564 2.161971 1.087168 2.136468 10 H 1.073451 2.092001 3.488648 4.447627 4.495145 11 H 1.074465 2.092267 2.767656 3.865556 3.809672 12 H 4.490506 3.458128 2.168643 1.084348 2.134546 13 H 2.073063 1.077268 2.197199 2.867063 3.563744 14 H 3.192366 2.840317 2.835787 2.197713 1.075076 15 H 5.541424 4.932929 3.901495 2.760229 2.094189 16 H 5.277426 5.006938 4.459305 3.483470 2.091243 6 7 8 9 10 6 C 0.000000 7 H 4.431683 0.000000 8 H 3.511133 1.754456 0.000000 9 H 3.187112 2.515147 3.050479 0.000000 10 H 5.639549 4.105723 3.713388 4.596576 0.000000 11 H 4.725520 3.526654 2.455871 4.435501 1.825254 12 H 2.621692 2.419111 2.534023 1.751597 5.429416 13 H 4.871907 2.516513 3.075155 2.612823 2.416161 14 H 2.073631 3.851078 3.080875 2.556993 3.807922 15 H 1.074807 4.556775 3.767690 3.485552 6.440793 16 H 1.073481 5.382757 4.298167 4.097034 5.993624 11 12 13 14 15 11 H 0.000000 12 H 4.659032 0.000000 13 H 3.042284 3.805069 0.000000 14 H 3.394083 3.070883 3.254183 0.000000 15 H 5.405456 2.430444 5.467521 3.043422 0.000000 16 H 5.097615 3.693171 5.557715 2.417877 1.824448 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 2.276077 -0.969615 -0.132967 2 6 0 1.696857 0.135381 0.287228 3 6 0 0.659594 0.916441 -0.482088 4 6 0 -0.702937 0.958234 0.262506 5 6 0 -1.352521 -0.402085 0.317361 6 6 0 -2.537626 -0.683695 -0.181517 7 1 0 1.010159 1.936339 -0.615635 8 1 0 0.515307 0.482958 -1.464706 9 1 0 -0.536230 1.326264 1.271812 10 1 0 3.007702 -1.485927 0.459017 11 1 0 2.044008 -1.402005 -1.088821 12 1 0 -1.362889 1.659441 -0.236074 13 1 0 1.955159 0.539225 1.251954 14 1 0 -0.772887 -1.173897 0.790771 15 1 0 -3.142508 0.060970 -0.666080 16 1 0 -2.954482 -1.671339 -0.125374 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0071122 1.9302242 1.6596294 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 217.6639286256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Boat_TS_IRC_fopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661219 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4698398. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.69D+01 2.05D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 8.38D-01 1.38D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.44D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.28D-03 1.33D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 5.07D-04 3.62D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 8.56D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.18D-07 1.06D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.46D-09 1.19D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.25D-11 8.53D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 5.04D-13 1.39D-07. InvSVY: IOpt=1 It= 1 EMax= 6.78D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.73D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698766. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-02 4.71D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-03 9.94D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.12D-06 5.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-08 4.59D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.95D-10 3.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-12 1.72D-07. 18 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.37D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 288 with 51 vectors. Isotropic polarizability for W= 0.000000 56.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74783 -0.65286 -0.63718 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54806 -0.52245 -0.50760 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18424 0.19628 0.29150 0.30098 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35811 0.36382 0.37590 Alpha virt. eigenvalues -- 0.38116 0.38940 0.43552 0.50522 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86673 0.87433 0.94277 Alpha virt. eigenvalues -- 0.95008 0.96970 1.01302 1.02701 1.04079 Alpha virt. eigenvalues -- 1.08677 1.10364 1.11575 1.11996 1.14075 Alpha virt. eigenvalues -- 1.17226 1.19478 1.29575 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38376 1.40006 1.40323 1.43618 Alpha virt. eigenvalues -- 1.44694 1.53736 1.59661 1.63882 1.66019 Alpha virt. eigenvalues -- 1.73928 1.77058 2.01321 2.08162 2.33002 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195630 0.541993 -0.078880 0.000615 0.000110 0.000054 2 C 0.541993 5.288876 0.270149 -0.091467 -0.000172 0.000198 3 C -0.078880 0.270149 5.455935 0.248876 -0.090471 0.000540 4 C 0.000615 -0.091467 0.248876 5.462593 0.265664 -0.080369 5 C 0.000110 -0.000172 -0.090471 0.265664 5.290709 0.544568 6 C 0.000054 0.000198 0.000540 -0.080369 0.544568 5.195732 7 H 0.001058 -0.048701 0.386849 -0.044833 0.004085 -0.000026 8 H 0.001850 -0.048849 0.388726 -0.041344 -0.000312 0.000864 9 H 0.000180 -0.001452 -0.048717 0.383744 -0.048368 0.000666 10 H 0.395998 -0.051585 0.002579 -0.000071 0.000002 0.000000 11 H 0.399406 -0.054374 -0.001785 0.000001 0.000066 0.000004 12 H -0.000048 0.003525 -0.037506 0.393967 -0.050614 0.001973 13 H -0.041063 0.397757 -0.040639 0.000037 0.000154 0.000000 14 H 0.001671 0.004260 -0.001726 -0.039529 0.394988 -0.038966 15 H 0.000000 -0.000001 0.000013 -0.001841 -0.054823 0.399799 16 H 0.000000 0.000001 -0.000070 0.002671 -0.051771 0.396777 7 8 9 10 11 12 1 C 0.001058 0.001850 0.000180 0.395998 0.399406 -0.000048 2 C -0.048701 -0.048849 -0.001452 -0.051585 -0.054374 0.003525 3 C 0.386849 0.388726 -0.048717 0.002579 -0.001785 -0.037506 4 C -0.044833 -0.041344 0.383744 -0.000071 0.000001 0.393967 5 C 0.004085 -0.000312 -0.048368 0.000002 0.000066 -0.050614 6 C -0.000026 0.000864 0.000666 0.000000 0.000004 0.001973 7 H 0.503827 -0.021920 -0.000459 -0.000063 0.000055 -0.002191 8 H -0.021920 0.489421 0.003157 0.000054 0.002247 -0.000746 9 H -0.000459 0.003157 0.514262 0.000000 0.000006 -0.023281 10 H -0.000063 0.000054 0.000000 0.466350 -0.021369 0.000001 11 H 0.000055 0.002247 0.000006 -0.021369 0.464950 0.000000 12 H -0.002191 -0.000746 -0.023281 0.000001 0.000000 0.491664 13 H -0.000653 0.002209 0.001979 -0.002097 0.002299 -0.000037 14 H 0.000020 0.000338 -0.000048 0.000035 0.000050 0.002173 15 H -0.000001 0.000046 0.000083 0.000000 0.000000 0.002397 16 H 0.000001 -0.000011 -0.000066 0.000000 0.000000 0.000058 13 14 15 16 1 C -0.041063 0.001671 0.000000 0.000000 2 C 0.397757 0.004260 -0.000001 0.000001 3 C -0.040639 -0.001726 0.000013 -0.000070 4 C 0.000037 -0.039529 -0.001841 0.002671 5 C 0.000154 0.394988 -0.054823 -0.051771 6 C 0.000000 -0.038966 0.399799 0.396777 7 H -0.000653 0.000020 -0.000001 0.000001 8 H 0.002209 0.000338 0.000046 -0.000011 9 H 0.001979 -0.000048 0.000083 -0.000066 10 H -0.002097 0.000035 0.000000 0.000000 11 H 0.002299 0.000050 0.000000 0.000000 12 H -0.000037 0.002173 0.002397 0.000058 13 H 0.460426 0.000078 0.000000 0.000000 14 H 0.000078 0.441875 0.002189 -0.001941 15 H 0.000000 0.002189 0.472548 -0.021971 16 H 0.000000 -0.001941 -0.021971 0.467839 Mulliken charges: 1 1 C -0.418572 2 C -0.210155 3 C -0.453872 4 C -0.458715 5 