Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3496. 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 26-Nov-2013 ****************************************** %chk=H:\Comp lab - physical\Part 1\SB_TS_chair.chk Default route: MaxDisk=10GB -------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity -------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------------- Chair TS optimization - frozen coordinate - part 2 -------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.44558 -0.00163 -0.30881 H -1.80474 -0.00008 -1.32311 C -1.07935 1.20968 0.25297 H -1.36739 2.12999 -0.22002 H -0.91088 1.27544 1.3106 C -1.09144 -1.20699 0.25313 H -0.90427 -1.27386 1.3071 H -1.36913 -2.12908 -0.22226 C 1.44551 -0.00257 0.30875 H 1.8048 -0.00134 1.323 C 1.09058 -1.20778 -0.25313 H 1.36777 -2.13003 0.22224 H 0.90286 -1.27486 -1.30702 C 1.08031 1.20913 -0.25295 H 0.91183 1.27565 -1.31049 H 1.36895 2.12916 0.22027 Add virtual bond connecting atoms C11 and C6 Dist= 4.23D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.19D+00. The following ModRedundant input section has been read: B 6 11 F B 3 14 F B 3 14 D B 6 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3846 estimate D2E/DX2 ! ! R3 R(1,6) 1.3763 estimate D2E/DX2 ! ! R4 R(3,4) 1.0741 estimate D2E/DX2 ! ! R5 R(3,5) 1.073 estimate D2E/DX2 ! ! R6 R(3,14) 2.2181 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0725 estimate D2E/DX2 ! ! R8 R(6,8) 1.0739 estimate D2E/DX2 ! ! R9 R(6,11) 2.24 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.3763 estimate D2E/DX2 ! ! R12 R(9,14) 1.3846 estimate D2E/DX2 ! ! R13 R(11,12) 1.0739 estimate D2E/DX2 ! ! R14 R(11,13) 1.0726 estimate D2E/DX2 ! ! R15 R(14,15) 1.0729 estimate D2E/DX2 ! ! R16 R(14,16) 1.0741 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.0028 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1665 estimate D2E/DX2 ! ! A3 A(3,1,6) 122.1746 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0002 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.6755 estimate D2E/DX2 ! ! A6 A(1,3,14) 99.4842 estimate D2E/DX2 ! ! A7 A(4,3,5) 115.0662 estimate D2E/DX2 ! ! A8 A(4,3,14) 99.2582 estimate D2E/DX2 ! ! A9 A(5,3,14) 94.1267 estimate D2E/DX2 ! ! A10 A(1,6,7) 120.0491 estimate D2E/DX2 ! ! A11 A(1,6,8) 120.3122 estimate D2E/DX2 ! ! A12 A(1,6,11) 99.1308 estimate D2E/DX2 ! ! A13 A(7,6,8) 115.2512 estimate D2E/DX2 ! ! A14 A(7,6,11) 92.9848 estimate D2E/DX2 ! ! A15 A(8,6,11) 98.7159 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.1597 estimate D2E/DX2 ! ! A17 A(10,9,14) 117.9995 estimate D2E/DX2 ! ! A18 A(11,9,14) 122.1883 estimate D2E/DX2 ! ! A19 A(6,11,9) 99.1278 estimate D2E/DX2 ! ! A20 A(6,11,12) 98.7243 estimate D2E/DX2 ! ! A21 A(6,11,13) 92.9579 estimate D2E/DX2 ! ! A22 A(9,11,12) 120.3136 estimate D2E/DX2 ! ! A23 A(9,11,13) 120.0683 estimate D2E/DX2 ! ! A24 A(12,11,13) 115.2391 estimate D2E/DX2 ! ! A25 A(3,14,9) 99.4683 estimate D2E/DX2 ! ! A26 A(3,14,15) 94.1237 estimate D2E/DX2 ! ! A27 A(3,14,16) 99.2615 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.7049 estimate D2E/DX2 ! ! A29 A(9,14,16) 119.999 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.0454 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 14.4002 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 167.5319 estimate D2E/DX2 ! ! D3 D(2,1,3,14) -92.1467 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 179.4549 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -27.4133 estimate D2E/DX2 ! ! D6 D(6,1,3,14) 72.908 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -168.6972 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -13.3191 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 92.4495 estimate D2E/DX2 ! ! D10 D(3,1,6,7) 26.2714 estimate D2E/DX2 ! ! D11 D(3,1,6,8) -178.3505 estimate D2E/DX2 ! ! D12 D(3,1,6,11) -72.5819 estimate D2E/DX2 ! ! D13 D(1,3,14,9) -54.976 estimate D2E/DX2 ! ! D14 D(1,3,14,15) 66.0685 estimate D2E/DX2 ! ! D15 D(1,3,14,16) -177.7129 estimate D2E/DX2 ! ! D16 D(4,3,14,9) -177.718 estimate D2E/DX2 ! ! D17 D(4,3,14,15) -56.6734 estimate D2E/DX2 ! ! D18 D(4,3,14,16) 59.5452 estimate D2E/DX2 ! ! D19 D(5,3,14,9) 66.0419 estimate D2E/DX2 ! ! D20 D(5,3,14,15) -172.9135 estimate D2E/DX2 ! ! D21 D(5,3,14,16) -56.6949 estimate D2E/DX2 ! ! D22 D(1,6,11,9) 55.0046 estimate D2E/DX2 ! ! D23 D(1,6,11,12) 177.8139 estimate D2E/DX2 ! ! D24 D(1,6,11,13) -66.089 estimate D2E/DX2 ! ! D25 D(7,6,11,9) -66.0756 estimate D2E/DX2 ! ! D26 D(7,6,11,12) 56.7337 estimate D2E/DX2 ! ! D27 D(7,6,11,13) 172.8308 estimate D2E/DX2 ! ! D28 D(8,6,11,9) 177.8109 estimate D2E/DX2 ! ! D29 D(8,6,11,12) -59.3798 estimate D2E/DX2 ! ! D30 D(8,6,11,13) 56.7173 estimate D2E/DX2 ! ! D31 D(10,9,11,6) 92.4603 estimate D2E/DX2 ! ! D32 D(10,9,11,12) -13.3169 estimate D2E/DX2 ! ! D33 D(10,9,11,13) -168.7151 estimate D2E/DX2 ! ! D34 D(14,9,11,6) -72.5861 estimate D2E/DX2 ! ! D35 D(14,9,11,12) -178.3633 estimate D2E/DX2 ! ! D36 D(14,9,11,13) 26.2384 estimate D2E/DX2 ! ! D37 D(10,9,14,3) -92.1639 estimate D2E/DX2 ! ! D38 D(10,9,14,15) 167.52 estimate D2E/DX2 ! ! D39 D(10,9,14,16) 14.3762 estimate D2E/DX2 ! ! D40 D(11,9,14,3) 72.9053 estimate D2E/DX2 ! ! D41 D(11,9,14,15) -27.4108 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 179.4455 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.445580 -0.001625 -0.308814 2 1 0 -1.804737 -0.000083 -1.323108 3 6 0 -1.079347 1.209684 0.252968 4 1 0 -1.367391 2.129988 -0.220018 5 1 0 -0.910876 1.275436 1.310596 6 6 0 -1.091442 -1.206993 0.253125 7 1 0 -0.904266 -1.273857 1.307096 8 1 0 -1.369132 -2.129078 -0.222260 9 6 0 1.445511 -0.002574 0.308746 10 1 0 1.804800 -0.001342 1.323000 11 6 0 1.090584 -1.207781 -0.253127 12 1 0 1.367765 -2.130033 0.222243 13 1 0 0.902863 -1.274855 -1.307019 14 6 0 1.080307 1.209126 -0.252951 15 1 0 0.911831 1.275652 -1.310486 16 1 0 1.368950 2.129157 0.220272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076006 0.000000 3 C 1.384556 2.115122 0.000000 4 H 2.134894 2.438295 1.074078 0.000000 5 H 2.130559 3.059793 1.072978 1.811476 0.000000 6 C 1.376263 2.109486 2.416707 3.381635 2.704312 7 H 2.126678 3.057993 2.703667 3.759351 2.549304 8 H 2.130585 2.436029 3.384841 4.259067 3.761697 9 C 2.956313 3.636903 2.801355 3.569290 2.861743 10 H 3.637002 4.475561 3.306033 4.121440 3.000869 11 C 2.808922 3.314555 3.287685 4.145291 3.552103 12 H 3.567499 4.121840 4.140412 5.081776 4.239568 13 H 2.851791 2.992725 3.540572 4.234215 4.079895 14 C 2.801632 3.306191 2.218121 2.615396 2.532565 15 H 2.862197 3.001233 2.532495 2.667183 3.192543 16 H 3.569558 4.121647 2.615465 2.771537 2.667443 6 7 8 9 10 6 C 0.000000 7 H 1.072549 0.000000 8 H 1.073938 1.812852 0.000000 9 C 2.808888 2.852072 3.567380 0.000000 10 H 3.314581 2.993090 4.121763 1.076012 0.000000 11 C 2.239984 2.533395 2.626774 1.376299 2.109449 12 H 2.626910 2.659336 2.772758 2.130636 2.435978 13 H 2.532964 3.177942 2.658639 2.126937 3.058157 14 C 3.287893 3.540831 4.140568 1.384592 2.115123 15 H 3.552676 4.080434 4.240190 2.130866 3.059960 16 H 4.145420 4.234289 5.081879 2.134939 2.438237 11 12 13 14 15 11 C 0.000000 12 H 1.073944 0.000000 13 H 1.072579 1.812762 0.000000 14 C 2.416929 3.385029 2.704202 0.000000 15 H 2.705069 3.762423 2.550525 1.072935 0.000000 16 H 3.381826 4.259191 3.759941 1.074110 1.811256 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.445580 -0.001626 -0.308814 2 1 0 -1.804737 -0.000084 -1.323108 3 6 0 -1.079348 1.209683 0.252968 4 1 0 -1.367392 2.129987 -0.220018 5 1 0 -0.910877 1.275435 1.310596 6 6 0 -1.091441 -1.206994 0.253125 7 1 0 -0.904265 -1.273858 1.307096 8 1 0 -1.369131 -2.129079 -0.222260 9 6 0 1.445511 -0.002573 0.308746 10 1 0 1.804800 -0.001341 1.323000 11 6 0 1.090585 -1.207781 -0.253127 12 1 0 1.367766 -2.130032 0.222243 13 1 0 0.902864 -1.274855 -1.307019 14 6 0 1.080306 1.209126 -0.252951 15 1 0 0.911830 1.275652 -1.310486 16 1 0 1.368949 2.129158 0.220272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5568781 3.6065498 2.3068770 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0680701286 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.613932056 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17112 -11.17035 -11.16930 -11.16860 -11.15339 Alpha occ. eigenvalues -- -11.15336 -1.08810 -1.04047 -0.93810 -0.88052 Alpha occ. eigenvalues -- -0.75733 -0.74718 -0.65294 -0.63773 -0.60293 Alpha occ. eigenvalues -- -0.57979 -0.52973 -0.51375 -0.50367 -0.49523 Alpha occ. eigenvalues -- -0.47902 -0.30597 -0.29555 Alpha virt. eigenvalues -- 0.15133 0.17245 0.28202 0.28797 0.31378 Alpha virt. eigenvalues -- 0.31692 0.32697 0.32965 0.37669 0.38205 Alpha virt. eigenvalues -- 0.38732 0.38779 0.41723 0.53994 0.54054 Alpha virt. eigenvalues -- 0.58364 0.58798 0.87352 0.88052 0.88540 Alpha virt. eigenvalues -- 0.93160 0.98346 0.99959 1.05872 1.07080 Alpha virt. eigenvalues -- 1.07214 1.08145 1.11288 1.13410 1.17890 Alpha virt. eigenvalues -- 1.23915 1.30107 1.30440 1.31631 1.33987 Alpha virt. eigenvalues -- 1.34795 1.38070 1.40346 1.40925 1.43281 Alpha virt. eigenvalues -- 1.46201 1.51410 1.60668 1.64313 1.66041 Alpha virt. eigenvalues -- 1.75624 1.85216 1.96789 2.22339 2.25763 Alpha virt. eigenvalues -- 2.64385 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269023 0.405614 0.434444 -0.046116 -0.051811 0.448312 2 H 0.405614 0.463533 -0.040520 -0.002102 0.002178 -0.040865 3 C 0.434444 -0.040520 5.295757 0.389635 0.396585 -0.105056 4 H -0.046116 -0.002102 0.389635 0.471354 -0.023590 0.003034 5 H -0.051811 0.002178 0.396585 -0.023590 0.469952 0.000644 6 C 0.448312 -0.040865 -0.105056 0.003034 0.000644 5.295728 7 H -0.051968 0.002190 0.000537 -0.000013 0.001810 0.397633 8 H -0.046522 -0.002108 0.003003 -0.000057 -0.000013 0.390304 9 C -0.036414 0.000026 -0.034424 0.000465 -0.003313 -0.033046 10 H 0.000026 0.000003 0.000151 -0.000007 0.000244 0.000096 11 C -0.033053 0.000096 -0.016432 0.000117 0.000302 0.086761 12 H 0.000439 -0.000006 0.000110 0.000000 -0.000004 -0.005553 13 H -0.003479 0.000251 0.000296 -0.000005 0.000003 -0.010407 14 C -0.034397 0.000150 0.105805 -0.006522 -0.011011 -0.016427 15 H -0.003309 0.000244 -0.011008 -0.000199 0.000474 0.000301 16 H 0.000466 -0.000007 -0.006512 -0.000017 -0.000199 0.000117 7 8 9 10 11 12 1 C -0.051968 -0.046522 -0.036414 0.000026 -0.033053 0.000439 2 H 0.002190 -0.002108 0.000026 0.000003 0.000096 -0.000006 3 C 0.000537 0.003003 -0.034424 0.000151 -0.016432 0.000110 4 H -0.000013 -0.000057 0.000465 -0.000007 0.000117 0.000000 5 H 0.001810 -0.000013 -0.003313 0.000244 0.000302 -0.000004 6 C 0.397633 0.390304 -0.033046 0.000096 0.086761 -0.005553 7 H 0.468254 -0.023481 -0.003478 0.000251 -0.010393 -0.000215 8 H -0.023481 0.470171 0.000439 -0.000006 -0.005561 -0.000038 9 C -0.003478 0.000439 5.268873 0.405619 0.448331 -0.046519 10 H 0.000251 -0.000006 0.405619 0.463516 -0.040874 -0.002108 11 C -0.010393 -0.005561 0.448331 -0.040874 5.295683 0.390298 12 H -0.000215 -0.000038 -0.046519 -0.002108 0.390298 0.470186 13 H 0.000468 -0.000216 -0.051927 0.002189 0.397621 -0.023495 14 C 0.000295 0.000110 0.434483 -0.040521 -0.104985 0.003000 15 H 0.000003 -0.000004 -0.051750 0.002176 0.000644 -0.000013 16 H -0.000005 