Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4632. 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 01-Mar-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,modredundant) freq hf/3-21g geom=connectivity integral=g rid=ultrafine ---------------------------------------------------------------------- 1/10=4,18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.08041 0.38005 1.47184 H 0.09398 0.31294 2.53114 C 0.99119 0.14134 0.62169 H 1.96338 -0.10241 1.00261 H 0.87615 0.19428 -0.4448 C -1.36231 0.69968 1.04449 H -2.15683 0.87506 1.74281 H -1.59492 0.78052 -0.00087 C -0.30115 -0.45964 -1.79757 H -0.38433 -0.16563 -2.82891 C -1.42229 -0.31891 -0.99054 H -2.34394 0.0696 -1.37694 H -1.39789 -0.59611 0.04676 C 0.92031 -0.95496 -1.36082 H 1.75721 -1.04392 -2.02517 H 1.06175 -1.26393 -0.34201 Add virtual bond connecting atoms C11 and H8 Dist= 2.81D+00. Add virtual bond connecting atoms H13 and H8 Dist= 2.63D+00. Add virtual bond connecting atoms C14 and H5 Dist= 2.78D+00. Add virtual bond connecting atoms H16 and H5 Dist= 2.78D+00. The following ModRedundant input section has been read: B 3 14 F B 6 11 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.2665 frozen, calculate D2E/DX2 analyt! ! R7 R(5,14) 1.4703 calculate D2E/DX2 analytically ! ! R8 R(5,16) 1.4736 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0722 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R11 R(6,11) 2.2765 frozen, calculate D2E/DX2 analyt! ! R12 R(8,11) 1.4893 calculate D2E/DX2 analytically ! ! R13 R(8,13) 1.3915 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R16 R(9,14) 1.3885 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0722 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8473 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8473 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.3054 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.4197 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1212 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 117.4591 calculate D2E/DX2 analytically ! ! A7 A(3,5,14) 125.2338 calculate D2E/DX2 analytically ! ! A8 A(3,5,16) 82.441 calculate D2E/DX2 analytically ! ! A9 A(1,6,7) 121.4197 calculate D2E/DX2 analytically ! ! A10 A(1,6,8) 121.1212 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A12 A(6,8,11) 124.482 calculate D2E/DX2 analytically ! ! A13 A(6,8,13) 82.0413 calculate D2E/DX2 analytically ! ! A14 A(10,9,11) 117.8473 calculate D2E/DX2 analytically ! ! A15 A(10,9,14) 117.8473 calculate D2E/DX2 analytically ! ! A16 A(11,9,14) 124.3054 calculate D2E/DX2 analytically ! ! A17 A(8,11,9) 123.6857 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 82.6663 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 121.4197 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 121.1212 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 117.4591 calculate D2E/DX2 analytically ! ! A22 A(5,14,9) 83.7261 calculate D2E/DX2 analytically ! ! A23 A(5,14,15) 118.3146 calculate D2E/DX2 analytically ! ! A24 A(9,14,15) 121.4197 calculate D2E/DX2 analytically ! ! A25 A(9,14,16) 121.1212 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -180.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,14) -110.1453 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,16) -110.169 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,14) 69.8547 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,16) 69.831 calculate D2E/DX2 analytically ! ! D13 D(3,5,14,9) 126.8751 calculate D2E/DX2 analytically ! ! D14 D(3,5,14,15) -110.6802 calculate D2E/DX2 analytically ! ! D15 D(1,6,8,11) 58.8488 calculate D2E/DX2 analytically ! ! D16 D(1,6,8,13) 69.4623 calculate D2E/DX2 analytically ! ! D17 D(7,6,8,11) -121.1512 calculate D2E/DX2 analytically ! ! D18 D(7,6,8,13) -110.5377 calculate D2E/DX2 analytically ! ! D19 D(6,8,11,9) -95.7908 calculate D2E/DX2 analytically ! ! D20 D(6,8,11,12) 141.1246 calculate D2E/DX2 analytically ! ! D21 D(10,9,11,8) -103.1451 calculate D2E/DX2 analytically ! ! D22 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D23 D(10,9,11,13) -180.0 calculate D2E/DX2 analytically ! ! D24 D(14,9,11,8) 76.8549 calculate D2E/DX2 analytically ! ! D25 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D26 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D27 D(10,9,14,5) 119.472 calculate D2E/DX2 analytically ! ! D28 D(10,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D29 D(10,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D30 D(11,9,14,5) -60.528 calculate D2E/DX2 analytically ! ! D31 D(11,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D32 D(11,9,14,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 88 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080406 0.380046 1.471845 2 1 0 0.093977 0.312943 2.531136 3 6 0 0.991190 0.141339 0.621688 4 1 0 1.963379 -0.102412 1.002610 5 1 0 0.876148 0.194283 -0.444803 6 6 0 -1.362308 0.699681 1.044495 7 1 0 -2.156831 0.875065 1.742808 8 1 0 -1.594924 0.780518 -0.000874 9 6 0 -0.301151 -0.459643 -1.797575 10 1 0 -0.384335 -0.165627 -2.828906 11 6 0 -1.422294 -0.318910 -0.990543 12 1 0 -2.343937 0.069599 -1.376940 13 1 0 -1.397889 -0.596106 0.046765 14 6 0 0.920312 -0.954960 -1.360818 15 1 0 1.757205 -1.043917 -2.025171 16 1 0 1.061747 -1.263930 -0.342008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075644 0.000000 3 C 1.388549 2.116704 0.000000 4 H 2.151745 2.450220 1.072226 0.000000 5 H 2.150126 3.079300 1.073983 1.834422 0.000000 6 C 1.388549 2.116704 2.455497 3.421302 2.735712 7 H 2.151745 2.450220 3.421302 4.298778 3.801062 8 H 2.150126 3.079300 2.735712 3.801062 2.578166 9 C 3.382737 4.414833 2.807874 3.618943 1.908833 10 H 4.345871 5.402579 3.727318 4.494027 2.720717 11 C 2.890079 3.885941 2.938711 3.934758 2.417444 12 H 3.651784 4.612559 3.888796 4.923903 3.354605 13 H 2.172438 3.037126 2.565553 3.529235 2.457152 14 C 3.287500 4.175849 2.266544 2.720408 1.470303 15 H 4.199239 5.036599 2.999578 3.177483 2.192479 16 H 2.701340 3.417319 1.705423 1.992502 1.473567 6 7 8 9 10 6 C 0.000000 7 H 1.072226 0.000000 8 H 1.073983 1.834422 0.000000 9 C 3.247683 4.214179 2.537712 0.000000 10 H 4.087594 5.012520 3.218460 1.075644 0.000000 11 C 2.276512 3.071861 1.489292 1.388549 2.116704 12 H 2.687740 3.227477 1.720461 2.151745 2.450220 13 H 1.635786 2.370000 1.391469 2.150126 3.079300 14 C 3.705904 4.738174 3.344809 1.388549 2.116704 15 H 4.711087 5.761930 4.320082 2.151745 2.450220 16 H 3.413825 4.391014 3.369576 2.150126 3.079300 11 12 13 14 15 11 C 0.000000 12 H 1.072226 0.000000 13 H 1.073983 1.834422 0.000000 14 C 2.455497 3.421302 2.735712 0.000000 15 H 3.421302 4.298778 3.801062 1.072226 0.000000 16 H 2.735712 3.801062 2.578166 1.073983 1.834422 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 1.618098 -0.552961 0.050645 2 1 0 2.510110 -1.036952 0.407124 3 6 0 0.509698 -1.347238 -0.211347 4 1 0 0.535829 -2.409116 -0.065061 5 1 0 -0.407985 -0.919042 -0.569045 6 6 0 1.650730 0.825011 -0.117276 7 1 0 2.533406 1.393785 0.099628 8 1 0 0.790050 1.361725 -0.470274 9 6 0 -1.582851 0.523781 -0.142905 10 1 0 -2.390618 0.938028 -0.719899 11 6 0 -0.536471 1.366945 0.206708 12 1 0 -0.528109 2.398422 -0.085955 13 1 0 0.296674 1.008613 0.781955 14 6 0 -1.655063 -0.818966 0.203336 15 1 0 -2.486401 -1.428397 -0.091858 16 1 0 -0.877800 -1.286500 0.778415 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3327138 3.0587334 2.0122542 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 226.9710814328 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724133. 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) = -231.324130038 A.U. after 18 cycles NFock= 18 Conv=0.68D-08 -V/T= 1.9984 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700328. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-02 1.18D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-03 2.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.10D-05 2.06D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.80D-07 1.33D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-09 7.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-11 5.87D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.74D-14 3.42D-08. 1 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 304 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18765 -11.17856 -11.17785 -11.17593 -11.17074 Alpha occ. eigenvalues -- -11.16181 -1.12945 -1.05550 -1.00222 -0.88430 Alpha occ. eigenvalues -- -0.83847 -0.71934 -0.68679 -0.67249 -0.63362 Alpha occ. eigenvalues -- -0.57509 -0.56212 -0.54546 -0.52795 -0.52190 Alpha occ. eigenvalues -- -0.41299 -0.33243 -0.21381 Alpha virt. eigenvalues -- 0.02487 0.19767 0.23943 0.27171 0.28767 Alpha virt. eigenvalues -- 0.33969 0.34838 0.35789 0.37049 0.38727 Alpha virt. eigenvalues -- 0.38969 0.42974 0.44473 0.50796 0.56840 Alpha virt. eigenvalues -- 0.57874 0.63222 0.83948 0.88429 0.90904 Alpha virt. eigenvalues -- 0.95275 1.01018 1.02279 1.04054 1.05422 Alpha virt. eigenvalues -- 1.06179 1.07114 1.12261 1.13451 1.20056 Alpha virt. eigenvalues -- 1.20733 1.24266 1.28377 1.30082 1.32691 Alpha virt. eigenvalues -- 1.34359 1.36528 1.36853 1.41755 1.44056 Alpha virt. eigenvalues -- 1.45428 1.62014 1.64243 1.68479 1.72006 Alpha virt. eigenvalues -- 1.79142 1.90334 1.99399 2.05530 2.21058 Alpha virt. eigenvalues -- 2.25824 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.247459 0.404735 0.409240 -0.041888 -0.051508 0.423314 2 H 0.404735 0.436484 -0.037410 -0.001769 0.001835 -0.036320 3 C 0.409240 -0.037410 5.637460 0.388492 0.408286 -0.095481 4 H -0.041888 -0.001769 0.388492 0.447649 -0.018824 0.002234 5 H -0.051508 0.001835 0.408286 -0.018824 0.486976 0.001867 6 C 0.423314 -0.036320 -0.095481 0.002234 0.001867 5.598108 7 H -0.043916 -0.001880 0.002363 -0.000022 0.000010 0.384632 8 H -0.052974 0.001764 0.005185 -0.000041 0.001183 0.420047 9 C 0.006693 -0.000069 -0.052000 0.001589 -0.045889 -0.005042 10 H -0.000024 0.000000 0.000039 -0.000007 -0.000544 -0.000162 11 C -0.026983 -0.000168 -0.017270 0.000303 -0.002302 -0.073133 12 H 0.001435 -0.000007 0.000089 -0.000003 0.000021 -0.009607 13 H -0.011394 -0.000408 -0.001062 -0.000010 -0.000871 -0.062356 14 C -0.003172 -0.000155 -0.049918 -0.005211 -0.080538 -0.000953 15 H 0.000081 0.000001 0.002809 -0.000208 0.002872 0.000010 16 H 0.000099 -0.000334 -0.060362 0.001281 -0.066121 -0.000509 7 8 9 10 11 12 1 C -0.043916 -0.052974 0.006693 -0.000024 -0.026983 0.001435 2 H -0.001880 0.001764 -0.000069 0.000000 -0.000168 -0.000007 3 C 0.002363 0.005185 -0.052000 0.000039 -0.017270 0.000089 4 H -0.000022 -0.000041 0.001589 -0.000007 0.000303 -0.000003 5 H 0.000010 0.001183 -0.045889 -0.000544 -0.002302 0.000021 6 C 0.384632 0.420047 -0.005042 -0.000162 -0.073133 -0.009607 7 H 0.438764 -0.020673 0.000132 0.000001 0.003520 -0.000119 8 H -0.020673 0.500326 -0.004604 -0.000398 -0.108548 -0.001951 9 C 0.000132 -0.004604 5.310751 0.407202 0.438293 -0.040130 10 H 0.000001 -0.000398 0.407202 0.427671 -0.034736 -0.001270 11 C 0.003520 -0.108548 0.438293 -0.034736 5.679051 0.387155 12 H -0.000119 -0.001951 -0.040130 -0.001270 0.387155 0.433631 13 H 0.003812 -0.082580 -0.048577 0.001648 0.419908 -0.015388 14 C 0.000002 -0.000088 0.405725 -0.035058 -0.103077 0.002145 15 H 0.000000 -0.000001 -0.045037 -0.001727 0.002228 -0.000025 16 H 0.000003 -0.000301 -0.046603 0.001542 0.005156 -0.000010 13 14 15 16 1 C -0.011394 -0.003172 0.000081 0.000099 2 H -0.000408 -0.000155 0.000001 -0.000334 3 C -0.001062 -0.049918 0.002809 -0.060362 4 H -0.000010 -0.005211 -0.000208 0.001281 5 H -0.000871 -0.080538 0.002872 -0.066121 6 C -0.062356 -0.000953 0.000010 -0.000509 7 H 0.003812 0.000002 0.000000 0.000003 8 H -0.082580 -0.000088 -0.000001 -0.000301 9 C -0.048577 0.405725 -0.045037 -0.046603 10 H 0.001648 -0.035058 -0.001727 0.001542 11 C 0.419908 -0.103077 0.002228 0.005156 12 H -0.015388 0.002145 -0.000025 -0.000010 13 H 0.462647 0.002289 0.000008 0.001421 14 C 0.002289 5.649741 0.386864 0.408417 15 H 0.000008 0.386864 0.420426 -0.017454 16 H 0.001421 0.408417 -0.017454 0.457266 Mulliken charges: 1 1 C -0.261195 2 H 0.233703 3 C -0.540459 4 H 0.226436 5 H 0.363547 6 C -0.546648 7 H 0.233374 8 H 0.343655 9 C -0.282434 10 H 0.235825 11 C -0.569395 12 H 0.244034 13 H 0.330912 14 C -0.577012 15 H 0.249151 16 H 0.316508 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027493 3 C 0.049524 6 C 0.030381 9 C -0.046610 11 C 0.005551 14 C -0.011353 APT charges: 1 1 C -0.641286 2 H 0.630335 3 C -0.832162 4 H 0.566663 5 H 0.380173 6 C -0.967163 7 H 0.666064 8 H 0.269271 9 C -0.669204 10 H 0.618544 11 C -0.844246 12 H 0.566108 13 H 0.332596 14 C -1.013329 15 H 0.677498 16 H 0.260137 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010951 3 C 0.114674 6 C -0.031828 9 C -0.050660 11 C 0.054459 14 C -0.075694 Electronic spatial extent (au): = 636.6226 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1577 Y= -0.0414 Z= 0.1471 Tot= 0.2196 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8263 YY= -35.3613 ZZ= -44.9887 XY= 1.9293 XZ= 4.7811 YZ= -2.0217 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5658 YY= 4.0308 ZZ= -5.5966 XY= 1.9293 XZ= 4.7811 YZ= -2.0217 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2626 YYY= 0.3962 ZZZ= 0.3595 XYY= 0.0700 XXY= -2.2432 XXZ= -1.8832 XZZ= -1.0067 YZZ= 0.2799 YYZ= -0.4506 XYZ= 1.0476 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -470.4357 YYYY= -286.6344 ZZZZ= -65.3008 XXXY= 9.8438 XXXZ= 25.6834 YYYX= 3.5849 YYYZ= -8.6951 ZZZX= 6.8497 ZZZY= -3.2098 XXYY= -125.9446 XXZZ= -106.0443 YYZZ= -70.0069 XXYZ= -2.6910 YYXZ= 7.4645 ZZXY= 0.0069 N-N= 2.269710814328D+02 E-N=-9.915540598115D+02 KE= 2.316965874645D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.516 5.238 83.139 -2.033 -1.612 26.317 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007484241 -0.003412711 -0.008618768 2 1 -0.001904853 -0.006169197 -0.000332051 3 6 0.010351508 0.058989063 0.036426764 4 1 0.000791559 0.000761749 -0.000742845 5 1 0.024525450 0.083787393 0.041742167 6 6 0.025696765 0.056318353 0.040993154 7 1 -0.005492545 -0.014502498 -0.000076938 8 1 0.007371425 0.087350633 0.035955409 9 6 -0.024711752 -0.009399666 -0.004474533 10 1 0.002065163 0.005231347 0.002447266 11 6 0.009542802 -0.071056789 -0.052516022 12 1 -0.001959073 -0.004806798 -0.001934209 13 1 -0.014709315 -0.073070719 -0.040185343 14 6 -0.020571033 -0.056214236 -0.028056530 15 1 0.004772667 0.012409864 0.004456382 16 1 -0.008284525 -0.066215788 -0.025083902 ------------------------------------------------------------------- Cartesian Forces: Max 0.087350633 RMS 0.033757450 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070757823 RMS 0.018949397 Search for a local minimum. Step number 1 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01488 -0.00167 0.00387 0.00712 0.01041 Eigenvalues --- 0.01606 0.01633 0.02097 0.02437 0.02553 Eigenvalues --- 0.02916 0.03577 0.03686 0.05043 0.05821 Eigenvalues --- 0.08087 0.08998 0.09361 0.09574 0.11027 Eigenvalues --- 0.11980 0.13247 0.13558 0.15065 0.16155 Eigenvalues --- 0.19229 0.20601 0.24884 0.30563 0.34453 Eigenvalues --- 0.35596 0.38870 0.39096 0.40176 0.40214 Eigenvalues --- 0.40261 0.40415 0.44086 0.46710 0.55309 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.05994702D-01 EMin=-1.48783932D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.365 Iteration 1 RMS(Cart)= 0.05053583 RMS(Int)= 0.00275049 Iteration 2 RMS(Cart)= 0.00242494 RMS(Int)= 0.00116050 Iteration 3 RMS(Cart)= 0.00000650 RMS(Int)= 0.00116049 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00116049 Iteration 1 RMS(Cart)= 0.00007003 RMS(Int)= 0.00004751 Iteration 2 RMS(Cart)= 0.00002446 RMS(Int)= 0.00005265 Iteration 3 RMS(Cart)= 0.00000870 RMS(Int)= 0.00005664 Iteration 4 RMS(Cart)= 0.00000317 RMS(Int)= 0.00005831 Iteration 5 RMS(Cart)= 0.00000119 RMS(Int)= 0.00005895 Iteration 6 RMS(Cart)= 0.00000047 RMS(Int)= 0.00005919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 -0.00025 0.00000 0.00156 0.00156 2.03423 R2 2.62398 -0.01049 0.00000 0.02950 0.03007 2.65405 R3 2.62398 -0.00647 0.00000 -0.04105 -0.04047 2.58350 R4 2.02621 0.00028 0.00000 -0.00394 -0.00394 2.02227 R5 2.02953 -0.01445 0.00000 0.01055 0.01103 2.04056 R6 4.28315 0.03979 0.00000 0.00000 0.00000 4.28315 R7 2.77847 0.04909 0.00000 0.01545 0.01476 2.79323 R8 2.78464 0.05539 0.00000 0.16512 0.16774 2.95238 R9 2.02621 0.00165 0.00000 0.00304 0.00304 2.02925 R10 2.02953 0.00130 0.00000 -0.05258 -0.05172 1.97781 R11 4.30198 0.05180 0.00000 0.00000 0.00000 4.30198 R12 2.81435 0.05103 0.00000 0.05938 0.05922 2.87358 R13 2.62950 0.07076 0.00000 0.09611 0.09557 2.72506 R14 2.03267 -0.00108 0.00000 -0.00167 -0.00167 2.03100 R15 2.62398 -0.01905 0.00000 -0.05535 -0.05577 2.56820 R16 2.62398 0.00729 0.00000 0.04463 0.04383 2.66781 R17 2.02621 0.00064 0.00000 0.00171 0.00171 2.02792 R18 2.02953 -0.03130 0.00000 -0.03037 -0.03000 1.99954 R19 2.02621 -0.00007 0.00000 -0.00263 -0.00263 2.02359 R20 2.02953 -0.01697 0.00000 0.00049 0.00017 2.02970 A1 2.05682 -0.00035 0.00000 -0.03753 -0.03817 2.01865 A2 2.05682 -0.00110 0.00000 -0.00925 -0.00990 2.04692 A3 2.16954 0.00145 0.00000 0.04678 0.04807 2.21761 A4 2.11917 0.00919 0.00000 0.02522 0.02447 2.14364 A5 2.11396 -0.01650 0.00000 -0.04360 -0.04327 2.07069 A6 2.05005 0.00731 0.00000 0.01837 0.01753 2.06758 A7 2.18574 0.00631 0.00000 -0.02157 -0.02102 2.16472 A8 1.43887 0.02758 0.00000 0.00381 0.00615 1.44502 A9 2.11917 -0.00751 0.00000 -0.04147 -0.04220 2.07697 A10 2.11396 0.01714 0.00000 0.05206 0.05247 2.16643 A11 2.05005 -0.00964 0.00000 -0.01059 -0.01143 2.03862 A12 2.17262 0.00337 0.00000 -0.00952 -0.01036 2.16226 A13 1.43189 0.03630 0.00000 0.03607 0.03569 1.46759 A14 2.05682 0.00150 0.00000 0.02945 0.03008 2.08690 A15 2.05682 0.00100 0.00000 -0.00028 0.00027 2.05710 A16 2.16954 -0.00250 0.00000 -0.02917 -0.03063 2.13891 A17 2.15872 -0.03129 0.00000 -0.00520 -0.00695 2.15177 A18 1.44280 0.01181 0.00000 -0.02226 -0.02083 1.42197 A19 2.11917 0.00192 0.00000 -0.00418 -0.00466 2.11451 A20 2.11396 0.00261 0.00000 0.00636 0.00753 2.12149 A21 2.05005 -0.00453 0.00000 -0.00218 -0.00287 2.04718 A22 1.46130 0.02084 0.00000 0.04672 0.04900 1.51030 A23 2.06498 -0.02619 0.00000 -0.13821 -0.13928 1.92570 A24 2.11917 -0.00448 0.00000 0.02003 0.02089 2.14006 A25 2.11396 0.00559 0.00000 -0.01746 -0.02067 2.09329 A26 2.05005 -0.00111 0.00000 -0.00257 -0.00029 2.04975 D1 0.00000 0.00629 0.00000 0.07165 0.07098 0.07098 D2 -3.14159 -0.00083 0.00000 0.01655 0.01600 -3.12559 D3 -3.14159 0.00781 0.00000 0.06714 0.06655 -3.07504 D4 0.00000 0.00068 0.00000 0.01204 0.01157 0.01157 D5 0.00000 0.00490 0.00000 0.06211 0.06110 0.06110 D6 -3.14159 0.01216 0.00000 0.00758 0.00740 -3.13419 D7 -3.14159 0.00338 0.00000 0.06661 0.06559 -3.07600 D8 0.00000 0.01064 0.00000 0.01209 0.01189 0.01189 D9 -1.92240 0.01109 0.00000 0.08922 0.09041 -1.83199 D10 -1.92281 0.01890 0.00000 0.11862 0.11528 -1.80753 D11 1.21919 0.00424 0.00000 0.03623 0.03786 1.25705 D12 1.21878 0.01205 0.00000 0.06563 0.06273 1.28151 D13 2.21439 0.00016 0.00000 -0.03879 -0.03746 2.17692 D14 -1.93173 0.00128 0.00000 -0.01842 -0.01724 -1.94897 D15 1.02711 0.00563 0.00000 -0.04381 -0.04386 0.98324 D16 1.21235 0.01668 0.00000 0.00460 0.00300 1.21534 D17 -2.11449 0.01261 0.00000 -0.09625 -0.09649 -2.21097 D18 -1.92925 0.02366 0.00000 -0.04783 -0.04962 -1.97887 D19 -1.67186 0.00260 0.00000 0.05603 0.05581 -1.61605 D20 2.46309 0.00061 0.00000 0.07849 0.07779 2.54088 D21 -1.80022 0.00808 0.00000 0.05112 0.04983 -1.75039 D22 0.00000 0.00211 0.00000 0.01167 0.01116 0.01116 D23 -3.14159 -0.00731 0.00000 0.00895 0.00832 -3.13327 D24 1.34137 0.00542 0.00000 0.02551 0.02386 1.36524 D25 3.14159 -0.00055 0.00000 -0.01395 -0.01480 3.12680 D26 0.00000 -0.00997 0.00000 -0.01667 -0.01764 -0.01764 D27 2.08518 -0.01901 0.00000 -0.10298 -0.10329 1.98189 D28 0.00000 -0.00014 0.00000 0.02751 0.02718 0.02718 D29 3.14159 0.01119 0.00000 0.04286 0.04102 -3.10057 D30 -1.05641 -0.01635 0.00000 -0.07736 -0.07775 -1.13416 D31 3.14159 0.00252 0.00000 0.05313 0.05272 -3.08887 D32 0.00000 0.01385 0.00000 0.06848 0.06656 0.06656 Item Value Threshold Converged? Maximum Force 0.067460 0.000450 NO RMS Force 0.016790 0.000300 NO Maximum Displacement 0.166534 0.001800 NO RMS Displacement 0.051550 0.001200 NO Predicted change in Energy=-3.687552D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077436 0.395738 1.436121 2 1 0 0.091084 0.339785 2.497844 3 6 0 1.048033 0.163785 0.628636 4 1 0 2.000348 -0.117205 1.027813 5 1 0 0.936693 0.222933 -0.443798 6 6 0 -1.346109 0.685998 1.017476 7 1 0 -2.100254 0.900313 1.751271 8 1 0 -1.630404 0.760221 0.012952 9 6 0 -0.338765 -0.448665 -1.803087 10 1 0 -0.390488 -0.111077 -2.822138 11 6 0 -1.436171 -0.350333 -1.007471 12 1 0 -2.358983 0.049823 -1.381499 13 1 0 -1.418091 -0.666066 0.002274 14 6 0 0.894409 -0.953879 -1.337185 15 1 0 1.772399 -0.988145 -1.949270 16 1 0 0.973621 -1.335254 -0.336230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076469 0.000000 3 C 1.404463 2.107289 0.000000 4 H 2.178763 2.452574 1.070140 0.000000 5 H 2.142992 3.063000 1.079819 1.847348 0.000000 6 C 1.367131 2.092099 2.481093 3.441513 2.749715 7 H 2.108485 2.381917 3.422645 4.286452 3.807915 8 H 2.137748 3.052045 2.812264 3.870681 2.662195 9 C 3.357645 4.393681 2.865585 3.687182 1.981288 10 H 4.299725 5.360728 3.748697 4.531915 2.743989 11 C 2.893774 3.885358 3.018681 4.000799 2.505363 12 H 3.641991 4.597414 3.957448 4.983618 3.430850 13 H 2.231748 3.084999 2.676331 3.610914 2.556228 14 C 3.233755 4.126299 2.266544 2.741594 1.478112 15 H 4.098523 4.936299 2.915004 3.110229 2.105127 16 H 2.691148 3.408313 1.784270 2.097241 1.562332 6 7 8 9 10 6 C 0.000000 7 H 1.073835 0.000000 8 H 1.046614 1.806139 0.000000 9 C 3.202776 4.189994 2.535297 0.000000 10 H 4.036233 4.986209 3.214699 1.074758 0.000000 11 C 2.276511 3.100932 1.520631 1.359035 2.108012 12 H 2.680618 3.256459 1.726264 2.123089 2.444648 13 H 1.692304 2.444971 1.442041 2.114600 3.056351 14 C 3.640542 4.684506 3.337017 1.411745 2.136904 15 H 4.618379 5.679588 4.299554 2.183900 2.491831 16 H 3.361417 4.336373 3.360638 2.158719 3.088550 11 12 13 14 15 11 C 0.000000 12 H 1.073128 0.000000 13 H 1.058110 1.820056 0.000000 14 C 2.429935 3.404988 2.687869 0.000000 15 H 3.404220 4.297448 3.753862 1.070836 0.000000 16 H 2.688444 3.757297 2.506528 1.074073 1.833148 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 1.616648 -0.478982 0.044038 2 1 0 2.532648 -0.914974 0.404095 3 6 0 0.574379 -1.383257 -0.217647 4 1 0 0.650370 -2.430917 -0.013115 5 1 0 -0.361549 -0.999155 -0.595158 6 6 0 1.588668 0.878675 -0.114177 7 1 0 2.484037 1.442671 0.068423 8 1 0 0.754275 1.413576 -0.450433 9 6 0 -1.590489 0.493403 -0.162167 10 1 0 -2.389999 0.838242 -0.792227 11 6 0 -0.612326 1.358586 0.214170 12 1 0 -0.628618 2.385031 -0.098480 13 1 0 0.193138 1.050898 0.827484 14 6 0 -1.589138 -0.866366 0.217374 15 1 0 -2.333539 -1.559707 -0.117041 16 1 0 -0.827217 -1.238014 0.876909 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1879780 3.1183686 2.0252486 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 226.8964310323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 0.003768 0.001093 -0.019526 Ang= 2.