C -0.203816 6 C -0.421814 7 H 0.222952 8 H 0.224269 9 H 0.218313 10 H 0.210165 11 H 0.208446 12 H 0.218667 13 H 0.219550 14 H 0.234534 15 H 0.201564 16 H 0.208483 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000040 2 C 0.009395 3 C -0.006651 4 C -0.021734 5 C 0.030717 6 C -0.011767 APT charges: 1 1 C -0.136698 2 C 0.018969 3 C 0.086287 4 C 0.099773 5 C 0.001392 6 C -0.131017 7 H -0.042538 8 H -0.016449 9 H -0.025664 10 H 0.033861 11 H 0.039316 12 H -0.034442 13 H 0.013679 14 H 0.031131 15 H 0.032002 16 H 0.030399 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063521 2 C 0.032648 3 C 0.027299 4 C 0.039667 5 C 0.032523 6 C -0.068616 Electronic spatial extent (au): = 772.0291 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= 0.2969 Z= 0.0516 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0497 YY= -37.4392 ZZ= -39.2168 XY= -0.8901 XZ= 2.1009 YZ= 0.1626 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1478 YY= 1.4627 ZZ= -0.3149 XY= -0.8901 XZ= 2.1009 YZ= 0.1626 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7463 YYY= -0.4720 ZZZ= 0.0854 XYY= -0.1316 XXY= -4.9301 XXZ= -1.0581 XZZ= 4.0053 YZZ= 0.8142 YYZ= -0.1318 XYZ= 1.8100 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8291 YYYY= -212.9015 ZZZZ= -90.0169 XXXY= -11.2247 XXXZ= 30.2848 YYYX= 2.8107 YYYZ= -1.4240 ZZZX= 2.5791 ZZZY= 2.9688 XXYY= -148.5268 XXZZ= -145.8626 YYZZ= -50.9614 XXYZ= -1.3000 YYXZ= -0.0238 ZZXY= -3.3558 N-N= 2.176639286256D+02 E-N=-9.735446390583D+02 KE= 2.312810348605D+02 Exact polarizability: 68.884 -5.317 58.964 9.048 4.002 42.509 Approx polarizability: 51.608 -4.505 51.023 8.482 4.411 39.068 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.9054 -0.8722 0.0003 0.0006 0.0007 0.9382 Low frequencies --- 74.5329 104.9646 130.5862 Diagonal vibrational polarizability: 3.2415775 1.3622647 2.8275900 Diagonal vibrational hyperpolarizability: 58.1056965 -10.7304557 -9.7289290 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 74.5329 104.9646 130.5862 Red. masses -- 2.7448 2.1172 2.2082 Frc consts -- 0.0090 0.0137 0.0222 IR Inten -- 0.0185 0.0503 0.0857 Raman Activ -- 13.1465 6.6562 3.8186 Depolar (P) -- 0.7375 0.7463 0.7449 Depolar (U) -- 0.8489 0.8547 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.09 0.02 0.15 0.05 -0.10 0.08 0.03 0.04 2 6 0.02 -0.02 0.05 -0.07 -0.12 0.04 0.08 0.07 -0.08 3 6 0.02 -0.06 -0.01 -0.02 -0.07 0.02 -0.08 -0.11 -0.05 4 6 0.00 -0.07 -0.06 -0.04 0.06 -0.03 0.02 -0.06 0.14 5 6 -0.06 -0.05 -0.13 -0.07 0.08 0.13 -0.09 -0.01 0.08 6 6 -0.20 0.10 0.12 0.03 -0.01 -0.05 -0.02 0.08 -0.13 7 1 0.01 -0.06 -0.01 0.06 -0.10 0.00 -0.15 -0.11 -0.25 8 1 0.08 -0.08 -0.01 -0.02 -0.08 0.02 -0.20 -0.27 0.04 9 1 -0.02 -0.13 -0.03 -0.06 0.19 -0.07 0.17 -0.16 0.15 10 1 0.21 0.13 0.06 0.13 0.03 -0.09 0.21 0.19 0.02 11 1 0.38 0.14 -0.05 0.37 0.22 -0.23 -0.04 -0.17 0.16 12 1 0.03 -0.02 -0.03 0.00 0.01 -0.15 0.02 0.03 0.28 13 1 -0.14 -0.07 0.11 -0.28 -0.28 0.17 0.22 0.27 -0.19 14 1 0.02 -0.15 -0.39 -0.17 0.17 0.40 -0.21 -0.06 0.16 15 1 -0.28 0.22 0.39 0.14 -0.10 -0.32 0.12 0.14 -0.22 16 1 -0.25 0.12 0.08 0.01 0.01 0.07 -0.11 0.12 -0.21 4 5 6 A A A Frequencies -- 290.6913 381.5601 446.9788 Red. masses -- 2.0315 1.9931 1.9666 Frc consts -- 0.1011 0.1710 0.2315 IR Inten -- 0.1905 3.6234 0.7313 Raman Activ -- 3.0688 8.9680 3.4569 Depolar (P) -- 0.7092 0.6859 0.1196 Depolar (U) -- 0.8299 0.8137 0.2137 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.06 0.05 -0.04 -0.02 0.10 -0.09 0.07 2 6 0.17 0.05 0.02 0.07 -0.04 0.02 0.00 -0.04 -0.14 3 6 0.09 0.04 0.10 -0.04 -0.08 0.08 0.02 0.13 -0.03 4 6 -0.04 -0.05 -0.09 -0.07 0.15 0.04 0.01 0.03 0.05 5 6 -0.11 -0.02 0.04 -0.03 0.13 -0.09 -0.09 0.05 -0.01 6 6 -0.10 -0.02 0.00 -0.01 -0.09 -0.01 -0.07 -0.08 0.00 7 1 0.01 0.08 0.22 0.05 -0.14 -0.11 0.05 0.17 0.29 8 1 0.21 0.13 0.04 -0.13 -0.21 0.15 0.01 0.43 -0.16 9 1 -0.23 0.09 -0.11 -0.10 0.12 0.06 0.12 -0.15 0.10 10 1 0.11 -0.04 -0.22 0.25 0.08 -0.17 -0.01 0.05 0.32 11 1 -0.27 -0.04 0.03 -0.16 -0.15 0.08 0.33 -0.26 0.09 12 1 0.03 -0.13 -0.29 0.03 0.20 -0.02 0.02 0.16 0.22 13 1 0.42 0.12 -0.07 0.30 0.08 -0.09 -0.07 -0.05 -0.12 14 1 -0.24 0.03 0.28 0.17 0.15 -0.30 -0.11 0.08 0.08 15 1 0.02 -0.08 -0.24 -0.30 -0.21 0.18 -0.14 -0.22 -0.12 16 1 -0.20 0.03 0.20 0.30 -0.24 -0.10 0.04 -0.12 0.14 7 8 9 A A A Frequencies -- 505.5038 678.9516 761.5545 Red. masses -- 1.8143 1.4510 1.4996 Frc consts -- 0.2732 0.3941 0.5124 IR Inten -- 0.5879 6.3332 19.9898 Raman Activ -- 4.3204 8.3066 10.2241 Depolar (P) -- 0.7498 0.5486 0.7500 Depolar (U) -- 0.8570 0.7085 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 -0.02 0.00 0.03 0.00 -0.02 0.04 0.00 2 6 0.02 0.06 0.08 -0.11 -0.05 0.03 -0.09 -0.03 0.03 3 6 0.09 -0.03 -0.06 -0.05 -0.02 0.03 0.06 -0.02 -0.05 4 6 0.12 -0.01 0.03 0.04 -0.02 -0.03 0.07 -0.02 -0.04 5 6 -0.08 0.05 -0.04 0.06 0.02 -0.10 -0.07 0.01 0.12 6 6 -0.07 -0.09 0.00 0.02 0.02 0.02 -0.02 -0.02 -0.02 7 1 0.04 -0.04 -0.24 0.08 -0.05 0.17 0.11 0.00 0.28 8 1 0.10 -0.22 0.02 0.01 0.10 -0.03 0.24 0.22 -0.18 9 1 0.32 -0.27 0.09 0.10 -0.25 0.05 0.25 0.08 -0.10 10 1 -0.22 -0.19 -0.07 0.36 0.33 -0.20 0.26 0.23 -0.18 11 1 -0.07 0.31 -0.14 -0.24 -0.17 0.15 -0.22 -0.06 0.10 12 1 0.17 0.22 0.29 0.03 0.11 0.16 0.07 -0.01 -0.02 13 1 -0.13 -0.04 0.16 0.12 0.15 -0.11 0.03 0.14 -0.07 14 1 -0.14 0.07 0.08 -0.05 0.10 0.17 0.03 -0.09 -0.15 15 1 -0.17 -0.27 -0.15 0.12 -0.08 -0.25 -0.16 0.05 0.26 16 1 0.05 -0.13 0.21 -0.13 0.10 0.45 0.20 -0.14 -0.47 10 11 12 A A A Frequencies -- 885.7638 902.8437 1040.6522 Red. masses -- 2.2946 2.0438 1.7116 Frc consts -- 1.0607 0.9815 1.0921 IR Inten -- 1.9194 1.8001 2.6243 Raman Activ -- 14.8758 2.6042 1.9708 Depolar (P) -- 0.1874 0.6496 0.7466 Depolar (U) -- 0.3156 0.7876 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.01 -0.04 0.03 -0.02 0.04 -0.05 0.03 2 6 0.03 -0.07 0.13 -0.10 -0.01 -0.06 0.01 -0.04 0.07 3 6 0.04 0.14 -0.15 0.10 0.05 0.06 -0.09 0.13 -0.06 4 6 -0.12 0.13 0.00 0.13 0.12 0.08 0.10 -0.07 0.04 5 6 0.00 -0.12 0.03 -0.01 -0.12 -0.01 0.00 0.02 -0.01 6 6 -0.03 -0.04 0.00 -0.07 -0.06 -0.02 -0.01 0.06 -0.02 7 1 0.21 0.05 -0.33 0.30 -0.07 -0.32 -0.16 0.13 -0.22 8 1 0.06 -0.07 -0.07 -0.20 -0.21 0.21 -0.25 0.01 0.01 9 1 0.13 -0.11 0.05 -0.23 0.36 0.04 -0.09 0.23 -0.05 10 1 0.26 -0.09 -0.28 0.07 0.32 0.10 0.24 -0.11 -0.26 11 1 -0.19 0.04 0.03 0.07 -0.19 0.06 -0.14 0.08 0.01 12 1 -0.33 0.18 0.36 0.16 -0.11 -0.28 -0.04 -0.35 -0.18 13 1 0.12 0.00 0.07 0.00 -0.02 -0.09 -0.02 -0.01 0.07 14 1 0.07 -0.03 0.07 -0.11 -0.19 0.02 -0.23 -0.19 -0.06 15 1 0.21 0.16 0.01 0.01 0.00 -0.04 -0.31 -0.23 -0.06 16 1 -0.31 0.08 -0.11 -0.24 0.01 0.02 0.33 -0.08 0.18 13 14 15 A A A Frequencies -- 1065.7682 1082.5084 1110.5533 Red. masses -- 1.7285 1.9923 1.2484 Frc consts -- 1.1567 1.3755 0.9072 IR Inten -- 4.3231 8.8265 92.6777 Raman Activ -- 4.8043 10.6845 1.4185 Depolar (P) -- 0.7451 0.4810 0.7125 Depolar (U) -- 0.8539 0.6495 0.8321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.04 0.00 0.02 0.04 -0.02 -0.02 0.02 2 6 -0.04 -0.01 0.00 -0.02 0.01 -0.03 0.00 