0.000000 -0.046118 -0.002103 0.003032 -0.000057 13 14 15 16 1 C -0.003479 -0.034397 -0.003309 0.000466 2 H 0.000251 0.000150 0.000244 -0.000007 3 C 0.000296 0.105805 -0.011008 -0.006512 4 H -0.000005 -0.006522 -0.000199 -0.000017 5 H 0.000003 -0.011011 0.000474 -0.000199 6 C -0.010407 -0.016427 0.000301 0.000117 7 H 0.000468 0.000295 0.000003 -0.000005 8 H -0.000216 0.000110 -0.000004 0.000000 9 C -0.051927 0.434483 -0.051750 -0.046118 10 H 0.002189 -0.040521 0.002176 -0.002103 11 C 0.397621 -0.104985 0.000644 0.003032 12 H -0.023495 0.003000 -0.000013 -0.000057 13 H 0.468243 0.000541 0.001805 -0.000013 14 C 0.000541 5.295676 0.396571 0.389621 15 H 0.001805 0.396571 0.469908 -0.023618 16 H -0.000013 0.389621 -0.023618 0.471405 Mulliken charges: 1 1 C -0.251255 2 H 0.211322 3 C -0.412370 4 H 0.214022 5 H 0.217751 6 C -0.411576 7 H 0.218114 8 H 0.213980 9 C -0.251247 10 H 0.211347 11 C -0.411588 12 H 0.213976 13 H 0.218126 14 C -0.412387 15 H 0.217776 16 H 0.214007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039933 3 C 0.019404 6 C 0.020519 9 C -0.039900 11 C 0.020515 14 C 0.019396 Electronic spatial extent (au): = 598.9994 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0010 Z= 0.0001 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9068 YY= -35.6216 ZZ= -36.5712 XY= 0.0032 XZ= 1.8911 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2070 YY= 3.0783 ZZ= 2.1287 XY= 0.0032 XZ= 1.8911 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= -0.1826 ZZZ= 0.0004 XYY= 0.0004 XXY= 0.1958 XXZ= 0.0022 XZZ= -0.0013 YZZ= -0.0138 YYZ= -0.0035 XYZ= -0.0440 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -448.4338 YYYY= -307.7640 ZZZZ= -87.1695 XXXY= 0.0224 XXXZ= 13.6527 YYYX= 0.0058 YYYZ= -0.0057 ZZZX= 2.5869 ZZZY= -0.0028 XXYY= -117.2705 XXZZ= -79.6707 YYZZ= -68.7588 XXYZ= -0.0039 YYXZ= 4.1497 ZZXY= 0.0029 N-N= 2.270680701286D+02 E-N=-9.923965707603D+02 KE= 2.311008057649D+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 -0.000022111 -0.000016720 -0.000037951 2 1 0.000006454 -0.000003226 -0.000004217 3 6 0.015247889 0.000000662 -0.003517266 4 1 -0.000010672 0.000017348 0.000006540 5 1 -0.000004438 0.000030632 -0.000020165 6 6 0.009433542 -0.000001790 -0.002193545 7 1 0.000016592 -0.000015193 0.000001690 8 1 -0.000009158 -0.000008996 0.000003087 9 6 0.000055774 -0.000030402 -0.000032889 10 1 -0.000009857 0.000001654 -0.000000541 11 6 -0.009474726 0.000022894 0.002187107 12 1 0.000007383 0.000001383 0.000013660 13 1 0.000021278 0.000023567 0.000016121 14 6 -0.015276081 0.000016292 0.003584328 15 1 0.000007193 -0.000028012 -0.000014087 16 1 0.000010938 -0.000010092 0.000008129 ------------------------------------------------------------------- Cartesian Forces: Max 0.015276081 RMS 0.003762330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015223899 RMS 0.001953636 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071861 RMS(Int)= 0.00014022 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444952 -0.001595 -0.308900 2 1 0 -1.804153 -0.000007 -1.323178 3 6 0 -1.078149 1.209644 0.252682 4 1 0 -1.365914 2.129991 -0.220391 5 1 0 -0.909631 1.275416 1.310302 6 6 0 -1.091330 -1.207029 0.253205 7 1 0 -0.904109 -1.273876 1.307169 8 1 0 -1.369343 -2.129074 -0.222069 9 6 0 1.444883 -0.002544 0.308832 10 1 0 1.804216 -0.001266 1.323070 11 6 0 1.090472 -1.207817 -0.253207 12 1 0 1.367976 -2.130029 0.222052 13 1 0 0.902706 -1.274874 -1.307092 14 6 0 1.079109 1.209087 -0.252665 15 1 0 0.910586 1.275633 -1.310192 16 1 0 1.367473 2.129161 0.220645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076006 0.000000 3 C 1.384565 2.115106 0.000000 4 H 2.134886 2.438254 1.074078 0.000000 5 H 2.130526 3.059753 1.072978 1.811494 0.000000 6 C 1.376256 2.109503 2.416709 3.381625 2.704256 7 H 2.126709 3.058030 2.703721 3.759390 2.549300 8 H 2.130592 2.436068 3.384851 4.259066 3.761654 9 C 2.955120 3.635890 2.799686 3.567683 2.860045 10 H 3.635989 4.474702 3.304552 4.119982 2.999174 11 C 2.808281 3.313985 3.286785 4.144378 3.551255 12 H 3.567170 4.121545 4.139793 5.081110 4.238966 13 H 2.851162 2.992095 3.539706 4.233281 4.079129 14 C 2.799964 3.304710 2.215658 2.612900 2.530287 15 H 2.860498 2.999538 2.530216 2.664591 3.190638 16 H 3.567950 4.120189 2.612969 2.768740 2.664852 6 7 8 9 10 6 C 0.000000 7 H 1.072549 0.000000 8 H 1.073938 1.812836 0.000000 9 C 2.808247 2.851442 3.567051 0.000000 10 H 3.314010 2.992459 4.121468 1.076012 0.000000 11 C 2.239801 2.533276 2.626856 1.376291 2.109466 12 H 2.626992 2.659483 2.773114 2.130643 2.436017 13 H 2.532846 3.177883 2.658785 2.126968 3.058195 14 C 3.286993 3.539964 4.139948 1.384601 2.115107 15 H 3.551828 4.079667 4.239588 2.130832 3.059920 16 H 4.144506 4.233353 5.081212 2.134932 2.438197 11 12 13 14 15 11 C 0.000000 12 H 1.073944 0.000000 13 H 1.072579 1.812745 0.000000 14 C 2.416930 3.385040 2.704255 0.000000 15 H 2.705013 3.762380 2.550521 1.072935 0.000000 16 H 3.381817 4.259190 3.759979 1.074110 1.811275 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444952 -0.001584 -0.308900 2 1 0 -1.804153 0.000004 -1.323178 3 6 0 -1.078148 1.209655 0.252682 4 1 0 -1.365912 2.130002 -0.220391 5 1 0 -0.909630 1.275426 1.310302 6 6 0 -1.091331 -1.207018 0.253205 7 1 0 -0.904110 -1.273866 1.307169 8 1 0 -1.369345 -2.129063 -0.222069 9 6 0 1.444883 -0.002536 0.308832 10 1 0 1.804216 -0.001258 1.323071 11 6 0 1.090470 -1.207808 -0.253207 12 1 0 1.367974 -2.130020 0.222052 13 1 0 0.902705 -1.274865 -1.307092 14 6 0 1.079110 1.209096 -0.252665 15 1 0 0.910587 1.275641 -1.310191 16 1 0 1.367475 2.129169 0.220645 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5569511 3.6098924 2.3082302 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1069644024 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000012 0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614008022 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148051 -0.000291644 -0.000032353 2 1 0.000008790 -0.000011083 -0.000005805 3 6 0.015443920 0.000127219 -0.003458912 4 1 -0.000052922 0.000018776 0.000025761 5 1 -0.000084039 0.000042342 -0.000002675 6 6 0.009241966 0.000137948 -0.002236538 7 1 0.000030674 -0.000011511 -0.000004163 8 1 0.000006065 -0.000009215 -0.000008534 9 6 0.000181579 -0.000305440 -0.000038484 10 1 -0.000012183 -0.000006196 0.000001034 11 6 -0.009283091 0.000162465 0.002230073 12 1 -0.000007840 0.000001176 0.000025286 13 1 0.000007189 0.000027251 0.000021982 14 6 -0.015472037 0.000142958 0.003525989 15 1 0.000086832 -0.000016356 -0.000031579 16 1 0.000053148 -0.000008691 -0.000011082 ------------------------------------------------------------------- Cartesian Forces: Max 0.015472037 RMS 0.003775486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015162330 RMS 0.001939907 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071980 RMS(Int)= 0.00014015 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444947 -0.001655 -0.308900 2 1 0 -1.804150 -0.000160 -1.323178 3 6 0 -1.079234 1.209723 0.253048 4 1 0 -1.367599 2.129985 -0.219825 5 1 0 -0.910717 1.275456 1.310670 6 6 0 -1.090244 -1.206958 0.252842 7 1 0 -0.903019 -1.273838 1.306803 8 1 0 -1.367652 -2.129083 -0.222630 9 6 0 1.444878 -0.002604 0.308832 10 1 0 1.804212 -0.001418 1.323070 11 6 0 1.089386 -1.207745 -0.252844 12 1 0 1.366285 -2.130037 0.222613 13 1 0 0.901616 -1.274835 -1.306726 14 6 0 1.080194 1.209165 -0.253031 15 1 0 0.911672 1.275672 -1.310560 16 1 0 1.369158 2.129154 0.220079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076006 0.000000 3 C 1.384547 2.115138 0.000000 4 H 2.134902 2.438335 1.074078 0.000000 5 H 2.130592 3.059832 1.072978 1.811457 0.000000 6 C 1.376271 2.109470 2.416706 3.381645 2.704368 7 H 2.126648 3.057956 2.703614 3.759313 2.549308 8 H 2.130578 2.435990 3.384831 4.259068 3.761739 9 C 2.955112 3.635883 2.800713 3.568955 2.861109 10 H 3.635982 4.474697 3.305462 4.121140 3.000234 11 C 2.807247 3.313069 3.286790 4.144671 3.551235 12 H 3.565885 4.120376 4.139503 5.081107 4.238630 13 H 2.850088 2.991026 3.539731 4.233614 4.079129 14 C 2.800991 3.305620 2.217938 2.615474 2.532446 15 H 2.861563 3.000599 2.532376 2.667327 3.192483 16 H 3.569223 4.121347 2.615543 2.771887 2.667587 6 7 8 9 10 6 C 0.000000 7 H 1.072549 0.000000 8 H 1.073938 1.812869 0.000000 9 C 2.807213 2.850369 3.565766 0.000000 10 H 3.313094 2.991391 4.120300 1.076012 0.000000 11 C 2.237521 2.531115 2.624273 1.376307 2.109433 12 H 2.624408 2.656743 2.769955 2.130629 2.435940 13 H 2.530684 3.176042 2.656046 2.126907 3.058120 14 C 3.286998 3.539989 4.139659 1.384583 2.115139 15 H 3.551808 4.079669 4.239252 2.130899 3.060000 16 H 4.144800 4.233688 5.081210 2.134947 2.438278 11 12 13 14 15 11 C 0.000000 12 H 1.073944 0.000000 13 H 1.072579 1.812778 0.000000 14 C 2.416928 3.385019 2.704149 0.000000 15 H 2.705125 3.762465 2.550530 1.072935 0.000000 16 H 3.381837 4.259192 3.759903 1.074110 1.811237 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444947 -0.001662 -0.308900 2 1 0 -1.804150 -0.000166 -1.323178 3 6 0 -1.079232 1.209716 0.253048 4 1 0 -1.367595 2.129978 -0.219825 5 1 0 -0.910714 1.275448 1.310670 6 6 0 -1.090246 -1.206965 0.252842 7 1 0 -0.903022 -1.273846 1.306803 8 1 0 -1.367657 -2.129090 -0.222630 9 6 0 1.444878 -0.002617 0.308832 10 1 0 1.804212 -0.001432 1.323070 11 6 0 1.089383 -1.207757 -0.252844 12 1 0 1.366280 -2.130050 0.222613 13 1 0 0.901613 -1.274847 -1.306726 14 6 0 1.080197 1.209153 -0.253031 15 1 0 0.911675 1.275660 -1.310560 16 1 0 1.369163 2.129141 0.220079 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5569306 3.6099162 2.3082358 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1068687085 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.613982365 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149204 0.000252717 -0.000030894 2 1 0.000009491 0.000004468 -0.000005939 3 6 0.015057803 -0.000136536 -0.003559467 4 1 0.000005084 0.000017322 -0.000005675 5 1 0.000009687 0.000026225 -0.000025786 6 6 0.009612512 -0.000124671 -0.002133101 7 1 -0.000062392 -0.000026416 0.000018877 8 1 -0.000047807 -0.000010328 0.000020986 9 6 0.000183048 0.000238966 -0.000039957 10 1 -0.000012897 0.000009340 0.000001179 11 6 -0.009653768 -0.000099861 0.002126733 12 1 0.000046000 0.000000027 -0.000004241 13 1 0.000100323 0.000012295 -0.000001112 14 6 -0.015086088 -0.000121024 0.003626521 15 1 -0.000006981 -0.000032413 -0.000008465 16 1 -0.000004810 -0.000010110 0.000020341 ------------------------------------------------------------------- Cartesian Forces: Max 0.015086088 RMS 0.003750222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015070434 RMS 0.001935915 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04867 0.00786 0.01498 0.01770 0.02385 Eigenvalues --- 0.02418 0.03577 0.04699 0.06010 0.06104 Eigenvalues --- 0.06110 0.06357 0.06686 0.07097 0.07336 Eigenvalues --- 0.07941 0.07971 0.08024 0.08229 0.08290 Eigenvalues --- 0.08919 0.09357 0.11125 0.13840 0.15235 Eigenvalues --- 0.15522 0.16902 0.22051 0.36481 0.36481 Eigenvalues --- 0.36716 0.36720 0.36736 0.36737 0.36857 Eigenvalues --- 0.36862 0.36906 0.36910 0.44616 0.47843 Eigenvalues --- 0.49141 0.49453 Eigenvectors required to have negative eigenvalues: R6 R9 A25 A6 A19 1 0.62418 -0.61228 -0.11404 -0.11398 0.11175 A12 R12 R2 D1 D39 1 0.11170 -0.09015 -0.09014 -0.08796 -0.08793 RFO step: Lambda0=3.006255289D-04 Lambda=-8.67764776D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.601 Iteration 1 RMS(Cart)= 0.03128967 RMS(Int)= 0.00361868 Iteration 2 RMS(Cart)= 0.00500907 RMS(Int)= 0.00017594 Iteration 3 RMS(Cart)= 0.00000517 RMS(Int)= 0.00017592 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 0.00000 0.00000 0.00015 0.00015 2.03351 R2 2.61643 0.00007 0.00000 -0.00310 -0.00309 2.61334 R3 2.60076 0.00000 0.00000 0.00740 0.00739 2.60815 R4 2.02971 0.00001 0.00000 0.00054 0.00054 2.03026 R5 2.02764 -0.00002 0.00000 -0.00002 -0.00002 2.02761 R6 4.19164 -0.01522 0.00000 -0.17614 -0.17613 4.01551 R7 2.02682 0.00001 0.00000 0.00020 0.00020 2.02703 R8 2.02945 0.00001 0.00000 0.00057 0.00057 2.03002 R9 4.23296 -0.01010 0.00000 -0.23506 -0.23507 3.99789 R10 2.03337 0.00000 0.00000 0.00014 0.00014 2.03351 R11 2.60083 -0.00005 0.00000 0.00733 0.00732 2.60815 R12 2.61650 0.00001 0.00000 -0.00317 -0.00316 2.61334 R13 2.02946 0.00001 0.00000 0.00057 0.00057 2.03003 R14 2.02688 -0.00002 0.00000 0.00016 0.00016 2.02704 R15 2.02755 0.00001 0.00000 0.00003 0.00003 2.02758 R16 2.02977 0.00000 0.00000 0.00052 0.00052 2.03029 A1 2.05954 -0.00005 0.00000 0.00260 0.00255 2.06208 A2 2.06239 0.00004 0.00000 0.00300 0.00294 2.06533 A3 2.13235 0.00001 0.00000 -0.01362 -0.01410 2.11825 A4 2.09440 -0.00003 0.00000 -0.00572 -0.00582 2.08858 A5 2.08873 -0.00006 0.00000 -0.00308 -0.00336 2.08538 A6 1.73633 0.00050 0.00000 0.01188 0.01208 1.74840 A7 2.00828 0.00002 0.00000 -0.00437 -0.00450 2.00379 A8 1.73238 -0.00031 0.00000 0.00787 0.00779 1.74018 A9 1.64282 -0.00005 0.00000 0.00939 0.00937 1.65219 A10 2.09525 0.00009 0.00000 -0.00669 -0.00742 2.08783 A11 2.09984 0.00002 0.00000 -0.00731 -0.00763 2.09221 A12 1.73016 -0.00053 0.00000 0.02294 0.02311 1.75327 A13 2.01151 -0.00004 0.00000 -0.00679 -0.00717 2.00434 A14 1.62289 0.00005 0.00000 0.02030 0.02035 1.64324 A15 1.72292 0.00034 0.00000 0.00675 0.00673 1.72965 A16 2.06228 0.00006 0.00000 0.00306 0.00300 2.06528 A17 2.05948 -0.00004 0.00000 0.00262 0.00256 2.06204 A18 2.13259 -0.00002 0.00000 -0.01372 -0.01419 2.11839 A19 1.73011 -0.00050 0.00000 0.02297 0.02314 1.75325 A20 1.72306 0.00033 0.00000 0.00673 0.00670 1.72977 A21 1.62242 0.00006 0.00000 0.02048 0.02053 1.64295 A22 2.09987 0.00002 0.00000 -0.00732 -0.00765 2.09222 A23 2.09559 0.00006 0.00000 -0.00685 -0.00759 2.08800 A24 2.01130 -0.00002 0.00000 -0.00668 -0.00706 2.00424 A25 1.73605 0.00055 0.00000 0.01202 0.01222 1.74827 A26 1.64277 -0.00005 0.00000 0.00941 0.00939 1.65216 A27 1.73244 -0.00033 0.00000 0.00784 0.00777 1.74021 A28 2.08924 -0.00010 0.00000 -0.00331 -0.00360 2.08565 A29 2.09438 -0.00004 0.00000 -0.00572 -0.00583 2.08855 A30 2.00792 0.00005 0.00000 -0.00418 -0.00431 2.00361 D1 0.25133 0.00014 0.00000 0.01853 0.01849 0.26983 D2 2.92398 -0.00002 0.00000 -0.01423 -0.01424 2.90975 D3 -1.60826 0.00020 0.00000 0.00327 0.00328 -1.60498 D4 3.13208 0.00015 0.00000 -0.01645 -0.01640 3.11568 D5 -0.47845 -0.00002 0.00000 -0.04921 -0.04913 -0.52759 D6 1.27248 0.00020 0.00000 -0.03170 -0.03161 1.24087 D7 -2.94432 -0.00004 0.00000 0.02744 0.02734 -2.91698 D8 -0.23246 0.00014 0.00000 -0.02957 -0.02948 -0.26194 D9 1.61355 0.00021 0.00000 -0.00889 -0.00889 1.60466 D10 0.45852 -0.00002 0.00000 0.06253 0.06236 0.52088 D11 -3.11280 0.00015 0.00000 0.00552 0.00554 -3.10726 D12 -1.26679 0.00022 0.00000 0.02621 0.02613 -1.24066 D13 -0.95951 0.00004 0.00000 -0.00494 -0.00478 -0.96430 D14 1.15311 0.00003 0.00000 -0.00390 -0.00380 1.14932 D15 -3.10168 0.00002 0.00000 -0.00488 -0.00482 -3.10650 D16 -3.10176 0.00002 0.00000 -0.00485 -0.00479 -3.10656 D17 -0.98914 0.00000 0.00000 -0.00382 -0.00381 -0.99294 D18 1.03926 -0.00001 0.00000 -0.00480 -0.00483 1.03443 D19 1.15265 0.00006 0.00000 -0.00368 -0.00358 1.14907 D20 -3.01791 0.00004 0.00000 -0.00264 -0.00259 -3.02050 D21 -0.98951 0.00003 0.00000 -0.00363 -0.00362 -0.99313 D22 0.96001 0.00005 0.00000 0.00204 0.00201 0.96202 D23 3.10344 0.00002 0.00000 0.00287 0.00288 3.10631 D24 -1.15347 0.00006 0.00000 0.00096 0.00083 -1.15264 D25 -1.15324 0.00003 0.00000 0.00082 0.00070 -1.15254 D26 0.99019 0.00001 0.00000 0.00165 0.00157 0.99176 D27 3.01647 0.00004 0.00000 -0.00027 -0.00048 3.01599 D28 3.10338 0.00002 0.00000 0.00287 0.00288 3.10627 D29 -1.03637 -0.00001 0.00000 0.00370 0.00375 -1.03262 D30 0.98990 0.00003 0.00000 0.00179 0.00171 0.99161 D31 1.61374 0.00021 0.00000 -0.00891 -0.00891 1.60482 D32 -0.23242 0.00014 0.00000 -0.02958 -0.02949 -0.26191 D33 -2.94463 -0.00001 0.00000 0.02762 0.02751 -2.91712 D34 -1.26687 0.00022 0.00000 0.02627 0.02619 -1.24068 D35 -3.11303 0.00015 0.00000 0.00559 0.00562 -3.10741 D36 0.45795 0.00000 0.00000 0.06279 0.06262 0.52056 D37 -1.60856 0.00022 0.00000 0.00335 0.00336 -1.60520 D38 2.92377 -0.00003 0.00000 -0.01421 -0.01422 2.90956 D39 0.25091 0.00016 0.00000 0.01867 0.01864 0.26955 D40 1.27244 0.00021 0.00000 -0.03170 -0.03161 1.24083 D41 -0.47841 -0.00003 0.00000 -0.04927 -0.04919 -0.52760 D42 3.13191 0.00016 0.00000 -0.01639 -0.01634 3.11558 Item Value Threshold Converged? Maximum Force 0.015224 0.000450 NO RMS Force 0.001954 0.000300 NO Maximum Displacement 0.115149 0.001800 NO RMS Displacement 0.035124 0.001200 NO Predicted change in Energy=-3.984556D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416787 -0.000209 -0.314039 2 1 0 -1.780815 0.002031 -1.326679 3 6 0 -1.033591 1.205626 0.244159 4 1 0 -1.329871 2.126242 -0.223759 5 1 0 -0.873194 1.270084 1.303110 6 6 0 -1.030514 -1.203584 0.240545 7 1 0 -0.863332 -1.270716 1.297963 8 1 0 -1.315397 -2.125927 -0.230748 9 6 0 1.416731 -0.001179 0.314002 10 1 0 1.780889 0.000760 1.326596 11 6 0 1.029650 -1.204305 -0.240550 12 1 0 1.314006 -2.126839 0.230693 13 1 0 0.862116 -1.271462 -1.297919 14 6 0 1.034471 1.204999 -0.244097 15 1 0 0.874094 1.269958 -1.303002 16 1 0 1.331386 2.125343 0.223991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076086 0.000000 3 C 1.382919 2.115305 0.000000 4 H 2.130141 2.435581 1.074366 0.000000 5 H 2.127043 3.057372 1.072967 1.809113 0.000000 6 C 1.380174 2.114864 2.409215 3.375342 2.696819 7 H 2.125806 3.057843 2.696620 3.751349 2.540825 8 H 2.129764 2.438419 3.377010 4.252200 3.752487 9 C 2.902286 3.593904 2.732276 3.515526 2.799679 10 H 3.593998 4.441351 3.247256 4.074076 2.942090 11 C 2.727691 3.245556 3.209310 4.081686 3.482284 12 H 3.503786 4.066376 4.076361 5.028450 4.180073 13 H 2.788818 2.933888 3.479609 4.183661 4.029406 14 C 2.732414 3.247299 2.124918 2.537560 2.457086 15 H 2.799912 2.942233 2.457053 2.599124 3.137648 16 H 3.515666 4.074166 2.537598 2.698660 2.599257 6 7 8 9 10 6 C 0.000000 7 H 1.072655 0.000000 8 H 1.074240 1.809062 0.000000 9 C 2.727670 2.789013 3.503688 0.000000 10 H 3.245603 2.934174 4.066338 1.076086 0.000000 11 C 2.115592 2.440249 2.519668 1.380171 2.114826 12 H 2.519776 2.571539 2.669585 2.129772 2.438373 13 H 2.439985 3.117014 2.571095 2.125914 3.057904 14 C 3.209411 3.479766 4.076411 1.382918 2.115279 15 H 3.482597 4.029726 4.180387 2.127192 3.057438 16 H 4.081740 4.183709 5.028474 2.130136 2.435496 11 12 13 14 15 11 C 0.000000 12 H 1.074243 0.000000 13 H 1.072664 1.809013 0.000000 14 C 2.409311 3.377086 2.696870 0.000000 15 H 2.697217 3.752862 2.541454 1.072949 0.000000 16 H 3.375411 4.252223 3.751628 1.074383 1.809008 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421071 -0.000486 -0.294017 2 1 0 -1.799357 0.001718 -1.301417 3 6 0 -1.030127 1.205384 0.258708 4 1 0 -1.333053 2.125973 -0.204989 5 1 0 -0.854803 1.269864 1.315289 6 6 0 -1.026915 -1.203826 0.255069 7 1 0 -0.844819 -1.270936 1.310022 8 1 0 -1.318351 -2.126195 -0.212149 9 6 0 1.421030 -0.001231 0.293964 10 1 0 1.799445 0.000745 1.301317 11 6 0 1.026252 -1.204392 -0.255059 12 1 0 1.317303 -2.126901 0.212130 13 1 0 0.843815 -1.271572 -1.309958 14 6 0 1.030837 1.204912 -0.258692 15 1 0 0.855523 1.269850 -1.315229 16 1 0 1.334259 2.125283 0.205151 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5883441 3.8419146 2.4046371 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9259878569 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000003 -0.006290 -0.000039 Ang= 0.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.617815909 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 -0.003254667 0.001978736 -0.000561075 2 1 0.000139718 -0.000162938 0.000091459 3 6 0.007941625 0.000429046 -0.002061387 4 1 -0.000110157 0.000435382 0.000173992 5 1 -0.000595965 0.000301139 0.000254384 6 6 0.008690249 -0.002375190 -0.000992426 7 1 -0.001455387 -0.000252879 0.000580784 8 1 -0.000858466 -0.000352160 0.000314678 9 6 0.003285638 0.001971879 0.000539833 10 1 -0.000142678 -0.000161444 -0.000090835 11 6 -0.008717610 -0.002374235 0.000985077 12 1 0.000854207 -0.000347577 -0.000305886 13 1 0.001476734 -0.000235816 -0.000577978 14 6 -0.007959958 0.000452708 0.002086092 15 1 0.000596834 0.000270995 -0.000268499 16 1 0.000109885 0.000422355 -0.000168212 ------------------------------------------------------------------- Cartesian Forces: Max 0.008717610 RMS 0.002655716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006213632 RMS 0.001040964 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04950 0.00812 0.01448 0.01826 0.02395 Eigenvalues --- 0.02438 0.03573 0.04643 0.06029 0.06136 Eigenvalues --- 0.06227 0.06303 0.06832 0.07218 0.07259 Eigenvalues --- 0.07874 0.07970 0.08037 0.08296 0.08422 Eigenvalues --- 0.09039 0.09331 0.11264 0.14065 0.15051 Eigenvalues --- 0.15379 0.16913 0.22062 0.36481 0.36481 Eigenvalues --- 0.36716 0.36720 0.36736 0.36738 0.36857 Eigenvalues --- 0.36862 0.36907 0.36911 0.44475 0.47725 Eigenvalues --- 0.49138 0.49536 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A12 A25 1 0.63285 -0.60218 -0.11405 -0.11401 0.11023 A6 R11 R3 R2 R12 1 0.11018 -0.08886 -0.08884 0.08859 0.08859 RFO step: Lambda0=1.707670042D-06 Lambda=-2.98300809D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.987 Iteration 1 RMS(Cart)= 0.02775071 RMS(Int)= 0.00117744 Iteration 2 RMS(Cart)= 0.00143671 RMS(Int)= 0.00042125 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00042125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03351 -0.00013 0.00000 -0.00060 -0.00060 2.03290 R2 2.61334 0.00132 0.00000 0.00859 0.00861 2.62195 R3 2.60815 0.00334 0.00000 0.01509 0.01506 2.62321 R4 2.03026 0.00033 0.00000 0.00238 0.00238 2.03264 R5 2.02761 0.00018 0.00000 0.00124 0.00124 2.02886 R6 4.01551 -0.00621 0.00000 -0.20993 -0.20988 3.80564 R7 2.02703 0.00036 0.00000 0.00201 0.00201 2.02904 R8 2.03002 0.00039 0.00000 0.00267 0.00267 2.03269 R9 3.99789 -0.00451 0.00000 -0.18916 -0.18921 3.80868 R10 2.03351 -0.00013 0.00000 -0.00060 -0.00060 2.03291 R11 2.60815 0.00333 0.00000 0.01510 0.01507 2.62322 R12 2.61334 0.00131 0.00000 0.00860 0.00863 2.62196 R13 2.03003 0.00039 0.00000 0.00266 0.00266 2.03269 R14 2.02704 0.00035 0.00000 0.00200 0.00200 2.02904 R15 2.02758 0.00019 0.00000 0.00127 0.00127 2.02885 R16 2.03029 0.00032 0.00000 0.00235 0.00235 2.03264 A1 2.06208 0.00008 0.00000 0.00147 0.00133 2.06341 A2 2.06533 -0.00025 0.00000 -0.00279 -0.00290 2.06243 A3 2.11825 0.00009 0.00000 -0.01240 -0.01346 2.10478 A4 2.08858 0.00008 0.00000 -0.00595 -0.00638 2.08220 A5 2.08538 -0.00012 0.00000 -0.00852 -0.00953 2.07584 A6 1.74840 0.00042 0.00000 0.02758 0.02785 1.77625 A7 2.00379 -0.00020 0.00000 -0.01364 -0.01409 1.98969 A8 1.74018 -0.00007 0.00000 0.00825 0.00813 1.74830 A9 1.65219 0.00013 0.00000 0.02185 0.02188 1.67407 A10 2.08783 -0.00029 0.00000 -0.01239 -0.01384 2.07398 A11 2.09221 -0.00003 0.00000 -0.01005 -0.01083 2.08138 A12 1.75327 -0.00025 0.00000 0.02219 0.02239 1.77566 A13 2.00434 -0.00027 0.00000 -0.01459 -0.01582 1.98852 A14 1.64324 0.00097 0.00000 0.03606 0.03620 1.67943 A15 1.72965 0.00056 0.00000 0.02115 0.02114 1.75079 A16 2.06528 -0.00024 0.00000 -0.00273 -0.00284 2.06243 A17 2.06204 0.00009 0.00000 0.00151 0.00136 2.06340 A18 2.11839 0.00007 0.00000 -0.01253 -0.01360 2.10480 A19 1.75325 -0.00024 0.00000 0.02220 0.02241 1.77566 A20 1.72977 0.00055 0.00000 0.02107 0.02106 1.75083 A21 1.64295 0.00098 0.00000 0.03631 0.03645 1.67940 A22 2.09222 -0.00003 0.00000 -0.01006 -0.01084 2.08138 A23 2.08800 -0.00030 0.00000 -0.01256 -0.01402 2.07398 A24 2.00424 -0.00026 0.00000 -0.01449 -0.01573 1.98851 A25 1.74827 0.00044 0.00000 0.02772 0.02799 1.77627 A26 1.65216 0.00014 0.00000 0.02186 0.02190 1.67406 A27 1.74021 -0.00008 0.00000 0.00822 0.00809 1.74830 A28 2.08565 -0.00014 0.00000 -0.00877 -0.00979 2.07586 A29 2.08855 0.00008 0.00000 -0.00593 -0.00636 2.08219 A30 2.00361 -0.00019 0.00000 -0.01346 -0.01392 1.98969 D1 0.26983 0.00029 0.00000 0.03565 0.03556 0.30539 D2 2.90975 -0.00030 0.00000 -0.03044 -0.03027 2.87947 D3 -1.60498 0.00008 0.00000 0.00985 0.00984 -1.59514 D4 3.11568 -0.00006 0.00000 -0.01745 -0.01747 3.09821 D5 -0.52759 -0.00066 0.00000 -0.08354 -0.08331 -0.61089 D6 1.24087 -0.00028 0.00000 -0.04325 -0.04319 1.19768 D7 -2.91698 0.00075 0.00000 0.04393 0.04363 -2.87335 D8 -0.26194 -0.00067 0.00000 -0.04534 -0.04501 -0.30695 D9 1.60466 -0.00016 0.00000 -0.00886 -0.00879 1.59587 D10 0.52088 0.00105 0.00000 0.09644 0.09594 0.61682 D11 -3.10726 -0.00036 0.00000 0.00717 0.00730 -3.09996 D12 -1.24066 0.00014 0.00000 0.04364 0.04352 -1.19714 D13 -0.96430 0.00015 0.00000 0.00458 0.00475 -0.95955 D14 1.14932 0.00013 0.00000 0.00679 0.00703 1.15635 D15 -3.10650 -0.00004 0.00000 -0.00059 -0.00057 -3.10707 D16 -3.10656 -0.00004 0.00000 -0.00054 -0.00051 -3.10707 D17 -0.99294 -0.00006 0.00000 0.00167 0.00177 -0.99118 D18 1.03443 -0.00023 0.00000 -0.00571 -0.00583 1.02860 D19 1.14907 0.00015 0.00000 0.00702 0.00726 1.15633 D20 -3.02050 0.00013 0.00000 0.00922 0.00954 -3.01096 D21 -0.99313 -0.00004 0.00000 0.00184 0.00194 -0.99119 D22 0.96202 -0.00015 0.00000 -0.00333 -0.00352 0.95850 D23 3.10631 -0.00007 0.00000 -0.00033 -0.00046 3.10586 D24 -1.15264 -0.00004 0.00000 -0.00410 -0.00428 -1.15691 D25 -1.15254 -0.00005 0.00000 -0.00421 -0.00438 -1.15692 D26 0.99176 0.00002 0.00000 -0.00121 -0.00132 0.99043 D27 3.01599 0.00005 0.00000 -0.00497 -0.00514 3.01085 D28 3.10627 -0.00007 0.00000 -0.00031 -0.00043 3.10584 D29 -1.03262 0.00000 0.00000 0.00269 0.00263 -1.02999 D30 0.99161 0.00003 0.00000 -0.00107 -0.00119 0.99042 D31 1.60482 -0.00017 0.00000 -0.00896 -0.00888 1.59594 D32 -0.26191 -0.00067 0.00000 -0.04535 -0.04502 -0.30693 D33 -2.91712 0.00076 0.00000 0.04411 0.04380 -2.87332 D34 -1.24068 0.00014 0.00000 0.04371 0.04358 -1.19709 D35 -3.10741 -0.00036 0.00000 0.00732 0.00745 -3.09996 D36 0.52056 0.00106 0.00000 0.09677 0.09627 0.61683 D37 -1.60520 0.00009 0.00000 0.01001 0.01000 -1.59520 D38 2.90956 -0.00030 0.00000 -0.03032 -0.03015 2.87940 D39 0.26955 0.00030 0.00000 0.03586 0.03577 0.30532 D40 1.24083 -0.00027 0.00000 -0.04325 -0.04319 1.19764 D41 -0.52760 -0.00066 0.00000 -0.08358 -0.08334 -0.61094 D42 3.11558 -0.00006 0.00000 -0.01740 -0.01741 3.09816 Item Value Threshold Converged? Maximum Force 0.006214 0.000450 NO RMS Force 0.001041 0.000300 NO Maximum Displacement 0.102142 0.001800 NO RMS Displacement 0.028822 0.001200 NO Predicted change in Energy=-1.695294D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399514 0.000888 -0.313946 2 1 0 -1.767855 0.000780 -1.324687 3 6 0 -0.979611 1.205664 0.231295 4 1 0 -1.283751 2.127555 -0.231943 5 1 0 -0.842585 1.275270 1.293862 6 6 0 -0.981278 -1.205269 0.231222 7 1 0 -0.850212 -1.275068 1.294624 8 1 0 -1.288638 -2.126159 -0.231942 9 6 0 1.399503 -0.000109 0.313962 10 1 0 1.767909 -0.000526 1.324681 11 6 0 0.980410 -1.205953 -0.231251 12 1 0 1.287152 -2.127080 0.231851 13 1 0 0.849261 -1.275612 -1.294654 14 6 0 0.980420 1.205000 -0.231189 15 1 0 0.843433 1.274796 -1.293747 16 1 0 1.285195 2.126644 0.232125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075766 0.000000 3 C 1.387476 2.119942 0.000000 4 H 2.131393 2.439594 1.075627 0.000000 5 H 2.125857 3.055691 1.073625 1.802526 0.000000 6 C 1.388144 2.119931 2.410934 3.378421 2.702132 7 H 2.125393 3.054610 2.702118 3.754491 2.550349 8 H 2.131513 2.438772 3.378037 4.253717 3.754566 9 C 2.868582 3.566136 2.668503 3.467682 2.759304 10 H 3.566184 4.418232 3.193627 4.032919 2.905733 11 C 2.669708 3.194490 3.141899 4.029727 3.435950 12 H 3.470492 4.035302 4.030558 4.992650 4.152063 13 H 2.765543 2.911937 3.439481 4.154592 4.008711 14 C 2.668486 3.193571 2.013856 2.444908 2.377828 15 H 2.759286 2.905666 2.377819 2.525774 3.088427 16 H 3.467664 4.032874 2.444903 2.610526 2.525781 6 7 8 9 10 6 C 0.000000 7 H 1.073720 0.000000 8 H 1.075653 1.801937 0.000000 9 C 2.669715 2.765581 3.470476 0.000000 10 H 3.194541 2.912030 4.035328 1.075768 0.000000 11 C 2.015466 2.384166 2.448543 1.388148 2.119937 12 H 2.448573 2.534508 2.617212 2.131518 2.438778 13 H 2.384140 3.097188 2.534444 2.125398 3.054615 14 C 3.141891 3.439484 4.030539 1.387482 2.119944 15 H 3.435961 4.008729 4.152066 2.125871 3.055695 16 H 4.029708 4.154577 4.992625 2.131394 2.439578 11 12 13 14 15 11 C 0.000000 12 H 1.075652 0.000000 13 H 1.073722 1.801933 0.000000 14 C 2.410953 3.378053 2.702146 0.000000 15 H 2.702180 3.754610 2.550415 1.073624 0.000000 16 H 3.378433 4.253724 3.754522 1.075628 1.802522 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407421 0.000273 -0.276307 2 1 0 -1.802743 -0.000015 -1.276803 3 6 0 -0.973530 1.205235 0.257450 4 1 0 -1.290359 2.126988 -0.197481 5 1 0 -0.808077 1.274929 1.315958 6 6 0 -0.974226 -1.205699 0.257470 7 1 0 -0.814652 -1.275412 1.316975 8 1 0 -1.293528 -2.126727 -0.197263 9 6 0 1.407432 0.000422 0.276290 10 1 0 1.802819 0.000185 1.276763 11 6 0 0.974351 -1.205607 -0.257460 12 1 0 1.293777 -2.126596 0.197266 13 1 0 0.814752 -1.275351 -1.316961 14 6 0 0.973390 1.205346 -0.257446 15 1 0 0.807920 1.275054 -1.315949 16 1 0 1.290112 2.127126 0.197507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5957413 4.0611685 2.4826967 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1523585854 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000005 -0.006148 -0.000162 Ang= 0.70 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619240138 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002658197 -0.000209976 -0.000887221 2 1 0.000077392 0.000077479 -0.000146596 3 6 0.000858693 0.000447189 0.000686031 4 1 -0.000767220 -0.000059014 0.000113361 5 1 -0.001063103 0.000269297 0.000509500 6 6 0.000968227 -0.000276724 0.000467872 7 1 -0.000522316 -0.000300771 0.000430659 8 1 -0.000612234 0.000052089 0.000006091 9 6 0.002657730 -0.000209758 0.000887417 10 1 -0.000079947 0.000076900 0.000145893 11 6 -0.000967851 -0.000270027 -0.000471064 12 1 0.000611457 0.000051663 -0.000004673 13 1 0.000523113 -0.000300662 -0.000429508 14 6 -0.000857202 0.000445186 -0.000683699 15 1 0.001062856 0.000267247 -0.000510141 16 1 0.000768603 -0.000060119 -0.000113922 ------------------------------------------------------------------- Cartesian Forces: Max 0.002658197 RMS 0.000751659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002380883 RMS 0.000490693 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04919 0.00834 0.01440 0.01961 0.02411 Eigenvalues --- 0.02487 0.03564 0.04543 0.06022 0.06167 Eigenvalues --- 0.06220 0.06380 0.07061 0.07078 0.07281 Eigenvalues --- 0.07756 0.08009 0.08020 0.08445 0.08496 Eigenvalues --- 0.09227 0.09507 0.11488 0.14442 0.14783 Eigenvalues --- 0.15141 0.16973 0.22074 0.36481 0.36482 Eigenvalues --- 0.36716 0.36720 0.36736 0.36739 0.36858 Eigenvalues --- 0.36864 0.36907 0.36913 0.44383 0.47655 Eigenvalues --- 0.49135 0.49522 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A12 A25 1 -0.64172 0.59519 0.11457 0.11454 -0.10796 A6 R11 R3 R2 R12 1 -0.10791 0.08944 0.08943 -0.08833 -0.08833 RFO step: Lambda0=3.346894111D-06 Lambda=-1.79887908D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00682362 RMS(Int)= 0.00002311 Iteration 2 RMS(Cart)= 0.00001723 RMS(Int)= 0.00001642 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03290 0.00011 0.00000 0.00030 0.00030 2.03320 R2 2.62195 0.00118 0.00000 0.00285 0.00284 2.62479 R3 2.62321 0.00103 0.00000 0.00130 0.00130 2.62452 R4 2.03264 0.00012 0.00000 0.00028 0.00028 2.03292 R5 2.02886 0.00039 0.00000 0.00106 0.00106 2.02991 R6 3.80564 0.00238 0.00000 0.01192 0.01192 3.81755 R7 2.02904 0.00038 0.00000 0.00101 0.00101 2.03005 R8 2.03269 0.00013 0.00000 0.00030 0.00030 2.03299 R9 3.80868 0.00151 0.00000 0.01930 0.01930 3.82798 R10 2.03291 0.00011 0.00000 0.00029 0.00029 2.03320 R11 2.62322 0.00103 0.00000 0.00130 0.00130 2.62452 R12 2.62196 0.00118 0.00000 0.00283 0.00283 2.62479 R13 2.03269 0.00013 0.00000 0.00030 0.00030 2.03299 R14 2.02904 0.00038 0.00000 0.00101 0.00101 2.03005 R15 2.02885 0.00039 0.00000 0.00106 0.00106 2.02991 R16 2.03264 0.00012 0.00000 0.00028 0.00028 2.03292 A1 2.06341 0.00011 0.00000 -0.00048 -0.00049 2.06292 A2 2.06243 0.00021 0.00000 0.00027 0.00027 2.06270 A3 2.10478 -0.00040 0.00000 -0.00201 -0.00203 2.10276 A4 2.08220 -0.00042 0.00000 -0.00482 -0.00485 2.07735 A5 2.07584 -0.00003 0.00000 -0.00133 -0.00139 2.07445 A6 1.77625 0.00005 0.00000 0.00342 0.00342 1.77967 A7 1.98969 -0.00013 0.00000 -0.00325 -0.00332 1.98638 A8 1.74830 0.00048 0.00000 0.00516 0.00517 1.75348 A9 1.67407 0.00059 0.00000 0.00899 0.00899 1.68306 A10 2.07398 0.00007 0.00000 0.00106 0.00105 2.07503 A11 2.08138 -0.00040 0.00000 -0.00415 -0.00416 2.07722 A12 1.77566 0.00026 0.00000 0.00191 0.00191 1.77757 A13 1.98852 -0.00007 0.00000 -0.00184 -0.00186 1.98666 A14 1.67943 0.00022 0.00000 0.00332 0.00331 1.68275 A15 1.75079 0.00027 0.00000 0.00391 0.00391 1.75471 A16 2.06243 0.00021 0.00000 0.00027 0.00027 2.06270 A17 2.06340 0.00012 0.00000 -0.00048 -0.00048 2.06292 A18 2.10480 -0.00041 0.00000 -0.00202 -0.00204 2.10276 A19 1.77566 0.00026 0.00000 0.00191 0.00192 1.77758 A20 1.75083 0.00027 0.00000 0.00389 0.00389 1.75472 A21 1.67940 0.00023 0.00000 0.00334 0.00333 1.68274 A22 2.08138 -0.00040 0.00000 -0.00416 -0.00417 2.07721 A23 2.07398 0.00007 0.00000 0.00106 0.00105 2.07503 A24 1.98851 -0.00007 0.00000 -0.00183 -0.00185 1.98666 A25 1.77627 0.00005 0.00000 0.00341 0.00342 1.77968 A26 1.67406 0.00059 0.00000 0.00900 0.00900 1.68305 A27 1.74830 0.00048 0.00000 0.00518 0.00519 1.75349 A28 2.07586 -0.00003 0.00000 -0.00135 -0.00141 2.07445 A29 2.08219 -0.00042 