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724118. 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) = -231.360038264 A.U. after 17 cycles NFock= 17 Conv=0.40D-08 -V/T= 1.9986 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 -0.000221268 -0.004578208 -0.006017836 2 1 -0.001508638 -0.004327359 -0.000039491 3 6 0.004140361 0.039518529 0.017900230 4 1 0.000419441 -0.000526016 -0.000843759 5 1 0.030702346 0.073721227 0.024352086 6 6 0.019739105 0.054529906 0.060539966 7 1 -0.005585594 -0.011905778 -0.000097511 8 1 0.003577497 0.077272217 0.022192755 9 6 -0.012727945 -0.009620008 -0.007130521 10 1 0.001824566 0.005102405 0.002484530 11 6 0.001723864 -0.067490956 -0.063611598 12 1 -0.001662608 -0.004094126 -0.001625609 13 1 -0.011128127 -0.063113863 -0.027428893 14 6 -0.023234898 -0.037866530 -0.004251184 15 1 0.003281564 0.010815726 0.004010935 16 1 -0.009339665 -0.057437167 -0.020434101 ------------------------------------------------------------------- Cartesian Forces: Max 0.077272217 RMS 0.029718529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061488442 RMS 0.015991313 Search for a local minimum. Step number 2 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.59D-02 DEPred=-3.69D-02 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 4.36D-01 DXNew= 5.0454D-01 1.3082D+00 Trust test= 9.74D-01 RLast= 4.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.550 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.81870. Iteration 1 RMS(Cart)= 0.08932601 RMS(Int)= 0.01135175 Iteration 2 RMS(Cart)= 0.01113054 RMS(Int)= 0.00570398 Iteration 3 RMS(Cart)= 0.00017705 RMS(Int)= 0.00570210 Iteration 4 RMS(Cart)= 0.00000175 RMS(Int)= 0.00570210 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00570210 Iteration 1 RMS(Cart)= 0.00034147 RMS(Int)= 0.00025479 Iteration 2 RMS(Cart)= 0.00012918 RMS(Int)= 0.00028318 Iteration 3 RMS(Cart)= 0.00005080 RMS(Int)= 0.00030758 Iteration 4 RMS(Cart)= 0.00002071 RMS(Int)= 0.00031901 Iteration 5 RMS(Cart)= 0.00000870 RMS(Int)= 0.00032393 Iteration 6 RMS(Cart)= 0.00000373 RMS(Int)= 0.00032602 Iteration 7 RMS(Cart)= 0.00000162 RMS(Int)= 0.00032691 Iteration 8 RMS(Cart)= 0.00000071 RMS(Int)= 0.00032729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03423 -0.00005 0.00284 0.00000 0.00284 2.03707 R2 2.65405 -0.00727 0.05469 0.00000 0.05765 2.71170 R3 2.58350 -0.00130 -0.07361 0.00000 -0.07125 2.51225 R4 2.02227 0.00020 -0.00717 0.00000 -0.00717 2.01510 R5 2.04056 -0.01222 0.02006 0.00000 0.02150 2.06206 R6 4.28315 0.02267 0.00000 0.00000 0.00000 4.28315 R7 2.79323 0.03448 0.02684 0.00000 0.02458 2.81780 R8 2.95238 0.04988 0.30507 0.00000 0.31602 3.26839 R9 2.02925 0.00148 0.00553 0.00000 0.00553 2.03478 R10 1.97781 0.01383 -0.09406 0.00000 -0.08945 1.88836 R11 4.30198 0.05694 0.00000 0.00000 0.00000 4.30198 R12 2.87358 0.04604 0.10771 0.00000 0.10703 2.98061 R13 2.72506 0.06149 0.17381 0.00000 0.17061 2.89567 R14 2.03100 -0.00084 -0.00304 0.00000 -0.00304 2.02796 R15 2.56820 -0.00932 -0.10143 0.00000 -0.10320 2.46500 R16 2.66781 0.00397 0.07972 0.00000 0.07596 2.74377 R17 2.02792 0.00047 0.00310 0.00000 0.00310 2.03102 R18 1.99954 -0.01930 -0.05455 0.00000 -0.05172 1.94781 R19 2.02359 0.00005 -0.00478 0.00000 -0.00478 2.01881 R20 2.02970 -0.01488 0.00031 0.00000 -0.00203 2.02767 A1 2.01865 -0.00017 -0.06943 0.00000 -0.07243 1.94622 A2 2.04692 -0.00123 -0.01801 0.00000 -0.02110 2.02582 A3 2.21761 0.00140 0.08742 0.00000 0.09348 2.31109 A4 2.14364 0.00465 0.04450 0.00000 0.04069 2.18433 A5 2.07069 -0.00842 -0.07869 0.00000 -0.07611 1.99459 A6 2.06758 0.00350 0.03189 0.00000 0.02649 2.09407 A7 2.16472 0.00116 -0.03824 0.00000 -0.03592 2.12880 A8 1.44502 0.01831 0.01119 0.00000 0.02169 1.46671 A9 2.07697 -0.00308 -0.07676 0.00000 -0.07906 1.99790 A10 2.16643 0.00936 0.09542 0.00000 0.09638 2.26281 A11 2.03862 -0.00598 -0.02079 0.00000 -0.02458 2.01404 A12 2.16226 0.00262 -0.01884 0.00000 -0.02331 2.13895 A13 1.46759 0.02763 0.06492 0.00000 0.06252 1.53010 A14 2.08690 0.00154 0.05470 0.00000 0.05757 2.14447 A15 2.05710 0.00112 0.00050 0.00000 0.00225 2.05934 A16 2.13891 -0.00271 -0.05571 0.00000 -0.06190 2.07701 A17 2.15177 -0.02744 -0.01265 0.00000 -0.02094 2.13083 A18 1.42197 0.01119 -0.03789 0.00000 -0.03073 1.39124 A19 2.11451 0.00144 -0.00848 0.00000 -0.01145 2.10306 A20 2.12149 0.00333 0.01369 0.00000 0.01981 2.14130 A21 2.04718 -0.00479 -0.00521 0.00000 -0.00839 2.03879 A22 1.51030 0.01704 0.08912 0.00000 0.09860 1.60890 A23 1.92570 -0.02390 -0.25331 0.00000 -0.25752 1.66818 A24 2.14006 -0.00344 0.03799 0.00000 0.04223 2.18229 A25 2.09329 0.00382 -0.03760 0.00000 -0.05061 2.04268 A26 2.04975 -0.00050 -0.00053 0.00000 0.00807 2.05783 D1 0.07098 0.00576 0.12909 0.00000 0.12487 0.19585 D2 -3.12559 -0.00004 0.02910 0.00000 0.02597 -3.09962 D3 -3.07504 0.00695 0.12103 0.00000 0.11697 -2.95808 D4 0.01157 0.00115 0.02104 0.00000 0.01807 0.02964 D5 0.06110 0.00367 0.11112 0.00000 0.10563 0.16673 D6 -3.13419 0.01021 0.01346 0.00000 0.01188 -3.12232 D7 -3.07600 0.00246 0.11929 0.00000 0.11391 -2.96209 D8 0.01189 0.00900 0.02162 0.00000 0.02016 0.03205 D9 -1.83199 0.00939 0.16443 0.00000 0.16922 -1.66277 D10 -1.80753 0.01389 0.20966 0.00000 0.19084 -1.61669 D11 1.25705 0.00391 0.06885 0.00000 0.07659 1.33364 D12 1.28151 0.00841 0.11409 0.00000 0.09821 1.37972 D13 2.17692 0.00077 -0.06813 0.00000 -0.06089 2.11604 D14 -1.94897 -0.00019 -0.03135 0.00000 -0.02746 -1.97643 D15 0.98324 0.00436 -0.07978 0.00000 -0.08018 0.90307 D16 1.21534 0.01253 0.00545 0.00000 -0.00409 1.21126 D17 -2.21097 0.01085 -0.17548 0.00000 -0.17613 -2.38710 D18 -1.97887 0.01902 -0.09025 0.00000 -0.10004 -2.07891 D19 -1.61605 0.00342 0.10150 0.00000 0.09979 -1.51626 D20 2.54088 0.00040 0.14148 0.00000 0.13744 2.67833 D21 -1.75039 0.00491 0.09062 0.00000 0.08361 -1.66678 D22 0.01116 0.00143 0.02031 0.00000 0.01781 0.02898 D23 -3.13327 -0.00540 0.01514 0.00000 0.01214 -3.12113 D24 1.36524 0.00241 0.04340 0.00000 0.03425 1.39948 D25 3.12680 -0.00107 -0.02691 0.00000 -0.03155 3.09524 D26 -0.01764 -0.00790 -0.03208 0.00000 -0.03723 -0.05487 D27 1.98189 -0.01903 -0.18785 0.00000 -0.18987 1.79202 D28 0.02718 -0.00096 0.04943 0.00000 0.04796 0.07514 D29 -3.10057 0.01031 0.07461 0.00000 0.06480 -3.03578 D30 -1.13416 -0.01658 -0.14140 0.00000 -0.14377 -1.27793 D31 -3.08887 0.00149 0.09588 0.00000 0.09407 -2.99481 D32 0.06656 0.01276 0.12106 0.00000 0.11090 0.17746 Item Value Threshold Converged? Maximum Force 0.057427 0.000450 NO RMS Force 0.013544 0.000300 NO Maximum Displacement 0.320452 0.001800 NO RMS Displacement 0.096685 0.001200 NO Predicted change in Energy=-4.674510D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069299 0.418076 1.364497 2 1 0 0.088504 0.384631 2.430330 3 6 0 1.152675 0.199799 0.644583 4 1 0 2.066815 -0.140319 1.075587 5 1 0 1.052338 0.265326 -0.440011 6 6 0 -1.314535 0.657946 0.965473 7 1 0 -1.987112 0.950099 1.753953 8 1 0 -1.687399 0.717089 0.040253 9 6 0 -0.408633 -0.426020 -1.812644 10 1 0 -0.406765 -0.011762 -2.802610 11 6 0 -1.459597 -0.409217 -1.040174 12 1 0 -2.386737 0.007252 -1.389596 13 1 0 -1.453276 -0.792197 -0.083247 14 6 0 0.842534 -0.943143 -1.287960 15 1 0 1.786326 -0.886226 -1.785251 16 1 0 0.804045 -1.443363 -0.339475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077970 0.000000 3 C 1.434970 2.086986 0.000000 4 H 2.226714 2.454509 1.066348 0.000000 5 H 2.130176 3.030192 1.091195 1.868355 0.000000 6 C 1.329425 2.046711 2.529820 3.476043 2.780579 7 H 2.027988 2.255088 3.413490 4.252472 3.810597 8 H 2.112174 2.996135 2.949377 3.987629 2.817961 9 C 3.304825 4.348232 2.977800 3.814622 2.120499 10 H 4.202788 5.271250 3.789426 4.601688 2.790633 11 C 2.898238 3.882165 3.167533 4.121205 2.669273 12 H 3.622751 4.567391 4.086856 5.092448 3.577086 13 H 2.340111 3.174914 2.881800 3.762829 2.742943 14 C 3.117673 4.019605 2.266545 2.780242 1.491118 15 H 3.881425 4.718982 2.735883 2.969755 1.916894 16 H 2.670432 3.394905 1.946765 2.301068 1.729560 6 7 8 9 10 6 C 0.000000 7 H 1.076761 0.000000 8 H 0.999278 1.755246 0.000000 9 C 3.116661 4.135930 2.524910 0.000000 10 H 3.933320 4.917819 3.202049 1.073148 0.000000 11 C 2.276510 3.151691 1.577270 1.304422 2.091078 12 H 2.668215 3.306140 1.742817 2.068717 2.432542 13 H 1.794987 2.587641 1.532322 2.053333 3.016488 14 C 3.506336 4.565578 3.304706 1.451939 2.173104 15 H 4.423380 5.489708 4.239086 2.242852 2.570866 16 H 3.256804 4.231036 3.319494 2.162360 3.095574 11 12 13 14 15 11 C 0.000000 12 H 1.074770 0.000000 13 H 1.030739 1.793603 0.000000 14 C 2.376190 3.367754 2.597087 0.000000 15 H 3.364326 4.285942 3.660694 1.068308 0.000000 16 H 2.585442 3.658979 2.363296 1.072999 1.834542 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 1.610264 -0.287904 0.032535 2 1 0 2.577155 -0.596040 0.396119 3 6 0 0.759254 -1.415391 -0.219846 4 1 0 0.962266 -2.417662 0.082369 5 1 0 -0.218552 -1.156780 -0.629384 6 6 0 1.429365 1.021540 -0.108893 7 1 0 2.324028 1.610101 0.003317 8 1 0 0.620676 1.524482 -0.411595 9 6 0 -1.618555 0.377080 -0.200688 10 1 0 -2.392936 0.568340 -0.918601 11 6 0 -0.804706 1.302744 0.226293 12 1 0 -0.903535 2.316485 -0.116770 13 1 0 -0.050652 1.112203 0.902694 14 6 0 -1.419757 -0.992433 0.238676 15 1 0 -1.942191 -1.841602 -0.145062 16 1 0 -0.711454 -1.153343 1.028450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9723059 3.2304321 2.0530208 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 227.1874130982 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= 7.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998465 0.007337 0.002771 -0.054830 Ang= 6.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724105. 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) = -231.398635752 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 1.9983 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 0.041378421 -0.012024489 0.007176137 2 1 -0.001855238 -0.000005106 0.001031634 3 6 -0.025149922 0.019918500 -0.005917771 4 1 -0.000325780 -0.004573566 0.000260278 5 1 0.031017767 0.054672732 0.005731726 6 6 0.004949154 0.055109570 0.096968303 7 1 -0.008739363 -0.011143479 -0.000740230 8 1 -0.009812540 0.060914169 -0.020639857 9 6 0.045095043 -0.010535709 -0.022011820 10 1 -0.000052480 0.003701876 0.002237520 11 6 -0.041797906 -0.047281673 -0.063016702 12 1 -0.002091340 -0.004020320 -0.000412093 13 1 -0.007075623 -0.053729688 -0.000018681 14 6 -0.021585941 -0.009231139 0.022721196 15 1 -0.000444082 0.000143342 -0.003704575 16 1 -0.003510169 -0.041915020 -0.019665065 ------------------------------------------------------------------- Cartesian Forces: Max 0.096968303 RMS 0.029110773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064079499 RMS 0.014613527 Search for a local minimum. Step number 3 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03801 -0.00282 0.00386 0.00723 0.01055 Eigenvalues --- 0.01626 0.01701 0.02167 0.02246 0.02569 Eigenvalues --- 0.02904 0.03632 0.03808 0.04589 0.05475 Eigenvalues --- 0.07561 0.08890 0.09170 0.09472 0.10910 Eigenvalues --- 0.11955 0.12911 0.14760 0.15019 0.16124 Eigenvalues --- 0.18047 0.20805 0.25353 0.32305 0.33850 Eigenvalues --- 0.35622 0.38870 0.39102 0.40179 0.40255 Eigenvalues --- 0.40273 0.40410 0.44333 0.46762 0.57979 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.38820134D-02 EMin=-3.80069564D-02 Quartic linear search produced a step of 0.29567. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.525 Iteration 1 RMS(Cart)= 0.06856381 RMS(Int)= 0.01662387 Iteration 2 RMS(Cart)= 0.01612906 RMS(Int)= 0.00249215 Iteration 3 RMS(Cart)= 0.00025396 RMS(Int)= 0.00247720 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00247720 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00247720 Iteration 1 RMS(Cart)= 0.00028293 RMS(Int)= 0.00023703 Iteration 2 RMS(Cart)= 0.00012361 RMS(Int)= 0.00026454 Iteration 3 RMS(Cart)= 0.00005447 RMS(Int)= 0.00029114 Iteration 4 RMS(Cart)= 0.00002412 RMS(Int)= 0.00030492 Iteration 5 RMS(Cart)= 0.00001071 RMS(Int)= 0.00031135 Iteration 6 RMS(Cart)= 0.00000476 RMS(Int)= 0.00031426 Iteration 7 RMS(Cart)= 0.00000212 RMS(Int)= 0.00031556 Iteration 8 RMS(Cart)= 0.00000094 RMS(Int)= 0.00031614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03707 0.00075 0.00084 -0.00062 0.00022 2.03729 R2 2.71170 -0.01047 0.01705 -0.09806 -0.08074 2.63096 R3 2.51225 0.02634 -0.02107 0.07722 0.05569 2.56794 R4 2.01510 0.00128 -0.00212 0.00626 0.00414 2.01924 R5 2.06206 -0.00662 0.00636 -0.10073 -0.09519 1.96687 R6 4.28315 0.00455 0.00000 0.00000 0.00000 4.28315 R7 2.81780 0.01788 0.00727 0.13522 0.14317 2.96097 R8 3.26839 0.03942 0.09344 0.17814 0.27078 3.53917 R9 2.03478 0.00189 0.00164 0.00314 0.00477 2.03956 R10 1.88836 0.04666 -0.02645 0.04767 0.02436 1.91272 R11 4.30198 0.06408 0.00000 0.00000 0.00000 4.30198 R12 2.98061 0.02984 0.03165 0.04312 0.07400 3.05461 R13 2.89567 0.04660 0.05044 0.31433 0.36794 3.26361 R14 2.02796 -0.00064 -0.00090 -0.00184 -0.00274 2.02521 R15 2.46500 0.04030 -0.03051 0.10131 0.07065 2.53565 R16 2.74377 -0.00806 0.02246 -0.07855 -0.05577 2.68799 R17 2.03102 0.00038 0.00092 -0.00111 -0.00019 2.03083 R18 1.94781 0.00559 -0.01529 -0.00797 -0.02202 1.92580 R19 2.01881 0.00134 -0.00141 0.00560 0.00418 2.02299 R20 2.02767 -0.01593 -0.00060 -0.07180 -0.07260 1.95508 A1 1.94622 0.00398 -0.02142 0.05313 0.03245 1.97867 A2 2.02582 0.00005 -0.00624 -0.00802 -0.01353 2.01230 A3 2.31109 -0.00404 0.02764 -0.04501 -0.01887 2.29222 A4 2.18433 -0.00799 0.01203 -0.00325 0.00827 2.19260 A5 1.99459 0.01508 -0.02250 0.00437 -0.01855 1.97603 A6 2.09407 -0.00723 0.00783 0.00144 0.00870 2.10277 A7 2.12880 -0.00546 -0.01062 -0.03463 -0.04571 2.08309 A8 1.46671 0.00816 0.00641 0.02756 0.03123 1.49794 A9 1.99790 0.00806 -0.02338 0.03040 0.00803 2.00593 A10 2.26281 -0.00643 0.02850 0.03624 0.06102 2.32383 A11 2.01404 -0.00104 -0.00727 -0.05744 -0.06407 1.94996 A12 2.13895 -0.00137 -0.00689 -0.07142 -0.07636 2.06259 A13 1.53010 0.00944 0.01848 -0.02381 -0.00483 1.52527 A14 2.14447 -0.00264 0.01702 -0.04719 -0.03013 2.11434 A15 2.05934 -0.00087 0.00066 -0.00003 0.00068 2.06002 A16 2.07701 0.00347 -0.01830 0.04830 0.02956 2.10657 A17 2.13083 -0.01903 -0.00619 -0.15155 -0.16131 1.96952 A18 1.39124 0.00810 -0.00909 0.05721 0.04979 1.44103 A19 2.10306 0.00321 -0.00339 -0.00519 -0.01006 2.09300 A20 2.14130 0.00156 0.00586 0.00792 0.01863 2.15993 A21 2.03879 -0.00480 -0.00248 -0.00334 -0.01233 2.02646 A22 1.60890 0.00413 0.02915 0.01455 0.04356 1.65246 A23 1.66818 -0.00886 -0.07614 0.01809 -0.05764 1.61054 A24 2.18229 -0.00462 0.01249 -0.03492 -0.02298 2.15931 A25 2.04268 0.00516 -0.01496 0.04312 0.02464 2.06731 A26 2.05783 -0.00092 0.00239 -0.01085 -0.00943 2.04839 D1 0.19585 0.00315 0.03692 -0.02036 0.01598 0.21183 D2 -3.09962 0.00171 0.00768 -0.00101 0.00508 -3.09455 D3 -2.95808 0.00184 0.03458 -0.00950 0.02532 -2.93275 D4 0.02964 0.00040 0.00534 0.00985 0.01442 0.04406 D5 0.16673 0.00004 0.03123 -0.02905 0.00034 0.16707 D6 -3.12232 0.00525 0.00351 0.04603 0.04923 -3.07308 D7 -2.96209 0.00138 0.03368 -0.04062 -0.00939 -2.97148 D8 0.03205 0.00659 0.00596 0.03447 0.03950 0.07155 D9 -1.66277 0.00219 0.05003 -0.03076 0.02196 -1.64081 D10 -1.61669 -0.00042 0.05643 -0.06801 -0.01344 -1.63012 D11 1.33364 0.00062 0.02265 -0.01297 0.01180 1.34544 D12 1.37972 -0.00198 0.02904 -0.05022 -0.02359 1.35613 D13 2.11604 0.00151 -0.01800 -0.01330 -0.02813 2.08791 D14 -1.97643 -0.00359 -0.00812 -0.04437 -0.05284 -2.02927 D15 0.90307 0.00301 -0.02371 0.09558 0.07807 0.98114 D16 1.21126 0.01019 -0.00121 0.09301 0.08331 1.29457 D17 -2.38710 0.00889 -0.05208 0.17740 0.13044 -2.25666 D18 -2.07891 0.01606 -0.02958 0.17483 0.13568 -1.94323 D19 -1.51626 0.00714 0.02950 -0.08295 -0.04905 -1.56532 D20 2.67833 0.00114 0.04064 -0.08966 -0.04433 2.63399 D21 -1.66678 0.00085 0.02472 0.04689 0.06904 -1.59774 D22 0.02898 0.00131 0.00527 0.01904 0.02460 0.05358 D23 -3.12113 -0.00438 0.00359 -0.07001 -0.06403 3.09802 D24 1.39948 0.00030 0.01013 0.06425 0.07093 1.47041 D25 3.09524 0.00076 -0.00933 0.03640 0.02649 3.12173 D26 -0.05487 -0.00493 -0.01101 -0.05265 -0.06214 -0.11701 D27 1.79202 -0.01398 -0.05614 -0.01625 -0.07302 1.71900 D28 0.07514 -0.00538 0.01418 -0.04394 -0.02967 0.04547 D29 -3.03578 0.00974 0.01916 0.06062 0.08044 -2.95534 D30 -1.27793 -0.01336 -0.04251 -0.03057 -0.07346 -1.35139 D31 -2.99481 -0.00477 0.02781 -0.05825 -0.03011 -3.02492 D32 0.17746 0.01036 0.03279 0.04630 0.07999 0.25746 Item Value Threshold Converged? Maximum Force 0.043542 0.000450 NO RMS Force 0.011289 0.000300 NO Maximum Displacement 0.259609 0.001800 NO RMS Displacement 0.078735 0.001200 NO Predicted change in Energy=-5.661136D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002414 0.428658 1.354808 2 1 0 0.098722 0.351956 2.425396 3 6 0 1.191889 0.218548 0.670820 4 1 0 2.090575 -0.175194 1.094027 5 1 0 1.101134 0.336986 -0.359250 6 6 0 -1.254170 0.712705 0.908691 7 1 0 -1.960106 0.986328 1.677876 8 1 0 -1.657770 0.793153 -0.016035 9 6 0 -0.410750 -0.425530 -1.764520 10 1 0 -0.407338 0.038244 -2.730663 11 6 0 -1.525534 -0.467642 -1.018909 12 1 0 -2.446715 -0.075373 -1.409376 13 1 0 -1.583318 -0.929576 -0.112368 14 6 0 0.822629 -0.918017 -1.255082 15 1 0 1.758964 -0.815757 -1.763839 16 1 0 0.804087 -1.511517 -0.407866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078087 0.000000 3 C 1.392245 2.071558 0.000000 4 H 2.193911 2.453143 1.068537 0.000000 5 H 2.040641 2.959613 1.040821 1.831211 0.000000 6 C 1.358895 2.064183 2.506787 3.465549 2.701166 7 H 2.061049 2.280347 3.396869 4.254177 3.733994 8 H 2.179970 3.039820 2.987056 4.027409 2.817346 9 C 3.259843 4.291788 2.985660 3.806649 2.200456 10 H 4.124010 5.190323 3.762994 4.573115 2.826364 11 C 2.959354 3.895277 3.272679 4.198364 2.825236 12 H 3.724160 4.622482 4.201553 5.183048 3.722907 13 H 2.548855 3.303306 3.103764 3.939793 2.978492 14 C 3.050533 3.960151 2.266546 2.770881 1.566880 15 H 3.791699 4.655067 2.705351 2.947488 1.932467 16 H 2.742580 3.463733 2.075350 2.386732 1.872849 6 7 8 9 10 6 C 0.000000 7 H 1.079287 0.000000 8 H 1.012168 1.731490 0.000000 9 C 3.025391 4.030376 2.469301 0.000000 10 H 3.796962 4.769189 3.082640 1.071695 0.000000 11 C 2.276510 3.094435 1.616430 1.341809 2.106272 12 H 2.723356 3.300776 1.821585 2.096161 2.432646 13 H 1.961629 2.649081 1.727027 2.087722 3.029038 14 C 3.413833 4.469047 3.258177 1.422425 2.145832 15 H 4.307852 5.378140 4.161428 2.204526 2.521296 16 H 3.304074 4.269696 3.394964 2.120308 3.043797 11 12 13 14 15 11 C 0.000000 12 H 1.074670 0.000000 13 H 1.019087 1.776893 0.000000 14 C 2.402599 3.379714 2.663552 0.000000 15 H 3.385857 4.285038 3.729767 1.070521 0.000000 16 H 2.624916 3.692323 2.475011 1.034583 1.798481 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 1.619811 -0.157087 0.051706 2 1 0 2.593934 -0.299588 0.491080 3 6 0 0.945162 -1.349822 -0.194421 4 1 0 1.227459 -2.312140 0.174396 5 1 0 0.024167 -1.211927 -0.659244 6 6 0 1.265257 1.136298 -0.167478 7 1 0 2.058040 1.855256 -0.028005 8 1 0 0.418693 1.573605 -0.508912 9 6 0 -1.609549 0.195159 -0.219831 10 1 0 -2.343726 0.294465 -0.994204 11 6 0 -0.965523 1.266749 0.267382 12 1 0 -1.218546 2.250090 -0.084663 13 1 0 -0.288033 1.223058 1.027407 14 6 0 -1.271471 -1.115750 0.216646 15 1 0 -1.678781 -2.008265 -0.211760 16 1 0 -0.695330 -1.217840 1.069875 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8383321 3.2951775 2.0726547 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 226.8308069163 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998481 0.005440 0.004785 -0.054613 Ang= 6.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724089. 