0.00 -0.01 3 6 0.14 0.06 0.00 0.14 -0.10 -0.10 0.01 -0.01 -0.01 4 6 -0.12 -0.12 0.00 -0.12 0.00 0.16 0.00 0.01 0.02 5 6 0.00 0.06 0.01 0.02 0.01 -0.04 0.01 -0.01 -0.02 6 6 0.03 0.07 0.02 0.02 0.03 -0.03 -0.06 0.03 0.12 7 1 0.08 0.03 -0.33 0.28 -0.10 0.24 0.03 -0.02 0.04 8 1 0.21 -0.31 0.15 0.06 0.21 -0.23 -0.02 0.03 -0.02 9 1 -0.16 -0.25 0.06 -0.30 0.19 0.11 -0.05 0.03 0.01 10 1 0.08 0.39 0.13 0.02 -0.16 -0.16 0.09 0.02 -0.08 11 1 0.19 -0.26 0.03 -0.17 0.27 -0.03 0.13 0.17 -0.10 12 1 -0.21 -0.12 0.13 -0.13 -0.20 -0.11 -0.01 -0.01 -0.01 13 1 0.14 -0.19 0.02 -0.20 0.29 -0.11 0.03 0.10 -0.05 14 1 -0.07 0.03 0.02 -0.07 -0.05 -0.03 0.12 -0.07 -0.26 15 1 -0.13 -0.10 -0.02 -0.13 -0.08 0.00 0.32 -0.19 -0.69 16 1 0.33 -0.06 -0.01 0.04 0.05 0.37 0.19 -0.10 -0.38 16 17 18 A A A Frequencies -- 1113.8736 1166.5110 1168.6112 Red. masses -- 1.2461 1.1666 1.2076 Frc consts -- 0.9109 0.9353 0.9716 IR Inten -- 58.6365 1.0238 3.3456 Raman Activ -- 1.9818 5.5749 2.6255 Depolar (P) -- 0.7394 0.7326 0.6810 Depolar (U) -- 0.8502 0.8457 0.8102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.08 0.06 -0.04 -0.01 0.00 -0.04 -0.04 0.04 2 6 0.01 0.01 0.00 0.05 0.03 -0.01 0.06 0.05 -0.05 3 6 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.01 -0.01 0.00 4 6 0.01 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.01 5 6 -0.01 0.00 0.01 -0.03 0.01 0.07 0.02 0.01 -0.05 6 6 0.02 -0.02 -0.03 0.02 -0.01 -0.05 -0.01 -0.01 0.03 7 1 -0.04 0.01 0.02 -0.10 0.02 0.02 -0.05 0.01 0.00 8 1 -0.02 0.00 0.01 0.13 -0.01 -0.02 -0.04 0.03 -0.01 9 1 0.03 -0.01 -0.01 0.11 0.11 -0.05 -0.11 -0.06 0.05 10 1 0.32 0.24 -0.19 0.16 0.22 -0.04 0.36 0.20 -0.25 11 1 0.57 0.43 -0.33 -0.02 -0.14 0.05 -0.16 -0.02 0.06 12 1 0.03 0.03 0.00 -0.04 -0.01 0.03 0.10 0.04 -0.06 13 1 0.22 0.16 -0.12 -0.21 -0.28 0.19 -0.55 -0.30 0.26 14 1 0.00 0.03 0.05 0.26 -0.16 -0.57 -0.08 0.16 0.32 15 1 -0.06 0.07 0.19 0.06 -0.06 -0.18 0.05 0.08 0.10 16 1 -0.09 0.04 0.10 -0.18 0.10 0.40 0.01 -0.04 -0.26 19 20 21 A A A Frequencies -- 1222.3202 1269.1187 1373.4090 Red. masses -- 1.5113 1.7417 1.3085 Frc consts -- 1.3304 1.6528 1.4542 IR Inten -- 2.9786 4.0919 0.5428 Raman Activ -- 0.7558 5.7463 13.1162 Depolar (P) -- 0.5358 0.3195 0.5705 Depolar (U) -- 0.6977 0.4843 0.7265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.04 0.02 -0.01 0.05 -0.05 0.03 -0.04 2 6 0.06 0.02 0.04 0.00 0.03 -0.10 0.08 0.00 0.08 3 6 -0.05 -0.07 -0.02 0.00 0.00 0.12 -0.03 -0.02 -0.07 4 6 -0.01 0.10 0.02 -0.01 0.05 -0.13 0.03 0.00 -0.03 5 6 0.05 -0.10 -0.05 0.00 -0.09 0.07 -0.02 0.00 0.03 6 6 -0.02 0.06 0.01 0.02 0.07 -0.02 0.01 0.01 0.00 7 1 -0.03 -0.04 0.20 0.39 -0.15 -0.07 0.43 -0.16 0.08 8 1 0.29 0.06 -0.13 -0.13 -0.06 0.17 -0.52 0.30 -0.14 9 1 0.31 0.28 -0.10 0.05 -0.28 -0.01 -0.37 -0.28 0.14 10 1 -0.05 0.21 0.15 0.05 -0.18 -0.14 -0.08 0.21 0.16 11 1 0.18 -0.16 -0.01 -0.14 0.21 -0.02 0.10 -0.11 0.00 12 1 -0.23 -0.04 0.11 -0.14 0.17 0.22 0.05 0.03 -0.02 13 1 0.12 -0.21 0.12 -0.29 0.12 -0.06 0.08 -0.10 0.12 14 1 -0.33 -0.21 0.24 -0.14 -0.28 -0.08 0.01 -0.03 -0.05 15 1 -0.23 -0.16 -0.05 -0.25 -0.16 -0.02 -0.01 0.00 0.02 16 1 0.25 -0.06 0.02 0.31 -0.04 0.14 0.06 -0.01 0.00 22 23 24 A A A Frequencies -- 1401.0838 1462.3987 1466.1231 Red. masses -- 1.2353 1.2498 1.2666 Frc consts -- 1.4287 1.5748 1.6041 IR Inten -- 0.8818 0.2924 0.4534 Raman Activ -- 16.5833 31.0672 30.9126 Depolar (P) -- 0.6679 0.7498 0.2439 Depolar (U) -- 0.8009 0.8570 0.3922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 -0.06 -0.07 -0.01 -0.04 -0.06 2 6 0.02 0.01 -0.03 0.01 0.03 0.06 0.02 0.02 0.05 3 6 -0.04 0.01 0.04 -0.02 0.00 0.01 0.01 0.00 0.01 4 6 0.05 -0.04 0.00 0.04 0.03 -0.01 0.00 -0.01 0.00 5 6 0.00 0.09 -0.03 -0.03 0.04 -0.01 0.04 -0.05 0.03 6 6 -0.02 -0.05 0.00 0.04 -0.03 0.03 -0.07 0.05 -0.05 7 1 0.49 -0.18 0.01 -0.06 0.02 0.01 -0.02 0.02 0.01 8 1 0.02 -0.03 0.05 0.24 -0.06 0.00 -0.09 0.00 0.03 9 1 0.17 0.16 -0.10 -0.24 -0.09 0.08 0.09 0.05 -0.03 10 1 -0.02 -0.01 0.01 0.00 -0.03 -0.03 -0.01 0.02 0.01 11 1 -0.01 0.06 -0.01 0.21 -0.29 -0.03 0.15 -0.22 -0.02 12 1 -0.55 -0.46 0.19 -0.11 -0.04 0.07 -0.05 -0.06 0.02 13 1 -0.02 -0.04 0.01 -0.40 0.53 -0.04 -0.32 0.40 -0.02 14 1 0.03 0.13 0.01 -0.35 -0.26 -0.11 0.54 0.40 0.17 15 1 0.07 0.06 0.03 0.18 0.11 0.07 -0.31 -0.18 -0.10 16 1 -0.20 0.02 -0.11 -0.02 0.00 -0.02 -0.01 0.01 -0.01 25 26 27 A A A Frequencies -- 1479.2375 1506.8471 1613.5584 Red. masses -- 1.2490 1.3153 1.1751 Frc consts -- 1.6103 1.7595 1.8026 IR Inten -- 1.2611 3.5054 2.8624 Raman Activ -- 5.9598 3.0781 15.9784 Depolar (P) -- 0.6385 0.7500 0.2885 Depolar (U) -- 0.7794 0.8571 0.4478 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.00 0.01 0.02 0.00 -0.02 -0.02 2 6 -0.02 0.01 -0.03 -0.02 -0.02 -0.02 0.06 -0.08 0.00 3 6 -0.10 0.01 -0.03 0.08 -0.06 0.00 -0.02 0.01 0.02 4 6 0.07 0.03 0.02 0.08 0.08 -0.05 0.02 -0.01 0.00 5 6 0.00 -0.03 0.03 0.02 0.01 0.02 -0.04 -0.03 -0.02 6 6 -0.02 0.02 -0.02 -0.02 0.00 -0.01 -0.01 0.01 -0.01 7 1 0.18 -0.08 -0.02 -0.57 0.17 0.08 -0.07 0.01 -0.17 8 1 0.68 -0.12 -0.09 -0.17 0.06 -0.01 0.14 0.07 -0.04 9 1 -0.49 -0.20 0.20 -0.33 -0.20 0.13 -0.08 0.15 -0.03 10 1 0.01 -0.10 -0.06 0.01 0.04 0.02 -0.07 0.41 0.42 11 1 0.00 0.04 0.00 -0.09 0.10 0.01 -0.34 0.38 -0.10 12 1 0.05 -0.03 -0.04 -0.48 -0.24 0.23 -0.03 0.05 0.13 13 1 0.12 -0.14 0.00 0.08 -0.09 -0.02 -0.16 0.18 -0.06 14 1 0.22 0.15 0.05 0.03 0.00 0.01 0.09 0.10 0.03 15 1 -0.12 -0.06 -0.02 -0.12 -0.08 -0.01 0.19 0.19 0.05 16 1 0.02 0.00 -0.01 -0.11 0.02 -0.08 0.26 -0.09 0.15 28 29 30 A A A Frequencies -- 1618.3207 1648.4994 1649.5397 Red. masses -- 1.1853 1.0901 1.0987 Frc consts -- 1.8290 1.7455 1.7614 IR Inten -- 2.1595 14.1172 4.4157 Raman Activ -- 17.2140 18.5037 6.5554 Depolar (P) -- 0.7050 0.7414 0.6470 Depolar (U) -- 0.8269 0.8515 0.7857 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 0.03 -0.04 0.00 -0.01 0.00 0.01 0.02 -0.01 0.00 3 6 -0.02 0.01 0.01 0.00 -0.02 0.05 -0.01 0.04 -0.05 4 6 -0.03 -0.01 0.01 -0.02 0.06 0.02 0.00 0.05 0.01 5 6 0.08 0.05 0.03 -0.02 0.00 0.00 -0.01 -0.01 0.00 6 6 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 7 1 0.03 -0.01 -0.10 -0.06 -0.05 -0.41 0.04 0.09 0.53 8 1 0.11 0.02 -0.02 0.10 0.38 -0.16 -0.08 -0.51 0.21 9 1 0.06 -0.12 0.03 0.33 -0.42 0.12 0.20 -0.33 0.10 10 1 -0.04 0.23 0.23 0.00 -0.02 -0.02 -0.01 0.11 0.11 11 1 -0.19 0.21 -0.06 0.02 -0.02 0.00 -0.10 0.10 -0.03 12 1 0.14 0.04 -0.14 -0.05 -0.34 -0.44 -0.02 -0.23 -0.33 13 1 -0.09 0.10 -0.03 0.00 0.01 0.00 -0.05 0.04 0.00 14 1 -0.17 -0.19 -0.04 0.03 0.03 -0.01 0.02 0.01 -0.01 15 1 -0.37 -0.37 -0.08 0.08 0.07 0.01 0.07 0.06 0.01 16 1 -0.49 0.18 -0.28 0.09 -0.03 0.06 0.08 -0.03 0.05 31 32 33 A A A Frequencies -- 1855.3645 1856.2343 3187.2967 Red. masses -- 4.0192 4.0193 1.0634 Frc consts -- 8.1516 8.1595 6.3649 IR Inten -- 6.9611 7.0137 22.0764 Raman Activ -- 23.1900 24.5614 57.5883 Depolar (P) -- 0.1501 0.1555 0.5110 Depolar (U) -- 0.2611 0.2692 0.6763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.30 0.10 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.20 -0.32 -0.07 0.00 0.01 0.00 0.00 0.00 0.00 3 6 -0.03 0.04 0.01 -0.01 -0.01 0.00 0.01 0.03 -0.01 4 6 -0.01 0.01 0.00 -0.04 -0.02 -0.01 0.01 -0.04 -0.04 5 6 0.01 0.00 0.00 0.33 0.13 0.13 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 -0.32 -0.09 -0.13 0.00 0.00 0.00 7 1 -0.12 0.06 -0.06 0.01 -0.01 -0.01 -0.14 -0.42 0.05 8 1 0.12 -0.09 0.04 0.02 0.01 -0.01 0.01 0.04 0.06 9 1 0.02 -0.02 0.01 -0.07 -0.10 0.03 0.13 0.26 0.74 10 1 -0.12 -0.16 -0.43 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.36 -0.26 0.28 -0.01 0.01 -0.01 0.00 0.00 0.00 12 1 0.00 0.00 -0.03 0.12 0.12 0.00 -0.24 0.25 -0.20 13 1 -0.28 0.20 -0.23 0.01 -0.01 0.01 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 -0.16 -0.38 0.02 -0.01 0.00 0.00 15 1 0.00 0.01 0.00 0.21 0.49 -0.02 0.01 -0.01 0.01 16 1 0.01 -0.01 0.01 0.25 -0.36 0.20 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 3196.2017 3237.6766 3251.0053 Red. masses -- 1.0640 1.0966 1.0978 Frc consts -- 6.4043 6.7728 6.8362 IR Inten -- 32.0583 23.0234 19.7313 Raman Activ -- 145.9200 98.4158 33.6420 Depolar (P) -- 0.1226 0.5739 0.6031 Depolar (U) -- 0.2183 0.7292 0.7524 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.02 -0.05 0.04 -0.01 -0.03 -0.02 -0.02 -0.05 -0.06 4 6 0.00 -0.02 -0.03 0.05 -0.04 0.06 -0.02 0.01 -0.03 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.25 0.74 -0.08 0.09 0.25 -0.04 0.10 0.29 -0.05 8 1 -0.06 -0.18 -0.37 0.04 0.11 0.25 0.11 0.34 0.77 9 1 0.07 0.15 0.42 -0.04 -0.11 -0.27 0.03 0.08 0.23 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 11 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.03 12 1 -0.03 0.02 -0.03 -0.53 0.56 -0.40 0.18 -0.19 0.13 13 1 0.00 -0.01 -0.02 -0.01 -0.02 -0.04 -0.04 -0.07 -0.15 14 1 -0.01 0.01 -0.01 0.05 -0.06 0.04 -0.02 0.02 -0.02 15 1 0.00 0.00 0.00 0.01 -0.02 0.01 -0.01 0.01 -0.01 16 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 3301.3362 3307.7438 3315.6812 Red. masses -- 1.0748 1.0609 1.0789 Frc consts -- 6.9017 6.8389 6.9883 IR Inten -- 22.1519 13.4602 5.1637 Raman Activ -- 27.7418 65.8712 125.0302 Depolar (P) -- 0.7448 0.1160 0.1394 Depolar (U) -- 0.8537 0.2079 0.2447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.00 0.00 0.00 0.02 -0.05 -0.03 2 6 0.02 0.03 0.06 0.00 0.00 0.00 0.00 0.03 0.04 3 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.06 -0.01 -0.03 0.00 0.00 0.00 7 1 -0.02 -0.07 0.01 0.00 0.00 0.00 -0.01 -0.04 0.01 8 1 -0.02 -0.06 -0.13 0.00 0.00 0.00 -0.01 -0.01 -0.03 9 1 0.00 -0.01 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.01 10 1 0.30 -0.21 0.25 0.00 0.00 0.00 -0.33 0.23 -0.27 11 1 -0.07 -0.12 -0.28 0.00 0.00 0.00 0.16 0.28 0.63 12 1 0.00 0.00 0.00 0.03 -0.03 0.02 0.00 0.00 0.00 13 1 -0.20 -0.31 -0.73 0.00 0.00 0.01 -0.12 -0.19 -0.45 14 1 0.00 -0.01 0.00 0.11 -0.15 0.09 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.41 -0.52 0.33 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.24 0.59 -0.04 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3333.9618 3384.3511 3386.3348 Red. masses -- 1.0936 1.1132 1.1142 Frc consts -- 7.1619 7.5124 7.5278 IR Inten -- 4.2833 23.1607 21.1748 Raman Activ -- 71.6685 60.7207 69.4342 Depolar (P) -- 0.3179 0.5756 0.6133 Depolar (U) -- 0.4824 0.7307 0.7603 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.08 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.05 0.05 -0.04 -0.01 0.02 -0.01 0.00 0.00 0.00 6 6 0.02 -0.02 0.01 0.00 0.09 -0.02 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 9 1 0.01 0.02 0.04 0.00 0.01 0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.02 -0.01 0.02 0.52 -0.37 0.41 11 1 0.00 0.00 0.00 0.00 0.01 0.02 0.13 0.26 0.55 12 1 0.03 -0.04 0.03 0.01 -0.02 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.01 0.04 0.06 0.14 14 1 0.51 -0.67 0.41 0.14 -0.18 0.11 -0.01 0.01 -0.01 15 1 -0.18 0.22 -0.15 0.34 -0.40 0.26 -0.01 0.01 -0.01 16 1 0.03 0.06 0.00 -0.30 -0.70 0.04 0.01 0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 257.55849 934.990451087.43628 X 0.99995 -0.00733 0.00732 Y 0.00731 0.99997 0.00335 Z -0.00735 -0.00330 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33629 0.09264 0.07965 Rotational constants (GHZ): 7.00711 1.93022 1.65963 Zero-point vibrational energy 402160.9 (Joules/Mol) 96.11876 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.24 151.02 187.88 418.24 548.98 (Kelvin) 643.10 727.31 976.86 1095.71 1274.41 1298.99 1497.26 1533.40 1557.49 1597.84 1602.61 1678.35 1681.37 1758.64 1825.98 1976.03 2015.84 2104.06 2109.42 2128.29 2168.01 2321.55 2328.40 2371.82 2373.32 2669.45 2670.70 4585.80 4598.62 4658.29 4677.47 4749.88 4759.10 4770.52 4796.82 4869.32 4872.17 Zero-point correction= 0.153175 (Hartree/Particle) Thermal correction to Energy= 0.160014 Thermal correction to Enthalpy= 0.160958 Thermal correction to Gibbs Free Energy= 0.122021 Sum of electronic and zero-point Energies= -231.539486 Sum of electronic and thermal Energies= -231.532647 Sum of electronic and thermal Enthalpies= -231.531703 Sum of electronic and thermal Free Energies= -231.570641 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.410 23.266 81.952 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.062 Vibrational 98.633 17.305 15.760 Vibration 1 0.599 1.966 4.030 Vibration 2 0.605 1.945 3.360 Vibration 3 0.612 1.923 2.937 Vibration 4 0.687 1.691 1.470 Vibration 5 0.751 1.510 1.033 Vibration 6 0.806 1.368 0.805 Vibration 7 0.861 1.238 0.645 Q Log10(Q) Ln(Q) Total Bot 0.749108D-56 -56.125456 -129.233638 Total V=0 0.213798D+15 14.330003 32.996052 Vib (Bot) 0.139913D-68 -68.854143 -158.542523 Vib (Bot) 1 0.276538D+01 0.441755 1.017179 Vib (Bot) 2 0.195329D+01 0.290766 0.669514 Vib (Bot) 3 0.156093D+01 0.193382 0.445279 Vib (Bot) 4 0.657609D+00 -0.182032 -0.419145 Vib (Bot) 5 0.473341D+00 -0.324826 -0.747938 Vib (Bot) 6 0.384598D+00 -0.414993 -0.955557 Vib (Bot) 7 0.323536D+00 -0.490078 -1.128446 Vib (V=0) 0.399315D+02 1.601316 3.687167 Vib (V=0) 1 0.331022D+01 0.519857 1.197015 Vib (V=0) 2 0.251627D+01 0.400757 0.922777 Vib (V=0) 3 0.213905D+01 0.330221 0.760362 Vib (V=0) 4 0.132611D+01 0.122578 0.282246 Vib (V=0) 5 0.118851D+01 0.075004 0.172704 Vib (V=0) 6 0.113081D+01 0.053388 0.122930 Vib (V=0) 7 0.109555D+01 0.039631 0.091253 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.183185D+06 5.262890 12.118252 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002687 0.000009485 0.000002103 2 6 0.000000059 -0.000017885 -0.000012896 3 6 -0.000011487 0.000009274 0.000003978 4 6 0.000009547 0.000011860 -0.000003105 5 6 0.000009214 -0.000007472 -0.000000596 6 6 -0.000007088 -0.000000057 -0.000002569 7 1 -0.000003268 -0.000005340 0.000001326 8 1 0.000005188 0.000001242 -0.000005159 9 1 -0.000002285 0.000000296 0.000001158 10 1 -0.000001001 0.000003079 0.000001325 11 1 -0.000000714 -0.000001638 0.000001779 12 1 0.000000348 -0.000011342 0.000004048 13 1 0.000000101 0.000001702 0.000005587 14 1 -0.000002578 0.000003062 0.000001251 15 1 0.000000066 0.000001885 0.000001181 16 1 0.000001212 0.000001850 0.000000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017885 RMS 0.000005754 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015004 RMS 0.000003948 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00212 0.00281 0.00380 0.02457 0.02479 Eigenvalues --- 0.03698 0.03743 0.04738 0.05150 0.05211 Eigenvalues --- 0.05242 0.05308 0.05568 0.08698 0.09563 Eigenvalues --- 0.12580 0.12753 0.12952 0.13510 0.14105 Eigenvalues --- 0.14484 0.15824 0.15930 0.19653 0.20115 Eigenvalues --- 0.23363 0.24189 0.30011 0.32765 0.33535 Eigenvalues --- 0.36311 0.36560 0.37405 0.37705 0.38803 Eigenvalues --- 0.39392 0.39555 0.39605 0.39926 0.39954 Eigenvalues --- 0.74095 0.74213 Angle between quadratic step and forces= 75.