0.00000 -0.00482 -0.00485 2.07734 A30 1.98969 -0.00013 0.00000 -0.00324 -0.00331 1.98638 D1 0.30539 0.00053 0.00000 0.00947 0.00945 0.31484 D2 2.87947 -0.00064 0.00000 -0.00950 -0.00949 2.86998 D3 -1.59514 0.00008 0.00000 0.00289 0.00289 -1.59225 D4 3.09821 0.00031 0.00000 0.00242 0.00240 3.10061 D5 -0.61089 -0.00086 0.00000 -0.01656 -0.01654 -0.62743 D6 1.19768 -0.00014 0.00000 -0.00416 -0.00416 1.19353 D7 -2.87335 0.00031 0.00000 0.00281 0.00281 -2.87054 D8 -0.30695 -0.00047 0.00000 -0.00702 -0.00702 -0.31397 D9 1.59587 -0.00014 0.00000 -0.00270 -0.00271 1.59316 D10 0.61682 0.00055 0.00000 0.01001 0.01000 0.62683 D11 -3.09996 -0.00024 0.00000 0.00017 0.00018 -3.09978 D12 -1.19714 0.00009 0.00000 0.00449 0.00449 -1.19265 D13 -0.95955 -0.00033 0.00000 0.00050 0.00049 -0.95906 D14 1.15635 -0.00017 0.00000 0.00269 0.00268 1.15903 D15 -3.10707 -0.00006 0.00000 0.00261 0.00262 -3.10445 D16 -3.10707 -0.00006 0.00000 0.00262 0.00262 -3.10445 D17 -0.99118 0.00009 0.00000 0.00480 0.00481 -0.98637 D18 1.02860 0.00020 0.00000 0.00473 0.00474 1.03334 D19 1.15633 -0.00017 0.00000 0.00270 0.00270 1.15903 D20 -3.01096 -0.00001 0.00000 0.00489 0.00489 -3.00607 D21 -0.99119 0.00009 0.00000 0.00482 0.00482 -0.98636 D22 0.95850 0.00032 0.00000 0.00066 0.00066 0.95917 D23 3.10586 0.00007 0.00000 -0.00173 -0.00173 3.10412 D24 -1.15691 0.00010 0.00000 -0.00197 -0.00197 -1.15889 D25 -1.15692 0.00011 0.00000 -0.00196 -0.00197 -1.15889 D26 0.99043 -0.00014 0.00000 -0.00436 -0.00436 0.98607 D27 3.01085 -0.00011 0.00000 -0.00460 -0.00460 3.00625 D28 3.10584 0.00007 0.00000 -0.00172 -0.00172 3.10412 D29 -1.02999 -0.00018 0.00000 -0.00411 -0.00411 -1.03411 D30 0.99042 -0.00014 0.00000 -0.00435 -0.00435 0.98607 D31 1.59594 -0.00014 0.00000 -0.00275 -0.00275 1.59319 D32 -0.30693 -0.00047 0.00000 -0.00704 -0.00703 -0.31396 D33 -2.87332 0.00031 0.00000 0.00280 0.00280 -2.87052 D34 -1.19709 0.00009 0.00000 0.00446 0.00446 -1.19264 D35 -3.09996 -0.00024 0.00000 0.00017 0.00018 -3.09978 D36 0.61683 0.00055 0.00000 0.01001 0.01000 0.62684 D37 -1.59520 0.00008 0.00000 0.00293 0.00293 -1.59227 D38 2.87940 -0.00064 0.00000 -0.00946 -0.00945 2.86996 D39 0.30532 0.00053 0.00000 0.00952 0.00950 0.31482 D40 1.19764 -0.00014 0.00000 -0.00414 -0.00413 1.19351 D41 -0.61094 -0.00086 0.00000 -0.01653 -0.01651 -0.62745 D42 3.09816 0.00031 0.00000 0.00245 0.00244 3.10060 Item Value Threshold Converged? Maximum Force 0.002381 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.023933 0.001800 NO RMS Displacement 0.006826 0.001200 NO Predicted change in Energy=-8.830900D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407381 0.000646 -0.312052 2 1 0 -1.774721 0.000698 -1.323325 3 6 0 -0.982685 1.206017 0.231992 4 1 0 -1.292572 2.125929 -0.231714 5 1 0 -0.855238 1.278211 1.296142 6 6 0 -0.986159 -1.205426 0.232764 7 1 0 -0.858192 -1.277688 1.296920 8 1 0 -1.298112 -2.124715 -0.230876 9 6 0 1.407363 -0.000353 0.312078 10 1 0 1.774732 -0.000616 1.323341 11 6 0 0.985292 -1.206099 -0.232802 12 1 0 1.296621 -2.125628 0.230783 13 1 0 0.857266 -1.278212 -1.296960 14 6 0 0.983497 1.205346 -0.231883 15 1 0 0.856097 1.277700 -1.296028 16 1 0 1.294032 2.125010 0.231883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075924 0.000000 3 C 1.388982 2.121114 0.000000 4 H 2.129898 2.437353 1.075775 0.000000 5 H 2.126811 3.055994 1.074183 1.801174 0.000000 6 C 1.388834 2.120844 2.411445 3.377507 2.704878 7 H 2.127095 3.056138 2.705246 3.756330 2.555901 8 H 2.129715 2.436797 3.377501 4.250648 3.756039 9 C 2.883111 3.577738 2.678446 3.479430 2.778934 10 H 3.577758 4.427579 3.201617 4.043357 2.924531 11 C 2.680933 3.203635 3.147581 4.036220 3.449205 12 H 3.482433 4.045943 4.036718 4.999356 4.165526 13 H 2.781034 2.926374 3.448841 4.164700 4.023947 14 C 2.678438 3.201592 2.020161 2.455191 2.391885 15 H 2.778923 2.924497 2.391883 2.543430 3.106125 16 H 3.479428 4.043343 2.455196 2.627821 2.543438 6 7 8 9 10 6 C 0.000000 7 H 1.074255 0.000000 8 H 1.075811 1.801428 0.000000 9 C 2.680940 2.781050 3.482429 0.000000 10 H 3.203660 2.926414 4.045956 1.075924 0.000000 11 C 2.025678 2.396582 2.461259 1.388834 2.120845 12 H 2.461272 2.549288 2.635483 2.129710 2.436790 13 H 2.396575 3.109824 2.549267 2.127095 3.056136 14 C 3.147580 3.448842 4.036713 1.388981 2.121113 15 H 3.449206 4.023949 4.165524 2.126809 3.055989 16 H 4.036220 4.164699 4.999352 2.129893 2.437342 11 12 13 14 15 11 C 0.000000 12 H 1.075811 0.000000 13 H 1.074255 1.801429 0.000000 14 C 2.411446 3.377498 2.705251 0.000000 15 H 2.704884 3.756042 2.555912 1.074183 0.000000 16 H 3.377505 4.250638 3.756334 1.075775 1.801176 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414624 0.000109 -0.277337 2 1 0 -1.806741 0.000001 -1.279264 3 6 0 -0.977092 1.205646 0.256063 4 1 0 -1.298622 2.125435 -0.199896 5 1 0 -0.823520 1.277918 1.316753 6 6 0 -0.979695 -1.205798 0.256974 7 1 0 -0.825552 -1.277982 1.317659 8 1 0 -1.302641 -2.125211 -0.198828 9 6 0 1.414629 0.000120 0.277331 10 1 0 1.806774 0.000017 1.279246 11 6 0 0.979701 -1.205791 -0.256970 12 1 0 1.302669 -2.125196 0.198833 13 1 0 0.825549 -1.277982 -1.317654 14 6 0 0.977078 1.205653 -0.256061 15 1 0 0.823502 1.277929 -1.316749 16 1 0 1.298608 2.125440 0.199903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5937919 4.0245573 2.4687798 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6988145952 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000746 0.000025 Ang= 0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619318489 A.U. after 9 cycles NFock= 9 Conv=0.95D-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 0.000473241 -0.000726868 -0.000411922 2 1 0.000036251 0.000010299 0.000029350 3 6 0.000679808 0.000622400 0.000307794 4 1 -0.000192903 0.000124949 -0.000013031 5 1 -0.000006451 0.000009554 0.000076652 6 6 -0.000363643 0.000064434 0.000074501 7 1 0.000240503 0.000019077 -0.000057348 8 1 0.000016738 -0.000124421 -0.000052867 9 6 -0.000474131 -0.000726901 0.000413036 10 1 -0.000037043 0.000010078 -0.000028935 11 6 0.000365258 0.000064202 -0.000074900 12 1 -0.000017620 -0.000124942 0.000052698 13 1 -0.000240534 0.000019096 0.000057372 14 6 -0.000678189 0.000624008 -0.000308202 15 1 0.000006020 0.000009899 -0.000076639 16 1 0.000192694 0.000125138 0.000012439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726901 RMS 0.000299382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000751574 RMS 0.000160702 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05212 0.00821 0.01184 0.01960 0.02413 Eigenvalues --- 0.02482 0.03568 0.04534 0.06036 0.06135 Eigenvalues --- 0.06235 0.06425 0.07047 0.07103 0.07339 Eigenvalues --- 0.07726 0.08001 0.08009 0.08310 0.08502 Eigenvalues --- 0.09254 0.10612 0.11525 0.14745 0.14954 Eigenvalues --- 0.15106 0.16977 0.22076 0.36481 0.36484 Eigenvalues --- 0.36716 0.36721 0.36736 0.36737 0.36853 Eigenvalues --- 0.36860 0.36908 0.36918 0.44429 0.47637 Eigenvalues --- 0.49136 0.49466 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A6 A19 1 -0.62585 0.60166 -0.11053 -0.11051 0.10982 A12 D39 D1 R12 R2 1 0.10978 -0.09546 -0.09539 -0.09483 -0.09482 RFO step: Lambda0=2.633474390D-06 Lambda=-1.16106082D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00196712 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03320 -0.00004 0.00000 -0.00010 -0.00010 2.03310 R2 2.62479 0.00075 0.00000 0.00082 0.00082 2.62561 R3 2.62452 -0.00006 0.00000 0.00091 0.00091 2.62543 R4 2.03292 0.00017 0.00000 0.00047 0.00047 2.03339 R5 2.02991 0.00008 0.00000 0.00021 0.00021 2.03012 R6 3.81755 -0.00052 0.00000 -0.00064 -0.00064 3.81691 R7 2.03005 -0.00003 0.00000 -0.00001 -0.00001 2.03004 R8 2.03299 0.00012 0.00000 0.00037 0.00037 2.03336 R9 3.82798 -0.00035 0.00000 -0.01119 -0.01119 3.81679 R10 2.03320 -0.00004 0.00000 -0.00010 -0.00010 2.03310 R11 2.62452 -0.00006 0.00000 0.00092 0.00092 2.62543 R12 2.62479 0.00075 0.00000 0.00082 0.00082 2.62562 R13 2.03299 0.00012 0.00000 0.00037 0.00037 2.03336 R14 2.03005 -0.00003 0.00000 -0.00001 -0.00001 2.03004 R15 2.02991 0.00008 0.00000 0.00021 0.00021 2.03012 R16 2.03292 0.00017 0.00000 0.00047 0.00047 2.03339 A1 2.06292 -0.00008 0.00000 -0.00045 -0.00045 2.06247 A2 2.06270 -0.00003 0.00000 -0.00025 -0.00025 2.06245 A3 2.10276 0.00016 0.00000 0.00093 0.00093 2.10369 A4 2.07735 0.00005 0.00000 -0.00051 -0.00051 2.07684 A5 2.07445 -0.00005 0.00000 0.00037 0.00037 2.07482 A6 1.77967 -0.00016 0.00000 -0.00179 -0.00179 1.77789 A7 1.98638 -0.00003 0.00000 -0.00030 -0.00030 1.98608 A8 1.75348 0.00007 0.00000 0.00186 0.00186 1.75534 A9 1.68306 0.00014 0.00000 0.00085 0.00085 1.68391 A10 2.07503 0.00002 0.00000 0.00016 0.00016 2.07519 A11 2.07722 0.00007 0.00000 -0.00018 -0.00018 2.07704 A12 1.77757 -0.00006 0.00000 0.00026 0.00026 1.77783 A13 1.98666 0.00001 0.00000 -0.00034 -0.00034 1.98632 A14 1.68275 -0.00011 0.00000 0.00034 0.00034 1.68308 A15 1.75471 -0.00002 0.00000 0.00004 0.00004 1.75475 A16 2.06270 -0.00003 0.00000 -0.00025 -0.00025 2.06245 A17 2.06292 -0.00008 0.00000 -0.00045 -0.00045 2.06247 A18 2.10276 0.00016 0.00000 0.00093 0.00093 2.10369 A19 1.77758 -0.00006 0.00000 0.00025 0.00025 1.77783 A20 1.75472 -0.00002 0.00000 0.00003 0.00003 1.75475 A21 1.68274 -0.00011 0.00000 0.00034 0.00034 1.68308 A22 2.07721 0.00007 0.00000 -0.00018 -0.00018 2.07703 A23 2.07503 0.00002 0.00000 0.00016 0.00016 2.07519 A24 1.98666 0.00001 0.00000 -0.00034 -0.00034 1.98632 A25 1.77968 -0.00016 0.00000 -0.00180 -0.00179 1.77789 A26 1.68305 0.00015 0.00000 0.00085 0.00085 1.68391 A27 1.75349 0.00007 0.00000 0.00186 0.00186 1.75534 A28 2.07445 -0.00005 0.00000 0.00038 0.00038 2.07482 A29 2.07734 0.00005 0.00000 -0.00051 -0.00051 2.07683 A30 1.98638 -0.00003 0.00000 -0.00030 -0.00030 1.98608 D1 0.31484 0.00005 0.00000 0.00075 0.00075 0.31559 D2 2.86998 -0.00001 0.00000 -0.00016 -0.00016 2.86983 D3 -1.59225 0.00005 0.00000 -0.00012 -0.00012 -1.59236 D4 3.10061 0.00020 0.00000 0.00140 0.00140 3.10201 D5 -0.62743 0.00014 0.00000 0.00049 0.00049 -0.62694 D6 1.19353 0.00020 0.00000 0.00053 0.00053 1.19406 D7 -2.87054 -0.00010 0.00000 -0.00038 -0.00038 -2.87093 D8 -0.31397 0.00010 0.00000 -0.00115 -0.00115 -0.31512 D9 1.59316 0.00006 0.00000 -0.00101 -0.00100 1.59216 D10 0.62683 -0.00024 0.00000 -0.00099 -0.00099 0.62583 D11 -3.09978 -0.00004 0.00000 -0.00176 -0.00176 -3.10154 D12 -1.19265 -0.00008 0.00000 -0.00161 -0.00161 -1.19427 D13 -0.95906 0.00010 0.00000 0.00060 0.00060 -0.95846 D14 1.15903 0.00005 0.00000 0.00080 0.00080 1.15983 D15 -3.10445 0.00007 0.00000 0.00110 0.00110 -3.10335 D16 -3.10445 0.00007 0.00000 0.00110 0.00111 -3.10335 D17 -0.98637 0.00002 0.00000 0.00130 0.00130 -0.98506 D18 1.03334 0.00005 0.00000 0.00161 0.00161 1.03495 D19 1.15903 0.00005 0.00000 0.00080 0.00080 1.15983 D20 -3.00607 0.00000 0.00000 0.00100 0.00099 -3.00508 D21 -0.98636 0.00002 0.00000 0.00130 0.00130 -0.98506 D22 0.95917 -0.00007 0.00000 -0.00020 -0.00020 0.95896 D23 3.10412 -0.00002 0.00000 -0.00029 -0.00029 3.10383 D24 -1.15889 -0.00005 0.00000 -0.00055 -0.00055 -1.15943 D25 -1.15889 -0.00005 0.00000 -0.00055 -0.00055 -1.15943 D26 0.98607 0.00000 0.00000 -0.00064 -0.00064 0.98543 D27 3.00625 -0.00002 0.00000 -0.00089 -0.00089 