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) = -231.441964276 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.9987 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 0.006280691 -0.003746711 0.011668503 2 1 -0.003334244 -0.000242674 0.001035909 3 6 -0.012734204 0.005787105 0.008147178 4 1 -0.001170372 -0.000890387 0.001827381 5 1 0.030279714 0.051832301 -0.019992028 6 6 0.011708587 0.038527989 0.079543609 7 1 -0.005895230 -0.014853126 0.000803865 8 1 0.004873679 0.054535631 -0.026007182 9 6 0.019653286 -0.011466324 -0.003494979 10 1 -0.000698567 0.004985490 0.001533507 11 6 -0.016917537 -0.030813032 -0.068568355 12 1 -0.001009946 -0.001355305 -0.000069009 13 1 -0.006068110 -0.047741398 0.020270814 14 6 -0.021321043 -0.001045141 -0.010360497 15 1 -0.001703562 -0.000570218 -0.003934672 16 1 -0.001943141 -0.042944200 0.007595954 ------------------------------------------------------------------- Cartesian Forces: Max 0.079543609 RMS 0.024179729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047920971 RMS 0.010892338 Search for a local minimum. Step number 4 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.33D-02 DEPred=-5.66D-02 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 6.57D-01 DXNew= 8.4853D-01 1.9707D+00 Trust test= 7.65D-01 RLast= 6.57D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00273 0.00381 0.00716 0.01002 0.01487 Eigenvalues --- 0.01628 0.02123 0.02383 0.02540 0.02868 Eigenvalues --- 0.03420 0.03603 0.04207 0.05919 0.07855 Eigenvalues --- 0.08797 0.09125 0.09820 0.11058 0.11927 Eigenvalues --- 0.13208 0.14631 0.15018 0.15702 0.17739 Eigenvalues --- 0.20589 0.23611 0.26030 0.32731 0.34682 Eigenvalues --- 0.38810 0.38961 0.39888 0.40180 0.40255 Eigenvalues --- 0.40407 0.40938 0.44644 0.47358 0.68325 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.81418015D-02 EMin=-2.73121370D-03 Quartic linear search produced a step of 1.32292. Iteration 1 RMS(Cart)= 0.14279743 RMS(Int)= 0.09180007 Iteration 2 RMS(Cart)= 0.06208310 RMS(Int)= 0.03649105 Iteration 3 RMS(Cart)= 0.02893212 RMS(Int)= 0.01247145 Iteration 4 RMS(Cart)= 0.00402512 RMS(Int)= 0.01176146 Iteration 5 RMS(Cart)= 0.00002449 RMS(Int)= 0.01176144 Iteration 6 RMS(Cart)= 0.00000035 RMS(Int)= 0.01176144 Iteration 1 RMS(Cart)= 0.00324208 RMS(Int)= 0.00202554 Iteration 2 RMS(Cart)= 0.00112129 RMS(Int)= 0.00224410 Iteration 3 RMS(Cart)= 0.00041428 RMS(Int)= 0.00242288 Iteration 4 RMS(Cart)= 0.00016515 RMS(Int)= 0.00250446 Iteration 5 RMS(Cart)= 0.00007024 RMS(Int)= 0.00253955 Iteration 6 RMS(Cart)= 0.00003117 RMS(Int)= 0.00255467 Iteration 7 RMS(Cart)= 0.00001415 RMS(Int)= 0.00256126 Iteration 8 RMS(Cart)= 0.00000650 RMS(Int)= 0.00256418 Iteration 9 RMS(Cart)= 0.00000300 RMS(Int)= 0.00256548 Iteration 10 RMS(Cart)= 0.00000138 RMS(Int)= 0.00256607 Iteration 11 RMS(Cart)= 0.00000064 RMS(Int)= 0.00256634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03729 0.00073 0.00029 -0.00372 -0.00343 2.03386 R2 2.63096 0.00751 -0.10681 0.08924 -0.00991 2.62105 R3 2.56794 0.00236 0.07367 -0.04147 0.03271 2.60065 R4 2.01924 0.00007 0.00547 0.00453 0.01001 2.02925 R5 1.96687 0.01553 -0.12593 0.11781 0.00971 1.97658 R6 4.28315 0.01037 0.00000 0.00000 0.00000 4.28315 R7 2.96097 0.01170 0.18940 0.24504 0.46753 3.42850 R8 3.53917 0.03380 0.35822 0.45149 0.79963 4.33880 R9 2.03956 0.00066 0.00631 0.01046 0.01677 2.05633 R10 1.91272 0.03537 0.03222 0.03771 0.09376 2.00648 R11 4.30198 0.04792 0.00000 0.00000 0.00000 4.30198 R12 3.05461 0.02233 0.09790 0.15847 0.26229 3.31690 R13 3.26361 0.03333 0.48675 0.13425 0.63382 3.89743 R14 2.02521 0.00077 -0.00363 0.00998 0.00636 2.03157 R15 2.53565 0.00995 0.09347 -0.04823 0.03701 2.57266 R16 2.68799 -0.01125 -0.07378 -0.00606 -0.07999 2.60800 R17 2.03083 0.00040 -0.00025 0.00285 0.00260 2.03343 R18 1.92580 0.02391 -0.02913 0.06853 0.04514 1.97093 R19 2.02299 0.00033 0.00553 -0.00602 -0.00049 2.02251 R20 1.95508 0.01047 -0.09604 0.08178 -0.00857 1.94650 A1 1.97867 0.00651 0.04293 0.00699 0.05000 2.02867 A2 2.01230 -0.00024 -0.01789 -0.00543 -0.02441 1.98788 A3 2.29222 -0.00627 -0.02497 -0.00170 -0.02664 2.26558 A4 2.19260 -0.00947 0.01094 -0.15496 -0.14972 2.04288 A5 1.97603 0.01439 -0.02455 0.18104 0.16493 2.14096 A6 2.10277 -0.00518 0.01151 -0.05144 -0.05602 2.04675 A7 2.08309 -0.01075 -0.06047 -0.26880 -0.31296 1.77014 A8 1.49794 -0.00809 0.04132 -0.21281 -0.17524 1.32270 A9 2.00593 0.00610 0.01062 -0.07269 -0.05455 1.95138 A10 2.32383 -0.00967 0.08073 0.02839 0.09127 2.41510 A11 1.94996 0.00398 -0.08476 0.04417 -0.03368 1.91628 A12 2.06259 -0.00017 -0.10101 -0.14637 -0.22733 1.83526 A13 1.52527 -0.00201 -0.00640 -0.08432 -0.05987 1.46539 A14 2.11434 -0.00333 -0.03986 -0.03454 -0.06953 2.04481 A15 2.06002 -0.00029 0.00090 -0.01961 -0.01285 2.04717 A16 2.10657 0.00356 0.03911 0.04893 0.07451 2.18108 A17 1.96952 -0.00281 -0.21340 0.25063 0.00641 1.97592 A18 1.44103 0.00220 0.06586 -0.10691 -0.02900 1.41203 A19 2.09300 -0.00023 -0.01330 0.03652 0.01984 2.11284 A20 2.15993 0.00047 0.02464 -0.05702 -0.03299 2.12694 A21 2.02646 -0.00049 -0.01631 0.00751 -0.03431 1.99215 A22 1.65246 -0.00163 0.05762 -0.10486 -0.02284 1.62962 A23 1.61054 -0.00320 -0.07625 -0.00432 -0.08775 1.52279 A24 2.15931 -0.00287 -0.03040 0.01915 -0.01847 2.14084 A25 2.06731 0.00400 0.03259 0.01394 0.03764 2.10496 A26 2.04839 -0.00191 -0.01248 -0.03417 -0.04870 1.99969 D1 0.21183 -0.00011 0.02114 -0.00066 0.00700 0.21883 D2 -3.09455 -0.00211 0.00671 -0.17752 -0.18070 3.00794 D3 -2.93275 0.00004 0.03350 -0.06076 -0.04282 -2.97557 D4 0.04406 -0.00196 0.01907 -0.23762 -0.23052 -0.18646 D5 0.16707 -0.00346 0.00045 -0.07349 -0.08434 0.08274 D6 -3.07308 0.00285 0.06513 -0.07409 -0.02149 -3.09457 D7 -2.97148 -0.00361 -0.01243 -0.01249 -0.03556 -3.00705 D8 0.07155 0.00269 0.05225 -0.01309 0.02728 0.09883 D9 -1.64081 0.00438 0.02905 0.32484 0.33991 -1.30090 D10 -1.63012 -0.00005 -0.01777 0.30110 0.28204 -1.34808 D11 1.34544 0.00191 0.01561 0.14563 0.14203 1.48748 D12 1.35613 -0.00252 -0.03121 0.12190 0.08417 1.44030 D13 2.08791 -0.00298 -0.03721 -0.02036 -0.05070 2.03721 D14 -2.02927 -0.00645 -0.06990 -0.01244 -0.07737 -2.10664 D15 0.98114 0.00461 0.10328 0.05266 0.16256 1.14369 D16 1.29457 0.00545 0.11021 0.14550 0.23224 1.52681 D17 -2.25666 0.01088 0.17256 0.04712 0.22352 -2.03314 D18 -1.94323 0.01172 0.17949 0.13996 0.29321 -1.65002 D19 -1.56532 -0.00183 -0.06489 0.24527 0.19632 -1.36900 D20 2.63399 -0.00223 -0.05865 0.22740 0.18602 2.82001 D21 -1.59774 -0.00040 0.09133 -0.08206 0.00522 -1.59253 D22 0.05358 0.00052 0.03254 -0.04486 -0.01783 0.03575 D23 3.09802 -0.00272 -0.08470 -0.21037 -0.27899 2.81903 D24 1.47041 -0.00139 0.09383 -0.16792 -0.07839 1.39202 D25 3.12173 -0.00048 0.03504 -0.13072 -0.10143 3.02030 D26 -0.11701 -0.00371 -0.08221 -0.29623 -0.36260 -0.47960 D27 1.71900 -0.00968 -0.09660 -0.22330 -0.31506 1.40394 D28 0.04547 -0.00427 -0.03925 -0.14972 -0.19298 -0.14751 D29 -2.95534 0.00263 0.10641 -0.13771 -0.02632 -2.98166 D30 -1.35139 -0.00859 -0.09718 -0.13931 -0.22903 -1.58042 D31 -3.02492 -0.00317 -0.03983 -0.06573 -0.10695 -3.13186 D32 0.25746 0.00372 0.10583 -0.05372 0.05971 0.31717 Item Value Threshold Converged? Maximum Force 0.033427 0.000450 NO RMS Force 0.008359 0.000300 NO Maximum Displacement 0.604289 0.001800 NO RMS Displacement 0.201017 0.001200 NO Predicted change in Energy=-7.541566D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076108 0.403893 1.286510 2 1 0 0.168098 0.113836 2.318872 3 6 0 1.257017 0.477445 0.562758 4 1 0 2.132663 0.047897 1.012039 5 1 0 1.276673 0.634108 -0.471217 6 6 0 -1.212014 0.700349 0.903370 7 1 0 -1.901779 0.666552 1.744310 8 1 0 -1.733360 0.980057 0.021700 9 6 0 -0.393557 -0.492624 -1.667675 10 1 0 -0.297483 -0.013600 -2.625306 11 6 0 -1.602502 -0.405549 -1.047786 12 1 0 -2.432239 0.093736 -1.516965 13 1 0 -1.875109 -1.055416 -0.278923 14 6 0 0.757172 -0.990111 -1.090621 15 1 0 1.691769 -1.033470 -1.610344 16 1 0 0.708425 -1.579131 -0.247014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076274 0.000000 3 C 1.387001 2.098069 0.000000 4 H 2.105109 2.360440 1.073834 0.000000 5 H 2.141018 3.047001 1.045961 1.810086 0.000000 6 C 1.376205 2.062123 2.502362 3.409453 2.843842 7 H 2.047098 2.218109 3.377842 4.146767 3.874554 8 H 2.281641 3.105298 3.080214 4.098271 3.069681 9 C 3.122745 4.071339 2.939432 3.722206 2.343225 10 H 3.951731 4.967686 3.580691 4.374891 2.745468 11 C 2.986949 3.839162 3.398585 4.289517 3.114959 12 H 3.774583 4.634199 4.252422 5.218840 3.891223 13 H 2.896102 3.505764 3.587242 4.352714 3.581228 14 C 2.838634 3.631852 2.266545 2.718569 1.814285 15 H 3.614987 4.367679 2.682209 2.870650 2.061730 16 H 2.585324 3.121195 2.277320 2.502177 2.295996 6 7 8 9 10 6 C 0.000000 7 H 1.088162 0.000000 8 H 1.061781 1.758986 0.000000 9 C 2.950140 3.906412 2.611101 0.000000 10 H 3.714518 4.704244 3.171079 1.075059 0.000000 11 C 2.276510 3.005788 1.755229 1.361394 2.084532 12 H 2.777580 3.353418 1.908268 2.126677 2.407723 13 H 2.218157 2.656944 2.062430 2.107217 3.013270 14 C 3.272819 4.225089 3.364753 1.380094 2.102647 15 H 4.213887 5.201669 4.295272 2.155084 2.455077 16 H 3.194917 3.977641 3.547388 2.100747 3.019770 11 12 13 14 15 11 C 0.000000 12 H 1.076047 0.000000 13 H 1.042972 1.778677 0.000000 14 C 2.431380 3.395414 2.755362 0.000000 15 H 3.400438 4.276302 3.807332 1.070264 0.000000 16 H 2.712732 3.778231 2.636274 1.030046 1.767308 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 1.549228 0.088346 0.128404 2 1 0 2.393383 0.117985 0.795404 3 6 0 1.208941 -1.158540 -0.374840 4 1 0 1.665942 -2.013132 0.087700 5 1 0 0.341323 -1.323614 -0.935218 6 6 0 1.003953 1.323948 -0.135986 7 1 0 1.582079 2.126396 0.317827 8 1 0 0.188412 1.731624 -0.680112 9 6 0 -1.547806 -0.155612 -0.188450 10 1 0 -2.210461 -0.314256 -1.019999 11 6 0 -1.248852 1.133625 0.130749 12 1 0 -1.687200 1.955030 -0.408716 13 1 0 -0.860832 1.394226 1.063122 14 6 0 -0.934738 -1.267092 0.353231 15 1 0 -1.193503 -2.265792 0.068445 16 1 0 -0.403497 -1.196521 1.232889 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6665372 3.4148947 2.1409938 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 226.2839758847 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994957 0.013286 0.007590 -0.099126 Ang= 11.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724094. 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) = -231.508467292 A.U. after 16 cycles NFock= 16 Conv=0.72D-08 -V/T= 2.0003 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 -0.005823892 0.027820344 -0.008727775 2 1 0.001349621 -0.001064146 -0.000724816 3 6 -0.009922904 -0.035293328 0.000411899 4 1 0.004448806 0.005427311 -0.001129475 5 1 0.011447135 0.046148807 -0.006497695 6 6 -0.010143503 0.005899817 0.039522539 7 1 -0.004300276 -0.013634654 -0.009359262 8 1 0.024855791 0.042740384 0.005581948 9 6 0.002313151 0.007783779 -0.013474764 10 1 0.001771777 0.005534328 0.001362971 11 6 -0.006794726 -0.032742248 -0.021435948 12 1 0.002677240 0.001058150 -0.001817196 13 1 -0.006498211 -0.021636354 0.010206302 14 6 0.000236497 -0.008102429 -0.007593394 15 1 -0.000926941 0.000593375 -0.006027430 16 1 -0.004689566 -0.030533136 0.019702097 ------------------------------------------------------------------- Cartesian Forces: Max 0.046148807 RMS 0.016484231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023630707 RMS 0.006888944 Search for a local minimum. Step number 5 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.65D-02 DEPred=-7.54D-02 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 1.64D+00 DXNew= 1.4270D+00 4.9081D+00 Trust test= 8.82D-01 RLast= 1.64D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00601 0.00327 0.00696 0.01181 0.01581 Eigenvalues --- 0.01739 0.02140 0.02344 0.02525 0.02578 Eigenvalues --- 0.02877 0.03571 0.04241 0.05397 0.07303 Eigenvalues --- 0.08707 0.08953 0.09559 0.10896 0.11696 Eigenvalues --- 0.13246 0.13718 0.14772 0.15045 0.16543 Eigenvalues --- 0.20196 0.28087 0.29204 0.31958 0.34221 Eigenvalues --- 0.38774 0.38936 0.39866 0.40178 0.40253 Eigenvalues --- 0.40401 0.41309 0.44113 0.46795 0.68844 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.14377412D-02 EMin=-6.01164901D-03 Quartic linear search produced a step of 0.56936. Iteration 1 RMS(Cart)= 0.09974235 RMS(Int)= 0.08884736 Iteration 2 RMS(Cart)= 0.04762753 RMS(Int)= 0.03713921 Iteration 3 RMS(Cart)= 0.02893765 RMS(Int)= 0.01254568 Iteration 4 RMS(Cart)= 0.00304647 RMS(Int)= 0.01218293 Iteration 5 RMS(Cart)= 0.00003346 RMS(Int)= 0.01218292 Iteration 6 RMS(Cart)= 0.00000050 RMS(Int)= 0.01218292 Iteration 1 RMS(Cart)= 0.00439677 RMS(Int)= 0.00269902 Iteration 2 RMS(Cart)= 0.00158947 RMS(Int)= 0.00299434 Iteration 3 RMS(Cart)= 0.00063843 RMS(Int)= 0.00325681 Iteration 4 RMS(Cart)= 0.00027838 RMS(Int)= 0.00338825 Iteration 5 RMS(Cart)= 0.00012708 RMS(Int)= 0.00344981 Iteration 6 RMS(Cart)= 0.00005923 RMS(Int)= 0.00347837 Iteration 7 RMS(Cart)= 0.00002784 RMS(Int)= 0.00349164 Iteration 8 RMS(Cart)= 0.00001312 RMS(Int)= 0.00349783 Iteration 9 RMS(Cart)= 0.00000619 RMS(Int)= 0.00350073 Iteration 10 RMS(Cart)= 0.00000292 RMS(Int)= 0.00350208 Iteration 11 RMS(Cart)= 0.00000138 RMS(Int)= 0.00350272 Iteration 12 RMS(Cart)= 0.00000065 RMS(Int)= 0.00350302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03386 -0.00029 -0.00195 0.00485 0.00291 2.03677 R2 2.62105 0.00367 -0.00564 -0.03703 -0.03783 2.58322 R3 2.60065 -0.00664 0.01862 0.01889 0.03162 2.63227 R4 2.02925 0.00098 0.00570 -0.00096 0.00474 2.03400 R5 1.97658 0.00447 0.00553 -0.01052 0.00666 1.98324 R6 4.28315 0.00026 0.00000 0.00000 0.00000 4.28315 R7 3.42850 0.00889 0.26619 0.18830 0.48064 3.90914 R8 4.33880 0.02363 0.45528 0.29678 0.74210 5.08091 R9 2.05633 -0.00408 0.00955 -0.02190 -0.01235 2.04398 R10 2.00648 -0.00466 0.05338 -0.03196 0.04281 2.04929 R11 4.30198 0.01648 0.00000 0.00000 0.00000 4.30198 R12 3.31690 0.01956 0.14934 0.15290 0.31892 3.63582 R13 3.89743 0.01766 0.36087 0.36108 0.73737 4.63479 R14 2.03157 0.00141 0.00362 -0.00131 0.00232 2.03388 R15 2.57266 0.00512 0.02107 0.06011 0.07682 2.64948 R16 2.60800 0.00021 -0.04554 -0.01321 -0.05283 2.55517 R17 2.03343 -0.00078 0.00148 -0.00092 0.00056 2.03399 R18 1.97093 0.01151 0.02570 0.03864 0.06171 2.03264 R19 2.02251 0.00209 -0.00028 0.01478 0.01451 2.03702 R20 1.94650 0.01707 -0.00488 0.06552 0.06953 2.01603 A1 2.02867 -0.00384 0.02847 -0.00731 0.02611 2.05478 A2 1.98788 -0.00107 -0.01390 0.00570 -0.00310 1.98478 A3 2.26558 0.00503 -0.01517 0.00526 -0.02203 2.24355 A4 2.04288 0.00414 -0.08524 0.12197 0.02563 2.06851 A5 2.14096 0.00393 0.09390 -0.02586 0.06886 2.20982 A6 2.04675 -0.00570 -0.03190 -0.00525 -0.05109 1.99566 A7 1.77014 -0.00674 -0.17818 -0.10408 -0.25543 1.51471 A8 1.32270 -0.00794 -0.09977 -0.07452 -0.15800 1.16470 A9 1.95138 0.01331 -0.03106 0.13431 0.11884 2.07022 A10 2.41510 -0.01545 0.05196 -0.10930 -0.09024 2.32486 A11 1.91628 0.00223 -0.01918 -0.02489 -0.02825 1.88803 A12 1.83526 0.00142 -0.12943 -0.07715 -0.19137 1.64389 A13 1.46539 -0.00167 -0.03409 -0.15450 -0.16091 1.30448 A14 2.04481 0.00162 -0.03959 0.01120 -0.02290 2.02191 A15 2.04717 0.00077 -0.00732 0.01100 0.00787 2.05505 A16 2.18108 -0.00254 0.04242 -0.01749 0.01325 2.19433 A17 1.97592 -0.00056 0.00365 -0.23288 -0.26985 1.70608 A18 1.41203 0.00061 -0.01651 -0.00191 -0.01399 1.39804 A19 2.11284 -0.00732 0.01130 -0.08763 -0.07930 2.03354 A20 2.12694 0.00580 -0.01878 0.08209 0.07020 2.19714 A21 1.99215 0.00253 -0.01954 0.04785 0.01495 2.00710 A22 1.62962 -0.00709 -0.01300 0.00206 0.00588 1.63550 A23 1.52279 0.00299 -0.04996 -0.09977 -0.16232 1.36047 A24 2.14084 -0.00460 -0.01052 -0.08343 -0.10038 2.04047 A25 2.10496 0.00215 0.02143 0.06128 0.07657 2.18153 A26 1.99969 0.00271 -0.02773 0.02973 0.00442 2.00412 D1 0.21883 -0.00693 0.00399 -0.10747 -0.11458 0.10425 D2 3.00794 -0.00042 -0.10288 0.18706 0.08375 3.09170 D3 -2.97557 -0.00393 -0.02438 -0.01570 -0.04785 -3.02342 D4 -0.18646 0.00258 -0.13125 0.27883 0.15049 -0.03597 D5 0.08274 -0.00500 -0.04802 0.02454 -0.03355 0.04919 D6 -3.09457 -0.00046 -0.01224 0.03081 0.01675 -3.07782 D7 -3.00705 -0.00787 -0.02025 -0.06517 -0.09882 -3.10586 D8 0.09883 -0.00333 0.01553 -0.05890 -0.04852 0.05031 D9 -1.30090 -0.00816 0.19353 -0.25548 -0.07413 -1.37503 D10 -1.34808 -0.00840 0.16058 -0.31019 -0.15163 -1.49971 D11 1.48748 0.00023 0.08087 0.06367 0.13046 1.61794 D12 1.44030 -0.00001 0.04792 0.00896 0.05297 1.49327 D13 2.03721 0.00053 -0.02887 -0.04689 -0.06765 1.96956 D14 -2.10664 -0.00383 -0.04405 -0.13443 -0.16950 -2.27615 D15 1.14369 0.00486 0.09255 0.19874 0.27663 1.42032 D16 1.52681 0.00299 0.13223 0.05723 0.16766 1.69447 D17 -2.03314 0.00950 0.12726 0.20713 0.32534 -1.70780 D18 -1.65002 0.00763 0.16694 0.06562 0.21638 -1.43365 D19 -1.36900 -0.01143 0.11178 -0.39910 -0.24790 -1.61690 D20 2.82001 -0.00366 0.10591 -0.28825 -0.17298 2.64703 D21 -1.59253 0.00227 0.00297 0.24422 0.22632 -1.36621 D22 0.03575 -0.00072 -0.01015 0.05492 0.04253 0.07828 D23 2.81903 0.00319 -0.15885 0.20705 0.06420 2.88323 D24 1.39202 0.00120 -0.04463 0.28164 0.21361 1.60564 D25 3.02030 -0.00179 -0.05775 0.09234 0.02983 3.05013 D26 -0.47960 0.00212 -0.20645 0.24447 0.05149 -0.42811 D27 1.40394 -0.00227 -0.17938 0.00543 -0.17513 1.22881 D28 -0.14751 -0.00107 -0.10987 0.12658 0.00865 -0.13886 D29 -2.98166 -0.00256 -0.01499 0.09084 0.07741 -2.90425 D30 -1.58042 -0.00126 -0.13040 -0.03205 -0.15973 -1.74015 D31 -3.13186 -0.00006 -0.06089 0.08910 0.02405 -3.10781 D32 0.31717 -0.00156 0.03400 0.05336 0.09281 0.40998 Item Value Threshold Converged? Maximum Force 0.023790 0.000450 NO RMS Force 0.006529 0.000300 NO Maximum Displacement 0.407607 0.001800 NO RMS Displacement 0.144435 0.001200 NO Predicted change in Energy=-5.818869D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105018 0.401987 1.250465 2 1 0 0.128280 -0.024769 2.239921 3 6 0 1.284824 0.483029 0.564808 4 1 0 2.162002 0.032749 0.996461 5 1 0 1.415960 0.832146 -0.416178 6 6 0 -1.167395 0.790095 0.837409 7 1 0 -1.991812 0.682817 1.529322 8 1 0 -1.555162 1.195753 -0.090537 9 6 0 -0.412559 -0.508969 -1.568197 10 1 0 -0.330523 0.084041 -2.462624 11 6 0 -1.673352 -0.519038 -0.954986 12 1 0 -2.462063 0.002271 -1.469464 13 1 0 -2.002826 -1.213087 -0.202182 14 6 0 0.725522 -1.014800 -1.041715 15 1 0 1.625141 -0.901597 -1.624665 16 1 0 0.768827 -1.774658 -0.294129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077814 0.000000 3 C 1.366981 2.097965 0.000000 4 H 2.105240 2.384434 1.076344 0.000000 5 H 2.163633 3.073644 1.049483 1.786383 0.000000 6 C 1.392939 2.076010 2.486359 3.418151 2.871755 7 H 2.133852 2.345298 3.421484 4.238007 3.926854 8 H 2.276961 3.123249 3.000496 4.043692 3.010950 9 C 3.007089 3.876689 2.900841 3.674139 2.543466 10 H 3.752041 4.726126 3.454545 4.263869 2.792454 11 C 2.979077 3.701028 3.473430 4.338497 3.414654 12 H 3.761342 4.524394 4.290519 5.240581 4.103312 13 H 3.026823 3.452185 3.778059 4.509396 3.989596 14 C 2.765213 3.479367 2.266545 2.704625 2.068626 15 H 3.503780 4.236088 2.612814 2.833995 2.123691 16 H 2.750309 3.145445 2.470056 2.621694 2.688700 6 7 8 9 10 6 C 0.000000 7 H 1.081627 0.000000 8 H 1.084438 1.754341 0.000000 9 C 2.836245 3.675462 2.528853 0.000000 10 H 3.476936 4.365094 2.891788 1.076285 0.000000 11 C 2.276511 2.778067 1.923993 1.402045 2.107099 12 H 2.760162 3.110787 2.036740 2.114612 2.352980 13 H 2.406540 2.567621 2.452627 2.211500 3.096569 14 C 3.220542 4.108046 3.315540 1.352138 2.083666 15 H 4.089240 5.053746 4.106915 2.075949 2.344840 16 H 3.406948 4.121321 3.776998 2.149626 3.060343 11 12 13 14 15 11 C 0.000000 12 H 1.076344 0.000000 13 H 1.075626 1.814937 0.000000 14 C 2.451102 3.373144 2.861472 0.000000 15 H 3.387459 4.188830 3.909301 1.077942 0.000000 16 H 2.824456 3.870083 2.829467 1.066838 1.807162 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 1.458697 0.370133 0.185690 2 1 0 2.122814 0.578108 1.008719 3 6 0 1.454078 -0.898690 -0.322940 4 1 0 2.034640 -1.654774 0.176861 5 1 0 0.837542 -1.263314 -1.089977 6 6 0 0.694343 1.465972 -0.208239 7 1 0 0.853128 2.413679 0.288305 8 1 0 -0.089823 1.597626 -0.945636 9 6 0 -1.408272 -0.437423 -0.227745 10 1 0 -1.887218 -0.656955 -1.166259 11 6 0 -1.473208 0.898120 0.193963 12 1 0 -2.056168 1.566695 -0.415693 13 1 0 -1.257236 1.257798 1.184397 14 6 0 -0.653956 -1.407636 0.336143 15 1 0 -0.687936 -2.381645 -0.124412 16 1 0 -0.299836 -1.400074 1.342465 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5713228 3.4925235 2.1958820 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 225.8511106359 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994555 0.001700 0.015278 -0.103078 Ang= 11.96 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724161. 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) = -231.556563289 A.U. after 15 cycles NFock= 15 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 -0.021809791 0.027294904 0.003552633 2 1 0.003479261 -0.000436918 -0.001582355 3 6 -0.001767758 -0.038515642 -0.011705624 4 1 0.000684274 0.004442769 0.001659897 5 1 0.001937902 0.035521001 0.000741642 6 6 -0.022243318 -0.009388220 -0.014876031 7 1 0.005775690 -0.006157726 0.001431546 8 1 0.029113810 0.030955008 0.020406699 9 6 -0.037335703 -0.002939802 0.001548431 10 1 0.001054255 0.002776629 0.001854950 11 6 0.016260556 -0.012693755 0.000942554 12 1 -0.001873002 -0.000697414 0.003143062 13 1 0.006149837 -0.005359058 -0.008898266 14 6 0.026015288 -0.016260643 0.000395586 15 1 0.000234141 -0.004876545 0.002260512 16 1 -0.005675443 -0.003664589 -0.000875235 ------------------------------------------------------------------- Cartesian Forces: Max 0.038515642 RMS 0.014634777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021252048 RMS 0.006797578 Search for a local minimum. Step number 6 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.81D-02 DEPred=-5.82D-02 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 1.56D+00 DXNew= 2.4000D+00 4.6750D+00 Trust test= 8.27D-01 RLast= 1.56D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00901 0.00480 0.00662 0.01013 0.01487 Eigenvalues --- 0.01652 0.01806 0.02086 0.02442 0.02752 Eigenvalues --- 0.03112 0.03468 0.04311 0.05424 0.07032 Eigenvalues --- 0.08272 0.08824 0.09601 0.10220 0.11692 Eigenvalues --- 0.12107 0.13242 0.14828 0.15175 0.15969 Eigenvalues --- 0.19410 0.27451 0.31585 0.33267 0.36430 Eigenvalues --- 0.38816 0.39077 0.40131 0.40180 0.40254 Eigenvalues --- 0.40403 0.43839 0.44863 0.46584 0.72721 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.82160364D-02 EMin=-9.00506366D-03 Quartic linear search produced a step of 0.55120. Iteration 1 RMS(Cart)= 0.14968328 RMS(Int)= 0.09995685 Iteration 2 RMS(Cart)= 0.05089299 RMS(Int)= 0.04390847 Iteration 3 RMS(Cart)= 0.02927707 RMS(Int)= 0.01696251 Iteration 4 RMS(Cart)= 0.00283140 RMS(Int)= 0.01671290 Iteration 5 RMS(Cart)= 0.00007455 RMS(Int)= 0.01671287 Iteration 6 RMS(Cart)= 0.00000183 RMS(Int)= 0.01671287 Iteration 7 RMS(Cart)= 0.00000010 RMS(Int)= 0.01671287 Iteration 1 RMS(Cart)= 0.00543827 RMS(Int)= 0.00398309 Iteration 2 RMS(Cart)= 0.00238219 RMS(Int)= 0.00444331 Iteration 3 RMS(Cart)= 0.00110138 RMS(Int)= 0.00491419 Iteration 4 RMS(Cart)= 0.00052003 RMS(Int)= 0.00517522 Iteration 5 RMS(Cart)= 0.00024722 RMS(Int)= 0.00530586 Iteration 6 RMS(Cart)= 0.00011774 RMS(Int)= 0.00536928 Iteration 7 RMS(Cart)= 0.00005608 RMS(Int)= 0.00539970 Iteration 8 RMS(Cart)= 0.00002671 RMS(Int)= 0.00541423 Iteration 9 RMS(Cart)= 0.00001272 RMS(Int)= 0.00542115 Iteration 10 RMS(Cart)= 0.00000606 RMS(Int)= 0.00542445 Iteration 11 RMS(Cart)= 0.00000288 RMS(Int)= 0.00542602 Iteration 12 RMS(Cart)= 0.00000137 RMS(Int)= 0.00542676 Iteration 13 RMS(Cart)= 0.00000065 RMS(Int)= 0.00542712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03677 -0.00120 0.00160 -0.00590 -0.00428 2.03249 R2 2.58322 0.00681 -0.02085 0.06994 0.04441 2.62763 R3 2.63227 -0.01614 0.01743 -0.03782 -0.03947 2.59280 R4 2.03400 -0.00064 0.00261 0.00297 0.00559 2.03958 R5 1.98324 0.00458 0.00367 -0.04634 -0.03498 1.94825 R6 4.28315 -0.00295 0.00000 0.00000 0.00000 4.28315 R7 3.90914 0.00917 0.26493 0.26701 0.52991 4.43905 R8 5.08091 0.01130 0.40905 0.35361 0.75048 5.83139 R9 2.04398 -0.00288 -0.00681 -0.00775 -0.01454 2.02943 R10 2.04929 -0.02125 0.02360 -0.07636 -0.04349 2.00580 R11 4.30198 -0.00522 0.00000 0.00000 0.00000 4.30198 R12 3.63582 0.01750 0.17579 0.45061 0.65081 4.28663 R13 4.63479 0.00907 0.40644 0.19701 0.62358 5.25837 R14 2.03388 0.00007 0.00128 0.00431 0.00561 2.03949 R15 2.64948 -0.01922 0.04234 -0.05510 -0.00771 2.64177 R16 2.55517 0.01556 -0.02912 0.07651 0.06834 2.62351 R17 2.03399 -0.00047 