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029209 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48776 0.00001 0.00000 0.00002 0.00002 2.48777 R2 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R3 2.03044 0.00000 0.00000 0.00000 0.00000 2.03045 R4 2.85206 0.00000 0.00000 0.00001 0.00001 2.85207 R5 2.03574 -0.00001 0.00000 -0.00002 -0.00002 2.03572 R6 2.93526 -0.00001 0.00000 -0.00002 -0.00002 2.93524 R7 2.05357 0.00000 0.00000 0.00001 0.00001 2.05358 R8 2.04777 0.00000 0.00000 -0.00001 -0.00001 2.04776 R9 2.85057 0.00000 0.00000 -0.00002 -0.00002 2.85055 R10 2.05445 0.00000 0.00000 0.00000 0.00000 2.05445 R11 2.04912 0.00001 0.00000 0.00003 0.00003 2.04915 R12 2.48745 0.00001 0.00000 0.00001 0.00001 2.48746 R13 2.03160 0.00000 0.00000 0.00000 0.00000 2.03160 R14 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R15 2.02858 0.00000 0.00000 0.00000 0.00000 2.02859 A1 2.12654 0.00001 0.00000 0.00004 0.00004 2.12658 A2 2.12551 0.00000 0.00000 -0.00004 -0.00004 2.12547 A3 2.03113 0.00000 0.00000 0.00000 0.00000 2.03113 A4 2.18227 -0.00002 0.00000 -0.00009 -0.00009 2.18218 A5 2.08863 0.00001 0.00000 0.00004 0.00004 2.08868 A6 2.01227 0.00001 0.00000 0.00005 0.00005 2.01232 A7 1.95244 0.00000 0.00000 0.00000 0.00000 1.95244 A8 1.90354 0.00000 0.00000 0.00004 0.00004 1.90358 A9 1.92486 -0.00001 0.00000 -0.00005 -0.00005 1.92481 A10 1.89298 0.00000 0.00000 -0.00003 -0.00003 1.89295 A11 1.90567 0.00000 0.00000 0.00003 0.00003 1.90570 A12 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A13 1.95079 0.00000 0.00000 0.00002 0.00002 1.95081 A14 1.89614 0.00000 0.00000 0.00000 0.00000 1.89615 A15 1.90802 0.00000 0.00000 -0.00002 -0.00002 1.90800 A16 1.91511 0.00000 0.00000 -0.00002 -0.00002 1.91509 A17 1.91536 0.00001 0.00000 0.00005 0.00005 1.91542 A18 1.87683 0.00000 0.00000 -0.00004 -0.00004 1.87680 A19 2.17348 0.00001 0.00000 0.00004 0.00004 2.17352 A20 2.01667 0.00000 0.00000 0.00000 0.00000 2.01667 A21 2.09292 -0.00001 0.00000 -0.00004 -0.00004 2.09288 A22 2.12861 0.00000 0.00000 0.00002 0.00002 2.12863 A23 2.12543 0.00000 0.00000 -0.00002 -0.00002 2.12540 A24 2.02915 0.00000 0.00000 0.00000 0.00000 2.02915 D1 -3.13907 0.00000 0.00000 0.00010 0.00010 -3.13897 D2 -0.00337 0.00000 0.00000 0.00002 0.00002 -0.00335 D3 0.00576 0.00000 0.00000 0.00010 0.00010 0.00587 D4 3.14147 0.00000 0.00000 0.00002 0.00002 3.14149 D5 2.04610 0.00000 0.00000 -0.00044 -0.00044 2.04566 D6 -2.14306 0.00000 0.00000 -0.00045 -0.00045 -2.14351 D7 -0.07846 0.00000 0.00000 -0.00045 -0.00045 -0.07890 D8 -1.08984 0.00000 0.00000 -0.00036 -0.00036 -1.09020 D9 1.00419 0.00000 0.00000 -0.00037 -0.00037 1.00382 D10 3.06880 0.00000 0.00000 -0.00037 -0.00037 3.06843 D11 -1.18111 0.00000 0.00000 -0.00024 -0.00024 -1.18135 D12 0.93459 0.00000 0.00000 -0.00025 -0.00025 0.93434 D13 2.97800 0.00000 0.00000 -0.00031 -0.00031 2.97769 D14 3.00188 0.00000 0.00000 -0.00028 -0.00028 3.00160 D15 -1.16560 0.00000 0.00000 -0.00029 -0.00029 -1.16589 D16 0.87780 0.00000 0.00000 -0.00034 -0.00034 0.87746 D17 0.95445 0.00000 0.00000 -0.00028 -0.00028 0.95416 D18 3.07014 0.00000 0.00000 -0.00029 -0.00029 3.06985 D19 -1.16963 0.00000 0.00000 -0.00035 -0.00035 -1.16998 D20 -2.10887 0.00000 0.00000 -0.00030 -0.00030 -2.10917 D21 1.01633 0.00000 0.00000 -0.00026 -0.00026 1.01607 D22 2.06964 0.00000 0.00000 -0.00031 -0.00031 2.06934 D23 -1.08834 0.00000 0.00000 -0.00027 -0.00027 -1.08861 D24 0.01097 0.00000 0.00000 -0.00028 -0.00028 0.01069 D25 3.13617 0.00000 0.00000 -0.00024 -0.00024 3.13593 D26 -0.01142 0.00000 0.00000 0.00006 0.00006 -0.01136 D27 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D28 -3.13595 0.00000 0.00000 0.00002 0.00002 -3.13593 D29 0.00722 0.00000 0.00000 -0.00004 -0.00004 0.00718 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000997 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-6.210039D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0745 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5092 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0773 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5533 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0867 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0836 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5085 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0872 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0843 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3163 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0751 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,10) 121.8417 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.7828 -DE/DX = 0.0 ! ! A3 A(10,1,11) 116.3753 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.0349 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.6699 -DE/DX = 0.0 ! ! A6 A(3,2,13) 115.2944 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.8666 -DE/DX = 0.0 ! ! A8 A(2,3,7) 109.0647 -DE/DX = 0.0 ! ! A9 A(2,3,8) 110.2861 -DE/DX = 0.0 ! ! A10 A(4,3,7) 108.4598 -DE/DX = 0.0 ! ! A11 A(4,3,8) 109.1867 -DE/DX = 0.0 ! ! A12 A(7,3,8) 107.8757 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.7721 -DE/DX = 0.0 ! ! A14 A(3,4,9) 108.641 -DE/DX = 0.0 ! ! A15 A(3,4,12) 109.3213 -DE/DX = 0.0 ! ! A16 A(5,4,9) 109.7276 -DE/DX = 0.0 ! ! A17 A(5,4,12) 109.7423 -DE/DX = 0.0 ! ! A18 A(9,4,12) 107.5347 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.5312 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.5469 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.9153 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.9602 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.778 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.2618 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -179.8556 -DE/DX = 0.0 ! ! D2 D(10,1,2,13) -0.193 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 0.3302 -DE/DX = 0.0 ! ! D4 D(11,1,2,13) 179.9927 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 117.2327 -DE/DX = 0.0 ! ! D6 D(1,2,3,7) -122.7885 -DE/DX = 0.0 ! ! D7 D(1,2,3,8) -4.4952 -DE/DX = 0.0 ! ! D8 D(13,2,3,4) -62.443 -DE/DX = 0.0 ! ! D9 D(13,2,3,7) 57.5358 -DE/DX = 0.0 ! ! D10 D(13,2,3,8) 175.8291 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -67.6724 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 53.5482 -DE/DX = 0.0 ! ! D13 D(2,3,4,12) 