3.00536 D28 3.10412 -0.00002 0.00000 -0.00029 -0.00029 3.10383 D29 -1.03411 0.00003 0.00000 -0.00038 -0.00038 -1.03449 D30 0.98607 0.00000 0.00000 -0.00064 -0.00064 0.98543 D31 1.59319 0.00006 0.00000 -0.00103 -0.00103 1.59216 D32 -0.31396 0.00010 0.00000 -0.00116 -0.00116 -0.31512 D33 -2.87052 -0.00010 0.00000 -0.00040 -0.00040 -2.87092 D34 -1.19264 -0.00008 0.00000 -0.00163 -0.00163 -1.19426 D35 -3.09978 -0.00004 0.00000 -0.00176 -0.00176 -3.10154 D36 0.62684 -0.00024 0.00000 -0.00100 -0.00100 0.62584 D37 -1.59227 0.00005 0.00000 -0.00010 -0.00010 -1.59237 D38 2.86996 -0.00001 0.00000 -0.00013 -0.00013 2.86982 D39 0.31482 0.00005 0.00000 0.00076 0.00076 0.31559 D40 1.19351 0.00020 0.00000 0.00055 0.00055 1.19405 D41 -0.62745 0.00014 0.00000 0.00051 0.00051 -0.62694 D42 3.10060 0.00020 0.00000 0.00141 0.00141 3.10201 Item Value Threshold Converged? Maximum Force 0.000752 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.005799 0.001800 NO RMS Displacement 0.001967 0.001200 NO Predicted change in Energy=-4.489881D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.405085 0.000488 -0.312090 2 1 0 -1.772033 0.000519 -1.323449 3 6 0 -0.982417 1.206880 0.232376 4 1 0 -1.294618 2.126265 -0.231397 5 1 0 -0.855414 1.279607 1.296653 6 6 0 -0.983176 -1.206003 0.232500 7 1 0 -0.855123 -1.278738 1.296610 8 1 0 -1.295466 -2.125352 -0.231251 9 6 0 1.405066 -0.000509 0.312122 10 1 0 1.772021 -0.000795 1.323479 11 6 0 0.982315 -1.206673 -0.232540 12 1 0 1.293969 -2.126266 0.231154 13 1 0 0.854209 -1.279256 -1.296654 14 6 0 0.983234 1.206211 -0.232268 15 1 0 0.856279 1.279092 -1.296540 16 1 0 1.296079 2.125350 0.231560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075870 0.000000 3 C 1.389416 2.121177 0.000000 4 H 2.130175 2.437068 1.076022 0.000000 5 H 2.127519 3.056336 1.074292 1.801295 0.000000 6 C 1.389319 2.121077 2.412883 3.378788 2.706843 7 H 2.127626 3.056457 2.706861 3.757926 2.558345 8 H 2.130199 2.437077 3.378864 4.251617 3.757909 9 C 2.878645 3.573381 2.676606 3.479494 2.778087 10 H 3.573387 4.423409 3.199361 4.043055 2.922937 11 C 2.676424 3.199035 3.146674 4.036447 3.449241 12 H 3.478950 4.042323 4.036310 4.999876 4.165946 13 H 2.776963 2.921590 3.448478 4.165310 4.024404 14 C 2.676604 3.199353 2.019821 2.456646 2.392407 15 H 2.778082 2.922925 2.392404 2.545307 3.107176 16 H 3.479495 4.043052 2.456650 2.631737 2.545315 6 7 8 9 10 6 C 0.000000 7 H 1.074252 0.000000 8 H 1.076008 1.801392 0.000000 9 C 2.676426 2.776966 3.478949 0.000000 10 H 3.199042 2.921599 4.042326 1.075870 0.000000 11 C 2.019756 2.391583 2.456065 1.389319 2.121078 12 H 2.456069 2.544031 2.630398 2.130198 2.437075 13 H 2.391582 3.105935 2.544026 2.127627 3.056458 14 C 3.146674 3.448477 4.036309 1.389416 2.121178 15 H 3.449240 4.024403 4.165944 2.127520 3.056337 16 H 4.036448 4.165311 4.999876 2.130174 2.437067 11 12 13 14 15 11 C 0.000000 12 H 1.076008 0.000000 13 H 1.074252 1.801392 0.000000 14 C 2.412884 3.378864 2.706864 0.000000 15 H 2.706845 3.757910 2.558349 1.074292 0.000000 16 H 3.378788 4.251616 3.757928 1.076022 1.801295 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412357 -0.000073 -0.277300 2 1 0 -1.804177 -0.000201 -1.279285 3 6 0 -0.976788 1.206483 0.256532 4 1 0 -1.300674 2.125745 -0.199406 5 1 0 -0.823558 1.279287 1.317345 6 6 0 -0.976700 -1.206400 0.256728 7 1 0 -0.822372 -1.279058 1.317351 8 1 0 -1.300030 -2.125872 -0.199146 9 6 0 1.412358 -0.000069 0.277299 10 1 0 1.804186 -0.000196 1.279281 11 6 0 0.976702 -1.206398 -0.256727 12 1 0 1.300039 -2.125868 0.199147 13 1 0 0.822373 -1.279058 -1.317350 14 6 0 0.976783 1.206487 -0.256531 15 1 0 0.823549 1.279291 -1.317344 16 1 0 1.300670 2.125749 0.199406 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5892841 4.0353862 2.4716341 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7597352367 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000054 0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321981 A.U. after 10 cycles NFock= 10 Conv=0.43D-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 0.000007389 -0.000025397 -0.000064627 2 1 0.000003387 -0.000000539 0.000001514 3 6 -0.000016342 -0.000049911 0.000037941 4 1 -0.000010728 -0.000021518 -0.000008123 5 1 0.000059194 -0.000036898 -0.000026182 6 6 -0.000060662 0.000070947 0.000032034 7 1 -0.000017362 0.000041981 -0.000000761 8 1 -0.000047157 0.000021355 0.000007963 9 6 -0.000007890 -0.000025388 0.000063892 10 1 -0.000003618 -0.000000491 -0.000001518 11 6 0.000061375 0.000071298 -0.000031649 12 1 0.000046883 0.000021294 -0.000008032 13 1 0.000017365 0.000042081 0.000000818 14 6 0.000016837 -0.000050379 -0.000037523 15 1 -0.000059109 -0.000036926 0.000026184 16 1 0.000010438 -0.000021510 0.000008068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071298 RMS 0.000035262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114666 RMS 0.000033271 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04793 0.00814 0.01351 0.01906 0.02413 Eigenvalues --- 0.02443 0.03567 0.04537 0.05787 0.06040 Eigenvalues --- 0.06189 0.06238 0.07049 0.07149 0.07336 Eigenvalues --- 0.07743 0.07991 0.08006 0.08337 0.08709 Eigenvalues --- 0.09252 0.10631 0.11522 0.14750 0.15108 Eigenvalues --- 0.15509 0.16980 0.22075 0.36481 0.36483 Eigenvalues --- 0.36717 0.36726 0.36736 0.36742 0.36858 Eigenvalues --- 0.36866 0.36908 0.36918 0.44414 0.47764 Eigenvalues --- 0.49136 0.49666 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A12 A25 1 0.62140 -0.58542 -0.11229 -0.11224 0.10547 A6 R12 R2 D39 D1 1 0.10544 0.09811 0.09807 0.09646 0.09634 RFO step: Lambda0=9.612076603D-08 Lambda=-8.81917222D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051758 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 0.00000 0.00000 0.00000 0.00000 2.03310 R2 2.62561 -0.00008 0.00000 -0.00030 -0.00030 2.62531 R3 2.62543 -0.00011 0.00000 -0.00021 -0.00021 2.62523 R4 2.03339 -0.00001 0.00000 -0.00006 -0.00006 2.03333 R5 2.03012 -0.00002 0.00000 -0.00007 -0.00007 2.03005 R6 3.81691 -0.00004 0.00000 0.00135 0.00135 3.81826 R7 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R8 2.03336 -0.00001 0.00000 -0.00004 -0.00004 2.03332 R9 3.81679 0.00011 0.00000 0.00075 0.00075 3.81754 R10 2.03310 0.00000 0.00000 0.00000 0.00000 2.03310 R11 2.62543 -0.00011 0.00000 -0.00021 -0.00021 2.62523 R12 2.62562 -0.00008 0.00000 -0.00030 -0.00030 2.62531 R13 2.03336 -0.00001 0.00000 -0.00005 -0.00005 2.03332 R14 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R15 2.03012 -0.00002 0.00000 -0.00007 -0.00007 2.03005 R16 2.03339 -0.00001 0.00000 -0.00006 -0.00006 2.03333 A1 2.06247 0.00002 0.00000 0.00033 0.00033 2.06280 A2 2.06245 0.00003 0.00000 0.00035 0.00035 2.06280 A3 2.10369 -0.00005 0.00000 -0.00050 -0.00050 2.10318 A4 2.07684 -0.00003 0.00000 0.00011 0.00011 2.07694 A5 2.07482 0.00002 0.00000 0.00006 0.00006 2.07489 A6 1.77789 0.00003 0.00000 -0.00024 -0.00024 1.77765 A7 1.98608 0.00002 0.00000 0.00041 0.00041 1.98648 A8 1.75534 0.00000 0.00000 -0.00008 -0.00008 1.75526 A9 1.68391 -0.00005 0.00000 -0.00071 -0.00071 1.68320 A10 2.07519 0.00000 0.00000 -0.00029 -0.00029 2.07490 A11 2.07704 -0.00004 0.00000 -0.00001 -0.00001 2.07703 A12 1.77783 0.00000 0.00000 -0.00007 -0.00007 1.77776 A13 1.98632 0.00001 0.00000 0.00019 0.00019 1.98651 A14 1.68308 0.00000 0.00000 0.00002 0.00002 1.68311 A15 1.75475 0.00004 0.00000 0.00025 0.00025 1.75500 A16 2.06245 0.00003 0.00000 0.00035 0.00035 2.06280 A17 2.06247 0.00002 0.00000 0.00033 0.00033 2.06280 A18 2.10369 -0.00005 0.00000 -0.00050 -0.00050 2.10318 A19 1.77783 0.00000 0.00000 -0.00007 -0.00007 1.77776 A20 1.75475 0.00004 0.00000 0.00025 0.00025 1.75500 A21 1.68308 0.00000 0.00000 0.00002 0.00002 1.68310 A22 2.07703 -0.00004 0.00000 -0.00001 -0.00001 2.07703 A23 2.07519 0.00000 0.00000 -0.00029 -0.00029 2.07490 A24 1.98632 0.00001 0.00000 0.00019 0.00019 1.98651 A25 1.77789 0.00003 0.00000 -0.00024 -0.00024 1.77765 A26 1.68391 -0.00004 0.00000 -0.00071 -0.00071 1.68319 A27 1.75534 0.00000 0.00000 -0.00008 -0.00008 1.75526 A28 2.07482 0.00002 0.00000 0.00006 0.00006 2.07489 A29 2.07683 -0.00003 0.00000 0.00011 0.00011 2.07694 A30 1.98608 0.00002 0.00000 0.00041 0.00041 1.98648 D1 0.31559 0.00000 0.00000 -0.00027 -0.00027 0.31532 D2 2.86983 0.00003 0.00000 0.00092 0.00092 2.87075 D3 -1.59236 0.00000 0.00000 -0.00006 -0.00006 -1.59242 D4 3.10201 0.00001 0.00000 0.00035 0.00035 3.10236 D5 -0.62694 0.00003 0.00000 0.00154 0.00154 -0.62539 D6 1.19406 0.00000 0.00000 0.00056 0.00056 1.19462 D7 -2.87093 0.00002 0.00000 0.00001 0.00001 -2.87092 D8 -0.31512 -0.00002 0.00000 -0.00014 -0.00014 -0.31526 D9 1.59216 0.00002 0.00000 0.00012 0.00012 1.59228 D10 0.62583 0.00002 0.00000 -0.00061 -0.00061 0.62522 D11 -3.10154 -0.00002 0.00000 -0.00076 -0.00076 -3.10230 D12 -1.19427 0.00001 0.00000 -0.00050 -0.00050 -1.19476 D13 -0.95846 -0.00004 0.00000 -0.00083 -0.00083 -0.95928 D14 1.15983 -0.00003 0.00000 -0.00105 -0.00105 1.15878 D15 -3.10335 -0.00002 0.00000 -0.00083 -0.00083 -3.10417 D16 -3.10335 -0.00002 0.00000 -0.00083 -0.00083 -3.10417 D17 -0.98506 0.00000 0.00000 -0.00105 -0.00105 -0.98611 D18 1.03495 0.00001 0.00000 -0.00083 -0.00083 1.03412 D19 1.15983 -0.00003 0.00000 -0.00105 -0.00105 1.15878 D20 -3.00508 -0.00002 0.00000 -0.00127 -0.00127 -3.00634 D21 -0.98506 0.00000 0.00000 -0.00105 -0.00105 -0.98611 D22 0.95896 0.00004 0.00000 0.00053 0.00053 0.95949 D23 3.10383 0.00001 0.00000 0.00059 0.00059 3.10442 D24 -1.15943 0.00004 0.00000 0.00085 0.00085 -1.15859 D25 -1.15943 0.00004 0.00000 0.00084 0.00084 -1.15859 D26 0.98543 0.00001 0.00000 0.00091 0.00091 0.98634 D27 3.00536 0.00004 0.00000 0.00116 0.00116 3.00652 D28 3.10383 0.00001 0.00000 0.00059 0.00059 3.10442 D29 -1.03449 -0.00001 0.00000 0.00065 0.00065 -1.03384 D30 0.98543 0.00001 0.00000 0.00091 0.00091 0.98634 D31 1.59216 0.00002 0.00000 0.00012 0.00012 1.59229 D32 -0.31512 -0.00002 0.00000 -0.00014 -0.00014 -0.31526 D33 -2.87092 0.00002 0.00000 0.00000 0.00000 -2.87092 D34 -1.19426 0.00001 0.00000 -0.00050 -0.00050 -1.19476 D35 -3.10154 -0.00002 0.00000 -0.00076 -0.00076 -3.10230 D36 0.62584 0.00002 0.00000 -0.00062 -0.00062 0.62522 D37 -1.59237 0.00000 0.00000 -0.00006 -0.00006 -1.59243 D38 2.86982 0.00003 0.00000 0.00092 0.00092 2.87074 D39 0.31559 0.00000 0.00000 -0.00027 -0.00027 0.31531 D40 1.19405 0.00000 0.00000 0.00057 0.00057 1.19462 D41 -0.62694 0.00003 0.00000 0.00154 0.00154 -0.62539 D42 3.10201 0.00001 0.00000 0.00035 0.00035 3.10236 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001868 0.001800 NO RMS Displacement 0.000518 0.001200 YES Predicted change in Energy=-3.928497D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.405197 0.000507 -0.312505 2 1 0 -1.772165 0.000615 -1.323855 3 6 0 -0.982759 1.206563 0.232480 4 1 0 -1.294793 2.126153 -0.230929 5 1 0 -0.854967 1.278618 1.296669 6 6 0 -0.983396 -1.205740 0.232430 7 1 0 -0.855484 -1.277855 1.296587 8 1 0 -1.295813 -2.125195 -0.230971 9 6 0 1.405177 -0.000490 0.312537 10 1 0 1.772150 -0.000698 1.323885 11 6 0 0.982536 -1.206410 -0.232471 12 1 0 1.294316 -2.126109 0.230875 13 1 0 0.854572 -1.278372 -1.296631 14 6 0 0.983577 1.205894 -0.232373 15 1 0 0.855833 1.278104 -1.296557 16 