0.00031 -0.00189 -0.00158 2.03242 R18 2.03264 -0.01057 0.03401 -0.09958 -0.07091 1.96173 R19 2.03702 -0.00154 0.00800 -0.00716 0.00085 2.03786 R20 2.01603 -0.00735 0.03832 -0.04002 0.00937 2.02540 A1 2.05478 -0.00521 0.01439 -0.03896 -0.00787 2.04691 A2 1.98478 0.00228 -0.00171 0.04930 0.06400 2.04878 A3 2.24355 0.00291 -0.01215 -0.01000 -0.05660 2.18695 A4 2.06851 0.00165 0.01413 -0.05955 -0.05169 2.01681 A5 2.20982 -0.00100 0.03795 0.08663 0.12279 2.33261 A6 1.99566 0.00022 -0.02816 -0.02956 -0.06311 1.93255 A7 1.51471 -0.00718 -0.14079 -0.12045 -0.24657 1.26814 A8 1.16470 -0.00498 -0.08709 -0.11074 -0.18453 0.98017 A9 2.07022 -0.00316 0.06550 -0.06399 0.01237 2.08259 A10 2.32486 -0.00776 -0.04974 -0.10883 -0.18531 2.13955 A11 1.88803 0.01092 -0.01557 0.17534 0.16033 2.04836 A12 1.64389 -0.00532 -0.10548 -0.20577 -0.30137 1.34253 A13 1.30448 -0.00609 -0.08869 -0.16687 -0.24326 1.06123 A14 2.02191 0.00012 -0.01262 0.03341 0.02559 2.04750 A15 2.05505 -0.00095 0.00434 0.00068 0.00339 2.05844 A16 2.19433 0.00054 0.00730 -0.05027 -0.05446 2.13987 A17 1.70608 0.00491 -0.14874 0.23292 0.03290 1.73898 A18 1.39804 -0.00187 -0.00771 -0.04305 -0.02685 1.37119 A19 2.03354 0.00013 -0.04371 0.06114 0.02347 2.05701 A20 2.19714 -0.00426 0.03869 -0.07922 -0.02307 2.17408 A21 2.00710 0.00323 0.00824 -0.01134 -0.01949 1.98761 A22 1.63550 -0.00960 0.00324 -0.16709 -0.15112 1.48439 A23 1.36047 0.00647 -0.08947 0.15612 0.05127 1.41174 A24 2.04047 0.00605 -0.05533 0.03711 -0.02086 2.01960 A25 2.18153 -0.00705 0.04221 -0.08624 -0.04687 2.13466 A26 2.00412 0.00161 0.00244 0.03894 0.03875 2.04286 D1 0.10425 -0.00775 -0.06316 -0.13750 -0.20225 -0.09801 D2 3.09170 -0.00047 0.04617 -0.16183 -0.10697 2.98473 D3 -3.02342 -0.00503 -0.02637 -0.17063 -0.17974 3.08003 D4 -0.03597 0.00224 0.08295 -0.19496 -0.08445 -0.12042 D5 0.04919 -0.00342 -0.01849 -0.03100 -0.06608 -0.01689 D6 -3.07782 -0.00422 0.00923 -0.28900 -0.25566 2.94971 D7 -3.10586 -0.00610 -0.05447 0.00046 -0.08909 3.08823 D8 0.05031 -0.00690 -0.02675 -0.25754 -0.27867 -0.22836 D9 -1.37503 -0.01120 -0.04086 0.03019 -0.00691 -1.38194 D10 -1.49971 -0.00761 -0.08358 0.15991 0.07836 -1.42135 D11 1.61794 -0.00407 0.07191 0.00390 0.08494 1.70288 D12 1.49327 -0.00047 0.02920 0.13363 0.17021 1.66348 D13 1.96956 -0.00456 -0.03729 0.14890 0.11973 2.08929 D14 -2.27615 0.00339 -0.09343 0.21589 0.12539 -2.15075 D15 1.42032 0.00276 0.15248 0.16447 0.25342 1.67374 D16 1.69447 -0.00344 0.09242 0.17058 0.22292 1.91739 D17 -1.70780 0.00209 0.17933 -0.07267 0.06819 -1.63961 D18 -1.43365 -0.00410 0.11927 -0.06656 0.03769 -1.39596 D19 -1.61690 -0.01076 -0.13664 0.04494 -0.04355 -1.66044 D20 2.64703 -0.01014 -0.09535 0.01548 -0.06098 2.58605 D21 -1.36621 0.00126 0.12475 -0.08195 0.01354 -1.35267 D22 0.07828 0.00156 0.02344 -0.01255 0.00165 0.07994 D23 2.88323 -0.00099 0.03538 -0.11781 -0.06385 2.81938 D24 1.60564 -0.00089 0.11774 -0.19548 -0.11334 1.49230 D25 3.05013 -0.00060 0.01644 -0.12607 -0.12522 2.92491 D26 -0.42811 -0.00314 0.02838 -0.23134 -0.19072 -0.61884 D27 1.22881 0.00081 -0.09653 -0.04717 -0.15742 1.07139 D28 -0.13886 -0.00137 0.00477 -0.13657 -0.14061 -0.27947 D29 -2.90425 -0.00387 0.04267 -0.11467 -0.06964 -2.97389 D30 -1.74015 0.00290 -0.08804 0.06557 -0.03169 -1.77183 D31 -3.10781 0.00072 0.01326 -0.02383 -0.01488 -3.12269 D32 0.40998 -0.00178 0.05116 -0.00193 0.05609 0.46607 Item Value Threshold Converged? Maximum Force 0.019924 0.000450 NO RMS Force 0.006836 0.000300 NO Maximum Displacement 0.540515 0.001800 NO RMS Displacement 0.199294 0.001200 NO Predicted change in Energy=-5.039161D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086662 0.351892 1.177752 2 1 0 0.234310 -0.255153 2.053252 3 6 0 1.208434 0.649228 0.411815 4 1 0 2.151535 0.318778 0.819553 5 1 0 1.344237 1.092035 -0.509261 6 6 0 -1.197666 0.735933 0.885287 7 1 0 -2.001156 0.410765 1.519319 8 1 0 -1.422130 1.467426 0.149652 9 6 0 -0.387584 -0.577634 -1.555918 10 1 0 -0.189491 0.039017 -2.419216 11 6 0 -1.657974 -0.485613 -0.979772 12 1 0 -2.388319 0.133548 -1.469623 13 1 0 -2.067945 -1.194266 -0.341503 14 6 0 0.696927 -1.133566 -0.890966 15 1 0 1.629242 -1.131503 -1.432915 16 1 0 0.580804 -1.872916 -0.123747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075548 0.000000 3 C 1.390482 2.112141 0.000000 4 H 2.095973 2.350991 1.079300 0.000000 5 H 2.230542 3.100537 1.030971 1.736492 0.000000 6 C 1.372051 2.096891 2.453775 3.375720 2.921103 7 H 2.116393 2.392873 3.403659 4.212241 3.971262 8 H 2.139593 3.055285 2.767317 3.813036 2.868426 9 C 2.926069 3.676528 2.815037 3.590758 2.623450 10 H 3.621096 4.502124 3.215787 4.006032 2.666289 11 C 2.898289 3.582330 3.382406 4.289169 3.423978 12 H 3.630675 4.409073 4.091743 5.087721 3.971519 13 H 3.056317 3.452125 3.834138 4.630482 4.110754 14 C 2.618893 3.107096 2.266545 2.674147 2.349044 15 H 3.375736 3.855799 2.598290 2.729417 2.424559 16 H 2.624470 2.734326 2.653668 2.856664 3.085836 6 7 8 9 10 6 C 0.000000 7 H 1.073931 0.000000 8 H 1.061426 1.824224 0.000000 9 C 2.888108 3.610765 2.856838 0.000000 10 H 3.524464 4.351136 3.187293 1.079252 0.000000 11 C 2.276511 2.677074 2.268388 1.397963 2.122187 12 H 2.706680 3.026634 2.309719 2.125127 2.396979 13 H 2.447052 2.458300 2.782609 2.163019 3.060469 14 C 3.199934 3.933711 3.512612 1.388303 2.120433 15 H 4.105214 4.926871 4.309271 2.095110 2.377119 16 H 3.314693 3.818557 3.904404 2.160241 3.085129 11 12 13 14 15 11 C 0.000000 12 H 1.075508 0.000000 13 H 1.038101 1.771548 0.000000 14 C 2.444031 3.385138 2.819594 0.000000 15 H 3.380577 4.212184 3.855426 1.078389 0.000000 16 H 2.769389 3.827919 2.742964 1.071797 1.833804 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 1.383319 0.293470 0.267543 2 1 0 1.892906 0.278212 1.214586 3 6 0 1.367142 -0.887328 -0.466552 4 1 0 1.953451 -1.696814 -0.059292 5 1 0 0.871464 -1.188653 -1.318848 6 6 0 0.768076 1.463688 -0.099322 7 1 0 0.800994 2.306189 0.565836 8 1 0 0.390749 1.628893 -1.077564 9 6 0 -1.402896 -0.435067 -0.250259 10 1 0 -1.752696 -0.725145 -1.229177 11 6 0 -1.437879 0.926187 0.066073 12 1 0 -1.878733 1.597264 -0.649484 13 1 0 -1.396915 1.307956 1.030556 14 6 0 -0.645341 -1.350657 0.467507 15 1 0 -0.686001 -2.369338 0.115995 16 1 0 -0.389738 -1.200319 1.497465 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5224898 3.5723415 2.3051357 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 226.7436958410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999792 -0.001002 0.015018 0.013772 Ang= -2.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724349. 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) = -231.582491435 A.U. after 14 cycles NFock= 14 Conv=0.50D-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 -0.000993012 0.038073222 0.003263057 2 1 0.002917947 -0.000065394 -0.001577144 3 6 0.002763476 -0.073246860 0.023290077 4 1 -0.000057642 0.001455881 0.000884537 5 1 -0.013456262 0.037224244 -0.019530076 6 6 -0.004267331 -0.018842806 -0.018652886 7 1 -0.000747492 0.004183712 -0.000027321 8 1 0.002007714 0.015632430 0.007327418 9 6 -0.015992421 -0.001677053 0.018284641 10 1 0.000494907 -0.001156147 0.002864135 11 6 0.024795810 0.017888380 -0.018369271 12 1 -0.000993142 -0.001064920 -0.000524736 13 1 -0.004622039 -0.023359162 0.015803289 14 6 0.007344240 0.009507590 -0.017958493 15 1 0.000950459 -0.006662616 0.005026337 16 1 -0.000145213 0.002109501 -0.000103566 ------------------------------------------------------------------- Cartesian Forces: Max 0.073246860 RMS 0.016842248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036178571 RMS 0.007198484 Search for a local minimum. Step number 7 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.59D-02 DEPred=-5.04D-02 R= 5.15D-01 TightC=F SS= 1.41D+00 RLast= 1.62D+00 DXNew= 4.0363D+00 4.8484D+00 Trust test= 5.15D-01 RLast= 1.62D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.38349 0.00473 0.00861 0.00983 0.01212 Eigenvalues --- 0.01621 0.01904 0.02051 0.02455 0.02704 Eigenvalues --- 0.03070 0.03500 0.04240 0.05239 0.05545 Eigenvalues --- 0.06696 0.08378 0.08786 0.09649 0.10811 Eigenvalues --- 0.12123 0.13043 0.14070 0.14876 0.16244 Eigenvalues --- 0.18778 0.22390 0.29485 0.32236 0.34585 Eigenvalues --- 0.38769 0.39134 0.39940 0.40191 0.40254 Eigenvalues --- 0.40395 0.42918 0.45248 0.51321 0.83635 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.83632441D-01 EMin=-3.83493210D-01 I= 1 Eig= -3.83D-01 Dot1= 4.36D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.36D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.14D-03. Quartic linear search produced a step of -0.06048. Iteration 1 RMS(Cart)= 0.11449120 RMS(Int)= 0.00815245 Iteration 2 RMS(Cart)= 0.00850587 RMS(Int)= 0.00210291 Iteration 3 RMS(Cart)= 0.00004052 RMS(Int)= 0.00210265 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00210265 Iteration 1 RMS(Cart)= 0.00040830 RMS(Int)= 0.00025313 Iteration 2 RMS(Cart)= 0.00015964 RMS(Int)= 0.00028161 Iteration 3 RMS(Cart)= 0.00006931 RMS(Int)= 0.00030960 Iteration 4 RMS(Cart)= 0.00003224 RMS(Int)= 0.00032500 Iteration 5 RMS(Cart)= 0.00001553 RMS(Int)= 0.00033282 Iteration 6 RMS(Cart)= 0.00000760 RMS(Int)= 0.00033671 Iteration 7 RMS(Cart)= 0.00000374 RMS(Int)= 0.00033863 Iteration 8 RMS(Cart)= 0.00000185 RMS(Int)= 0.00033958 Iteration 9 RMS(Cart)= 0.00000091 RMS(Int)= 0.00034005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03249 -0.00085 0.00026 -0.00098 -0.00072 2.03177 R2 2.62763 -0.00979 -0.00269 0.02471 0.02311 2.65074 R3 2.59280 -0.00133 0.00239 -0.06590 -0.06270 2.53010 R4 2.03958 -0.00016 -0.00034 -0.00953 -0.00987 2.02971 R5 1.94825 0.03618 0.00212 -0.06625 -0.06259 1.88567 R6 4.28315 -0.00011 0.00000 0.00000 -0.00001 4.28314 R7 4.43905 -0.00234 -0.03205 -0.02258 -0.05172 4.38733 R8 5.83139 -0.00358 -0.04539 0.02072 -0.02525 5.80614 R9 2.02943 -0.00072 0.00088 -0.01764 -0.01676 2.01268 R10 2.00580 -0.00413 0.00263 -0.11981 -0.11811 1.88770 R11 4.30198 -0.00786 0.00000 0.00000 0.00001 4.30199 R12 4.28663 0.00106 -0.03936 0.06766 0.02792 4.31455 R13 5.25837 0.01061 -0.03771 0.06647 0.03040 5.28877 R14 2.03949 -0.00286 -0.00034 -0.00605 -0.00639 2.03310 R15 2.64177 -0.01846 0.00047 -0.06413 -0.06458 2.57719 R16 2.62351 -0.00610 -0.00413 0.17015 0.16552 2.78903 R17 2.03242 0.00030 0.00010 0.00209 0.00219 2.03461 R18 1.96173 0.02013 0.00429 -0.08422 -0.08041 1.88131 R19 2.03786 -0.00172 -0.00005 -0.01184 -0.01190 2.02597 R20 2.02540 0.00086 -0.00057 -0.10120 -0.10101 1.92439 A1 2.04691 -0.00507 0.00048 -0.09040 -0.09049 1.95642 A2 2.04878 0.00122 -0.00387 0.01674 0.01223 2.06101 A3 2.18695 0.00369 0.00342 0.07310 0.07757 2.26452 A4 2.01681 0.00888 0.00313 0.00675 0.00939 2.02621 A5 2.33261 -0.01767 -0.00743 -0.00730 -0.01427 2.31834 A6 1.93255 0.00924 0.00382 0.00257 0.00598 1.93853 A7 1.26814 -0.00170 0.01491 0.01557 0.02979 1.29793 A8 0.98017 -0.00267 0.01116 0.05311 0.06485 1.04502 A9 2.08259 0.00079 -0.00075 -0.07721 -0.07763 2.00497 A10 2.13955 0.00435 0.01121 0.03966 0.05127 2.19082 A11 2.04836 -0.00532 -0.00970 0.03219 0.02263 2.07100 A12 1.34253 -0.00401 0.01823 -0.01614 0.00091 1.34344 A13 1.06123 -0.00805 0.01471 -0.02432 -0.00584 1.05539 A14 2.04750 -0.00373 -0.00155 0.06561 0.06391 2.11141 A15 2.05844 -0.00329 -0.00021 0.01059 0.01184 2.07028 A16 2.13987 0.00748 0.00329 -0.07520 -0.07309 2.06678 A17 1.73898 0.00367 -0.00199 -0.03464 -0.04205 1.69693 A18 1.37119 -0.00182 0.00162 -0.05695 -0.05412 1.31706 A19 2.05701 0.00006 -0.00142 0.00866 0.00608 2.06310 A20 2.17408 -0.00304 0.00139 -0.00822 -0.00624 2.16783 A21 1.98761 0.00325 0.00118 0.02034 0.02094 2.00855 A22 1.48439 -0.00080 0.00914 0.02349 0.02636 1.51074 A23 1.41174 0.00692 -0.00310 -0.13139 -0.12720 1.28454 A24 2.01960 0.00692 0.00126 0.06264 0.06321 2.08281 A25 2.13466 -0.00621 0.00283 -0.08047 -0.07499 2.05967 A26 2.04286 -0.00111 -0.00234 0.03130 0.02841 2.07127 D1 -0.09801 -0.00391 0.01223 0.02188 0.03587 -0.06214 D2 2.98473 0.00748 0.00647 0.07119 0.07735 3.06208 D3 3.08003 0.00143 0.01087 0.04073 0.05477 3.13480 D4 -0.12042 0.01282 0.00511 0.09004 0.09626 -0.02417 D5 -0.01689 0.00308 0.00400 0.04745 0.05204 0.03515 D6 2.94971 0.00136 0.01546 0.01354 0.02975 2.97946 D7 3.08823 -0.00238 0.00539 0.02656 0.03038 3.11861 D8 -0.22836 -0.00410 0.01685 -0.00735 0.00809 -0.22027 D9 -1.38194 -0.01234 0.00042 -0.08233 -0.07815 -1.46009 D10 -1.42135 -0.00946 -0.00474 -0.09680 -0.09600 -1.51735 D11 1.70288 -0.00131 -0.00514 -0.03464 -0.03810 1.66478 D12 1.66348 0.00157 -0.01029 -0.04911 -0.05595 1.60752 D13 2.08929 -0.00034 -0.00724 -0.10635 -0.11823 1.97106 D14 -2.15075 0.00571 -0.00758 -0.02365 -0.03276 -2.18351 D15 1.67374 -0.00165 -0.01533 -0.03159 -0.04745 1.62630 D16 1.91739 -0.00064 -0.01348 -0.08495 -0.09922 1.81817 D17 -1.63961 -0.00278 -0.00412 -0.07527 -0.07975 -1.71936 D18 -1.39596 -0.00176 -0.00228 -0.12863 -0.13152 -1.52748 D19 -1.66044 -0.00447 0.00263 -0.10793 -0.10224 -1.76268 D20 2.58605 -0.00386 0.00369 -0.11666 -0.11356 2.47248 D21 -1.35267 0.00207 -0.00082 0.12821 0.12969 -1.22298 D22 0.07994 0.00189 -0.00010 0.04674 0.04697 0.12691 D23 2.81938 0.00347 0.00386 0.11362 0.11978 2.93916 D24 1.49230 0.00315 0.00685 0.13517 0.14243 1.63473 D25 2.92491 0.00297 0.00757 0.05369 0.05971 2.98462 D26 -0.61884 0.00455 0.01153 0.12058 0.13252 -0.48632 D27 1.07139 0.00587 0.00952 -0.03996 -0.02726 1.04413 D28 -0.27947 -0.00016 0.00850 0.10839 0.11922 -0.16025 D29 -2.97389 0.00090 0.00421 0.06497 0.06855 -2.90534 D30 -1.77183 0.00484 0.00192 -0.05566 -0.04854 -1.82037 D31 -3.12269 -0.00120 0.00090 0.09269 0.09794 -3.02474 D32 0.46607 -0.00014 -0.00339 0.04927 0.04727 0.51335 Item Value Threshold Converged? Maximum Force 0.036449 0.000450 NO RMS Force 0.007200 0.000300 NO Maximum Displacement 0.363981 0.001800 NO RMS Displacement 0.113719 0.001200 NO Predicted change in Energy=-7.431402D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020227 0.421753 1.136970 2 1 0 0.153635 -0.156016 2.033835 3 6 0 1.221177 0.584547 0.430700 4 1 0 2.100409 0.176584 0.893470 5 1 0 1.439859 1.003257 -0.448258 6 6 0 -1.218273 0.822355 0.823591 7 1 0 -1.968836 0.550997 1.528844 8 1 0 -1.453544 1.467082 0.097762 9 6 0 -0.435177 -0.527098 -1.588165 10 1 0 -0.269443 0.149440 -2.408122 11 6 0 -1.632865 -0.560352 -0.936736 12 1 0 -2.446287 0.020300 -1.337235 13 1 0 -1.898545 -1.268718 -0.289628 14 6 0 0.734132 -1.153035 -0.940726 15 1 0 1.702986 -1.042439 -1.386235 16 1 0 0.570430 -1.940686 -0.316358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075166 0.000000 3 C 1.402712 2.063522 0.000000 4 H 2.108686 2.280567 1.074076 0.000000 5 H 2.206003 3.026396 0.997851 1.708786 0.000000 6 C 1.338869 2.074616 2.482304 3.381649 2.952286 7 H 2.031413 2.293418 3.373904 4.135533 3.966443 8 H 2.084387 2.994303 2.836168 3.863822 2.980781 9 C 2.921313 3.688263 2.838148 3.617026 2.675283 10 H 3.567315 4.472503 3.235765 4.064166 2.737112 11 C 2.827985 3.489894 3.365447 4.222566 3.482114 12 H 3.516610 4.260844 4.110264 5.066845 4.105925 13 H 2.928235 3.293634 3.699477 4.413644 4.041284 14 C 2.703043 3.190461 2.266543 2.645538 2.321674 15 H 3.367803 3.857864 2.486056 2.615533 2.265813 16 H 2.827720 2.980297 2.712631 2.878776 3.072475 6 7 8 9 10 6 C 0.000000 7 H 1.065064 0.000000 8 H 0.998926 1.775593 0.000000 9 C 2.872425 3.637326 2.802887 0.000000 10 H 3.434685 4.306841 3.068832 1.075873 0.000000 11 C 2.276514 2.725262 2.283162 1.363790 2.127840 12 H 2.611605 2.953643 2.266701 2.099327 2.429430 13 H 2.464672 2.573547 2.798695 2.092281 3.025419 14 C 3.290420 4.038383 3.567829 1.475893 2.203827 15 H 4.110297 4.951666 4.296932 2.208641 2.520973 16 H 3.483293 4.007633 3.985078 2.151039 3.074002 11 12 13 14 15 11 C 0.000000 12 H 1.076667 0.000000 13 H 0.995548 1.749019 0.000000 14 C 2.440075 3.413064 2.714461 0.000000 15 H 3.400348 4.283490 3.771575 1.072095 0.000000 16 H 2.672957 3.740085 2.558924 1.018346 1.798380 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 1.389730 0.197696 0.237289 2 1 0 1.900905 0.130270 1.180758 3 6 0 1.269707 -1.052058 -0.388258 4 1 0 1.742201 -1.877473 0.110820 5 1 0 0.811891 -1.351846 -1.222668 6 6 0 0.921506 1.393327 -0.141926 7 1 0 1.134474 2.191609 0.530199 8 1 0 0.549808 1.611949 -1.042980 9 6 0 -1.444485 -0.224422 -0.331142 10 1 0 -1.750111 -0.396769 -1.348193 11 6 0 -1.307988 1.042185 0.155683 12 1 0 -1.627305 1.862706 -0.463988 13 1 0 -1.191675 1.261752 1.119725 14 6 0 -0.828757 -1.335728 0.419947 15 1 0 -0.832945 -2.321102 -0.002437 16 1 0 -0.735523 -1.237095 1.429208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4658903 3.6058633 2.2850784 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 227.0447506952 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998450 -0.008411 0.006292 0.054661 Ang= -6.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724362. 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) = -231.565492275 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0005 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 0.038424275 0.020593054 0.013966058 2 1 -0.004041303 -0.000853944 0.001428702 3 6 -0.021579544 -0.089832259 0.034649878 4 1 0.001937471 0.002332634 0.005218061 5 1 -0.000083532 0.054068026 -0.051287480 6 6 0.000099735 -0.045280647 0.032482236 7 1 -0.012510524 0.002406211 -0.000423121 8 1 -0.010886831 0.052154225 -0.039133236 9 6 0.043731427 -0.031195026 0.032968374 10 1 -0.000061398 -0.000165568 0.002914910 11 6 0.011823617 0.053081361 -0.056823238 12 1 -0.001646191 -0.003580597 -0.000532735 13 1 -0.013985139 -0.053034097 0.046415077 14 6 -0.025839913 0.083871798 -0.048255573 15 1 -0.001267945 -0.010307835 -0.006599319 16 1 -0.004114203 -0.034257336 0.033011405 ------------------------------------------------------------------- Cartesian Forces: Max 0.089832259 RMS 0.033193565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073721823 RMS 0.016502771 Search for a local minimum. Step number 8 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 ITU= 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00478 0.00808 0.00951 0.01184 0.01626 Eigenvalues --- 0.01902 0.02074 0.02426 0.02665 0.03039 Eigenvalues --- 0.03474 0.04170 0.04466 0.05543 0.06465 Eigenvalues --- 0.06731 0.08274 0.08738 0.09626 0.10931 Eigenvalues --- 0.12125 0.13073 0.14232 0.15054 0.16320 Eigenvalues --- 0.18916 0.28279 0.31665 0.34248 0.38781 Eigenvalues --- 0.39111 0.39780 0.40187 0.40239 0.40394 Eigenvalues --- 0.41905 0.44295 0.47164 0.55173 0.85948 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.31348231D-02 EMin= 4.77802622D-03 Quartic linear search produced a step of -0.90621. Iteration 1 RMS(Cart)= 0.09543890 RMS(Int)= 0.01051457 Iteration 2 RMS(Cart)= 0.00966059 RMS(Int)= 0.00219013 Iteration 3 RMS(Cart)= 0.00010343 RMS(Int)= 0.00218688 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00218688 Iteration 1 RMS(Cart)= 0.00066597 RMS(Int)= 0.00035930 Iteration 2 RMS(Cart)= 0.00022894 RMS(Int)= 0.00039831 Iteration 3 RMS(Cart)= 0.00008918 RMS(Int)= 0.00043248 Iteration 4 RMS(Cart)= 0.00003797 RMS(Int)= 0.00044945 Iteration 5 RMS(Cart)= 0.00001692 RMS(Int)= 0.00045733 Iteration 6 RMS(Cart)= 0.00000768 RMS(Int)= 0.00046094 Iteration 7 RMS(Cart)= 0.00000352 RMS(Int)= 0.00046259 Iteration 8 RMS(Cart)= 0.00000161 RMS(Int)= 0.00046334 Iteration 9 RMS(Cart)= 0.00000074 RMS(Int)= 0.00046369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03177 0.00115 0.00065 0.00207 0.00273 2.03449 R2 2.65074 -0.00769 -0.02094 -0.03978 -0.06058 2.59016 R3 2.53010 0.02317 0.05682 0.00279 0.06016 2.59025 R4 2.02971 0.00295 0.00895 -0.00835 0.00060 2.03030 R5 1.88567 0.07372 0.05672 0.05934 0.11698 2.00264 R6 4.28314 -0.00663 0.00000 0.00000 0.00000 4.28315 R7 4.38733 -0.01388 0.04687 0.02843 0.08172 4.46905 R8 5.80614 0.00296 0.02288 0.06468 0.08634 5.89248 R9 2.01268 0.00792 0.01518 -0.00345 0.01174 2.02442 R10 1.88770 0.05799 0.10703 0.03968 0.14624 2.03394 R11 4.30199 0.00198 -0.00001 0.00000 0.00000 4.30199 R12 4.31455 -0.00500 -0.02530 0.14557 0.12015 4.43470 R13 5.28877 0.01499 -0.02755 0.18361 0.15691 5.44568 R14 2.03310 -0.00234 0.00579 -0.00497 0.00082 2.03393 R15 2.57719 -0.00181 0.05852 -0.00707 0.05140 2.62859 R16 2.78903 -0.05332 -0.15000 0.01248 -0.13801 2.65103 R17 2.03461 -0.00049 -0.00198 -0.00019 -0.00217 2.03243 R18 1.88131 0.05976 0.07287 0.05250 0.12490 2.00621 R19 2.02597 0.00053 0.01078 -0.00685 0.00393 2.02990 R20 1.92439 0.04362 0.09153 -0.01244 0.08062 2.00501 A1 1.95642 0.01003 0.08200 0.00906 0.08992 2.04634 A2 2.06101 0.00123 -0.01108 0.01301 0.00133 2.06234 A3 2.26452 -0.01150 -0.07029 -0.02605 -0.09685 2.16767 A4 2.02621 0.00368 -0.00851 0.09180 0.08062 2.10682 A5 2.31834 -0.01184 0.01293 -0.15622 -0.14637 2.17197 A6 1.93853 0.00830 -0.00542 0.06673 0.05894 1.99747 A7 1.29793 -0.00331 -0.02700 -0.01908 -0.04754 1.25039 A8 1.04502 -0.01298 -0.05877 -0.01694 -0.06969 0.97533 A9 2.00497 0.01220 0.07034 -0.00049 0.06785 2.07282 A10 2.19082 -0.00432 -0.04646 -0.00695 -0.05729 2.13353 A11 2.07100 -0.00763 -0.02051 -0.01472 -0.03574 2.03525 A12 1.34344 -0.00317 -0.00083 -0.07593 -0.07062 1.27281 A13 1.05539 -0.01414 0.00529 -0.08717 -0.07803 0.97736 A14 2.11141 -0.00956 -0.05791 -0.00938 -0.06793 2.04347 A15 2.07028 -0.00863 -0.01073 -0.00474 -0.01457 2.05571 A16 2.06678 0.01880 0.06623 0.01524 0.08138 2.14816 A17 1.69693 0.00757 0.03810 -0.03295 0.00716 1.70409 A18 1.31706 0.00247 0.04905 -0.01507 0.03099 1.34805 A19 2.06310 0.00150 -0.00551 0.00003 -0.00439 2.05871 A20 2.16783 -0.00099 0.00566 0.00433 0.00949 2.17733 A21 2.00855 0.00078 -0.01897 0.00867 -0.00943 1.99911 A22 1.51074 0.00535 -0.02389 -0.06287 -0.08439 1.42635 A23 1.28454 0.01057 0.11527 0.08725 0.20097 1.48550 A24 2.08281 -0.00434 -0.05728 0.05058 -0.00427 2.07854 A25 2.05967 0.00532 0.06795 -0.05668 0.01072 2.07039 A26 2.07127 -0.00170 -0.02575 -0.00574 -0.03477 2.03650 D1 -0.06214 -0.00310 -0.03250 -0.07983 -0.11401 -0.17615 D2 3.06208 0.00854 -0.07009 0.10908 0.03663 3.09870 D3 3.13480 0.00201 -0.04964 0.00858 -0.04139 3.09341 D4 -0.02417 0.01366 -0.08723 0.19750 0.10925 0.08508 D5 0.03515 0.00288 -0.04716 0.09455 0.04823 0.08338 D6 2.97946 0.00369 -0.02696 -0.03885 -0.07076 2.90870 D7 3.11861 -0.00230 -0.02753 0.00149 -0.02270 3.09592 D8 -0.22027 -0.00149 -0.00733 -0.13192 -0.14169 -0.36196 D9 -1.46009 -0.00690 0.07082 -0.17826 -0.10763 -1.56772 D10 -1.51735 -0.00768 0.08700 -0.11559 -0.02420 -1.54155 D11 1.66478 0.00429 0.03453 0.00388 0.03491 1.69969 D12 1.60752 0.00351 0.05071 0.06655 0.11834 1.72586 D13 1.97106 0.01015 0.10714 0.08932 