170.6269 -DE/DX = 0.0 ! ! D14 D(7,3,4,5) 171.9952 -DE/DX = 0.0 ! ! D15 D(7,3,4,9) -66.7842 -DE/DX = 0.0 ! ! D16 D(7,3,4,12) 50.2945 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) 54.6857 -DE/DX = 0.0 ! ! D18 D(8,3,4,9) 175.9063 -DE/DX = 0.0 ! ! D19 D(8,3,4,12) -67.015 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -120.8292 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) 58.2315 -DE/DX = 0.0 ! ! D22 D(9,4,5,6) 118.5818 -DE/DX = 0.0 ! ! D23 D(9,4,5,14) -62.3575 -DE/DX = 0.0 ! ! D24 D(12,4,5,6) 0.6286 -DE/DX = 0.0 ! ! D25 D(12,4,5,14) 179.6893 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -0.6542 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 179.436 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -179.6765 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 0.4137 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RHF|3-21G|C6H10|AM2912|21-Jan-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Bo at_TS_IRC_fopt||0,1|C,2.2993824075,0.9046016163,-0.2285156397|C,1.6550 255139,-0.2217716031,-0.4502439447|C,0.7052761174,-0.8819448448,0.5192 731428|C,-0.7377618322,-0.9638899422,-0.0495722517|C,-1.3661176369,0.4 012447468,-0.180005921|C,-2.477315833,0.7716457384,0.4205745427|H,1.05 21131809,-1.891181677,0.7243757786|H,0.6881439593,-0.3391091066,1.4569 828498|H,-0.700496051,-1.4453045553,-1.0236289843|H,2.9627311499,1.330 457543,-0.9571534799|H,2.1918718474,1.446073715,0.6932893027|H,-1.3443 881864,-1.5858567784,0.5992507345|H,1.7879837254,-0.7366510576,-1.3871 149232|H,-0.8349734263,1.0985524474,-0.8024497913|H,-3.0317125694,0.10 32973728,1.0539508098|H,-2.8811405265,1.759337205,0.303304005||Version =EM64W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=1.072e-009|RMSF=5.754 e-006|ZeroPoint=0.153175|Thermal=0.1600143|Dipole=0.0575293,-0.1201565 ,-0.0142694|DipoleDeriv=-0.2718109,0.0871605,-0.1354941,0.1012637,-0.1 656488,0.0789341,-0.1025633,0.0934003,0.0273665,-0.0766846,0.1523283,- 0.0990219,0.1387384,0.0517231,0.0946934,-0.2396987,0.0459339,0.0818675 ,0.0973247,-0.0601166,0.0126915,-0.0006185,0.0842613,-0.0393864,0.0094 276,-0.066817,0.0772741,0.0712793,0.037112,0.0119753,-0.0202141,0.0880 297,0.067228,0.065121,0.0783618,0.14001,0.0079802,-0.0444979,-0.161995 3,-0.1852584,0.0872461,-0.0568724,-0.1419435,-0.0832965,-0.0910502,-0. 1956853,-0.0094252,-0.1372931,0.0474906,0.0246656,-0.1464293,-0.141212 9,-0.1429437,-0.2220302,-0.0475307,0.055978,-0.00304,0.0699779,-0.1420 749,0.0604449,0.0152639,0.0616072,0.0619902,0.028632,-0.0314538,0.0004 958,-0.0316024,0.0147817,-0.1027855,0.0205106,-0.0406265,-0.0927616,0. 0379413,0.0531223,0.0256716,0.0631868,-0.0078653,-0.0858979,-0.0273977 ,-0.0929099,-0.1070674,0.0509084,-0.0985011,0.100646,-0.1115508,0.0520 141,0.0133736,0.1208013,0.0287877,-0.0013402,0.12144,-0.0249037,0.0623 95,-0.0420868,0.0503456,-0.064625,0.0452672,-0.0957806,-0.053838,-0.07 67122,-0.1008607,0.0681012,-0.025435,-0.0288922,0.0495517,0.0553336,0. 0972309,0.0022779,0.0990335,-0.0464231,0.0380202,-0.0467315,0.0173734, -0.0822249,0.0734081,-0.0743619,-0.0753701,0.0676697,-0.0307771,0.0861 302,-0.0148005,-0.0327494,0.0711393,0.0920621,0.0650939,0.0584727,0.04 44631,-0.0126616,0.0813433,-0.0529621,-0.0153036,0.1027296,0.0973952,0 .0764344,0.0668456,0.0417514,0.0739199,0.0493744,0.1106026,-0.0779065, 0.0401267,0.0582255,0.0498859,0.1273532|Polar=66.5206678,4.2594142,59. 3878585,-12.4489336,1.9093623,44.4489075|PolarDeriv=8.4361889,4.985882 4,-1.4148409,3.0880743,2.6525229,-0.3087664,0.6024693,3.8005589,9.7669 575,-0.0305388,-0.9667388,-2.1718103,5.7213903,3.0078443,-1.4832982,0. 1326173,-1.1607544,-0.9228464,-9.8390834,-5.7747342,0.795187,-2.250223 6,-1.6920993,-0.3633738,-1.2187207,-3.8402199,-9.682546,0.2330032,1.45 38673,2.6789379,-4.0413515,-1.7320301,2.0874334,-1.4401809,1.30164,2.6 971464,12.0041154,1.7162258,-1.7268787,2.2213301,1.0323914,-0.3355392, 1.1861913,-1.9032445,6.6061845,0.8905515,-2.7385638,-3.3915788,5.49798 23,0.8016536,-1.8338819,-0.068254,-2.0379089,-3.473013,-11.6877014,1.1 847118,1.6611156,-2.4558966,-1.7133467,0.5208795,1.0955111,1.4270606,0 .3212597,-2.1185172,1.1646167,3.1136278,-6.2992897,-2.5113351,0.019167 ,-0.0986043,4.6547788,3.6291562,13.2372689,-3.7975579,-0.4793638,-1.19 41946,1.1060288,-1.99221,-2.2180803,0.7457379,-0.9579047,3.7443109,-0. 6442086,-2.7164385,1.8678471,3.411239,-0.6175252,3.6333207,-3.9583077, -4.530447,-13.307693,3.3345275,1.2734485,0.9219679,-0.5756879,1.761458 7,0.3402523,0.5779288,-0.9674761,-3.5270429,0.9294451,2.7433669,-1.820 065,-3.5250092,1.6710331,-4.7887025,4.0934808,4.3698007,1.2373618,-3.3 215511,1.6892922,0.2186054,-0.5870483,0.325767,-1.9587813,2.008933,-9. 4997105,-0.349185,2.0693385,-0.2690088,-0.8350496,-0.5923795,1.485693, 1.0352548,-2.2768514,1.587385,-0.8901773,0.7914018,0.3375468,1.463386, -0.2088886,0.035909,0.6075213,0.7370997,0.7728795,-0.2253456,1.9949997 ,1.6371192,0.0812495,-0.0591789,0.3865551,0.3939759,0.9420783,6.072512 9,1.9523803,-1.6627093,-0.372035,-1.837877,0.1122849,-0.2287003,-0.390 2171,-0.0914982,-3.5383444,0.5010514,-3.0859492,-1.7416217,-0.4447007, 0.6585307,-1.8298738,-0.1926877,-3.3353926,-6.471598,4.3915687,2.18280 72,1.7848311,-2.9935864,-1.0587856,1.1391899,1.898207,2.6577611,2.4895 ,-0.7304205,-1.3296041,1.3028218,-2.9435476,-1.6660161,-0.7457857,2.92 65971,2.4088654,-3.3531577,-0.1126206,1.2406064,0.5454507,0.9589796,-0 .661493,0.0734684,1.1457616,0.9931645,3.0417025,0.0287548,2.2686612,1. 368655,-0.1889104,0.2148324,2.080916,0.7902447,2.7674701,4.6802572,-2. 7361559,-2.1515195,-1.9735921,1.8217512,0.7597442,-0.3425536,-0.801885 8,-2.4191239,-4.2983878,0.445279,1.5481767,-0.8369734,1.6296621,0.7066 648,1.4736592,-1.3075642,-2.5050935,2.0678615,1.3731128,-1.0605784,-0. 4953381,-1.3003783,0.8290271,0.4831238,-1.5603582,-0.0364891,-2.151213 5,0.5393296,-2.2852317,-1.819402,0.1813913,0.5971392,-1.5976857,1.0548 128,-2.6199838,-6.1702255,2.7678933,0.7366947,1.374602,-1.6886797,-0.3 991705,0.9946249,-0.2365776,1.7135525,2.6649363,-0.9852224,-1.8625948, 1.5190962,-1.6685244,-0.5736669,-1.0878494,0.9307548,2.2405594,-2.5187 716,-3.8961872,-1.1241039,-1.2386834,2.4307596,0.2616109,-1.0976386,-1 .1196224,-2.3848249,-1.7233415,1.279041,1.4788158,-1.3284291,2.4054057 ,0.6100105,0.4126609,-2.0059028,-1.8392834,2.9010087,-2.9302713,2.7198 967,-1.7607418,0.595982,0.1429096,-0.6656391,2.6283294,-3.9863966,7.15 55044,0.3049509,0.0049699,-0.0883622,0.8565107,0.6517012,-0.4212178,-0 .9956817,1.324703,-0.5650693|HyperPolar=-8.2070008,15.4041654,-0.41856 59,-15.9295669,-4.6922054,-0.1940737,3.8731649,10.9842563,-9.3624125,- 12.826362|PG=C01 [X(C6H10)]|NImag=0||0.45654700,0.34057612,0.76879040, -0.14945172,0.15204449,0.63936733,-0.22394565,-0.24253544,-0.02449393, 0.44689292,-0.24187531,-0.49955531,-0.09235166,0.30112617,0.78192359,- 0.02305908,-0.09084422,-0.14676284,-0.07813594,0.18536667,0.59848633,- 0.00583857,-0.01406495,0.01662856,-0.13169437,-0.02985147,0.04593749,0 .46182456,-0.02717613,-0.01204467,0.02430312,-0.02719449,-0.11983346,0 .02203724,-0.03266261,0.64368434,-0.00253564,-0.00397980,0.01063373,0. 