1 0 1.296252 2.125237 0.231092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075869 0.000000 3 C 1.389257 2.121238 0.000000 4 H 2.130073 2.437269 1.075991 0.000000 5 H 2.127384 3.056418 1.074254 1.801476 0.000000 6 C 1.389209 2.121196 2.412304 3.378340 2.705760 7 H 2.127338 3.056387 2.705708 3.756802 2.556473 8 H 2.130075 2.437288 3.378373 4.251347 3.756857 9 C 2.879042 3.573973 2.676869 3.479626 2.777208 10 H 3.573976 4.424104 3.199714 4.043152 2.922180 11 C 2.676626 3.199439 3.146587 4.036360 3.448195 12 H 3.479243 4.042703 4.036308 4.999848 4.165033 13 H 2.776795 2.921694 3.448024 4.164886 4.023173 14 C 2.676868 3.199710 2.020536 2.457203 2.392384 15 H 2.777205 2.922173 2.392382 2.545572 3.106711 16 H 3.479627 4.043150 2.457205 2.631915 2.545576 6 7 8 9 10 6 C 0.000000 7 H 1.074239 0.000000 8 H 1.075984 1.801474 0.000000 9 C 2.676627 2.776798 3.479242 0.000000 10 H 3.199443 2.921701 4.042705 1.075869 0.000000 11 C 2.020155 2.391953 2.456632 1.389210 2.121196 12 H 2.456635 2.544979 2.630983 2.130075 2.437287 13 H 2.391951 3.106295 2.544975 2.127339 3.056387 14 C 3.146587 3.448024 4.036307 1.389257 2.121238 15 H 3.448195 4.023173 4.165032 2.127384 3.056418 16 H 4.036361 4.164887 4.999848 2.130073 2.437268 11 12 13 14 15 11 C 0.000000 12 H 1.075984 0.000000 13 H 1.074239 1.801474 0.000000 14 C 2.412304 3.378373 2.705710 0.000000 15 H 2.705761 3.756858 2.556476 1.074254 0.000000 16 H 3.378340 4.251347 3.756803 1.075991 1.801476 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412509 -0.000044 -0.277560 2 1 0 -1.804457 -0.000095 -1.279493 3 6 0 -0.977099 1.206176 0.256749 4 1 0 -1.300855 2.125642 -0.198795 5 1 0 -0.822966 1.278308 1.317438 6 6 0 -0.976897 -1.206128 0.256768 7 1 0 -0.822595 -1.278166 1.317425 8 1 0 -1.300395 -2.125705 -0.198719 9 6 0 1.412509 -0.000044 0.277559 10 1 0 1.804462 -0.000095 1.279490 11 6 0 0.976896 -1.206129 -0.256768 12 1 0 1.300396 -2.125705 0.198719 13 1 0 0.822592 -1.278167 -1.317424 14 6 0 0.977098 1.206176 -0.256749 15 1 0 0.822964 1.278309 -1.317437 16 1 0 1.300856 2.125641 0.198796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908576 4.0339199 2.4717284 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7637007480 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000011 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322425 A.U. after 9 cycles NFock= 9 Conv=0.41D-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 -0.000005040 0.000062157 -0.000029535 2 1 0.000010688 0.000001495 0.000010184 3 6 -0.000022768 0.000013025 -0.000002997 4 1 0.000000435 0.000007962 0.000006353 5 1 0.000010772 -0.000013108 -0.000011910 6 6 0.000030725 -0.000073173 0.000021767 7 1 -0.000013790 0.000009416 0.000002587 8 1 -0.000023721 -0.000007778 0.000010985 9 6 0.000005043 0.000062099 0.000029457 10 1 -0.000010802 0.000001497 -0.000010100 11 6 -0.000030562 -0.000073080 -0.000021721 12 1 0.000023557 -0.000007797 -0.000010993 13 1 0.000013837 0.000009445 -0.000002615 14 6 0.000022922 0.000013010 0.000003041 15 1 -0.000010735 -0.000013130 0.000011877 16 1 -0.000000561 0.000007960 -0.000006380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073173 RMS 0.000024149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073065 RMS 0.000013677 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04833 0.00793 0.01166 0.01887 0.02397 Eigenvalues --- 0.02413 0.03568 0.04537 0.05496 0.06039 Eigenvalues --- 0.06183 0.06239 0.07051 0.07150 0.07421 Eigenvalues --- 0.07743 0.07991 0.08005 0.08346 0.08653 Eigenvalues --- 0.09250 0.10699 0.11521 0.14751 0.15108 Eigenvalues --- 0.15639 0.16975 0.22075 0.36481 0.36483 Eigenvalues --- 0.36717 0.36725 0.36736 0.36737 0.36858 Eigenvalues --- 0.36869 0.36908 0.36918 0.44416 0.47841 Eigenvalues --- 0.49136 0.49895 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A12 A25 1 0.61760 -0.56761 -0.10839 -0.10838 0.10386 A6 D11 D35 D5 D41 1 0.10381 0.10020 0.10010 -0.09834 -0.09827 RFO step: Lambda0=1.782375844D-09 Lambda=-1.35623807D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025969 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00001 0.00000 -0.00005 -0.00005 2.03305 R2 2.62531 0.00000 0.00000 0.00004 0.00004 2.62535 R3 2.62523 0.00007 0.00000 0.00013 0.00013 2.62536 R4 2.03333 0.00000 0.00000 0.00001 0.00001 2.03333 R5 2.03005 -0.00001 0.00000 -0.00004 -0.00004 2.03000 R6 3.81826 -0.00001 0.00000 -0.00003 -0.00003 3.81823 R7 2.03002 0.00000 0.00000 0.00000 0.00000 2.03001 R8 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R9 3.81754 0.00002 0.00000 0.00085 0.00085 3.81839 R10 2.03310 -0.00001 0.00000 -0.00005 -0.00005 2.03305 R11 2.62523 0.00007 0.00000 0.00013 0.00013 2.62536 R12 2.62531 0.00000 0.00000 0.00004 0.00004 2.62535 R13 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R14 2.03002 0.00000 0.00000 0.00000 0.00000 2.03001 R15 2.03005 -0.00001 0.00000 -0.00004 -0.00004 2.03000 R16 2.03333 0.00000 0.00000 0.00001 0.00001 2.03333 A1 2.06280 -0.00001 0.00000 0.00001 0.00001 2.06280 A2 2.06280 0.00000 0.00000 0.00004 0.00004 2.06283 A3 2.10318 0.00001 0.00000 0.00003 0.00003 2.10321 A4 2.07694 0.00001 0.00000 0.00023 0.00023 2.07718 A5 2.07489 0.00000 0.00000 -0.00017 -0.00017 2.07472 A6 1.77765 0.00000 0.00000 -0.00007 -0.00007 1.77757 A7 1.98648 0.00000 0.00000 0.00005 0.00005 1.98653 A8 1.75526 0.00000 0.00000 -0.00002 -0.00002 1.75523 A9 1.68320 -0.00001 0.00000 -0.00011 -0.00011 1.68309 A10 2.07490 -0.00001 0.00000 -0.00019 -0.00019 2.07471 A11 2.07703 0.00000 0.00000 0.00014 0.00014 2.07717 A12 1.77776 -0.00001 0.00000 -0.00022 -0.00022 1.77755 A13 1.98651 0.00000 0.00000 -0.00001 -0.00001 1.98650 A14 1.68311 0.00002 0.00000 0.00004 0.00004 1.68315 A15 1.75500 0.00002 0.00000 0.00028 0.00028 1.75528 A16 2.06280 0.00000 0.00000 0.00004 0.00004 2.06283 A17 2.06280 -0.00001 0.00000 0.00001 0.00001 2.06280 A18 2.10318 0.00001 0.00000 0.00003 0.00003 2.10321 A19 1.77776 -0.00001 0.00000 -0.00022 -0.00022 1.77755 A20 1.75500 0.00002 0.00000 0.00028 0.00028 1.75528 A21 1.68310 0.00002 0.00000 0.00004 0.00004 1.68315 A22 2.07703 0.00000 0.00000 0.00014 0.00014 2.07717 A23 2.07490 -0.00001 0.00000 -0.00019 -0.00019 2.07471 A24 1.98651 0.00000 0.00000 -0.00001 -0.00001 1.98650 A25 1.77765 0.00000 0.00000 -0.00007 -0.00007 1.77757 A26 1.68319 -0.00001 0.00000 -0.00011 -0.00011 1.68309 A27 1.75526 0.00000 0.00000 -0.00002 -0.00002 1.75523 A28 2.07489 0.00000 0.00000 -0.00017 -0.00017 2.07472 A29 2.07694 0.00001 0.00000 0.00023 0.00023 2.07718 A30 1.98648 0.00000 0.00000 0.00005 0.00005 1.98653 D1 0.31532 0.00000 0.00000 0.00014 0.00014 0.31545 D2 2.87075 0.00001 0.00000 0.00035 0.00035 2.87110 D3 -1.59242 0.00000 0.00000 0.00012 0.00012 -1.59231 D4 3.10236 0.00000 0.00000 0.00038 0.00038 3.10274 D5 -0.62539 0.00001 0.00000 0.00059 0.00059 -0.62480 D6 1.19462 0.00000 0.00000 0.00036 0.00036 1.19498 D7 -2.87092 0.00001 0.00000 -0.00011 -0.00011 -2.87103 D8 -0.31526 -0.00001 0.00000 -0.00021 -0.00021 -0.31547 D9 1.59228 0.00000 0.00000 0.00004 0.00004 1.59232 D10 0.62522 0.00000 0.00000 -0.00034 -0.00034 0.62488 D11 -3.10230 -0.00002 0.00000 -0.00044 -0.00044 -3.10274 D12 -1.19476 -0.00001 0.00000 -0.00019 -0.00019 -1.19495 D13 -0.95928 0.00001 0.00000 -0.00020 -0.00020 -0.95948 D14 1.15878 0.00000 0.00000 -0.00043 -0.00043 1.15835 D15 -3.10417 0.00000 0.00000 -0.00042 -0.00042 -3.10459 D16 -3.10417 0.00000 0.00000 -0.00042 -0.00042 -3.10459 D17 -0.98611 -0.00001 0.00000 -0.00065 -0.00065 -0.98676 D18 1.03412 -0.00001 0.00000 -0.00063 -0.00063 1.03348 D19 1.15878 0.00000 0.00000 -0.00043 -0.00043 1.15835 D20 -3.00634 -0.00001 0.00000 -0.00067 -0.00067 -3.00701 D21 -0.98611 -0.00001 0.00000 -0.00065 -0.00065 -0.98676 D22 0.95949 -0.00001 0.00000 -0.00003 -0.00003 0.95946 D23 3.10442 -0.00001 0.00000 0.00015 0.00015 3.10456 D24 -1.15859 0.00000 0.00000 0.00021 0.00021 -1.15838 D25 -1.15859 0.00000 0.00000 0.00021 0.00021 -1.15838 D26 0.98634 0.00000 0.00000 0.00039 0.00039 0.98673 D27 3.00652 0.00001 0.00000 0.00045 0.00045 3.00697 D28 3.10442 -0.00001 0.00000 0.00015 0.00015 3.10456 D29 -1.03384 0.00000 0.00000 0.00032 0.00032 -1.03352 D30 0.98634 0.00000 0.00000 0.00039 0.00039 0.98673 D31 1.59229 0.00000 0.00000 0.00004 0.00004 1.59233 D32 -0.31526 -0.00001 0.00000 -0.00021 -0.00021 -0.31547 D33 -2.87092 0.00001 0.00000 -0.00011 -0.00011 -2.87103 D34 -1.19476 -0.00001 0.00000 -0.00019 -0.00019 -1.19495 D35 -3.10230 -0.00002 0.00000 -0.00044 -0.00044 -3.10274 D36 0.62522 0.00000 0.00000 -0.00034 -0.00034 0.62488 D37 -1.59243 0.00000 0.00000 0.00012 0.00012 -1.59231 D38 2.87074 0.00001 0.00000 0.00035 0.00035 2.87110 D39 0.31531 0.00000 0.00000 0.00014 0.00014 0.31545 D40 1.19462 0.00000 0.00000 0.00036 0.00036 1.19498 D41 -0.62539 0.00001 0.00000 0.00059 0.00059 -0.62480 D42 3.10236 0.00000 0.00000 0.00038 0.00038 3.10274 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000866 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-6.692022D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0205 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0202 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3892 -DE/DX = 0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1895 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1895 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5036 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0002 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8823 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8517 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8171 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5688 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.44 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8831 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0048 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8584 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8186 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.4348 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5542 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1896 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1895 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5036 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8584 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5543 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4347 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0048 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8831 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8186 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8518 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.4399 -DE/DX = 0.0 ! ! A27 A(3,14,16) 100.5689 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8823 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0001 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8171 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0663 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4818 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2391 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7522 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8323 