0.19791 2.16897 D14 -2.18351 0.00075 0.02968 0.14556 0.17012 -2.01339 D15 1.62630 -0.00500 0.04300 0.05953 0.10329 1.72959 D16 1.81817 0.00117 0.08992 0.03891 0.12990 1.94807 D17 -1.71936 -0.00213 0.07227 -0.07697 -0.00254 -1.72190 D18 -1.52748 0.00404 0.11919 -0.09758 0.02406 -1.50342 D19 -1.76268 -0.00281 0.09265 -0.07291 0.01770 -1.74498 D20 2.47248 -0.00266 0.10291 -0.08026 0.02301 2.49549 D21 -1.22298 -0.00516 -0.11753 0.04854 -0.06582 -1.28880 D22 0.12691 0.00161 -0.04257 0.01426 -0.02709 0.09983 D23 2.93916 0.00649 -0.10855 0.06349 -0.04450 2.89466 D24 1.63473 -0.00400 -0.12907 0.05233 -0.07312 1.56161 D25 2.98462 0.00277 -0.05411 0.01806 -0.03439 2.95024 D26 -0.48632 0.00765 -0.12009 0.06729 -0.05180 -0.53811 D27 1.04413 0.01129 0.02471 0.05309 0.08218 1.12630 D28 -0.16025 -0.00575 -0.10804 0.00352 -0.10383 -0.26407 D29 -2.90534 -0.00341 -0.06212 0.03740 -0.02491 -2.93025 D30 -1.82037 0.01045 0.04399 0.05026 0.09817 -1.72220 D31 -3.02474 -0.00659 -0.08876 0.00069 -0.08783 -3.11257 D32 0.51335 -0.00426 -0.04284 0.03457 -0.00892 0.50443 Item Value Threshold Converged? Maximum Force 0.074050 0.000450 NO RMS Force 0.016684 0.000300 NO Maximum Displacement 0.449429 0.001800 NO RMS Displacement 0.095291 0.001200 NO Predicted change in Energy=-1.578584D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067054 0.373713 1.218048 2 1 0 0.175160 -0.232195 2.101379 3 6 0 1.186548 0.572555 0.452618 4 1 0 2.155478 0.276638 0.810282 5 1 0 1.202032 1.116402 -0.456814 6 6 0 -1.193902 0.771558 0.856750 7 1 0 -2.014477 0.533808 1.503097 8 1 0 -1.365379 1.539605 0.122484 9 6 0 -0.379918 -0.577564 -1.567530 10 1 0 -0.214087 0.071135 -2.410220 11 6 0 -1.631754 -0.523611 -0.963507 12 1 0 -2.387987 0.086775 -1.424243 13 1 0 -2.003456 -1.242188 -0.276071 14 6 0 0.743206 -1.150107 -0.952053 15 1 0 1.686084 -1.133116 -1.466390 16 1 0 0.595284 -1.935437 -0.254120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076608 0.000000 3 C 1.370653 2.094981 0.000000 4 H 2.130073 2.418161 1.074391 0.000000 5 H 2.155208 3.068800 1.059752 1.794379 0.000000 6 C 1.370704 2.104983 2.422699 3.386067 2.754064 7 H 2.107049 2.395666 3.369209 4.234933 3.811377 8 H 2.147425 3.070597 2.748910 3.803234 2.665762 9 C 2.977274 3.726700 2.803139 3.579369 2.570170 10 H 3.651701 4.538508 3.226304 4.003586 2.629405 11 C 2.906944 3.569789 3.339134 4.257916 3.313113 12 H 3.618186 4.370524 4.066435 5.066777 3.858016 13 H 3.021679 3.379160 3.741712 4.558918 3.983813 14 C 2.736521 3.238625 2.266543 2.671318 2.364920 15 H 3.478218 3.977881 2.615615 2.718635 2.512744 16 H 2.788992 2.936990 2.671908 2.908682 3.118164 6 7 8 9 10 6 C 0.000000 7 H 1.071276 0.000000 8 H 1.076312 1.827306 0.000000 9 C 2.891338 3.651806 2.882653 0.000000 10 H 3.481914 4.332380 3.145865 1.076307 0.000000 11 C 2.276513 2.710857 2.346741 1.390988 2.111038 12 H 2.664150 2.984739 2.355591 2.119958 2.387098 13 H 2.448231 2.513906 2.881729 2.178410 3.079165 14 C 3.273676 4.058097 3.582641 1.402863 2.129341 15 H 4.161621 5.028981 4.356534 2.141782 2.439608 16 H 3.429729 3.999479 4.007736 2.126001 3.054534 11 12 13 14 15 11 C 0.000000 12 H 1.075518 0.000000 13 H 1.061643 1.797862 0.000000 14 C 2.456229 3.399590 2.830121 0.000000 15 H 3.410636 4.252996 3.878333 1.074175 0.000000 16 H 2.730601 3.789253 2.689707 1.061006 1.817461 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 1.455547 0.059904 0.269895 2 1 0 1.947906 -0.031873 1.222914 3 6 0 1.174831 -1.099234 -0.405595 4 1 0 1.578291 -2.038486 -0.074927 5 1 0 0.661688 -1.144034 -1.331743 6 6 0 1.024842 1.301756 -0.118854 7 1 0 1.259888 2.145399 0.498115 8 1 0 0.719307 1.513379 -1.128959 9 6 0 -1.463704 -0.162412 -0.271129 10 1 0 -1.834087 -0.318802 -1.269526 11 6 0 -1.234130 1.152434 0.120437 12 1 0 -1.525390 1.937633 -0.554372 13 1 0 -1.078904 1.467142 1.122410 14 6 0 -0.933082 -1.268000 0.410148 15 1 0 -1.129398 -2.255545 0.035895 16 1 0 -0.745114 -1.181495 1.450782 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5257404 3.5354563 2.2746267 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 226.1793719150 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= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995704 -0.009298 0.002020 0.092109 Ang= -10.63 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999286 -0.001186 -0.004422 0.037516 Ang= -4.33 deg. Keep R1 ints in memory in canonical form, NReq=4724289. 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) = -231.598641495 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003896185 0.012341502 0.010195407 2 1 -0.000346706 0.000207393 -0.000629633 3 6 0.006364060 -0.037892493 -0.019473079 4 1 -0.000668545 0.000568239 0.001834418 5 1 -0.002847840 0.019464505 0.003136767 6 6 -0.005140373 -0.002741463 -0.019413023 7 1 -0.003541439 0.001383520 -0.001045002 8 1 0.003857092 0.003638862 0.010984521 9 6 0.000007976 -0.005918933 0.017319986 10 1 0.000753591 0.000376749 0.000732829 11 6 0.014101508 0.009267226 -0.001433516 12 1 -0.001372441 -0.002938874 -0.000535991 13 1 0.002491642 -0.010267896 0.001520252 14 6 -0.011912981 0.019292808 -0.012795265 15 1 -0.000083437 -0.002814931 0.000127796 16 1 0.002234076 -0.003966214 0.009473535 ------------------------------------------------------------------- Cartesian Forces: Max 0.037892493 RMS 0.009840075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017058913 RMS 0.004778689 Search for a local minimum. Step number 9 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 DE= -1.62D-02 DEPred=-1.58D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.15D-01 DXNew= 5.0454D+00 1.8451D+00 Trust test= 1.02D+00 RLast= 6.15D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00858 0.01080 0.01328 0.01624 Eigenvalues --- 0.01803 0.02039 0.02472 0.02534 0.03160 Eigenvalues --- 0.03366 0.04137 0.04793 0.05572 0.06451 Eigenvalues --- 0.07032 0.08338 0.08944 0.09983 0.10352 Eigenvalues --- 0.12017 0.12853 0.14378 0.15022 0.16070 Eigenvalues --- 0.18489 0.28582 0.32738 0.34015 0.38741 Eigenvalues --- 0.39101 0.40041 0.40173 0.40225 0.40398 Eigenvalues --- 0.41816 0.44329 0.48231 0.54577 0.84906 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.30527791D-02 EMin= 4.16832067D-03 Quartic linear search produced a step of 0.46533. Iteration 1 RMS(Cart)= 0.07582407 RMS(Int)= 0.01432917 Iteration 2 RMS(Cart)= 0.01310723 RMS(Int)= 0.00539087 Iteration 3 RMS(Cart)= 0.00041542 RMS(Int)= 0.00538400 Iteration 4 RMS(Cart)= 0.00000281 RMS(Int)= 0.00538400 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00538400 Iteration 1 RMS(Cart)= 0.00085686 RMS(Int)= 0.00062959 Iteration 2 RMS(Cart)= 0.00037232 RMS(Int)= 0.00070276 Iteration 3 RMS(Cart)= 0.00016703 RMS(Int)= 0.00077574 Iteration 4 RMS(Cart)= 0.00007588 RMS(Int)= 0.00081487 Iteration 5 RMS(Cart)= 0.00003464 RMS(Int)= 0.00083376 Iteration 6 RMS(Cart)= 0.00001584 RMS(Int)= 0.00084259 Iteration 7 RMS(Cart)= 0.00000725 RMS(Int)= 0.00084667 Iteration 8 RMS(Cart)= 0.00000332 RMS(Int)= 0.00084854 Iteration 9 RMS(Cart)= 0.00000152 RMS(Int)= 0.00084940 Iteration 10 RMS(Cart)= 0.00000070 RMS(Int)= 0.00084980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03449 -0.00067 0.00093 -0.00272 -0.00179 2.03271 R2 2.59016 0.00771 -0.01744 0.02120 0.00066 2.59082 R3 2.59025 0.00173 -0.00118 0.02235 0.02137 2.61162 R4 2.03030 -0.00015 -0.00432 -0.00281 -0.00712 2.02318 R5 2.00264 0.00642 0.02531 -0.02712 -0.00421 1.99843 R6 4.28315 -0.00976 0.00000 0.00000 0.00000 4.28315 R7 4.46905 0.00102 0.01396 0.22152 0.24703 4.71608 R8 5.89248 -0.00093 0.02843 0.02908 0.05417 5.94664 R9 2.02442 0.00178 -0.00233 0.00543 0.00310 2.02752 R10 2.03394 -0.01237 0.01309 -0.02168 -0.00764 2.02630 R11 4.30199 -0.00997 0.00000 0.00000 0.00000 4.30199 R12 4.43470 0.00270 0.06890 0.07019 0.13419 4.56889 R13 5.44568 0.00656 0.08716 0.13578 0.22255 5.66823 R14 2.03393 -0.00023 -0.00259 -0.00022 -0.00281 2.03112 R15 2.62859 -0.01451 -0.00613 -0.03036 -0.03370 2.59489 R16 2.65103 -0.01706 0.01280 -0.06493 -0.05265 2.59838 R17 2.03243 -0.00047 0.00001 -0.00428 -0.00427 2.02816 R18 2.00621 0.00266 0.02070 0.00089 0.02316 2.02937 R19 2.02990 -0.00018 -0.00371 0.00302 -0.00068 2.02921 R20 2.00501 0.00874 -0.00949 0.00069 -0.00647 1.99854 A1 2.04634 0.00080 -0.00027 -0.01609 -0.01654 2.02979 A2 2.06234 -0.00005 0.00631 -0.02459 -0.01683 2.04551 A3 2.16767 -0.00115 -0.00897 0.03521 0.01904 2.18672 A4 2.10682 0.00244 0.04188 -0.01934 0.00454 2.11136 A5 2.17197 -0.00857 -0.07475 0.00279 -0.09195 2.08002 A6 1.99747 0.00545 0.03021 -0.01091 0.00027 1.99774 A7 1.25039 -0.00583 -0.00826 -0.09820 -0.11146 1.13893 A8 0.97533 -0.00876 -0.00225 -0.13216 -0.13466 0.84068 A9 2.07282 0.00202 -0.00455 0.02666 0.01968 2.09250 A10 2.13353 0.00424 -0.00280 0.01848 0.01293 2.14646 A11 2.03525 -0.00569 -0.00610 -0.05601 -0.06659 1.96866 A12 1.27281 -0.00513 -0.03244 -0.02940 -0.05918 1.21363 A13 0.97736 -0.00647 -0.03903 -0.03491 -0.06781 0.90955 A14 2.04347 -0.00117 -0.00187 0.00296 -0.00053 2.04294 A15 2.05571 -0.00222 -0.00127 0.00235 0.00113 2.05683 A16 2.14816 0.00381 0.00386 0.01211 0.01498 2.16314 A17 1.70409 0.00154 -0.01624 -0.01691 -0.03678 1.66731 A18 1.34805 0.00096 -0.01077 0.06265 0.05057 1.39862 A19 2.05871 0.00089 0.00079 0.04288 0.04207 2.10078 A20 2.17733 -0.00477 0.00151 -0.07707 -0.07415 2.10317 A21 1.99911 0.00295 0.00535 0.01399 0.01822 2.01733 A22 1.42635 0.00451 -0.02700 0.06422 0.03295 1.45930 A23 1.48550 0.00091 0.03432 -0.00982 0.02764 1.51314 A24 2.07854 0.00065 0.02743 0.01903 0.04816 2.12670 A25 2.07039 0.00275 -0.02991 0.04715 0.01521 2.08559 A26 2.03650 -0.00240 -0.00296 -0.01737 -0.02516 2.01134 D1 -0.17615 -0.00190 -0.03636 -0.09933 -0.13441 -0.31056 D2 3.09870 0.00419 0.05303 0.16493 0.20961 -2.97487 D3 3.09341 0.00180 0.00623 -0.04624 -0.03572 3.05770 D4 0.08508 0.00789 0.09563 0.21802 0.30830 0.39339 D5 0.08338 0.00081 0.04666 0.05661 0.10247 0.18586 D6 2.90870 0.00191 -0.01908 0.00647 -0.01871 2.88999 D7 3.09592 -0.00286 0.00358 0.00370 0.00303 3.09895 D8 -0.36196 -0.00176 -0.06217 -0.04644 -0.11815 -0.48011 D9 -1.56772 -0.00392 -0.08645 -0.09787 -0.16978 -1.73750 D10 -1.54155 -0.00511 -0.05593 -0.13671 -0.18223 -1.72377 D11 1.69969 0.00195 -0.00149 0.15229 0.15190 1.85159 D12 1.72586 0.00076 0.02903 0.11344 0.13945 1.86532 D13 2.16897 0.00023 0.03708 -0.06335 -0.03485 2.13412 D14 -2.01339 -0.00014 0.06392 -0.05349 0.00361 -2.00979 D15 1.72959 -0.00189 0.02599 0.00690 0.03283 1.76242 D16 1.94807 -0.00383 0.01427 -0.02918 -0.01854 1.92953 D17 -1.72190 0.00045 -0.03829 -0.02849 -0.06705 -1.78895 D18 -1.50342 -0.00149 -0.05000 -0.06457 -0.11842 -1.62184 D19 -1.74498 -0.00374 -0.03934 -0.01006 -0.05189 -1.79688 D20 2.49549 -0.00440 -0.04214 -0.05938 -0.10204 2.39345 D21 -1.28880 0.00007 0.02972 -0.02035 0.01468 -1.27412 D22 0.09983 0.00198 0.00926 0.04356 0.05359 0.15342 D23 2.89466 -0.00063 0.03503 -0.02261 0.01338 2.90804 D24 1.56161 0.00131 0.03225 0.04901 0.08579 1.64741 D25 2.95024 0.00322 0.01179 0.11292 0.12470 3.07494 D26 -0.53811 0.00061 0.03756 0.04675 0.08449 -0.45362 D27 1.12630 0.00300 0.02555 0.05314 0.08273 1.20903 D28 -0.26407 -0.00058 0.00716 0.03135 0.04056 -0.22351 D29 -2.93025 -0.00221 0.02031 -0.07502 -0.05364 -2.98389 D30 -1.72220 0.00157 0.02309 -0.01679 0.01132 -1.71088 D31 -3.11257 -0.00200 0.00471 -0.03857 -0.03085 3.13977 D32 0.50443 -0.00363 0.01785 -0.14495 -0.12505 0.37938 Item Value Threshold Converged? Maximum Force 0.016915 0.000450 NO RMS Force 0.004462 0.000300 NO Maximum Displacement 0.269553 0.001800 NO RMS Displacement 0.084292 0.001200 NO Predicted change in Energy=-1.122135D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060184 0.396147 1.221197 2 1 0 0.111270 -0.218754 2.102295 3 6 0 1.204097 0.477121 0.469831 4 1 0 2.153410 0.199838 0.879891 5 1 0 1.255832 1.182863 -0.316049 6 6 0 -1.192362 0.817189 0.816466 7 1 0 -2.038075 0.676449 1.461530 8 1 0 -1.341503 1.601939 0.101143 9 6 0 -0.397646 -0.565327 -1.567088 10 1 0 -0.276164 0.086934 -2.412688 11 6 0 -1.621710 -0.559755 -0.944840 12 1 0 -2.450013 -0.035366 -1.381659 13 1 0 -1.878975 -1.329092 -0.241141 14 6 0 0.729956 -1.147541 -1.037777 15 1 0 1.670952 -1.133472 -1.554888 16 1 0 0.630630 -1.901203 -0.302514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075661 0.000000 3 C 1.371002 2.084096 0.000000 4 H 2.129934 2.416573 1.070621 0.000000 5 H 2.100386 3.020420 1.057523 1.789485 0.000000 6 C 1.382011 2.103804 2.445162 3.402841 2.722124 7 H 2.130498 2.414882 3.396304 4.258404 3.777044 8 H 2.161754 3.070844 2.807352 3.845354 2.663799 9 C 2.984724 3.720683 2.793084 3.616776 2.712058 10 H 3.662494 4.541874 3.263791 4.093489 2.818504 11 C 2.904175 3.522007 3.325897 4.261238 3.422329 12 H 3.641724 4.328018 4.128339 5.134338 4.043871 13 H 2.979131 3.268887 3.643243 4.455835 4.017778 14 C 2.816830 3.332487 2.266543 2.742098 2.495640 15 H 3.555412 4.079743 2.628964 2.817557 2.659409 16 H 2.815125 2.980517 2.565504 2.851546 3.146828 6 7 8 9 10 6 C 0.000000 7 H 1.072915 0.000000 8 H 1.072270 1.786728 0.000000 9 C 2.867796 3.661358 2.893252 0.000000 10 H 3.435130 4.296675 3.122424 1.074822 0.000000 11 C 2.276513 2.737184 2.417750 1.373155 2.093627 12 H 2.672132 2.959746 2.471490 2.127782 2.409066 13 H 2.489275 2.635640 2.999496 2.129743 3.047908 14 C 3.315673 4.151563 3.625979 1.375002 2.103946 15 H 4.198448 5.111895 4.393154 2.145235 2.452850 16 H 3.459057 4.108301 4.040329 2.107383 3.037729 11 12 13 14 15 11 C 0.000000 12 H 1.073257 0.000000 13 H 1.073898 1.816752 0.000000 14 C 2.425791 3.386354 2.733882 0.000000 15 H 3.397489 4.268278 3.790274 1.073813 0.000000 16 H 2.699093 3.759822 2.574723 1.057583 1.800033 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 1.477698 -0.001611 0.263740 2 1 0 1.940493 -0.076544 1.231858 3 6 0 1.105814 -1.182698 -0.324801 4 1 0 1.510643 -2.115982 0.008851 5 1 0 0.788683 -1.178574 -1.333645 6 6 0 1.086383 1.256392 -0.153699 7 1 0 1.398432 2.123295 0.396075 8 1 0 0.827432 1.479908 -1.169941 9 6 0 -1.454339 -0.066554 -0.290804 10 1 0 -1.834285 -0.147872 -1.292937 11 6 0 -1.166536 1.195468 0.167483 12 1 0 -1.450257 2.058187 -0.404442 13 1 0 -0.991315 1.369056 1.212672 14 6 0 -1.059982 -1.221668 0.342302 15 1 0 -1.305352 -2.192499 -0.045457 16 1 0 -0.818693 -1.194950 1.371645 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5456678 3.5158332 2.2510705 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 226.1369266988 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999620 -0.003932 0.004485 0.026897 Ang= -3.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724221. 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) = -231.606834726 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011191556 -0.004886903 0.008612567 2 1 -0.001902706 -0.000392173 0.001529675 3 6 -0.002222592 -0.006648143 -0.013761253 4 1 0.000744266 -0.006183096 0.000330313 5 1 0.002079094 0.009642469 -0.007556793 6 6 -0.000167081 0.000090650 -0.015078865 7 1 -0.000445032 -0.004224481 0.000782214 8 1 0.007213242 0.003347996 0.002815960 9 6 -0.001429970 0.003877366 -0.009057983 10 1 0.001543597 0.001433865 -0.000783993 11 6 0.000544507 -0.001081122 0.019737815 12 1 -0.000043633 -0.000603655 -0.000206811 13 1 -0.000354178 -0.000919819 -0.002959599 14 6 0.008016483 0.015484537 0.010126913 15 1 -0.002001813 0.000387821 -0.002287966 16 1 -0.000382628 -0.009325313 0.007757806 ------------------------------------------------------------------- Cartesian Forces: Max 0.019737815 RMS 0.006530544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014029630 RMS 0.003771938 Search for a local minimum. Step number 10 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -8.19D-03 DEPred=-1.12D-02 R= 7.30D-01 TightC=F SS= 1.41D+00 RLast= 7.68D-01 DXNew= 5.0454D+00 2.3039D+00 Trust test= 7.30D-01 RLast= 7.68D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00629 0.00820 0.01025 0.01309 0.01638 Eigenvalues --- 0.01774 0.02066 0.02484 0.02599 0.03111 Eigenvalues --- 0.03647 0.04150 0.05211 0.05593 0.06519 Eigenvalues --- 0.06840 0.08274 0.09125 0.09839 0.10649 Eigenvalues --- 0.11337 0.12039 0.14633 0.14978 0.15763 Eigenvalues --- 0.18927 0.28853 0.32856 0.34077 0.38389 Eigenvalues --- 0.39135 0.39876 0.40175 0.40216 0.40400 Eigenvalues --- 0.40832 0.44323 0.46377 0.55613 0.86732 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.84340145D-03 EMin= 6.29317813D-03 Quartic linear search produced a step of -0.01603. Iteration 1 RMS(Cart)= 0.09065130 RMS(Int)= 0.01050991 Iteration 2 RMS(Cart)= 0.01700963 RMS(Int)= 0.00310664 Iteration 3 RMS(Cart)= 0.00015658 RMS(Int)= 0.00310312 Iteration 4 RMS(Cart)= 0.00000150 RMS(Int)= 0.00310312 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00310312 Iteration 1 RMS(Cart)= 0.00070456 RMS(Int)= 0.00046841 Iteration 2 RMS(Cart)= 0.00028400 RMS(Int)= 0.00052192 Iteration 3 RMS(Cart)= 0.00011899 RMS(Int)= 0.00057134 Iteration 4 RMS(Cart)= 0.00005068 RMS(Int)= 0.00059594 Iteration 5 RMS(Cart)= 0.00002173 RMS(Int)= 0.00060701 Iteration 6 RMS(Cart)= 0.00000934 RMS(Int)= 0.00061185 Iteration 7 RMS(Cart)= 0.00000402 RMS(Int)= 0.00061395 Iteration 8 RMS(Cart)= 0.00000173 RMS(Int)= 0.00061485 Iteration 9 RMS(Cart)= 0.00000074 RMS(Int)= 0.00061524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03271 0.00139 0.00003 -0.00030 -0.00027 2.03244 R2 2.59082 0.00977 -0.00001 0.02361 0.02158 2.61240 R3 2.61162 -0.00593 -0.00034 -0.02770 -0.03000 2.58163 R4 2.02318 0.00239 0.00011 0.00344 0.00356 2.02674 R5 1.99843 0.00825 0.00007 0.05399 0.05259 2.05102 R6 4.28315 -0.01403 0.00000 0.00000 0.00000 4.28315 R7 4.71608 -0.00211 -0.00396 0.07861 0.07243 4.78851 R8 5.94664 0.00383 -0.00087 0.13818 0.13906 6.08570 R9 2.02752 0.00138 -0.00005 0.00063 0.00058 2.02810 R10 2.02630 -0.00475 0.00012 -0.01308 -0.01127 2.01503 R11 4.30199 -0.01090 0.00000 0.00000 0.00000 4.30198 R12 4.56889 0.00144 -0.00215 0.20077 0.20649 4.77538 R13 5.66823 0.00268 -0.00357 0.28437 0.27674 5.94496 R14 2.03112 0.00166 0.00005 0.00190 0.00194 2.03306 R15 2.59489 0.00352 0.00054 -0.00460 -0.00190 2.59299 R16 2.59838 0.00204 0.00084 0.01968 0.02227 2.62064 R17 2.02816 -0.00018 0.00007 -0.00307 -0.00300 2.02516 R18 2.02937 -0.00369 -0.00037 -0.02177 -0.01790 2.01147 R19 2.02921 -0.00065 0.00001 -0.00242 -0.00241 2.02680 R20 1.99854 0.00851 0.00010 0.02709 0.02619 2.02474 A1 2.02979 0.00473 0.00027 0.03243 0.03488 2.06467 A2 2.04551 0.00067 0.00027 0.05219 0.05434 2.09985 A3 2.18672 -0.00538 -0.00031 -0.09487 -0.10153 2.08519 A4 2.11136 -0.00276 -0.00007 0.01170 0.01284 2.12420 A5 2.08002 0.00045 0.00147 -0.04876 -0.05168 2.02834 A6 1.99774 0.00348 0.00000 0.07303 0.07335 2.07109 A7 1.13893 -0.00609 0.00179 -0.03578 -0.03216 1.10677 A8 0.84068 -0.00724 0.00216 -0.02771 -0.02287 0.81781 A9 2.09250 -0.00366 -0.00032 0.05144 0.05152 2.14403 A10 2.14646 0.00211 -0.00021 -0.09851 -0.09382 2.05265 A11 1.96866 0.00229 0.00107 0.04285 0.04096 2.00962 A12 1.21363 -0.00581 0.00095 -0.08871 -0.09206 1.12157 A13 0.90955 -0.00553 0.00109 -0.10278 -0.09326 0.81629 A14 2.04294 0.00314 0.00001 0.01621 0.01675 2.05969 A15 2.05683 0.00035 -0.00002 -0.01826 -0.01977 2.03707 A16 2.16314 -0.00361 -0.00024 -0.00152 -0.00108 2.16206 A17 1.66731 -0.00271 0.00059 -0.13169 -0.13457 1.53274 A18 1.39862 0.00132 -0.00081 0.09356 0.09787 1.49649 A19 2.10078 -0.00296 -0.00067 0.00598 0.00751 2.10829 A20 2.10317 0.00142 0.00119 -0.02909 -0.02559 2.07758 A21 2.01733 0.00090 -0.00029 0.01778 0.01372 2.03105 A22 1.45930 -0.00034 -0.00053 0.01531 0.01335 1.47265 A23 1.51314 0.00019 -0.00044 0.02697 0.02387 1.53701 A24 2.12670 -0.00221 -0.00077 0.00306 0.00178 2.12848 A25 2.08559 0.00094 -0.00024 0.00341 0.00302 2.08862 A26 2.01134 0.00112 0.00040 -0.03271 -0.03397 1.97737 D1 -0.31056 0.00157 0.00215 0.09319 0.09471 -0.21585 D2 -2.97487 -0.00215 -0.00336 -0.01156 -0.01355 -2.98842 D3 3.05770 0.00131 0.00057 0.13906 0.14211 -3.08337 D4 0.39339 -0.00241 -0.00494 0.03431 0.03385 0.42724 D5 0.18586 -0.00145 -0.00164 0.03257 0.02952 0.21538 D6 2.88999 0.00109 0.00030 0.03245 0.03536 2.92534 D7 3.09895 -0.00073 -0.00005 -0.01620 -0.02166 3.07729 D8 -0.48011 0.00182 0.00189 -0.01631 -0.01582 -0.49593 D9 -1.73750 -0.00123 0.00272 -0.04658 -0.04187 -1.77937 D10 -1.72377 -0.00150 0.00292 -0.05449 -0.05054 -1.77431 D11 1.85159 -0.00313 -0.00244 -0.13122 -0.13209 1.71950 D12 1.86532 -0.00340 -0.00224 -0.13913 -0.14076 1.72456 D13 2.13412 -0.00018 0.00056 -0.00112 -0.00195 2.13217 D14 -2.00979 -0.00241 -0.00006 -0.00474 -0.00544 -2.01522 D15 1.76242 0.00179 -0.00053 0.08331 0.07696 1.83938 D16 1.92953 -0.00011 0.00030 -0.02717 -0.03690 1.89264 D17 -1.78895 0.00283 0.00107 0.08823 0.08799 -1.70096 D18 -1.62184 0.00093 0.00190 -0.02225 -0.02587 -1.64770 D19 -1.79688 -0.00642 0.00083 -0.19820 -0.19584 -1.99272 D20 2.39345 -0.00383 0.00164 -0.22445 -0.21666 2.17679 D21 -1.27412 0.00045 -0.00024 0.01995 0.01514 -1.25898 D22 0.15342 0.00037 -0.00086 0.05235 0.04901 0.20242 D23 2.90804 -0.00133 -0.00021 0.04024 0.03920 2.94724 D24 1.64741 -0.00012 -0.00138 -0.00126 -0.00832 1.63909 D25 3.07494 -0.00020 -0.00200 0.03114 0.02555 3.10049 D26 -0.45362 -0.00189 -0.00135 0.01904 0.01574 -0.43788 D27 1.20903 -0.00060 -0.00133 0.01520 0.00877 1.21780 D28 -0.22351 -0.00105 -0.00065 -0.02623 -0.02790 -0.25141 D29 -2.98389 -0.00086 0.00086 0.06145 0.06054 -2.92335 D30 -1.71088 -0.00035 -0.00018 0.03252 0.02772 -1.68316 D31 3.13977 -0.00080 0.00049 -0.00891 -0.00895 3.13081 D32 0.37938 -0.00061 0.00200 0.07877 0.07949 0.45887 Item Value Threshold Converged? Maximum Force 0.009722 0.000450 NO RMS Force 0.002984 0.000300 NO Maximum Displacement 0.459391 0.001800 NO RMS Displacement 0.101614 0.001200 NO Predicted change in Energy=-6.346423D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030858 0.392656 1.272342 2 1 0 0.032255 -0.264735 2.123563 3 6 0 1.180557 0.479662 0.509643 4 1 0 2.113509 0.072891 0.847872 5 1 0 1.195496 1.256432 -0.248247 6 6 0 -1.147550 0.865474 0.768230 7 1 0 -2.081716 0.773783 1.288548 8 1 0 -1.098404 1.663407 0.062609 9 6 0 -0.431811 -0.563823 -1.549807 10 1 0 -0.340106 0.108775 -2.384464 11 6 0 -1.634877 -0.614101 -0.891852 12 1 0 -2.506355 -0.147234 -1.305416 13 1 0 -1.805369 -1.392003 -0.185592 14 6 0 0.744556 -1.103932 -1.052202 15 1 0 1.666726 -1.055413 -1.597719 16 1 0 0.702116 -1.923867 -0.363799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075519 0.000000 3 C 1.382420 2.116000 0.000000 4 H 2.149386 2.464345 1.072502 0.000000 5 H 2.101114 3.048369 1.085353 1.856069 0.000000 6 C 1.366137 2.122790 2.373983 3.356938 2.583783 7 H 2.146740 2.498929 3.366842 4.276139 3.651686 8 H 2.086503 3.040337 2.606675 3.669164 2.350369 9 C 3.015534 3.714628 2.816013 3.554283 2.766860 10 H 3.686521 4.538774 3.290263 4.058264 2.870298 11 C 2.910665 3.463252 3.329741 4.189152 3.453133 12 H 3.657017 4.268049 4.157013 5.101789 4.097754 13 H 2.946577 3.159082 3.591968 4.309475 4.002914 14 C 2.855284 3.361117 2.266545 2.620921 2.533971 15 H 3.606968 4.140604 2.652129 2.730128 2.718043 16 H 2.914416 3.064050 2.601683 2.728959 3.220415 6 7 8 9 10 6 C 0.000000 7 H 1.073222 0.000000 8 H 1.066308 1.805896 0.000000 9 C 2.815753 3.545087 2.829273 0.000000 10 H 3.341262 4.119036 2.996675 1.075849 0.000000 11 C 2.276511 2.622981 2.527022 1.372152 2.104013 12 H 2.678047 2.785182 2.670626 2.130026 2.433623 13 H 2.537460 2.634404 3.145939 2.105618 3.038810 14 C 3.282164 4.122226 3.506775 1.386784 2.102873 15 H 4.148212 5.072210 4.218366 2.155879 2.449832 16 H 3.533153 4.213939 4.036363 2.131226 3.049745 11 12 13 14 15 11 C 0.000000 12 H 1.071669 0.000000 13 H 1.064426 1.815168 0.000000 14 C 2.434615 3.398208 2.708527 0.000000 15 H 3.404936 4.280752 3.763355 1.072539 0.000000 16 H 2.730543 3.786470 2.569459 1.071444 1.790877 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 1.498487 0.055558 0.314395 2 1 0 1.892298 0.026264 1.314793 3 6 0 1.152685 -1.139191 -0.288998 4 1 0 1.443340 -2.084783 0.125292 5 1 0 0.899808 -1.088321 -1.343255 6 6 0 1.046443 1.231244 -0.214518 7 1 0 1.233376 2.184617 0.241490 8 1 0 0.855548 1.260267 -1.263197 9 6 0 -1.450950 -0.066414 -0.301548 10 1 0 -1.802783 -0.121932 -1.316724 11 6 0 -1.187075 1.174134 0.222102 12 1 0 -1.498046 2.063056 -0.289356 13 1 0 -1.012568 1.266973 1.268014 14 6 0 -1.037941 -1.255194 0.281027 15 1 0 -1.269981 -2.209355 -0.150335 16 1 0 -0.870889 -1.297607 1.338517 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6066672 3.4905325 2.2690489 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 226.3489278088 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.000576 0.004906 -0.010364 Ang= -1.