04996723,0.02903843,-0.15756787,-0.01287170,0.04890094,0.61124586,-0.0 0000028,0.00229397,0.00147813,-0.03066966,-0.00840842,-0.00658734,-0.1 4537775,-0.00253513,-0.02791751,0.50733766,-0.00039014,-0.00095301,0.0 0224226,-0.02067199,-0.00305465,-0.00727839,-0.00939926,-0.08839989,-0 .00174409,0.04101180,0.57202054,0.00142538,0.00204183,-0.00399797,0.02 471020,0.00048081,0.01424364,-0.02467336,-0.00119129,-0.10493608,-0.07 846835,-0.00864368,0.63511201,0.00011198,0.00017941,-0.00019776,0.0004 3490,0.00176728,-0.00035590,-0.02276405,0.03876944,-0.00397647,-0.1139 5665,0.03820105,0.00267599,0.78181823,-0.00006228,-0.00128814,0.000605 62,0.00081344,0.00123855,-0.00087065,0.00656170,0.00410400,0.00080831, 0.03058579,-0.19697354,0.01838833,-0.10827446,0.59577020,-0.00061900,0 .00107663,0.00002673,0.00079185,-0.00120480,-0.00020998,-0.00609932,0. 01351044,-0.00097763,0.00577898,0.01032550,-0.09914817,-0.34165401,-0. 08298155,0.45927904,-0.00016938,0.00009952,0.00002255,-0.00011601,0.00 002241,-0.00034230,0.00192602,-0.00008111,0.00084021,-0.01076707,0.007 99026,0.01123657,-0.49119631,0.13158071,0.22846977,0.75573518,-0.00003 402,0.00097456,-0.00042863,-0.00099985,-0.00062293,0.00038106,-0.00033 633,-0.00547373,-0.00077006,0.03792761,-0.00872767,-0.01777701,0.12986 908,-0.17290667,-0.04727321,-0.16276623,0.68841446,0.00015122,-0.00039 853,-0.00000263,0.00026485,0.00020237,0.00017429,-0.00178537,0.0007804 5,-0.00066957,0.00021378,0.00214845,0.00976391,0.22915522,-0.04865977, -0.20738137,-0.34314426,-0.10313669,0.41859118,-0.00230638,-0.00010295 ,0.00260259,0.00728021,-0.02955126,0.00599739,-0.08021060,0.08073216,- 0.01427788,-0.01619019,0.03667260,-0.00796495,-0.00690089,-0.00333208, -0.00296666,-0.00024414,0.00159932,-0.00022030,0.09677943,-0.00112262, 0.00056258,0.00260382,0.00188695,-0.01790476,0.00277169,0.08319280,-0. 29534334,0.04471849,-0.00284174,0.00299135,-0.00168417,0.00005974,0.00 092439,-0.00019969,-0.00003156,0.00020428,0.00028017,-0.08710513,0.324 45236,0.00212730,0.00005846,-0.00261658,-0.00759064,0.02737031,-0.0041 6054,-0.01482122,0.04417387,-0.07069070,-0.00599280,0.01436580,-0.0031 9409,-0.00275710,-0.00126861,-0.00044423,-0.00010052,0.00073120,0.0001 5002,0.01564221,-0.05282893,0.07103949,0.00053702,0.00139961,-0.000396 68,-0.00285058,0.01340329,0.02494012,-0.05658436,0.00251722,0.00472281 ,-0.00294700,-0.01822611,-0.03419718,0.00287928,-0.00117113,-0.0002896 1,-0.00008456,0.00013209,0.00085882,-0.00054463,0.00575391,0.01103494, 0.06694947,0.00051032,0.00122454,0.00111541,-0.00129470,0.00855372,0.0 1799936,0.00307754,-0.13442732,-0.12528647,0.00058863,-0.00087944,-0.0 0093900,0.00025270,0.00049292,0.00138158,-0.00012171,0.00044266,-0.000 08118,0.00006340,-0.01783246,-0.03185812,0.00015576,0.14246773,-0.0012 7009,-0.00040876,0.00167648,0.00131703,-0.01437733,-0.02441989,0.00602 923,-0.12100887,-0.26738960,-0.00084349,-0.00682741,-0.01179711,0.0012 3329,-0.00009883,0.00027761,-0.00021381,0.00047786,0.00045746,0.000462 57,0.00347458,0.00797298,-0.00672906,0.13521672,0.29283143,-0.00009481 ,-0.00001585,0.00019085,0.00237903,-0.00054259,-0.00116155,-0.00315995 ,-0.01819041,-0.03624130,-0.05467210,0.00341614,0.01287204,-0.00334084 ,0.00995840,0.01718089,-0.00015421,0.00208631,-0.00131028,0.00158551,0 .00054511,0.00066781,-0.00675843,-0.00013623,-0.00239552,0.06563208,-0 .00004900,-0.00000592,0.00024899,0.00031596,-0.00032752,-0.00072062,-0 .00078341,-0.00031886,-0.00172055,0.00271769,-0.11200127,-0.10601200,0 .00523377,-0.01709123,-0.03539810,0.00044895,-0.00399595,0.00231020,-0 .00041117,0.00032195,0.00030020,-0.00019484,0.00082833,-0.00001725,-0. 00793810,0.12084477,-0.00016385,-0.00004745,0.00050173,0.00131205,0.00 061644,0.00066667,-0.00060930,-0.00659185,-0.01423129,0.01129343,-0.10 494614,-0.27815647,0.00128417,0.00227219,0.00677245,-0.00075706,0.0001 1955,0.00018506,-0.00001932,0.00067717,-0.00013828,-0.00263011,0.00061 739,0.00033806,-0.00959300,0.11849349,0.30443286,-0.17148227,-0.082147 29,0.13188647,-0.00527804,-0.00691555,0.01655343,0.00909824,-0.0080812 7,0.00272063,0.00099981,0.00112107,-0.00116117,-0.00017274,-0.00001284 ,-0.00011492,0.00000982,0.00006999,-0.00005991,-0.00210376,-0.00129653 ,0.00143081,0.00014511,0.00023538,-0.00019677,-0.00009471,-0.00000793, -0.00002916,0.17203586,-0.07822416,-0.10931126,0.07148071,-0.02435778, -0.00834114,0.02581747,-0.00649739,0.00151685,-0.00621666,-0.00099117, -0.00145184,0.00186191,0.00009052,-0.00025741,0.00004970,-0.00005002,0 .00011177,0.00001337,0.00058067,0.00013861,-0.00016741,0.00017818,0.00 020950,0.00007084,0.00005915,-0.00003249,-0.00008492,0.09541294,0.1093 6720,0.13661454,0.07866359,-0.21014167,-0.00585943,-0.00740073,0.00966 172,0.00391841,-0.00444313,0.00236395,0.00044145,0.00081318,-0.0006363 7,-0.00003656,0.00009577,-0.00005398,0.00002154,0.00000545,0.00004375, -0.00081994,-0.00043078,0.00082193,-0.00031233,-0.00007937,0.00050314, 0.00004680,0.00002508,0.00003625,-0.14917019,-0.08189154,0.21270548,-0 .06162137,0.00904774,0.03670073,0.00911663,-0.01324474,-0.01647917,-0. 00550588,0.00444974,-0.00437653,-0.00046970,-0.00097164,0.00062247,0.0 0008618,-0.00025188,0.00031693,0.00000568,0.00016811,0.00002806,0.0010 2623,0.00092489,-0.00033956,0.00011410,-0.00008038,0.00044421,0.000007 20,0.00001107,0.00003214,0.00204844,0.00999601,0.01829171,0.04873523,0 .00543245,-0.13758274,-0.12753469,0.00254383,-0.01207918,-0.03338831,0 .00549803,-0.00183181,0.00084216,0.00015708,0.00075056,-0.00037956,-0. 00000376,0.00016852,-0.00009631,0.00000167,-0.00004704,0.00005187,-0.0 0059008,-0.00030040,0.00038348,-0.00081676,0.00000482,0.00125084,0.000 23450,0.00010152,0.00021351,-0.00261043,0.00981009,0.01196350,-0.00200 488,0.14121699,0.03194698,-0.13462195,-0.28813176,0.00448537,-0.002474 08,-0.00255972,-0.00298981,0.00346761,-0.00032129,-0.00018670,-0.00051 359,0.00054350,0.00002816,-0.00023723,0.00027461,0.00000350,0.00014909 ,0.00002351,0.00050494,0.00049698,-0.00004647,-0.00050428,-0.00030171, 0.00084668,0.00010941,0.00002012,-0.00006096,0.00160330,-0.01264872,-0 .01516745,-0.03824720,0.14949074,0.30180928,-0.00068008,-0.00065360,0. 00135957,-0.00563005,-0.00003964,-0.00566669,-0.02280601,-0.01922673,0 .02301226,-0.14397596,-0.08958164,0.09533078,0.00850664,0.01246619,-0. 