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4468 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.4916 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.0629 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.231 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.8225 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.7488 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -68.4549 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.9628 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 66.3932 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -177.8561 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -177.8561 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -56.5001 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 59.2506 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 66.3932 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -172.2508 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -56.5001 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.9748 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 177.8701 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -66.3821 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -66.3821 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.5132 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 172.2609 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 177.8701 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -59.2346 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.5131 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 91.2313 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -18.0628 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -164.4914 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -68.4547 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.7488 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 35.8226 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -91.2394 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 164.4815 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 18.0661 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 68.4466 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -35.8324 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 177.7522 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.405197 0.000507 -0.312505 2 1 0 -1.772165 0.000615 -1.323855 3 6 0 -0.982759 1.206563 0.232480 4 1 0 -1.294793 2.126153 -0.230929 5 1 0 -0.854967 1.278618 1.296669 6 6 0 -0.983396 -1.205740 0.232430 7 1 0 -0.855484 -1.277855 1.296587 8 1 0 -1.295813 -2.125195 -0.230971 9 6 0 1.405177 -0.000490 0.312537 10 1 0 1.772150 -0.000698 1.323885 11 6 0 0.982536 -1.206410 -0.232471 12 1 0 1.294316 -2.126109 0.230875 13 1 0 0.854572 -1.278372 -1.296631 14 6 0 0.983577 1.205894 -0.232373 15 1 0 0.855833 1.278104 -1.296557 16 1 0 1.296252 2.125237 0.231092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075869 0.000000 3 C 1.389257 2.121238 0.000000 4 H 2.130073 2.437269 1.075991 0.000000 5 H 2.127384 3.056418 1.074254 1.801476 0.000000 6 C 1.389209 2.121196 2.412304 3.378340 2.705760 7 H 2.127338 3.056387 2.705708 3.756802 2.556473 8 H 2.130075 2.437288 3.378373 4.251347 3.756857 9 C 2.879042 3.573973 2.676869 3.479626 2.777208 10 H 3.573976 4.424104 3.199714 4.043152 2.922180 11 C 2.676626 3.199439 3.146587 4.036360 3.448195 12 H 3.479243 4.042703 4.036308 4.999848 4.165033 13 H 2.776795 2.921694 3.448024 4.164886 4.023173 14 C 2.676868 3.199710 2.020536 2.457203 2.392384 15 H 2.777205 2.922173 2.392382 2.545572 3.106711 16 H 3.479627 4.043150 2.457205 2.631915 2.545576 6 7 8 9 10 6 C 0.000000 7 H 1.074239 0.000000 8 H 1.075984 1.801474 0.000000 9 C 2.676627 2.776798 3.479242 0.000000 10 H 3.199443 2.921701 4.042705 1.075869 0.000000 11 C 2.020155 2.391953 2.456632 1.389210 2.121196 12 H 2.456635 2.544979 2.630983 2.130075 2.437287 13 H 2.391951 3.106295 2.544975 2.127339 3.056387 14 C 3.146587 3.448024 4.036307 1.389257 2.121238 15 H 3.448195 4.023173 4.165032 2.127384 3.056418 16 H 4.036361 4.164887 4.999848 2.130073 2.437268 11 12 13 14 15 11 C 0.000000 12 H 1.075984 0.000000 13 H 1.074239 1.801474 0.000000 14 C 2.412304 3.378373 2.705710 0.000000 15 H 2.705761 3.756858 2.556476 1.074254 0.000000 16 H 3.378340 4.251347 3.756803 1.075991 1.801476 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412509 -0.000044 -0.277560 2 1 0 -1.804457 -0.000095 -1.279493 3 6 0 -0.977099 1.206176 0.256749 4 1 0 -1.300855 2.125642 -0.198795 5 1 0 -0.822966 1.278308 1.317438 6 6 0 -0.976897 -1.206128 0.256768 7 1 0 -0.822595 -1.278166 1.317425 8 1 0 -1.300395 -2.125705 -0.198719 9 6 0 1.412509 -0.000044 0.277559 10 1 0 1.804462 -0.000095 1.279490 11 6 0 0.976896 -1.206129 -0.256768 12 1 0 1.300396 -2.125705 0.198719 13 1 0 0.822592 -1.278167 -1.317424 14 6 0 0.977098 1.206176 -0.256749 15 1 0 0.822964 1.278309 -1.317437 16 1 0 1.300856 2.125641 0.198796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908576 4.0339199 2.4717284 ********************************************************************** 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 -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03226 -0.95525 -0.87203 Alpha occ. eigenvalues -- -0.76461 -0.74763 -0.65470 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57225 -0.52886 -0.50794 -0.50756 -0.50297 Alpha occ. eigenvalues -- -0.47899 -0.33712 -0.28106 Alpha virt. eigenvalues -- 0.14414 0.20680 0.27999 0.28797 0.30969 Alpha virt. eigenvalues -- 0.32787 0.33097 0.34113 0.37755 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38821 0.41871 0.53029 0.53984 Alpha virt. eigenvalues -- 0.57310 0.57358 0.88002 0.88843 0.89373 Alpha virt. eigenvalues -- 0.93599 0.97944 0.98263 1.06957 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09166 1.12132 1.14694 1.20030 Alpha virt. eigenvalues -- 1.26121 1.28954 1.29577 1.31544 1.33175 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40628 1.41959 1.43378 Alpha virt. eigenvalues -- 1.45972 1.48840 1.61271 1.62738 1.67694 Alpha virt. eigenvalues -- 1.77729 1.95849 2.00057 2.28255 2.30806 Alpha virt. eigenvalues -- 2.75412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303753 0.407702 0.438492 -0.044497 -0.049716 0.438392 2 H 0.407702 0.468731 -0.042376 -0.002380 0.002274 -0.042387 3 C 0.438492 -0.042376 5.373075 0.387639 0.397082 -0.112864 4 H -0.044497 -0.002380 0.387639 0.471793 -0.024081 0.003387 5 H -0.049716 0.002274 0.397082 -0.024081 0.474383 0.000556 6 C 0.438392 -0.042387 -0.112864 0.003387 0.000556 5.373329 7 H -0.049711 0.002274 0.000557 -0.000042 0.001853 0.397088 8 H -0.044490 -0.002379 0.003387 -0.000062 -0.000042 0.387641 9 C -0.052663 0.000010 -0.055789 0.001083 -0.006385 -0.055839 10 H 0.000010 0.000004 0.000218 -0.000016 0.000397 0.000217 11 C -0.055840 0.000217 -0.018462 0.000187 0.000460 0.093338 12 H 0.001086 -0.000016 0.000187 0.000000 -0.000011 -0.010572 13 H -0.006391 0.000398 0.000461 -0.000011 -0.000005 -0.021024 14 C -0.055789 0.000218 0.093310 -0.010546 -0.020994 -0.018462 15 H -0.006385 0.000397 -0.020995 -0.000563 0.000958 0.000460 16 H 0.001083 -0.000016 -0.010546 -0.000292 -0.000563 0.000187 7 8 9 10 11 12 1 C -0.049711 -0.044490 -0.052663 0.000010 -0.055840 0.001086 2 H 0.002274 -0.002379 0.000010 0.000004 0.000217 -0.000016 3 C 0.000557 0.003387 -0.055789 0.000218 -0.018462 0.000187 4 H -0.000042 -0.000062 0.001083 -0.000016 0.000187 0.000000 5 H 0.001853 -0.000042 -0.006385 0.000397 0.000460 -0.000011 6 C 0.397088 0.387641 -0.055839 0.000217 0.093338 -0.010572 7 H 0.474369 -0.024072 -0.006391 0.000398 -0.021024 -0.000564 8 H -0.024072 0.471772 0.001086 -0.000016 -0.010572 -0.000293 9 C -0.006391 0.001086 5.303752 0.407702 0.438392 -0.044490 10 H 0.000398 -0.000016 0.407702 0.468731 -0.042387 -0.002379 11 C -0.021024 -0.010572 0.438392 -0.042387 5.373329 0.387641 12 H -0.000564 -0.000293 -0.044490 -0.002379 0.387641 0.471772 13 H 0.000960 -0.000564 -0.049711 0.002274 0.397088 -0.024072 14 C 0.000461 0.000187 0.438492 -0.042376 -0.112864 0.003387 15 H -0.000005 -0.000011 -0.049716 0.002274 0.000556 -0.000042 16 H -0.000011 0.000000 -0.044497 -0.002380 0.003387 -0.000062 13 14 15 16 1 C -0.006391 -0.055789 -0.006385 0.001083 2 H 0.000398 0.000218 0.000397 -0.000016 3 C 0.000461 0.093310 -0.020995 -0.010546 4 H -0.000011 -0.010546 -0.000563 -0.000292 5 H -0.000005 -0.020994 0.000958 -0.000563 6 C -0.021024 -0.018462 0.000460 0.000187 7 H 0.000960 0.000461 -0.000005 -0.000011 8 H -0.000564 0.000187 -0.000011 0.000000 9 C -0.049711 0.438492 -0.049716 -0.044497 10 H 0.002274 -0.042376 0.002274 -0.002380 11 C 0.397088 -0.112864 0.000556 0.003387 12 H -0.024072 0.003387 -0.000042 -0.000062 13 H 0.474369 0.000557 0.001853 -0.000042 14 C 0.000557 5.373075 0.397082 0.387639 15 H 0.001853 0.397082 0.474383 -0.024081 16 H -0.000042 0.387639 -0.024081 0.471793 Mulliken charges: 1 1 C -0.225035 2 H 0.207332 3 C -0.433374 4 H 0.218400 5 H 0.223833 6 C -0.433446 7 H 0.223862 8 H 0.218429 9 C -0.225035 10 H 0.207332 11 C -0.433447 12 H 0.218429 13 H 0.223862 14 C -0.433374 15 H 0.223833 16 H 0.218400 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017703 3 C 0.008859 6 C 0.008844 9 C -0.017703 11 C 0.008844 14 C 0.008859 Electronic spatial extent (au): = 569.8710 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3756 YY= -35.6423 ZZ= -36.8762 XY= 0.0000 XZ= 2.0263 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4110 YY= 3.3224 ZZ= 2.0885 XY= 0.0000 XZ= 2.0263 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0024 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0031 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6284 YYYY= -308.2276 ZZZZ= -86.4911 XXXY= 0.0000 XXXZ= 13.2417 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6545 ZZZY= 0.0000 XXYY= -111.4889 XXZZ= -73.4591 YYZZ= -68.8181 XXYZ= 0.0000 YYXZ= 4.0268 ZZXY= 0.0000 N-N= 2.317637007480D+02 E-N=-1.001868522624D+03 KE= 2.312271612033D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP82|FTS|RHF|3-21G|C6H10|SB4510|26-Nov-201 3|0||# opt=(ts,modredundant) hf/3-21g geom=connectivity||Chair TS opti mization - frozen coordinate - part 2||0,1|C,-1.4051971451,0.000506957 7,-0.3125048219|H,-1.7721645455,0.0006149361,-1.3238550992|C,-0.982759 221,1.2065634242,0.2324796199|H,-1.2947925261,2.1261525327,-0.23092932 92|H,-0.8549666547,1.2786184871,1.2966686614|C,-0.9833964244,-1.205740 3547,0.2324303412|H,-0.8554844461,-1.2778547684,1.2965865252|H,-1.2958 130478,-2.1251947761,-0.230971449|C,1.4051774161,-0.0004895247,0.31253 67283|H,1.7721499254,-0.0006984931,1.3238850613|C,0.9825363243,-1.2064 102154,-0.2324705152|H,1.2943160058,-2.126109303,0.2308749692|H,0.8545 721408,-1.2783717985,-1.2966307288|C,0.9835771682,1.2058940047,-0.2323 725869|H,0.855832643,1.2781040001,-1.2965568465|H,1.2962523869,2.12523 68913,0.2310924702||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193224 |RMSD=4.144e-009|RMSF=2.415e-005|Dipole=0.0000007,-0.0001387,0.0000002 |Quadrupole=-4.0942145,2.4701387,1.6240758,0.0022411,1.3663328,-0.0004 491|PG=C01 [X(C6H10)]||@ CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 3 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 16:12:36 2013.