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724320. 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) = -231.608665215 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0021 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 0.005915327 -0.013575832 -0.000201821 2 1 -0.001981792 -0.000087552 -0.000035813 3 6 -0.005908113 -0.006617190 -0.021008772 4 1 0.001188797 0.004473558 0.000265064 5 1 0.008757105 -0.006586862 0.007042549 6 6 -0.014416073 0.000655829 -0.007674826 7 1 0.001694771 0.000218093 0.002800977 8 1 -0.003305733 0.003791576 -0.003863639 9 6 0.008195537 0.001726834 -0.006346542 10 1 -0.000889526 0.001184816 -0.000497074 11 6 0.009056165 0.006391031 0.010745733 12 1 -0.000711464 0.000675900 -0.000114182 13 1 -0.003445398 -0.004379174 0.004224588 14 6 -0.001390693 0.008537865 0.014783062 15 1 -0.001218709 0.003500496 -0.003514067 16 1 -0.001540200 0.000090613 0.003394762 ------------------------------------------------------------------- Cartesian Forces: Max 0.021008772 RMS 0.006434096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013579610 RMS 0.003933998 Search for a local minimum. Step number 11 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.83D-03 DEPred=-6.35D-03 R= 2.88D-01 Trust test= 2.88D-01 RLast= 6.54D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00698 0.00972 0.01150 0.01542 0.01707 Eigenvalues --- 0.02026 0.02360 0.02574 0.02614 0.03285 Eigenvalues --- 0.03454 0.04489 0.05197 0.05686 0.06567 Eigenvalues --- 0.07058 0.08517 0.09051 0.09908 0.10162 Eigenvalues --- 0.11742 0.12145 0.14367 0.14562 0.16051 Eigenvalues --- 0.17068 0.29674 0.32553 0.33161 0.38147 Eigenvalues --- 0.39039 0.39660 0.40151 0.40181 0.40312 Eigenvalues --- 0.40403 0.43207 0.46238 0.55639 0.93646 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.58631124D-03 EMin= 6.98292350D-03 Quartic linear search produced a step of -0.36559. Iteration 1 RMS(Cart)= 0.06633776 RMS(Int)= 0.00479574 Iteration 2 RMS(Cart)= 0.00581295 RMS(Int)= 0.00234649 Iteration 3 RMS(Cart)= 0.00003535 RMS(Int)= 0.00234624 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00234624 Iteration 1 RMS(Cart)= 0.00023409 RMS(Int)= 0.00015588 Iteration 2 RMS(Cart)= 0.00009274 RMS(Int)= 0.00017365 Iteration 3 RMS(Cart)= 0.00003978 RMS(Int)= 0.00019068 Iteration 4 RMS(Cart)= 0.00001768 RMS(Int)= 0.00019958 Iteration 5 RMS(Cart)= 0.00000796 RMS(Int)= 0.00020380 Iteration 6 RMS(Cart)= 0.00000360 RMS(Int)= 0.00020575 Iteration 7 RMS(Cart)= 0.00000163 RMS(Int)= 0.00020664 Iteration 8 RMS(Cart)= 0.00000074 RMS(Int)= 0.00020704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03244 0.00002 0.00010 0.00060 0.00070 2.03314 R2 2.61240 0.00490 -0.00789 0.03543 0.03068 2.64307 R3 2.58163 0.01029 0.01097 0.00847 0.02208 2.60370 R4 2.02674 -0.00058 -0.00130 0.00711 0.00581 2.03255 R5 2.05102 -0.00928 -0.01923 0.04057 0.02262 2.07364 R6 4.28315 -0.01358 0.00000 0.00000 0.00000 4.28315 R7 4.78851 -0.00165 -0.02648 0.11343 0.08654 4.87505 R8 6.08570 -0.00200 -0.05084 0.13878 0.08761 6.17332 R9 2.02810 -0.00014 -0.00021 0.00192 0.00171 2.02980 R10 2.01503 0.00230 0.00412 -0.00211 0.00145 2.01648 R11 4.30198 -0.01091 0.00000 0.00000 0.00000 4.30199 R12 4.77538 -0.00060 -0.07549 0.14565 0.06892 4.84430 R13 5.94496 0.00110 -0.10117 0.18095 0.07975 6.02472 R14 2.03306 0.00105 -0.00071 0.00278 0.00207 2.03513 R15 2.59299 0.00443 0.00069 -0.00490 -0.00733 2.58566 R16 2.62064 -0.00309 -0.00814 0.00052 -0.01010 2.61055 R17 2.02516 0.00092 0.00110 0.00287 0.00396 2.02912 R18 2.01147 0.00521 0.00654 -0.00007 0.00574 2.01721 R19 2.02680 0.00090 0.00088 -0.00019 0.00069 2.02750 R20 2.02474 0.00289 -0.00958 0.02529 0.01600 2.04074 A1 2.06467 0.00027 -0.01275 -0.01623 -0.03129 2.03339 A2 2.09985 -0.00382 -0.01986 -0.02042 -0.04283 2.05702 A3 2.08519 0.00399 0.03712 0.03998 0.08292 2.16811 A4 2.12420 -0.00032 -0.00469 -0.03013 -0.03563 2.08856 A5 2.02834 0.00605 0.01889 0.07183 0.09149 2.11982 A6 2.07109 -0.00575 -0.02681 -0.02618 -0.05213 2.01896 A7 1.10677 -0.00599 0.01176 -0.04956 -0.03753 1.06924 A8 0.81781 -0.00687 0.00836 -0.04538 -0.03600 0.78181 A9 2.14403 -0.00333 -0.01884 -0.03855 -0.05804 2.08599 A10 2.05265 0.00454 0.03430 0.05491 0.08513 2.13778 A11 2.00962 0.00011 -0.01497 -0.00148 -0.01368 1.99594 A12 1.12157 -0.00513 0.03366 -0.06555 -0.03104 1.09053 A13 0.81629 -0.00568 0.03409 -0.05032 -0.01785 0.79844 A14 2.05969 0.00198 -0.00612 0.02677 0.02168 2.08138 A15 2.03707 0.00439 0.00723 0.02043 0.02936 2.06642 A16 2.16206 -0.00632 0.00039 -0.04730 -0.04946 2.11261 A17 1.53274 0.00487 0.04920 0.01914 0.06999 1.60273 A18 1.49649 -0.00384 -0.03578 -0.03097 -0.06834 1.42815 A19 2.10829 -0.00015 -0.00274 -0.02552 -0.02799 2.08029 A20 2.07758 0.00348 0.00936 0.01626 0.02248 2.10006 A21 2.03105 -0.00335 -0.00502 -0.00062 -0.00362 2.02744 A22 1.47265 0.00471 -0.00488 0.04980 0.04563 1.51828 A23 1.53701 -0.00300 -0.00873 -0.00431 -0.01169 1.52532 A24 2.12848 -0.00291 -0.00065 -0.01103 -0.01207 2.11641 A25 2.08862 -0.00025 -0.00111 -0.03576 -0.03830 2.05032 A26 1.97737 0.00266 0.01242 0.02070 0.03478 2.01215 D1 -0.21585 -0.00050 -0.03463 0.02831 -0.00630 -0.22215 D2 -2.98842 0.00071 0.00495 -0.01347 -0.00733 -2.99576 D3 -3.08337 -0.00162 -0.05196 0.01833 -0.03779 -3.12116 D4 0.42724 -0.00041 -0.01238 -0.02345 -0.03883 0.38841 D5 0.21538 -0.00152 -0.01079 -0.01100 -0.01979 0.19558 D6 2.92534 0.00214 -0.01293 0.02954 0.01531 2.94066 D7 3.07729 0.00030 0.00792 0.00011 0.01429 3.09158 D8 -0.49593 0.00397 0.00578 0.04065 0.04940 -0.44653 D9 -1.77937 0.00251 0.01531 0.02314 0.03328 -1.74609 D10 -1.77431 0.00121 0.01848 -0.00891 0.00515 -1.76917 D11 1.71950 0.00258 0.04829 -0.01558 0.03019 1.74970 D12 1.72456 0.00127 0.05146 -0.04763 0.00206 1.72662 D13 2.13217 -0.00118 0.00071 -0.09087 -0.08766 2.04451 D14 -2.01522 -0.00419 0.00199 -0.10651 -0.10277 -2.11800 D15 1.83938 -0.00686 -0.02814 -0.05380 -0.07626 1.76312 D16 1.89264 -0.00293 0.01349 -0.04473 -0.02471 1.86793 D17 -1.70096 -0.00444 -0.03217 -0.02691 -0.05536 -1.75632 D18 -1.64770 -0.00050 0.00946 -0.01784 -0.00381 -1.65151 D19 -1.99272 0.00209 0.07160 -0.01512 0.05485 -1.93787 D20 2.17679 0.00244 0.07921 0.00991 0.08747 2.26426 D21 -1.25898 0.00177 -0.00553 0.03454 0.03158 -1.22740 D22 0.20242 0.00024 -0.01792 0.01255 -0.00462 0.19780 D23 2.94724 -0.00057 -0.01433 -0.01570 -0.03063 2.91660 D24 1.63909 0.00268 0.00304 0.03750 0.04377 1.68285 D25 3.10049 0.00116 -0.00934 0.01551 0.00757 3.10806 D26 -0.43788 0.00035 -0.00575 -0.01274 -0.01845 -0.45633 D27 1.21780 -0.00022 -0.00321 -0.02390 -0.02539 1.19241 D28 -0.25141 -0.00012 0.01020 -0.05229 -0.04171 -0.29312 D29 -2.92335 0.00041 -0.02213 0.00758 -0.01417 -2.93753 D30 -1.68316 -0.00084 -0.01013 -0.02780 -0.03661 -1.71977 D31 3.13081 -0.00074 0.00327 -0.05618 -0.05294 3.07788 D32 0.45887 -0.00022 -0.02906 0.00368 -0.02540 0.43348 Item Value Threshold Converged? Maximum Force 0.010438 0.000450 NO RMS Force 0.003233 0.000300 NO Maximum Displacement 0.313963 0.001800 NO RMS Displacement 0.069578 0.001200 NO Predicted change in Energy=-3.721961D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012719 0.395033 1.203246 2 1 0 -0.001106 -0.305137 2.020013 3 6 0 1.211481 0.498665 0.490179 4 1 0 2.107696 0.057050 0.888477 5 1 0 1.361638 1.278267 -0.267315 6 6 0 -1.192496 0.904012 0.771061 7 1 0 -2.076977 0.740891 1.358282 8 1 0 -1.257712 1.728498 0.096808 9 6 0 -0.415525 -0.555093 -1.559577 10 1 0 -0.336587 0.107754 -2.404689 11 6 0 -1.595380 -0.621610 -0.869876 12 1 0 -2.471131 -0.158771 -1.284382 13 1 0 -1.765880 -1.407715 -0.168134 14 6 0 0.743043 -1.102842 -1.043756 15 1 0 1.656753 -1.103998 -1.606124 16 1 0 0.639347 -1.907034 -0.330503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075889 0.000000 3 C 1.398654 2.111127 0.000000 4 H 2.145283 2.420454 1.075577 0.000000 5 H 2.182253 3.097758 1.097326 1.839518 0.000000 6 C 1.377819 2.107446 2.454039 3.409163 2.782425 7 H 2.123790 2.416879 3.409726 4.266128 3.841277 8 H 2.148564 3.068134 2.786422 3.840110 2.682590 9 C 2.952850 3.612158 2.821180 3.568519 2.861723 10 H 3.636171 4.456569 3.305993 4.101467 2.970259 11 C 2.813784 3.315618 3.314096 4.155136 3.566029 12 H 3.558722 4.128131 4.140401 5.072824 4.217774 13 H 2.879930 3.019617 3.596156 4.273938 4.123797 14 C 2.797503 3.252195 2.266543 2.634606 2.579768 15 H 3.583643 4.066392 2.676058 2.788264 2.748580 16 H 2.836293 2.915678 2.605426 2.738537 3.266778 6 7 8 9 10 6 C 0.000000 7 H 1.074125 0.000000 8 H 1.067075 1.799411 0.000000 9 C 2.857367 3.599153 2.944093 0.000000 10 H 3.384080 4.194016 3.119739 1.076945 0.000000 11 C 2.276513 2.655754 2.563495 1.368273 2.114753 12 H 2.643721 2.819294 2.634740 2.111473 2.425366 13 H 2.560261 2.653909 3.188144 2.118145 3.056420 14 C 3.326761 4.137832 3.649712 1.381442 2.117376 15 H 4.219163 5.111953 4.406486 2.144248 2.465655 16 H 3.531440 4.152339 4.122926 2.109768 3.051895 11 12 13 14 15 11 C 0.000000 12 H 1.073766 0.000000 13 H 1.067461 1.817484 0.000000 14 C 2.393751 3.358584 2.674763 0.000000 15 H 3.369144 4.246928 3.724845 1.072904 0.000000 16 H 2.633865 3.693424 2.461869 1.079911 1.818568 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 1.435397 -0.051172 0.310967 2 1 0 1.756154 -0.101757 1.336683 3 6 0 1.058926 -1.258915 -0.285573 4 1 0 1.291014 -2.188842 0.202523 5 1 0 0.848750 -1.325623 -1.360514 6 6 0 1.166127 1.191873 -0.218861 7 1 0 1.450179 2.072509 0.326610 8 1 0 1.018904 1.349819 -1.263862 9 6 0 -1.445811 0.038558 -0.329274 10 1 0 -1.800652 0.017095 -1.345856 11 6 0 -1.066993 1.232356 0.221648 12 1 0 -1.298769 2.144628 -0.295086 13 1 0 -0.910014 1.314487 1.274304 14 6 0 -1.132946 -1.159704 0.282822 15 1 0 -1.477527 -2.094707 -0.114867 16 1 0 -0.966240 -1.145585 1.349695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5226196 3.5424253 2.2800015 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 226.0081196492 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= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999183 0.001749 0.005080 0.040067 Ang= 4.63 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724364. 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) = -231.609568472 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0025 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 0.011329495 0.007168903 -0.005290900 2 1 -0.000741604 0.000466640 0.000585291 3 6 -0.014694562 -0.008754478 -0.019602777 4 1 -0.000869582 0.002553074 0.000115580 5 1 -0.003557784 -0.010645072 0.014309871 6 6 0.000862256 -0.014151243 -0.004932140 7 1 0.000106079 -0.000370963 0.000456399 8 1 0.003833100 0.002610216 -0.003230924 9 6 0.005843097 0.000108037 -0.003418673 10 1 -0.000931163 0.000048185 0.001276627 11 6 -0.005846267 0.012828814 0.002840242 12 1 -0.001966411 -0.001444349 0.001627049 13 1 -0.000902706 -0.001684994 0.002950738 14 6 0.002831241 0.004889453 0.013443973 15 1 0.000724016 0.002121975 0.000335063 16 1 0.003980796 0.004255802 -0.001465419 ------------------------------------------------------------------- Cartesian Forces: Max 0.019602777 RMS 0.006473331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014452032 RMS 0.003604330 Search for a local minimum. Step number 12 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -9.03D-04 DEPred=-3.72D-03 R= 2.43D-01 Trust test= 2.43D-01 RLast= 3.79D-01 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00941 0.01315 0.01507 0.01706 Eigenvalues --- 0.02077 0.02310 0.02545 0.02688 0.03313 Eigenvalues --- 0.03677 0.04690 0.04992 0.05799 0.06533 Eigenvalues --- 0.07978 0.09024 0.09384 0.09912 0.10816 Eigenvalues --- 0.11488 0.12087 0.14425 0.14710 0.16207 Eigenvalues --- 0.17629 0.27873 0.32514 0.33535 0.38764 Eigenvalues --- 0.39093 0.39854 0.40180 0.40224 0.40396 Eigenvalues --- 0.41195 0.43502 0.47774 0.56054 0.93244 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.39781086D-03 EMin= 7.43394595D-03 Quartic linear search produced a step of -0.42229. Iteration 1 RMS(Cart)= 0.04909455 RMS(Int)= 0.00293674 Iteration 2 RMS(Cart)= 0.00240096 RMS(Int)= 0.00120387 Iteration 3 RMS(Cart)= 0.00000502 RMS(Int)= 0.00120386 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120386 Iteration 1 RMS(Cart)= 0.00004487 RMS(Int)= 0.00002566 Iteration 2 RMS(Cart)= 0.00001585 RMS(Int)= 0.00002849 Iteration 3 RMS(Cart)= 0.00000626 RMS(Int)= 0.00003099 Iteration 4 RMS(Cart)= 0.00000265 RMS(Int)= 0.00003223 Iteration 5 RMS(Cart)= 0.00000116 RMS(Int)= 0.00003279 Iteration 6 RMS(Cart)= 0.00000051 RMS(Int)= 0.00003304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03314 0.00015 -0.00030 0.00041 0.00011 2.03325 R2 2.64307 -0.01377 -0.01295 -0.02763 -0.04161 2.60146 R3 2.60370 -0.00415 -0.00932 0.00701 -0.00306 2.60064 R4 2.03255 -0.00173 -0.00245 -0.00205 -0.00450 2.02804 R5 2.07364 -0.01445 -0.00955 -0.07453 -0.08457 1.98908 R6 4.28315 -0.01040 0.00000 0.00000 0.00000 4.28315 R7 4.87505 -0.00394 -0.03655 0.05147 0.01533 4.89038 R8 6.17332 -0.00382 -0.03700 -0.05687 -0.09357 6.07974 R9 2.02980 0.00022 -0.00072 0.00062 -0.00010 2.02970 R10 2.01648 0.00403 -0.00061 0.01624 0.01601 2.03249 R11 4.30199 -0.00746 0.00000 0.00000 0.00000 4.30199 R12 4.84430 -0.00344 -0.02911 -0.03143 -0.06234 4.78196 R13 6.02472 0.00118 -0.03368 -0.01115 -0.04408 5.98064 R14 2.03513 -0.00104 -0.00088 -0.00082 -0.00169 2.03344 R15 2.58566 0.00520 0.00310 0.02606 0.03020 2.61586 R16 2.61055 0.00346 0.00426 0.00609 0.01108 2.62162 R17 2.02912 0.00035 -0.00167 0.00392 0.00225 2.03137 R18 2.01721 0.00204 -0.00242 0.00981 0.00695 2.02416 R19 2.02750 0.00044 -0.00029 0.00288 0.00258 2.03008 R20 2.04074 -0.00213 -0.00676 -0.01113 -0.01816 2.02258 A1 2.03339 0.00178 0.01321 0.03311 0.04667 2.08005 A2 2.05702 -0.00053 0.01809 -0.01298 0.00581 2.06283 A3 2.16811 -0.00102 -0.03502 -0.01251 -0.04855 2.11956 A4 2.08856 0.00084 0.01505 0.00114 0.01205 2.10061 A5 2.11982 -0.00235 -0.03863 -0.01413 -0.05557 2.06425 A6 2.01896 0.00005 0.02201 -0.03272 -0.01441 2.00455 A7 1.06924 -0.00374 0.01585 -0.02479 -0.01018 1.05905 A8 0.78181 -0.00343 0.01520 -0.03793 -0.02343 0.75838 A9 2.08599 0.00089 0.02451 -0.03111 -0.00659 2.07941 A10 2.13778 -0.00512 -0.03595 0.01672 -0.01810 2.11968 A11 1.99594 0.00358 0.00578 0.02836 0.03310 2.02904 A12 1.09053 -0.00205 0.01311 0.01461 0.02821 1.11874 A13 0.79844 -0.00212 0.00754 0.01730 0.02461 0.82306 A14 2.08138 -0.00306 -0.00916 -0.01648 -0.02644 2.05494 A15 2.06642 -0.00053 -0.01240 0.01167 -0.00146 2.06496 A16 2.11261 0.00339 0.02089 0.00722 0.02962 2.14222 A17 1.60273 -0.00577 -0.02956 -0.00801 -0.03805 1.56468 A18 1.42815 0.00278 0.02886 -0.02063 0.00833 1.43648 A19 2.08029 0.00293 0.01182 -0.00423 0.00670 2.08699 A20 2.10006 -0.00088 -0.00949 0.03918 0.03079 2.13085 A21 2.02744 -0.00117 0.00153 -0.02951 -0.02834 1.99910 A22 1.51828 -0.00343 -0.01927 -0.02706 -0.04528 1.47301 A23 1.52532 0.00026 0.00494 -0.01961 -0.01636 1.50896 A24 2.11641 -0.00238 0.00510 -0.03485 -0.03185 2.08456 A25 2.05032 0.00371 0.01617 0.04607 0.06013 2.11045 A26 2.01215 -0.00071 -0.01469 0.03820 0.02054 2.03269 D1 -0.22215 -0.00103 0.00266 -0.10236 -0.10015 -0.32230 D2 -2.99576 0.00357 0.00310 0.04942 0.05146 -2.94430 D3 -3.12116 -0.00206 0.01596 -0.13793 -0.12139 3.04064 D4 0.38841 0.00254 0.01640 0.01384 0.03022 0.41863 D5 0.19558 0.00135 0.00836 -0.01096 -0.00340 0.19219 D6 2.94066 0.00024 -0.00647 0.03674 0.02964 2.97030 D7 3.09158 0.00268 -0.00603 0.03093 0.02297 3.11455 D8 -0.44653 0.00157 -0.02086 0.07863 0.05601 -0.39052 D9 -1.74609 -0.00403 -0.01405 -0.04321 -0.05471 -1.80080 D10 -1.76917 -0.00386 -0.00217 -0.05356 -0.05346 -1.82263 D11 1.74970 0.00022 -0.01275 0.09630 0.08285 1.83255 D12 1.72662 0.00038 -0.00087 0.08595 0.08410 1.81072 D13 2.04451 0.00306 0.03702 -0.00394 0.03336 2.07788 D14 -2.11800 0.00094 0.04340 -0.03490 0.00804 -2.10995 D15 1.76312 0.00344 0.03220 -0.04951 -0.01869 1.74443 D16 1.86793 0.00295 0.01043 -0.03551 -0.02627 1.84166 D17 -1.75632 0.00195 0.02338 -0.01638 0.00559 -1.75073 D18 -1.65151 0.00145 0.00161 -0.00238 -0.00199 -1.65350 D19 -1.93787 0.00221 -0.02316 -0.00657 -0.02978 -1.96765 D20 2.26426 -0.00148 -0.03694 -0.00436 -0.04184 2.22242 D21 -1.22740 0.00015 -0.01334 0.02383 0.01032 -1.21709 D22 0.19780 -0.00003 0.00195 -0.00409 -0.00220 0.19561 D23 2.91660 0.00205 0.01294 0.00325 0.01663 2.93323 D24 1.68285 -0.00094 -0.01848 0.03735 0.01864 1.70149 D25 3.10806 -0.00112 -0.00320 0.00942 0.00612 3.11418 D26 -0.45633 0.00096 0.00779 0.01676 0.02495 -0.43138 D27 1.19241 -0.00015 0.01072 0.02909 0.04078 1.23319 D28 -0.29312 0.00140 0.01761 0.06508 0.08252 -0.21061 D29 -2.93753 0.00015 0.00599 -0.05618 -0.05064 -2.98817 D30 -1.71977 0.00127 0.01546 0.01932 0.03561 -1.68417 D31 3.07788 0.00282 0.02235 0.05531 0.07734 -3.12797 D32 0.43348 0.00157 0.01073 -0.06595 -0.05582 0.37766 Item Value Threshold Converged? Maximum Force 0.014762 0.000450 NO RMS Force 0.003223 0.000300 NO Maximum Displacement 0.182699 0.001800 NO RMS Displacement 0.049423 0.001200 NO Predicted change in Energy=-2.938332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017590 0.363566 1.213656 2 1 0 -0.019377 -0.314499 2.048237 3 6 0 1.178625 0.463113 0.480709 4 1 0 2.109023 0.117426 0.888885 5 1 0 1.264958 1.250927 -0.211975 6 6 0 -1.164725 0.904473 0.762581 7 1 0 -2.054024 0.783388 1.352593 8 1 0 -1.177788 1.701279 0.040274 9 6 0 -0.411962 -0.568220 -1.553363 10 1 0 -0.340876 0.107457 -2.387803 11 6 0 -1.613019 -0.620491 -0.867152 12 1 0 -2.481266 -0.139528 -1.279892 13 1 0 -1.827690 -1.390016 -0.153650 14 6 0 0.755588 -1.138007 -1.066764 15 1 0 1.661573 -1.054867 -1.638025 16 1 0 0.723256 -1.918032 -0.334603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075948 0.000000 3 C 1.376635 2.120621 0.000000 4 H 2.130763 2.461858 1.073195 0.000000 5 H 2.091831 3.034572 1.052575 1.791413 0.000000 6 C 1.376197 2.109651 2.401155 3.369395 2.640672 7 H 2.118287 2.414346 3.363448 4.241402 3.698933 8 H 2.143649 3.072002 2.698096 3.745912 2.496688 9 C 2.951124 3.631807 2.780480 3.576318 2.814370 10 H 3.628304 4.467645 3.265538 4.091306 2.936060 11 C 2.820818 3.336588 3.283932 4.181123 3.494884 12 H 3.565834 4.143423 4.105813 5.083343 4.136183 13 H 2.889573 3.045494 3.588096 4.342461 4.067241 14 C 2.828370 3.313905 2.266544 2.689323 2.587880 15 H 3.584231 4.118527 2.650761 2.821303 2.740001 16 H 2.846183 2.966605 2.557723 2.749611 3.217262 6 7 8 9 10 6 C 0.000000 7 H 1.074071 0.000000 8 H 1.075546 1.825512 0.000000 9 C 2.845887 3.601082 2.876941 0.000000 10 H 3.352444 4.169211 3.022622 1.076049 0.000000 11 C 2.276513 2.663199 2.530506 1.384253 2.112022 12 H 2.644790 2.822108 2.613516 2.130864 2.422754 13 H 2.558062 2.653993 3.164819 2.153795 3.073188 14 C 3.347511 4.176000 3.609019 1.387304 2.120980 15 H 4.194029 5.111618 4.298255 2.131559 2.433714 16 H 3.568588 4.225824 4.105351 2.143849 3.074184 11 12 13 14 15 11 C 0.000000 12 H 1.074957 0.000000 13 H 1.071138 1.805354 0.000000 14 C 2.432688 3.394055 2.751475 0.000000 15 H 3.392032 4.257842 3.806659 1.074271 0.000000 16 H 2.724959 3.784919 2.611297 1.070301 1.823294 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 1.435932 -0.102977 0.326599 2 1 0 1.783200 -0.145075 1.344095 3 6 0 0.999107 -1.258030 -0.281810 4 1 0 1.268452 -2.216877 0.117956 5 1 0 0.834664 -1.242502 -1.321344 6 6 0 1.203887 1.133827 -0.230527 7 1 0 1.539247 2.012443 0.288315 8 1 0 1.007901 1.247857 -1.281900 9 6 0 -1.438139 0.079728 -0.317972 10 1 0 -1.782690 0.087781 -1.337335 11 6 0 -1.020642 1.280146 0.230526 12 1 0 -1.216204 2.198846 -0.292233 13 1 0 -0.843507 1.394868 1.280669 14 6 0 -1.192808 -1.145853 0.284004 15 1 0 -1.530250 -2.046285 -0.194968 16 1 0 -0.984842 -1.212099 1.331814 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5474956 3.5441386 2.2870476 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 226.3734035519 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= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 -0.002477 -0.001301 0.016079 Ang= -1.87 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724379. 