01104323,0.00100752,0.00053589,-0.00132037,0.00127376,0.00077780,0.000 85909,0.00118482,-0.00039701,-0.00032190,-0.00069977,0.00005583,0.0008 3046,0.00036350,-0.00073013,0.00025774,-0.00031882,0.00019834,-0.00022 233,0.16206120,0.00006066,0.00022677,0.00000713,0.00008549,0.00083385, -0.00053936,0.00081205,-0.00095127,0.00075355,-0.08704440,-0.14834322, 0.09396016,-0.02118564,-0.02514386,0.02468703,-0.00138383,0.00177343,- 0.00010712,0.00021097,0.00082131,-0.00033839,-0.00023038,-0.00044534,- 0.00013370,0.01045989,0.01074945,-0.00982780,0.00006691,0.00000509,0.0 0002522,-0.00001451,0.00002812,0.00002814,0.09358638,0.16433232,-0.000 21283,-0.00044816,0.00074550,-0.00240713,0.00012360,-0.00148452,-0.011 50640,-0.00902996,0.00983972,0.09539085,0.09640886,-0.16281079,0.00226 129,0.00166146,-0.00309865,-0.00068448,-0.00124862,0.00047331,0.001229 74,-0.00029149,0.00078056,0.00088312,-0.00017491,0.00059704,0.01977843 ,0.02071629,-0.02117470,0.00012076,-0.00031393,0.00009214,-0.00017103, 0.00014188,-0.00011216,-0.10365556,-0.10762904,0.17354802,0.00979997,- 0.01380508,-0.01647309,-0.06520666,0.01339966,0.03850685,-0.00018107,0 .00940686,0.02075980,0.00179535,0.00116287,0.00056986,-0.00014756,-0.0 0020520,-0.00009722,0.00003189,0.00007027,-0.00011185,0.00050448,-0.00 048580,-0.00026032,-0.00170321,-0.00260416,0.00275577,-0.00049123,-0.0 0043498,-0.00071072,-0.00539724,0.00446551,-0.00334320,0.00677532,-0.0 0803169,0.00350426,0.00024940,-0.00013675,-0.00033152,0.05398158,0.002 45525,-0.01184741,-0.03393102,0.01025711,-0.13071204,-0.12082398,-0.00 501954,0.00955133,0.01497536,0.00075775,0.00033695,0.00014227,0.000138 27,0.00002385,-0.00007444,-0.00001515,-0.00005268,0.00004004,0.0009416 4,0.00083826,-0.00086957,-0.00287260,-0.00065461,0.00224707,0.00011922 ,0.00007949,-0.00026255,0.00416338,-0.00187268,0.00265809,-0.00809338, -0.00017284,-0.00290355,0.00017820,-0.00009774,0.00001153,-0.00304732, 0.13472047,0.00476669,-0.00213007,-0.00149882,0.03531176,-0.12593664,- 0.28635729,0.00219317,-0.01307653,-0.01777334,-0.00039234,-0.00027863, 0.00012797,0.00005851,0.00023329,0.00010993,0.00001924,0.00001384,0.00 006245,-0.00066532,0.00055064,0.00040322,0.00289728,0.00232520,-0.0014 8610,0.00072972,0.00029854,0.00083222,-0.00372691,0.00207807,-0.000186 22,0.00351036,-0.00301013,0.00322473,0.00013188,0.00017946,0.00033932, -0.04481184,0.13887954,0.30234231,-0.00078519,-0.00041195,0.00012669,- 0.00070863,0.00078937,-0.00006328,0.00096485,-0.00107705,0.00017475,0. 00953771,0.01180899,-0.00792492,-0.13577108,-0.09035765,0.09018336,-0. 01131750,-0.02250370,0.02347187,0.00025959,-0.00019789,0.00020685,-0.0 0013509,-0.00010017,-0.00015806,0.00028109,-0.00048465,0.00021452,-0.0 0016480,0.00007423,-0.00004163,0.00000913,0.00001044,-0.00002385,-0.00 081912,0.00335544,-0.00008836,-0.00008613,0.00006410,0.00002390,0.1403 9391,-0.00015325,0.00083952,-0.00035058,-0.00012599,-0.00005750,-0.000 09298,-0.00074723,0.00031752,-0.00013045,-0.01631356,-0.01876062,0.020 54305,-0.09460799,-0.19409649,0.11776441,0.00993445,0.01156238,-0.0070 1360,0.00010719,0.00015355,-0.00010262,0.00011362,0.00005465,0.0001713 7,-0.00028475,0.00064708,-0.00098848,-0.00001168,0.00008051,0.00001048 ,0.00005715,-0.00005055,0.00002844,0.00312177,-0.00481706,0.00017317,0 .00024390,-0.00015289,-0.00009187,0.09635088,0.20239926,0.00024354,-0. 00091589,0.00015495,0.00053299,0.00055451,0.00026738,0.00033045,-0.000 10378,0.00005404,0.00307089,0.00122467,0.00281660,0.09099405,0.1133449 9,-0.15999957,0.01119953,0.01508053,-0.00262579,-0.00001699,-0.0001228 0,-0.00004477,-0.00017233,0.00004185,-0.00032271,-0.00056011,0.0010230 9,0.00027469,0.00010943,-0.00003989,-0.00003036,-0.00027401,0.00006479 ,-0.00027638,0.00031725,0.00017835,0.00156020,0.00002260,-0.00008251,- 0.00010102,-0.10873779,-0.12913818,0.15588604,-0.00004932,0.00018345,- 0.00006719,-0.00005555,-0.00014428,-0.00002538,-0.00021986,0.00088843, 0.00003886,-0.00180446,-0.00380163,-0.00443654,-0.01215617,-0.02312903 ,0.02383304,-0.14050303,-0.08706212,0.09571761,-0.00029401,-0.00000688 ,-0.00007661,-0.00009134,-0.00000032,0.00000038,0.00086684,-0.00059908 ,-0.00022636,0.00002886,0.00000688,-0.00000547,0.00001317,-0.00002081, 0.00001416,0.00012544,0.00145888,-0.00043202,0.00004692,-0.00001975,-0 .00002117,0.00037596,0.00432405,0.00766247,0.14417231,-0.00000182,-0.0 0007900,0.00004150,0.00012145,-0.00001190,-0.00002592,-0.00016158,0.00 067717,0.00013448,-0.00092809,0.00037959,-0.00376206,0.00872681,0.0102 1590,-0.00613922,-0.09424957,-0.18630841,0.11736502,-0.00019591,-0.000 03041,-0.00006232,-0.00007718,-0.00000854,-0.00001986,0.00041030,-0.00 026822,-0.00004615,0.00000359,-0.00001534,-0.00000361,-0.00000687,-0.0 0000400,-0.00000427,-0.00010454,0.00043141,0.00002210,-0.00000540,0.00 000458,-0.00000539,0.00415329,0.00152268,0.00208464,0.09876674,0.18863 171,0.00002570,-0.00023875,0.00009095,0.00003711,0.00006985,-0.0000940 4,-0.00056444,0.00102132,0.00048283,-0.00538833,-0.00222736,-0.0063975 5,0.01107529,0.01542471,-0.00362789,0.09839242,0.11251880,-0.15863219, -0.00031192,-0.00002214,-0.00006929,-0.00001272,0.00007922,-0.00000582 ,0.00095254,-0.00104221,0.00005031,0.00001706,-0.00002867,-0.00000228, -0.00006461,0.00002358,-0.00006309,0.00029647,-0.00092748,0.00055861,- 0.00002451,0.00000559,0.00000222,0.00749152,0.00196753,0.00823101,-0.1 1502986,-0.12823135,0.15764054,-0.00002267,-0.00004271,0.00008424,0.00 005150,0.00006509,-0.00005866,0.00052881,-0.00053891,-0.00003952,0.001 16032,0.00165762,0.00938317,-0.00743092,0.03483032,-0.00367085,-0.1041 6390,0.10124359,-0.00190908,0.00008539,-0.00005302,-0.00003024,-0.0001 1060,-0.00014907,-0.00011380,-0.00128570,0.00211990,-0.00022790,-0.000 03609,-0.00001346,-0.00000345,-0.00002155,0.00000207,-0.00002594,0.000 15753,-0.00010117,-0.00017484,0.00002819,-0.00000718,-0.00002492,-0.00 203470,-0.00200856,-0.00472197,0.00954424,-0.01645124,0.00310828,0.103 55013,0.00005394,0.00004908,-0.00009645,0.00002985,-0.00004934,0.00021 094,0.00038165,-0.00122686,-0.00032364,0.00302220,0.00306615,0.0029703 8,0.00078377,-0.00518099,0.00457204,0.10862121,-0.32534845,0.03620496, 0.00038064,0.00000275,0.00011265,-0.00006468,-0.00003116,-0.00001726,- 0.00018110,0.00046888,-0.00021440,0.00001025,0.00004255,-0.00001119,0. 00001357,-0.00001205,0.00002399,-0.00018712,0.00059676,-0.00012278,0.0 0000731,0.00000797,-0.00002932,-0.00147368,0.00035797,-0.00319439,0.00 915546,-0.01513720,0.00160735,-0.12055327,0.34239394,0.00001086,0.0001 4858,-0.00004512,-0.00024340,-0.00007775,0.00011668,0.00088362,-0.0027 4957,-0.00006276,0.00810935,0.00493058,0.00846698,0.01021184,-0.018718 04,0.00820109,-0.00496291,0.04115684,-0.06061341,0.00082384,0.00000644 ,0.00023675,-0.00009278,-0.00005595,-0.00007964,-0.00126672,0.00147472 ,-0.00032860,0.00001713,0.00001968,-0.00001003,0.00000549,-0.00001736, 0.00001698,-0.00016543,-0.00031615,0.00014639,0.00004513,-0.00001186,- 0.00004159,-0.00485557,-0.00274969,-0.00584431,-0.00694592,0.01865240, 0.00183568,-0.00157452,-0.04169287,0.04800492||-0.00000269,-0.00000948 ,-0.00000210,-0.00000006,0.00001788,0.00001290,0.00001149,-0.00000927, -0.00000398,-0.00000955,-0.00001186,0.00000310,-0.00000921,0.00000747, 0.00000060,0.00000709,0.00000006,0.00000257,0.00000327,0.00000534,-0.0 0000133,-0.00000519,-0.00000124,0.00000516,0.00000229,-0.00000030,-0.0 0000116,0.00000100,-0.00000308,-0.00000133,0.00000071,0.00000164,-0.00 000178,-0.00000035,0.00001134,-0.00000405,-0.00000010,-0.00000170,-0.0 0000559,0.00000258,-0.00000306,-0.00000125,-0.00000007,-0.00000188,-0. 00000118,-0.00000121,-0.00000185,-0.00000059|||@ KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 21 16:47:03 2015.