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) = -231.609968777 A.U. after 12 cycles NFock= 12 Conv=0.66D-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 -0.003524526 0.004258357 0.001424506 2 1 0.000765266 0.000529081 -0.000068861 3 6 0.001989572 -0.018750477 0.002534560 4 1 0.000207670 -0.003926116 -0.001444985 5 1 0.002555814 0.010532745 -0.012905467 6 6 -0.004980387 -0.013254652 -0.009455491 7 1 -0.001343597 0.001948814 -0.001659513 8 1 0.001482790 -0.000614162 0.004223999 9 6 -0.005559682 -0.009382302 0.005312340 10 1 0.000855204 -0.000443948 0.000368162 11 6 0.005429258 0.012151068 0.003334663 12 1 0.000335448 -0.000543899 -0.000278758 13 1 0.003145572 -0.001855411 -0.000255937 14 6 -0.000728821 0.023597968 0.009108426 15 1 0.000120903 -0.002016159 0.000929962 16 1 -0.000750483 -0.002230907 -0.001167603 ------------------------------------------------------------------- Cartesian Forces: Max 0.023597968 RMS 0.006484308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016806122 RMS 0.003298776 Search for a local minimum. Step number 13 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -4.00D-04 DEPred=-2.94D-03 R= 1.36D-01 Trust test= 1.36D-01 RLast= 3.60D-01 DXMaxT set to 3.00D+00 ITU= 0 0 0 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00719 0.01066 0.01406 0.01609 0.01730 Eigenvalues --- 0.02110 0.02277 0.02559 0.02854 0.03621 Eigenvalues --- 0.03834 0.04714 0.05480 0.05825 0.07066 Eigenvalues --- 0.08328 0.09084 0.09747 0.10465 0.10848 Eigenvalues --- 0.11366 0.12090 0.14330 0.14780 0.16284 Eigenvalues --- 0.17706 0.27996 0.33147 0.34173 0.38958 Eigenvalues --- 0.39086 0.39899 0.40180 0.40183 0.40399 Eigenvalues --- 0.42832 0.43873 0.49098 0.56157 0.91830 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.11707171D-03 EMin= 7.19280277D-03 Quartic linear search produced a step of -0.45651. Iteration 1 RMS(Cart)= 0.03885656 RMS(Int)= 0.00136415 Iteration 2 RMS(Cart)= 0.00127126 RMS(Int)= 0.00047702 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00047702 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047702 Iteration 1 RMS(Cart)= 0.00003146 RMS(Int)= 0.00001653 Iteration 2 RMS(Cart)= 0.00001031 RMS(Int)= 0.00001829 Iteration 3 RMS(Cart)= 0.00000384 RMS(Int)= 0.00001978 Iteration 4 RMS(Cart)= 0.00000158 RMS(Int)= 0.00002049 Iteration 5 RMS(Cart)= 0.00000068 RMS(Int)= 0.00002080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03325 -0.00041 -0.00005 -0.00008 -0.00014 2.03311 R2 2.60146 0.00484 0.01900 -0.00625 0.01236 2.61383 R3 2.60064 0.00074 0.00140 -0.00301 -0.00215 2.59849 R4 2.02804 0.00090 0.00206 -0.00166 0.00040 2.02844 R5 1.98908 0.01681 0.03861 0.00891 0.04768 2.03676 R6 4.28315 -0.01133 0.00000 0.00000 0.00000 4.28315 R7 4.89038 -0.00355 -0.00700 -0.02993 -0.03674 4.85365 R8 6.07974 -0.00006 0.04272 -0.07429 -0.03199 6.04775 R9 2.02970 -0.00002 0.00005 -0.00187 -0.00182 2.02788 R10 2.03249 -0.00183 -0.00731 -0.00743 -0.01498 2.01751 R11 4.30199 -0.00769 0.00000 0.00000 0.00000 4.30198 R12 4.78196 -0.00210 0.02846 -0.04457 -0.01527 4.76670 R13 5.98064 -0.00093 0.02012 -0.04318 -0.02344 5.95720 R14 2.03344 -0.00051 0.00077 -0.00076 0.00001 2.03345 R15 2.61586 -0.00755 -0.01379 -0.00931 -0.02272 2.59314 R16 2.62162 -0.00559 -0.00506 0.00044 -0.00409 2.61754 R17 2.03137 -0.00041 -0.00103 -0.00112 -0.00215 2.02922 R18 2.02416 0.00092 -0.00317 0.00376 0.00095 2.02510 R19 2.03008 -0.00055 -0.00118 0.00003 -0.00115 2.02893 R20 2.02258 0.00055 0.00829 -0.00658 0.00208 2.02466 A1 2.08005 -0.00175 -0.02130 -0.00365 -0.02455 2.05550 A2 2.06283 -0.00052 -0.00265 -0.00371 -0.00604 2.05679 A3 2.11956 0.00187 0.02216 0.00477 0.02593 2.14549 A4 2.10061 0.00065 -0.00550 0.00240 -0.00149 2.09913 A5 2.06425 0.00003 0.02537 0.00942 0.03643 2.10069 A6 2.00455 0.00066 0.00658 -0.02092 -0.01359 1.99095 A7 1.05905 -0.00328 0.00465 0.01425 0.01853 1.07758 A8 0.75838 -0.00300 0.01070 0.00847 0.01951 0.77789 A9 2.07941 0.00323 0.00301 0.02092 0.02423 2.10364 A10 2.11968 -0.00040 0.00826 -0.02460 -0.01643 2.10325 A11 2.02904 -0.00313 -0.01511 0.00856 -0.00653 2.02251 A12 1.11874 -0.00286 -0.01288 0.01980 0.00675 1.12549 A13 0.82306 -0.00347 -0.01124 0.00996 -0.00083 0.82223 A14 2.05494 0.00087 0.01207 -0.00690 0.00489 2.05983 A15 2.06496 -0.00154 0.00067 -0.00818 -0.00773 2.05723 A16 2.14222 0.00061 -0.01352 0.01305 -0.00004 2.14218 A17 1.56468 0.00076 0.01737 -0.02806 -0.01092 1.55377 A18 1.43648 0.00159 -0.00380 0.04137 0.03722 1.47370 A19 2.08699 0.00034 -0.00306 0.02055 0.01765 2.10465 A20 2.13085 -0.00390 -0.01405 -0.01707 -0.03095 2.09990 A21 1.99910 0.00276 0.01294 -0.00312 0.00959 2.00868 A22 1.47301 0.00438 0.02067 0.05466 0.07516 1.54816 A23 1.50896 -0.00231 0.00747 -0.02494 -0.01735 1.49162 A24 2.08456 0.00247 0.01454 -0.00088 0.01412 2.09868 A25 2.11045 -0.00226 -0.02745 0.00709 -0.01951 2.09094 A26 2.03269 -0.00143 -0.00938 -0.00736 -0.01635 2.01634 D1 -0.32230 0.00201 0.04572 0.00500 0.05116 -0.27114 D2 -2.94430 -0.00100 -0.02349 0.03030 0.00663 -2.93767 D3 3.04064 0.00421 0.05541 0.01910 0.07550 3.11613 D4 0.41863 0.00121 -0.01379 0.04440 0.03097 0.44960 D5 0.19219 0.00071 0.00155 0.00204 0.00355 0.19574 D6 2.97030 -0.00084 -0.01353 0.01955 0.00640 2.97670 D7 3.11455 -0.00163 -0.01049 -0.01194 -0.02307 3.09148 D8 -0.39052 -0.00318 -0.02557 0.00557 -0.02022 -0.41074 D9 -1.80080 0.00300 0.02498 -0.00476 0.02042 -1.78038 D10 -1.82263 0.00193 0.02441 -0.03829 -0.01356 -1.83619 D11 1.83255 0.00015 -0.03782 0.01299 -0.02390 1.80865 D12 1.81072 -0.00093 -0.03839 -0.02054 -0.05788 1.75284 D13 2.07788 -0.00219 -0.01523 -0.04534 -0.06068 2.01719 D14 -2.10995 0.00009 -0.00367 -0.04952 -0.05330 -2.16325 D15 1.74443 0.00064 0.00853 0.01452 0.02242 1.76685 D16 1.84166 -0.00122 0.01199 -0.01595 -0.00471 1.83695 D17 -1.75073 0.00037 -0.00255 0.03426 0.03138 -1.71935 D18 -1.65350 -0.00149 0.00091 0.00379 0.00425 -1.64925 D19 -1.96765 -0.00151 0.01360 -0.03746 -0.02344 -1.99108 D20 2.22242 -0.00160 0.01910 -0.05923 -0.03978 2.18264 D21 -1.21709 -0.00173 -0.00471 -0.01789 -0.02229 -1.23938 D22 0.19561 0.00051 0.00100 0.01171 0.01281 0.20842 D23 2.93323 -0.00115 -0.00759 0.01227 0.00451 2.93774 D24 1.70149 -0.00223 -0.00851 -0.02967 -0.03788 1.66361 D25 3.11418 0.00001 -0.00280 -0.00008 -0.00277 3.11141 D26 -0.43138 -0.00165 -0.01139 0.00049 -0.01108 -0.44246 D27 1.23319 -0.00256 -0.01862 0.01125 -0.00739 1.22580 D28 -0.21061 -0.00200 -0.03767 0.00827 -0.02941 -0.24002 D29 -2.98817 0.00212 0.02312 0.01342 0.03686 -2.95130 D30 -1.68417 -0.00235 -0.01625 0.02292 0.00665 -1.67752 D31 -3.12797 -0.00179 -0.03531 0.01994 -0.01538 3.13984 D32 0.37766 0.00233 0.02548 0.02509 0.05090 0.42856 Item Value Threshold Converged? Maximum Force 0.016281 0.000450 NO RMS Force 0.002786 0.000300 NO Maximum Displacement 0.178438 0.001800 NO RMS Displacement 0.038467 0.001200 NO Predicted change in Energy=-1.711128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018124 0.385765 1.223085 2 1 0 -0.024162 -0.288138 2.060687 3 6 0 1.203537 0.459158 0.514150 4 1 0 2.109194 0.062107 0.931683 5 1 0 1.359383 1.245071 -0.206767 6 6 0 -1.166733 0.902056 0.753669 7 1 0 -2.073507 0.783390 1.315128 8 1 0 -1.166996 1.685190 0.028059 9 6 0 -0.439486 -0.566534 -1.561989 10 1 0 -0.382369 0.096705 -2.407416 11 6 0 -1.622556 -0.627729 -0.869440 12 1 0 -2.513999 -0.183071 -1.270307 13 1 0 -1.786305 -1.400904 -0.145702 14 6 0 0.743756 -1.093760 -1.071497 15 1 0 1.646661 -1.024881 -1.648362 16 1 0 0.715343 -1.886456 -0.351270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075876 0.000000 3 C 1.383177 2.111273 0.000000 4 H 2.135941 2.438961 1.073405 0.000000 5 H 2.140528 3.066965 1.077808 1.804908 0.000000 6 C 1.375061 2.104834 2.423160 3.386577 2.724217 7 H 2.131079 2.429784 3.389057 4.261721 3.783391 8 H 2.126289 3.054778 2.712723 3.766213 2.575158 9 C 2.978744 3.657018 2.839352 3.620685 2.890410 10 H 3.663945 4.498929 3.343952 4.166374 3.032376 11 C 2.845639 3.354971 3.329031 4.200700 3.583082 12 H 3.598920 4.160031 4.173346 5.126675 4.263074 13 H 2.884740 3.035053 3.582512 4.298380 4.110994 14 C 2.825003 3.324049 2.266545 2.685737 2.568440 15 H 3.589883 4.134185 2.659922 2.837625 2.704332 16 H 2.850911 2.986474 2.547389 2.717662 3.200333 6 7 8 9 10 6 C 0.000000 7 H 1.073107 0.000000 8 H 1.067618 1.814264 0.000000 9 C 2.836884 3.573530 2.850927 0.000000 10 H 3.355037 4.145940 3.011721 1.076056 0.000000 11 C 2.276511 2.639498 2.522426 1.372233 2.104338 12 H 2.662538 2.795095 2.643969 2.129724 2.432106 13 H 2.548796 2.643416 3.152414 2.125080 3.054377 14 C 3.311266 4.142058 3.547191 1.385140 2.114248 15 H 4.171094 5.088396 4.251063 2.137652 2.439484 16 H 3.541031 4.205074 4.055089 2.131118 3.060333 11 12 13 14 15 11 C 0.000000 12 H 1.073819 0.000000 13 H 1.071639 1.810358 0.000000 14 C 2.420216 3.388488 2.711576 0.000000 15 H 3.384114 4.261768 3.766250 1.073664 0.000000 16 H 2.705303 3.764944 2.556612 1.071402 1.814418 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 1.455821 0.052710 0.307185 2 1 0 1.815344 0.061027 1.321180 3 6 0 1.152220 -1.172240 -0.258944 4 1 0 1.500868 -2.079854 0.195897 5 1 0 0.970948 -1.252830 -1.318338 6 6 0 1.062682 1.249223 -0.244712 7 1 0 1.279924 2.175778 0.251131 8 1 0 0.842423 1.318928 -1.287035 9 6 0 -1.456816 -0.053105 -0.307846 10 1 0 -1.825020 -0.079005 -1.318613 11 6 0 -1.160411 1.170008 0.239109 12 1 0 -1.468310 2.075765 -0.248630 13 1 0 -0.972137 1.261251 1.290127 14 6 0 -1.051753 -1.247634 0.264551 15 1 0 -1.307539 -2.182657 -0.197032 16 1 0 -0.846957 -1.292171 1.315254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5469018 3.5209213 2.2666508 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 226.0510798358 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998601 0.002541 -0.002357 -0.052759 Ang= 6.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724335. 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) = -231.611347507 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0023 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 -0.001200995 -0.000118366 0.000291345 2 1 0.000304823 0.000161867 0.000500698 3 6 -0.002035382 -0.006260612 -0.015417110 4 1 -0.000447918 -0.002738729 -0.000109666 5 1 -0.002371932 -0.002174914 0.002385668 6 6 -0.002064147 -0.011409716 -0.009017488 7 1 0.000135719 0.001280263 0.000873188 8 1 0.000310915 0.004008830 -0.000484207 9 6 0.004037360 0.000236459 -0.001480703 10 1 0.000284558 0.000160016 0.000001644 11 6 0.000103081 0.005657380 0.010144132 12 1 0.000328609 0.000395846 -0.000206694 13 1 0.000295751 -0.000597601 0.000381761 14 6 0.002321476 0.012996276 0.012534133 15 1 -0.000064716 -0.000048672 0.000086706 16 1 0.000062797 -0.001548326 -0.000483408 ------------------------------------------------------------------- Cartesian Forces: Max 0.015417110 RMS 0.004631854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012644820 RMS 0.002249728 Search for a local minimum. Step number 14 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 14 DE= -1.38D-03 DEPred=-1.71D-03 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 5.0454D+00 6.9076D-01 Trust test= 8.06D-01 RLast= 2.30D-01 DXMaxT set to 3.00D+00 ITU= 1 0 0 0 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00810 0.01104 0.01492 0.01588 0.01767 Eigenvalues --- 0.02261 0.02552 0.02850 0.02978 0.03551 Eigenvalues --- 0.03907 0.04797 0.05686 0.05998 0.07373 Eigenvalues --- 0.08678 0.09142 0.09881 0.10608 0.11421 Eigenvalues --- 0.11559 0.12221 0.14284 0.14730 0.16878 Eigenvalues --- 0.18114 0.28328 0.33378 0.34267 0.39025 Eigenvalues --- 0.39104 0.39904 0.40179 0.40268 0.40398 Eigenvalues --- 0.43675 0.44347 0.49445 0.55533 0.91586 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.01780240D-04 EMin= 8.10322663D-03 Quartic linear search produced a step of -0.13929. Iteration 1 RMS(Cart)= 0.01647023 RMS(Int)= 0.00023322 Iteration 2 RMS(Cart)= 0.00024300 RMS(Int)= 0.00008231 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008231 Iteration 1 RMS(Cart)= 0.00001610 RMS(Int)= 0.00001191 Iteration 2 RMS(Cart)= 0.00000706 RMS(Int)= 0.00001330 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.00001466 Iteration 4 RMS(Cart)= 0.00000140 RMS(Int)= 0.00001538 Iteration 5 RMS(Cart)= 0.00000062 RMS(Int)= 0.00001571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 0.00028 0.00002 0.00018 0.00019 2.03331 R2 2.61383 0.00032 -0.00172 -0.00165 -0.00332 2.61051 R3 2.59849 -0.00127 0.00030 0.00065 0.00108 2.59957 R4 2.02844 0.00059 -0.00006 0.00030 0.00025 2.02869 R5 2.03676 -0.00328 -0.00664 -0.00236 -0.00906 2.02770 R6 4.28315 -0.01264 0.00000 0.00000 0.00000 4.28315 R7 4.85365 -0.00419 0.00512 0.00358 0.00878 4.86242 R8 6.04775 0.00019 0.00446 0.02599 0.03048 6.07823 R9 2.02788 0.00020 0.00025 0.00027 0.00052 2.02840 R10 2.01751 0.00132 0.00209 -0.00121 0.00094 2.01845 R11 4.30198 -0.00933 0.00000 0.00000 0.00000 4.30199 R12 4.76670 -0.00100 0.00213 0.03977 0.04172 4.80841 R13 5.95720 0.00080 0.00327 0.05386 0.05717 6.01436 R14 2.03345 0.00011 0.00000 0.00017 0.00017 2.03362 R15 2.59314 0.00252 0.00316 0.00262 0.00572 2.59887 R16 2.61754 -0.00184 0.00057 -0.00893 -0.00849 2.60904 R17 2.02922 -0.00003 0.00030 -0.00059 -0.00029 2.02893 R18 2.02510 -0.00034 -0.00013 0.00650 0.00633 2.03143 R19 2.02893 -0.00010 0.00016 -0.00001 0.00015 2.02908 R20 2.02466 0.00016 -0.00029 0.00361 0.00329 2.02795 A1 2.05550 0.00031 0.00342 0.00106 0.00438 2.05988 A2 2.05679 0.00048 0.00084 -0.00121 -0.00044 2.05635 A3 2.14549 -0.00073 -0.00361 -0.00201 -0.00543 2.14007 A4 2.09913 -0.00118 0.00021 0.00600 0.00615 2.10528 A5 2.10069 -0.00067 -0.00507 -0.01658 -0.02175 2.07894 A6 1.99095 0.00192 0.00189 0.02532 0.02728 2.01823 A7 1.07758 -0.00444 -0.00258 -0.00167 -0.00422 1.07336 A8 0.77789 -0.00411 -0.00272 0.00108 -0.00171 0.77618 A9 2.10364 0.00023 -0.00338 0.00150 -0.00197 2.10166 A10 2.10325 -0.00012 0.00229 0.00950 0.01177 2.11502 A11 2.02251 -0.00022 0.00091 -0.01592 -0.01502 2.00749 A12 1.12549 -0.00417 -0.00094 -0.01787 -0.01874 1.10675 A13 0.82223 -0.00383 0.00012 -0.01504 -0.01496 0.80726 A14 2.05983 0.00024 -0.00068 -0.00067 -0.00131 2.05851 A15 2.05723 0.00004 0.00108 -0.00063 0.00049 2.05772 A16 2.14218 -0.00027 0.00001 -0.00121 -0.00132 2.14086 A17 1.55377 -0.00061 0.00152 0.00752 0.00912 1.56289 A18 1.47370 -0.00077 -0.00518 -0.00732 -0.01252 1.46119 A19 2.10465 -0.00024 -0.00246 -0.00038 -0.00288 2.10177 A20 2.09990 0.00001 0.00431 -0.00927 -0.00504 2.09486 A21 2.00868 0.00021 -0.00134 0.00646 0.00520 2.01389 A22 1.54816 -0.00169 -0.01047 -0.00290 -0.01343 1.53473 A23 1.49162 0.00026 0.00242 0.01506 0.01758 1.50920 A24 2.09868 -0.00067 -0.00197 0.00123 -0.00063 2.09805 A25 2.09094 -0.00030 0.00272 -0.00115 0.00154 2.09248 A26 2.01634 0.00035 0.00228 -0.01045 -0.00815 2.00819 D1 -0.27114 0.00106 -0.00713 0.03729 0.03009 -0.24105 D2 -2.93767 0.00040 -0.00092 -0.00499 -0.00591 -2.94359 D3 3.11613 0.00072 -0.01052 0.04775 0.03706 -3.12999 D4 0.44960 0.00006 -0.00431 0.00547 0.00106 0.45066 D5 0.19574 0.00053 -0.00049 0.00821 0.00775 0.20349 D6 2.97670 0.00011 -0.00089 -0.01088 -0.01190 2.96480 D7 3.09148 0.00084 0.00321 -0.00196 0.00143 3.09291 D8 -0.41074 0.00042 0.00282 -0.02105 -0.01822 -0.42896 D9 -1.78038 -0.00166 -0.00284 -0.00838 -0.01125 -1.79163 D10 -1.83619 -0.00094 0.00189 -0.00610 -0.00421 -1.84040 D11 1.80865 -0.00153 0.00333 -0.04408 -0.04090 1.76775 D12 1.75284 -0.00081 0.00806 -0.04181 -0.03386 1.71898 D13 2.01719 0.00159 0.00845 0.00515 0.01355 2.03074 D14 -2.16325 0.00108 0.00742 0.00559 0.01292 -2.15033 D15 1.76685 -0.00056 -0.00312 0.00429 0.00137 1.76823 D16 1.83695 -0.00021 0.00066 0.00281 0.00368 1.84063 D17 -1.71935 -0.00087 -0.00437 -0.01079 -0.01506 -1.73440 D18 -1.64925 -0.00052 -0.00059 -0.01228 -0.01275 -1.66200 D19 -1.99108 0.00033 0.00326 -0.00051 0.00255 -1.98854 D20 2.18264 0.00043 0.00554 0.00023 0.00567 2.18830 D21 -1.23938 0.00129 0.00310 0.01380 0.01690 -1.22247 D22 0.20842 0.00005 -0.00178 0.00979 0.00802 0.21644 D23 2.93774 0.00004 -0.00063 0.00230 0.00168 2.93942 D24 1.66361 0.00133 0.00528 0.00141 0.00670 1.67031 D25 3.11141 0.00009 0.00039 -0.00260 -0.00219 3.10922 D26 -0.44246 0.00008 0.00154 -0.01009 -0.00853 -0.45099 D27 1.22580 -0.00060 0.00103 0.00015 0.00117 1.22697 D28 -0.24002 0.00004 0.00410 -0.01552 -0.01138 -0.25141 D29 -2.95130 0.00158 -0.00513 0.01443 0.00929 -2.94202 D30 -1.67752 -0.00067 -0.00093 0.01253 0.01161 -1.66591 D31 3.13984 -0.00003 0.00214 -0.00314 -0.00095 3.13889 D32 0.42856 0.00151 -0.00709 0.02681 0.01972 0.44828 Item Value Threshold Converged? Maximum Force 0.003681 0.000450 NO RMS Force 0.000858 0.000300 NO Maximum Displacement 0.056669 0.001800 NO RMS Displacement 0.016593 0.001200 NO Predicted change in Energy=-2.924917D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012892 0.390956 1.223371 2 1 0 -0.035926 -0.287614 2.056972 3 6 0 1.195000 0.461171 0.512024 4 1 0 2.096704 0.032119 0.906135 5 1 0 1.330010 1.253085 -0.199315 6 6 0 -1.168534 0.914564 0.751736 7 1 0 -2.075957 0.801077 1.313745 8 1 0 -1.175362 1.709568 0.038437 9 6 0 -0.429014 -0.570864 -1.559391 10 1 0 -0.373357 0.098727 -2.400011 11 6 0 -1.611800 -0.630595 -0.860254 12 1 0 -2.502529 -0.183443 -1.259521 13 1 0 -1.771597 -1.411699 -0.139184 14 6 0 0.751299 -1.096848 -1.073198 15 1 0 1.652059 -1.030376 -1.653834 16 1 0 0.725997 -1.901858 -0.364005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075980 0.000000 3 C 1.381421 2.112516 0.000000 4 H 2.138148 2.444333 1.073537 0.000000 5 H 2.121816 3.054565 1.073014 1.816755 0.000000 6 C 1.375636 2.105155 2.418537 3.385902 2.694776 7 H 2.130647 2.428861 3.384885 4.262457 3.754234 8 H 2.134187 3.059663 2.720550 3.777983 2.557693 9 C 2.977272 3.648676 2.827238 3.580735 2.875894 10 H 3.655610 4.486404 3.327319 4.127499 3.012817 11 C 2.832787 3.333350 3.309565 4.160808 3.555185 12 H 3.580786 4.134502 4.150375 5.088171 4.228003 13 H 2.879328 3.016492 3.568251 4.259232 4.089580 14 C 2.834261 3.327543 2.266543 2.646212 2.573084 15 H 3.603521 4.143798 2.669186 2.807142 2.726451 16 H 2.878416 3.007896 2.563454 2.689305 3.216461 6 7 8 9 10 6 C 0.000000 7 H 1.073382 0.000000 8 H 1.068117 1.806332 0.000000 9 C 2.845118 3.584628 2.882788 0.000000 10 H 3.351329 4.145374 3.030520 1.076147 0.000000 11 C 2.276513 2.644125 2.544501 1.375262 2.106302 12 H 2.651474 2.787999 2.651331 2.130607 2.431813 13 H 2.562991 2.664586 3.182665 2.127563 3.057418 14 C 3.325947 4.158484 3.581023 1.380645 2.110612 15 H 4.186323 5.104786 4.285485 2.133291 2.435973 16 H 3.573004 4.239298 4.101161 2.129446 3.058798 11 12 13 14 15 11 C 0.000000 12 H 1.073665 0.000000 13 H 1.074988 1.816047 0.000000 14 C 2.418052 3.384734 2.708601 0.000000 15 H 3.382657 4.258330 3.763109 1.073743 0.000000 16 H 2.706966 3.765405 2.555147 1.073143 1.811279 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 1.455381 -0.032158 0.311855 2 1 0 1.802516 -0.044736 1.330222 3 6 0 1.074762 -1.231173 -0.258949 4 1 0 1.326833 -2.163953 0.208879 5 1 0 0.902402 -1.274190 -1.317155 6 6 0 1.143057 1.186359 -0.244960 7 1 0 1.418080 2.097313 0.251703 8 1 0 0.948612 1.282949 -1.290778 9 6 0 -1.455362 0.029399 -0.310989 10 1 0 -1.811971 0.033160 -1.326325 11 6 0 -1.079764 1.230063 0.244599 12 1 0 -1.325181 2.154918 -0.242401 13 1 0 -0.897486 1.300032 1.301708 14 6 0 -1.132148 -1.187396 0.255689 15 1 0 -1.448077 -2.101520 -0.210670 16 1 0 -0.951295 -1.254530 1.311351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5519685 3.5228208 2.2710875 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 226.1429759113 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999532 -0.001819 0.001608 0.030496 Ang= -3.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724403. 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) = -231.611544649 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0023 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 -0.000092622 -0.001324551 0.000651832 2 1 0.000151353 0.000063408 0.000235288 3 6 -0.003455554 -0.009675527 -0.012590563 4 1 -0.000147168 0.000397472 0.000398536 5 1 0.001271178 -0.000723845 -0.000456894 6 6 -0.004422600 -0.011912194 -0.008525003 7 1 0.000217870 0.000462442 0.001090873 8 1 0.001860112 0.002934555 -0.001479603 9 6 -0.000418108 0.002106660 -0.001013004 10 1 0.000161287 -0.000002593 -0.000110821 11 6 0.000908727 0.005675781 0.010458848 12 1 -0.000074318 -0.000330864 -0.000242169 13 1 0.000191732 0.001613216 -0.000929785 14 6 0.003747796 0.009549584 0.012163954 15 1 0.000267066 0.000907259 0.000367350 16 1 -0.000166751 0.000259197 -0.000018841 ------------------------------------------------------------------- Cartesian Forces: Max 0.012590563 RMS 0.004389840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011946643 RMS 0.002118759 Search for a local minimum. Step number 15 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -1.97D-04 DEPred=-2.92D-04 R= 6.74D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 5.0454D+00 3.9368D-01 Trust test= 6.74D-01 RLast= 1.31D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 0 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00795 0.01014 0.01449 0.01712 0.01909 Eigenvalues --- 0.02257 0.02518 0.02849 0.03055 0.03496 Eigenvalues --- 0.04029 0.04777 0.05797 0.06211 0.07649 Eigenvalues --- 0.08792 0.09345 0.10103 0.10936 0.11489 Eigenvalues --- 0.11642 0.12796 0.14168 0.15121 0.16860 Eigenvalues --- 0.18215 0.30257 0.33398 0.34259 0.39027 Eigenvalues --- 0.39111 0.39901 0.40191 0.40265 0.40399 Eigenvalues --- 0.43749 0.44136 0.49509 0.55697 0.90551 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-7.01917178D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75853 0.24147 Iteration 1 RMS(Cart)= 0.00612671 RMS(Int)= 0.00004571 Iteration 2 RMS(Cart)= 0.00004631 RMS(Int)= 0.00002388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002388 Iteration 1 RMS(Cart)= 0.00000787 RMS(Int)= 0.00000531 Iteration 2 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000591 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000649 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03331 0.00014 -0.00005 0.00008 0.00003 2.03334 R2 2.61051 0.00069 0.00080 0.00255 0.00335 2.61386 R3 2.59957 0.00024 -0.00026 -0.00348 -0.00376 2.59581 R4 2.02869 -0.00014 -0.00006 0.00029 0.00023 2.02892 R5 2.02770 0.00003 0.00219 0.00422 0.00642 2.03412 R6 4.28315 -0.01195 0.00000 0.00000 0.00000 4.28315 R7 4.86242 -0.00359 -0.00212 0.01731 0.01518 4.87760 R8 6.07823 -0.00050 -0.00736 0.01226 0.00491 6.08314 R9 2.02840 0.00034 -0.00013 -0.00001 -0.00014 2.02826 R10 2.01845 0.00316 -0.00023 0.00155 0.00131 2.01976 R11 4.30199 -0.00941 0.00000 0.00000 0.00000 4.30198 R12 4.80841 -0.00162 -0.01007 0.01921 0.00920 4.81761 R13 6.01436 -0.00076 -0.01380 0.01985 0.00605 6.02041 R14 2.03362 0.00009 -0.00004 0.00005 0.00001 2.03363 R15 2.59887 0.00117 -0.00138 0.00176 0.00038 2.59925 R16 2.60904 0.00158 0.00205 0.00384 0.00592 2.61496 R17 2.02893 0.00001 0.00007 0.00007 0.00014 2.02907 R18 2.03143 -0.00170 -0.00153 -0.00362 -0.00514 2.02629 R19 2.02908 0.00008 -0.00004 0.00000 -0.00004 2.02904 R20 2.02795 -0.00030 -0.00079 0.00071 -0.00008 2.02787 A1 2.05988 0.00015 -0.00106 0.00199 0.00095 2.06083 A2 2.05635 0.00026 0.00011 0.00380 0.00391 2.06026 A3 2.14007 -0.00028 0.00131 -0.00521 -0.00393 2.13613 A4 2.10528 -0.00099 -0.00148 -0.00424 -0.00569 2.09958 A5 2.07894 0.00162 0.00525 0.00000 0.00526 2.08420 A6 2.01823 -0.00067 -0.00659 0.00376 -0.00283 2.01540 A7 1.07336 -0.00429 0.00102 -0.00765 -0.00658 1.06678 A8 0.77618 -0.00391 0.00041 -0.00767 -0.00722 0.76896 A9 2.10166 0.00001 0.00048 0.00022 0.00070 2.10237 A10 2.11502 -0.00148 -0.00284 -0.00861 -0.01144 2.10358 A11 2.00749 0.00117 0.00363 0.00388 0.00748 2.01497 A12 1.10675 -0.00389 0.00452 -0.00863 -0.00412 1.10263 A13 0.80726 -0.00347 0.00361 -0.00763 -0.00399 0.80328 A14 2.05851 0.00044 0.00032 0.00209 0.00240 2.06091 A15 2.05772 -0.00005 -0.00012 0.00115 0.00102 2.05873 A16 2.14086 -0.00033 0.00032 -0.00198 -0.00166 2.13920 A17 1.56289 -0.00142 -0.00220 -0.01111 -0.01334 1.54955 A18 1.46119 0.00061 0.00302 0.00551 0.00855 1.46974 A19 2.10177 -0.00022 0.00070 -0.00330 -0.00258 2.09919 A20 2.09486 0.00005 0.00122 0.00248 0.00371 2.09857 A21 2.01389 -0.00004 -0.00126 0.00180 0.00052 2.01440 A22 1.53473 -0.00021 0.00324 -0.00204 0.00121 1.53594 A23 1.50920 -0.00155 -0.00425 -0.00072 -0.00499 1.50421 A24 2.09805 -0.00003 0.00015 0.00049 0.00061 2.09866 A25 2.09248 -0.00039 -0.00037 0.00037 -0.00001 2.09248 A26 2.00819 0.00022 0.00197 0.00184 0.00382 2.01201 D1 -0.24105 0.00019 -0.00727 0.00704 -0.00021 -0.24126 D2 -2.94359 0.00043 0.00143 0.00732 0.00876 -2.93483 D3 -3.12999 -0.00045 -0.00895 0.00379 -0.00513 -3.13512 D4 0.45066 -0.00021 -0.00026 0.00406 0.00384 0.45450 D5 0.20349 0.00045 -0.00187 0.00964 0.00774 0.21123 D6 2.96480 -0.00020 0.00287 -0.00349 -0.00056 2.96424 D7 3.09291 0.00107 -0.00035 0.01265 0.01225 3.10516 D8 -0.42896 0.00042 0.00440 -0.00048 0.00395 -0.42502 D9 -1.79163 -0.00009 0.00272 -0.00324 -0.00055 -1.79218 D10 -1.84040 -0.00019 0.00102 -0.00353 -0.00254 -1.84295 D11 1.76775 0.00025 0.00988 -0.00107 0.00884 1.77659 D12 1.71898 0.00016 0.00818 -0.00135 0.00684 1.72582 D13 2.03074 0.00017 -0.00327 -0.00155 -0.00480 2.02594 D14 -2.15033 0.00028 -0.00312 -0.00082 -0.00391 -2.15424 D15 1.76823 0.00056 -0.00033 0.00370 0.00332 1.77154 D16 1.84063 0.00051 -0.00089 -0.00283 -0.00378 1.83686 D17 -1.73440 -0.00026 0.00364 -0.00933 -0.00573 -1.74014 D18 -1.66200 -0.00031 0.00308 -0.01587 -0.01283 -1.67482 D19 -1.98854 -0.00010 -0.00062 -0.01310 -0.01368 -2.00221 D20 2.18830 -0.00002 -0.00137 -0.01083 -0.01215 2.17616 D21 -1.22247 0.00009 -0.00408 -0.00257 -0.00670 -1.22917 D22 0.21644 -0.00003 -0.00194 -0.00247 -0.00442 0.21202 D23 2.93942 -0.00062 -0.00041 0.00066 0.00026 2.93968 D24 1.67031 0.00032 -0.00162 0.00352 0.00185 1.67215 D25 3.10922 0.00021 0.00053 0.00361 0.00412 3.11334 D26 -0.45099 -0.00039 0.00206 0.00674 0.00881 -0.44218 D27 1.22697 -0.00161 -0.00028 0.00133 0.00101 1.22799 D28 -0.25141 0.00032 0.00275 0.00341 0.00615 -0.24526 D29 -2.94202 0.00075 -0.00224 -0.00386 -0.00611 -2.94812 D30 -1.66591 -0.00190 -0.00280 -0.00487 -0.00771 -1.67362 D31 3.13889 0.00002 0.00023 -0.00279 -0.00257 3.13632 D32 0.44828 0.00045 -0.00476 -0.01006 -0.01483 0.43346 Item Value Threshold Converged? Maximum Force 0.003131 0.000450 NO RMS Force 0.000665 0.000300 NO Maximum Displacement 0.032827 0.001800 NO RMS Displacement 0.006146 0.001200 NO Predicted change in Energy=-7.306159D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011190 0.386341 1.222461 2 1 0 -0.036635 -0.292527 2.055898 3 6 0 1.195236 0.461852 0.511434 4 1 0 2.095397 0.034659 0.911381 5 1 0 1.336515 1.259861 -0.197003 6 6 0 -1.166481 0.911149 0.748576 7 1 0 -2.074419 0.805757 1.311187 8 1 0 -1.157991 1.706984 0.035183 9 6 0 -0.433230 -0.567958 -1.559042 10 1 0 -0.379605 0.100885 -2.400395 11 6 0 -1.615932 -0.635677 -0.860096 12 1 0 -2.507420 -0.190620 -1.260211 13 1 0 -1.773565 -1.413956 -0.139547 14 6 0 0.750153 -1.095964 -1.073602 15 1 0 1.651354 -1.026349 -1.653144 16 1 0 0.725317 -1.896466 -0.359372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075996 0.000000 3 C 1.383195 2.114702 0.000000 4 H 2.136439 2.441829 1.073659 0.000000 5 H 2.129413 3.061211 1.076411 1.818114 0.000000 6 C 1.373644 2.105821 2.415742 3.381507 2.698278 7 H 2.129212 2.431746 3.383566 4.259320 3.757036 8 H 2.126196 3.055941 2.704596 3.761506 2.544875 9 C 2.974048 3.647046 2.828300 3.586097 2.885839 10 H 3.655037 4.486753 3.330040 4.134959 3.023778 11 C 2.833565 3.333910 3.314865 4.166707 3.570672 12 H 3.583286 4.136635 4.156212 5.094358 4.243835 13 H 2.877757 3.015711 3.571584 4.262840 4.101853 14 C 2.831113 3.325405 2.266545 2.651066 2.581115 15 H 3.599297 4.140628 2.666118 2.810641 2.728778 16 H 2.867645 2.997786 2.557497 2.687225 3.219057 6 7 8 9 10 6 C 0.000000 7 H 1.073309 0.000000 8 H 1.068810 1.811143 0.000000 9 C 2.837343 3.580337 2.870922 0.000000 10 H 3.345403 4.140662 3.019517 1.076151 0.000000 11 C 2.276511 2.646207 2.549371 1.375463 2.107973 12 H 2.654663 2.791477 2.664565 2.129307 2.431582 13 H 2.561919 2.668758 3.185864 2.127717 3.057663 14 C 3.319988 4.157159 3.567482 1.383776 2.114043 15 H 4.178798 5.101496 4.267784 2.136462 2.440049 16 H 3.562184 4.234537 4.085018 2.132223 3.062032 11 12 13 14 15 11 C 0.000000 12 H 1.073740 0.000000 13 H 1.072268 1.814107 0.000000 14 C 2.419877 3.386185 2.709747 0.000000 15 H 3.384777 4.260075 3.764478 1.073722 0.000000 16 H 2.705876 3.764573 2.554516 1.073101 1.813421 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 1.453382 -0.005847 0.314758 2 1 0 1.800606 -0.011202 1.333175 3 6 0 1.097237 -1.213471 -0.257984 4 1 0 1.371325 -2.138307 0.213500 5 1 0 0.932258 -1.266498 -1.320353 6 6 0 1.118976 1.202149 -0.247217 7 1 0 1.382473 2.120909 0.241087 8 1 0 0.925804 1.278248 -1.295667 9 6 0 -1.453552 0.007057 -0.313358 10 1 0 -1.811562 0.004181 -1.328209 11 6 0 -1.103374 1.213743 0.246269 12 1 0 -1.366986 2.133382 -0.241266 13 1 0 -0.920940 1.287498 1.300326 14 6 0 -1.110060 -1.206102 0.256811 15 1 0 -1.407246 -2.126386 -0.209705 16 1 0 -0.921386 -1.266994 1.311439 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5507970 3.5248237 2.2734766 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 226.1409120841 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.000765 0.000109 -0.008706 Ang= 1.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724420. 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) = -231.611614474 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0023 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 0.001929333 -0.000981583 0.000282040 2 1 0.000211958 0.000005762 0.000077222 3 6 -0.003493403 -0.009006156 -0.012790320 4 1 0.000046715 0.000198602 -0.000022659 5 1 0.000243435 -0.002630126 0.001150722 6 6 -0.004729103 -0.010275384 -0.008203684 7 1 -0.000044834 0.000567008 0.000567979 8 1 0.000532541 0.002432421 -0.001248353 9 6 0.001283420 -0.000634922 -0.000157988 10 1 0.000148693 -0.000002992 0.000105355 11 6 0.001980510 0.007909460 0.008252381 12 1 -0.000132981 -0.000218470 0.000000562 13 1 0.000146896 0.000103222 0.000268869 14 6 0.001924967 0.012113647 0.012082365 15 1 0.000117982 0.000541842 0.000271788 16 1 -0.000166128 -0.000122332 -0.000636278 ------------------------------------------------------------------- Cartesian Forces: Max 0.012790320 RMS 0.004348946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011760709 RMS 0.002044828 Search for a local minimum. Step number 16 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -6.98D-05 DEPred=-7.31D-05 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 5.33D-02 DXNew= 5.0454D+00 1.5985D-01 Trust test= 9.56D-01 RLast= 5.33D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 0 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00770 0.01063 0.01438 0.01742 0.01993 Eigenvalues --- 0.02305 0.02588 0.02853 0.03060 0.03361 Eigenvalues --- 0.04132 0.04741 0.05797 0.06243 0.07655 Eigenvalues --- 0.08732 0.09346 0.10318 0.11029 0.11423 Eigenvalues --- 0.11838 0.12158 0.14036 0.14896 0.16829 Eigenvalues --- 0.17888 0.30909 0.33411 0.34827 0.38993 Eigenvalues --- 0.39097 0.39889 0.40197 0.40262 0.40407 Eigenvalues --- 0.43373 0.44664 0.48422 0.57245 0.81236 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-3.75516888D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91312 0.05528 0.03161 Iteration 1 RMS(Cart)= 0.00305004 RMS(Int)= 0.00000792 Iteration 2 RMS(Cart)= 0.00000827 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 Iteration 1 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00005 -0.00001 -0.00001 -0.00002 2.03332 R2 2.61386 -0.00026 -0.00019 -0.00069 -0.00088 2.61298 R3 2.59581 0.00177 0.00029 0.00135 0.00164 2.59745 R4 2.02892 -0.00005 -0.00003 0.00005 0.00002 2.02894 R5 2.03412 -0.00192 -0.00027 -0.00318 -0.00345 2.03067 R6 4.28315 -0.01176 0.00000 0.00000 0.00000 4.28315 R7 4.87760 -0.00397 -0.00160 -0.00404 -0.00563 4.87197 R8 6.08314 -0.00071 -0.00139 -0.00112 -0.00251 6.08063 R9 2.02826 0.00028 0.00000 0.00035 0.00035 2.02861 R10 2.01976 0.00233 -0.00014 0.00309 0.00295 2.02271 R11 4.30198 -0.00914 0.00000 0.00000 0.00000 4.30198 R12 4.81761 -0.00178 -0.00212 0.00409 0.00197 4.81959 R13 6.02041 -0.00030 -0.00233 0.00366 0.00133 6.02174 R14 2.03363 -0.00008 -0.00001 -0.00004 -0.00005 2.03358 R15 2.59925 0.00037 -0.00021 0.00094 0.00072 2.59997 R16 2.61496 -0.00097 -0.00025 -0.00058 -0.00082 2.61413 R17 2.02907 0.00002 0.00000 -0.00007 -0.00007 2.02900 R18 2.02629 -0.00011 0.00025 -0.00189 -0.00164 2.02465 R19 2.02904 -0.00001 0.00000 -0.00012 -0.00012 2.02892 R20 2.02787 -0.00026 -0.00010 -0.00012 -0.00021 2.02765 A1 2.06083 -0.00013 -0.00022 0.00168 0.00146 2.06229 A2 2.06026 0.00013 -0.00033 0.00130 0.00097 2.06124 A3 2.13613 0.00005 0.00051 -0.00280 -0.00229 2.13385 A4 2.09958 -0.00035 0.00030 -0.00083 -0.00053 2.09906 A5 2.08420 0.00099 0.00023 0.00308 0.00331 2.08751 A6 2.01540 -0.00070 -0.00062 -0.00208 -0.00270 2.01270 A7 1.06678 -0.00409 0.00071 0.00169 0.00240 1.06918 A8 0.76896 -0.00375 0.00068 0.00198 0.00267 0.77162 A9 2.10237 0.00039 0.00000 0.00087 0.00088 2.10324 A10 2.10358 -0.00086 0.00062 -0.00208 -0.00146 2.10212 A11 2.01497 0.00037 -0.00017 0.00110 0.00093 2.01590 A12 1.10263 -0.00369 0.00095 -0.00179 -0.00083 1.10179 A13 0.80328 -0.00350 0.00082 -0.00173 -0.00090 0.80237 A14 2.06091 0.00014 -0.00017 0.00186 0.00169 2.06260 A15 2.05873 -0.00005 -0.00010 0.00166 0.00156 2.06029 A16 2.13920 -0.00008 0.00019 -0.00374 -0.00355 2.13564 A17 1.54955 -0.00047 0.00087 -0.00117 -0.00029 1.54925 A18 1.46974 -0.00006 -0.00035 0.00510 0.00475 1.47449 A19 2.09919 0.00035 0.00032 0.00095 0.00126 2.10045 A20 2.09857 -0.00032 -0.00016 -0.00175 -0.00192 2.09665 A21 2.01440 -0.00017 -0.00021 -0.00082 -0.00103 2.01337 A22 1.53594 0.00003 0.00032 0.00237 0.00270 1.53864 A23 1.50421 -0.00111 -0.00012 -0.00257 -0.00269 1.50152 A24 2.09866 -0.00025 -0.00003 0.00162 0.00159 2.10025 A25 2.09248 -0.00048 -0.00005 -0.00245 -0.00250 2.08998 A26 2.01201 0.00020 -0.00007 0.00027 0.00020 2.01221 D1 -0.24126 0.00016 -0.00093 0.00163 0.00070 -0.24056 D2 -2.93483 0.00048 -0.00057 0.00173 0.00115 -2.93367 D3 -3.13512 -0.00007 -0.00073 0.00058 -0.00015 -3.13527 D4 0.45450 0.00025 -0.00037 0.00067 0.00030 0.45481 D5 0.21123 0.00035 -0.00092 -0.00115 -0.00206 0.20917 D6 2.96424 0.00011 0.00043 -0.00124 -0.00081 2.96342 D7 3.10516 0.00054 -0.00111 -0.00004 -0.00115 3.10402 D8 -0.42502 0.00031 0.00023 -0.00013 0.00010 -0.42492 D9 -1.79218 -0.00021 0.00040 -0.00153 -0.00113 -1.79331 D10 -1.84295 -0.00012 0.00035 -0.00162 -0.00127 -1.84422 D11 1.77659 0.00003 0.00052 -0.00167 -0.00114 1.77544 D12 1.72582 0.00013 0.00048 -0.00176 -0.00129 1.72453 D13 2.02594 0.00067 -0.00001 -0.00144 -0.00145 2.02449 D14 -2.15424 0.00051 -0.00007 0.00016 0.00009 -2.15415 D15 1.77154 -0.00025 -0.00033 -0.00040 -0.00073 1.77081 D16 1.83686 0.00006 0.00021 -0.00427 -0.00406 1.83280 D17 -1.74014 -0.00046 0.00097 -0.00049 0.00048 -1.73966 D18 -1.67482 -0.00014 0.00152 -0.00436 -0.00284 -1.67767 D19 -2.00221 0.00065 0.00111 -0.00684 -0.00573 -2.00794 D20 2.17616 0.00023 0.00088 -0.00752 -0.00664 2.16951 D21 -1.22917 0.00053 0.00005 -0.00028 -0.00023 -1.22940 D22 0.21202 0.00015 0.00013 0.00486 0.00499 0.21701 D23 2.93968 -0.00028 -0.00008 0.00016 0.00009 2.93977 D24 1.67215 0.00059 -0.00037 -0.00109 -0.00146 1.67069 D25 3.11334 0.00021 -0.00029 0.00406 0.00377 3.11711 D26 -0.44218 -0.00022 -0.00050 -0.00065 -0.00114 -0.44332 D27 1.22799 -0.00120 -0.00013 0.00180 0.00167 1.22966 D28 -0.24526 0.00005 -0.00017 0.00353 0.00335 -0.24191 D29 -2.94812 0.00138 0.00024 0.00492 0.00516 -2.94297 D30 -1.67362 -0.00128 0.00030 0.00258 0.00288 -1.67074 D31 3.13632 -0.00003 0.00025 0.00431 0.00456 3.14088 D32 0.43346 0.00129 0.00066 0.00570 0.00636 0.43982 Item Value Threshold Converged? Maximum Force 0.002333 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.011341 0.001800 NO RMS Displacement 0.003051 0.001200 NO Predicted change in Energy=-2.063156D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011122 0.386020 1.224483 2 1 0 -0.037092 -0.291693 2.058823 3 6 0 1.194005 0.461280 0.512396 4 1 0 2.094314 0.034006 0.911955 5 1 0 1.337696 1.256707 -0.195684 6 6 0 -1.166277 0.912169 0.748898 7 1 0 -2.075669 0.807683 1.309678 8 1 0 -1.154678 1.708631 0.033912 9 6 0 -0.433623 -0.567418 -1.561734 10 1 0 -0.381177 0.100468 -2.403888 11 6 0 -1.614593 -0.635621 -0.859164 12 1 0 -2.509232 -0.195845 -1.257981 13 1 0 -1.767564 -1.413677 -0.138664 14 6 0 0.749134 -1.094348 -1.074845 15 1 0 1.652212 -1.023409 -1.651180 16 1 0 0.721306 -1.896982 -0.363293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075985 0.000000 3 C 1.382730 2.115184 0.000000 4 H 2.135714 2.442187 1.073669 0.000000 5 H 2.129499 3.061109 1.074584 1.815029 0.000000 6 C 1.374511 2.107189 2.414573 3.380711 2.698300 7 H 2.130670 2.434264 3.383255 4.259755 3.757499 8 H 2.127404 3.057868 2.702063 3.759159 2.543399 9 C 2.978229 3.652628 2.830090 3.587661 2.886363 10 H 3.660671 4.493102 3.334081 4.138512 3.027800 11 C 2.833423 3.334883 3.312490 4.164283 3.568910 12 H 3.585161 4.137856 4.156923 5.094515 4.247027 13 H 2.874161 3.013690 3.565141 4.256018 4.095954 14 C 2.832501 3.329006 2.266544 2.651427 2.578137 15 H 3.598486 4.141651 2.663703 2.807711 2.723291 16 H 2.870104 3.003126 2.559624 2.690748 3.217730 6 7 8 9 10 6 C 0.000000 7 H 1.073492 0.000000 8 H 1.070369 1.813149 0.000000 9 C 2.839891 3.582209 2.871656 0.000000 10 H 3.348925 4.142708 3.021152 1.076125 0.000000 11 C 2.276511 2.645674 2.550416 1.375845 2.109340 12 H 2.656838 2.790684 2.670362 2.130372 2.435061 13 H 2.561030 2.669656 3.186569 2.126190 3.057113 14 C 3.319781 4.157305 3.565184 1.383340 2.114602 15 H 4.177405 5.100653 4.264060 2.136968 2.442199 16 H 3.562481 4.235223 4.083814 2.130226 3.060931 11 12 13 14 15 11 C 0.000000 12 H 1.073701 0.000000 13 H 1.071397 1.812748 0.000000 14 C 2.417469 3.384936 2.704103 0.000000 15 H 3.383738 4.261112 3.759638 1.073659 0.000000 16 H 2.700620 3.759083 2.545293 1.072988 1.813386 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 1.455033 -0.007975 0.315048 2 1 0 1.804403 -0.013044 1.332722 3 6 0 1.095370 -1.214138 -0.257451 4 1 0 1.368131 -2.139516 0.213765 5 1 0 0.928798 -1.269863 -1.317582 6 6 0 1.121255 1.200281 -0.248859 7 1 0 1.385216 2.120139 0.237527 8 1 0 0.926810 1.273466 -1.298871 9 6 0 -1.456003 0.009270 -0.313774 10 1 0 -1.816250 0.007706 -1.327808 11 6 0 -1.100436 1.214034 0.247533 12 1 0 -1.365225 2.136228 -0.234422 13 1 0 -0.916120 1.283125 1.300693 14 6 0 -1.112179 -1.203391 0.256197 15 1 0 -1.407443 -2.124603 -0.209562 16 1 0 -0.926552 -1.262124 1.311372 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5554839 3.5207515 2.2731565 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 226.1350588698 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 -0.000256 0.000770 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=4724406. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.611641281 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0023 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 0.001090890 -0.000439254 -0.000295141 2 1 0.000221611 -0.000017152 -0.000025061 3 6 -0.002815291 -0.010101744 -0.011768450 4 1 0.000046277 0.000033102 0.000037066 5 1 0.000018385 -0.001532261 0.000336215 6 6 -0.004450240 -0.009984923 -0.008946999 7 1 0.000123490 0.000693242 0.000537982 8 1 0.000402829 0.001561133 -0.000390689 9 6 0.001100021 -0.000199942 0.000285452 10 1 0.000102784 0.000051882 0.000179302 11 6 0.001847607 0.008186771 0.007651367 12 1 -0.000074926 -0.000006666 -0.000017462 13 1 0.000006370 -0.000366872 0.000766511 14 6 0.002217488 0.011710907 0.011897663 15 1 0.000075562 0.000448908 0.000120280 16 1 0.000087144 -0.000037131 -0.000368035 ------------------------------------------------------------------- Cartesian Forces: Max 0.011897663 RMS 0.004258842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011876319 RMS 0.002032461 Search for a local minimum. Step number 17 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -2.68D-05 DEPred=-2.06D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 5.0454D+00 6.4218D-02 Trust test= 1.30D+00 RLast= 2.14D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00922 0.00992 0.01267 0.01719 0.01992 Eigenvalues --- 0.02456 0.02583 0.02820 0.02882 0.03154 Eigenvalues --- 0.04258 0.05210 0.05853 0.06232 0.07548 Eigenvalues --- 0.08096 0.09278 0.10245 0.10869 0.11051 Eigenvalues --- 0.11822 0.12631 0.14272 0.15220 0.16883 Eigenvalues --- 0.20717 0.32762 0.33598 0.35131 0.37606 Eigenvalues --- 0.39075 0.39391 0.39993 0.40277 0.40407 Eigenvalues --- 0.40556 0.44502 0.46424 0.54755 0.59330 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-3.31408030D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53093 -0.22999 -0.23743 -0.06352 Iteration 1 RMS(Cart)= 0.00549644 RMS(Int)= 0.00004903 Iteration 2 RMS(Cart)= 0.00004638 RMS(Int)= 0.00003223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003223 Iteration 1 RMS(Cart)= 0.00000403 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 -0.00002 0.00001 0.00019 0.00020 2.03351 R2 2.61298 -0.00002 0.00033 -0.00336 -0.00305 2.60993 R3 2.59745 0.00130 -0.00019 0.00468 0.00446 2.60191 R4 2.02894 0.00004 0.00010 0.00029 0.00039 2.02933 R5 2.03067 -0.00075 -0.00048 -0.00375 -0.00424 2.02643 R6 4.28315 -0.01188 0.00000 0.00000 0.00000 4.28315 R7 4.87197 -0.00379 0.00214 -0.00916 -0.00699 4.86498 R8 6.08063 -0.00070 0.00208 -0.01152 -0.00945 6.07117 R9 2.02861 0.00011 0.00018 0.00049 0.00067 2.02928 R10 2.02271 0.00112 0.00202 -0.00186 0.00017 2.02288 R11 4.30198 -0.00933 0.00000 0.00000 0.00000 4.30198 R12 4.81959 -0.00201 0.00647 0.01938 0.02587 4.84546 R13 6.02174 -0.00018 0.00616 0.00607 0.01222 6.03396 R14 2.03358 -0.00010 -0.00001 -0.00002 -0.00003 2.03355 R15 2.59997 0.00039 0.00086 0.00206 0.00295 2.60291 R16 2.61413 -0.00054 0.00080 -0.00270 -0.00188 2.61225 R17 2.02900 0.00007 -0.00001 0.00011 0.00009 2.02909 R18 2.02465 0.00049 -0.00202 0.00082 -0.00118 2.02346 R19 2.02892 0.00003 -0.00007 0.00019 0.00012 2.02904 R20 2.02765 -0.00018 0.00007 -0.00011 -0.00002 2.02763 A1 2.06229 -0.00038 0.00134 0.00027 0.00162 2.06391 A2 2.06124 -0.00005 0.00167 -0.00189 -0.00020 2.06103 A3 2.13385 0.00050 -0.00274 0.00183 -0.00095 2.13290 A4 2.09906 -0.00011 -0.00160 -0.00167 -0.00329 2.09577 A5 2.08751 0.00024 0.00196 0.00621 0.00815 2.09566 A6 2.01270 -0.00018 -0.00055 -0.00116 -0.00173 2.01097 A7 1.06918 -0.00419 -0.00098 0.00397 0.00299 1.07217 A8 0.77162 -0.00386 -0.00086 0.00381 0.00299 0.77461 A9 2.10324 0.00036 0.00055 -0.00400 -0.00355 2.09969 A10 2.10212 -0.00081 -0.00347 -0.00326 -0.00680 2.09532 A11 2.01590 0.00031 0.00179 0.00000 0.00164 2.01754 A12 1.10179 -0.00370 -0.00287 -0.00874 -0.01162 1.09017 A13 0.80237 -0.00360 -0.00263 -0.00981 -0.01240 0.78997 A14 2.06260 -0.00013 0.00154 -0.00174 -0.00021 2.06240 A15 2.06029 -0.00026 0.00116 -0.00103 0.00012 2.06041 A16 2.13564 0.00042 -0.00247 0.00230 -0.00015 2.13549 A17 1.54925 -0.00060 -0.00359 -0.00178 -0.00540 1.54385 A18 1.47449 -0.00009 0.00430 -0.00361 0.00072 1.47521 A19 2.10045 0.00027 -0.00029 -0.00015 -0.00046 2.09998 A20 2.09665 -0.00019 -0.00022 0.00439 0.00415 2.10081 A21 2.01337 -0.00014 -0.00006 0.00141 0.00129 2.01467 A22 1.53864 -0.00013 0.00094 0.00728 0.00822 1.54686 A23 1.50152 -0.00103 -0.00181 -0.00986 -0.01168 1.48983 A24 2.10025 -0.00030 0.00099 -0.00291 -0.00192 2.09833 A25 2.08998 -0.00019 -0.00123 0.00498 0.00375 2.09372 A26 2.01221 0.00004 0.00074 -0.00087 -0.00016 2.01204 D1 -0.24056 0.00016 0.00222 0.00787 0.01008 -0.23048 D2 -2.93367 0.00034 0.00287 -0.00037 0.00250 -2.93118 D3 -3.13527 -0.00012 0.00073 0.00714 0.00790 -3.12737 D4 0.45481 0.00006 0.00139 -0.00109 0.00032 0.45512 D5 0.20917 0.00039 0.00173 0.00841 0.01010 0.21926 D6 2.96342 0.00004 -0.00136 -0.01337 -0.01469 2.94873 D7 3.10402 0.00063 0.00317 0.00943 0.01252 3.11653 D8 -0.42492 0.00028 0.00008 -0.01236 -0.01227 -0.43719 D9 -1.79331 -0.00006 -0.00148 0.00395 0.00250 -1.79081 D10 -1.84422 -0.00017 -0.00171 -0.00266 -0.00433 -1.84855 D11 1.77544 0.00010 -0.00055 -0.00364 -0.00419 1.77125 D12 1.72453 -0.00001 -0.00078 -0.01026 -0.01102 1.71351 D13 2.02449 0.00043 -0.00135 -0.00620 -0.00754 2.01695 D14 -2.15415 0.00023 -0.00031 -0.00908 -0.00942 -2.16357 D15 1.77081 -0.00022 0.00070 0.00911 0.00976 1.78057 D16 1.83280 0.00016 -0.00306 0.01110 0.00799 1.84079 D17 -1.73966 -0.00052 -0.00243 -0.01245 -0.01491 -1.75456 D18 -1.67767 -0.00015 -0.00618 -0.01046 -0.01668 -1.69435 D19 -2.00794 0.00070 -0.00700 0.00159 -0.00541 -2.01335 D20 2.16951 0.00034 -0.00682 0.00123 -0.00556 2.16395 D21 -1.22940 0.00046 -0.00107 -0.00209 -0.00319 -1.23259 D22 0.21701 -0.00003 0.00183 -0.00732 -0.00551 0.21150 D23 2.93977 -0.00023 0.00023 0.00850 0.00874 2.94851 D24 1.67069 0.00058 0.00021 -0.00451 -0.00434 1.66635 D25 3.11711 0.00009 0.00310 -0.00974 -0.00666 3.11045 D26 -0.44332 -0.00011 0.00150 0.00608 0.00759 -0.43574 D27 1.22966 -0.00123 0.00127 -0.00317 -0.00193 1.22773 D28 -0.24191 0.00001 0.00291 0.00372 0.00662 -0.23529 D29 -2.94297 0.00115 0.00149 0.00083 0.00232 -2.94065 D30 -1.67074 -0.00136 -0.00005 -0.00066 -0.00074 -1.67148 D31 3.14088 -0.00012 0.00159 0.00623 0.00781 -3.13449 D32 0.43982 0.00102 0.00017 0.00334 0.00351 0.44333 Item Value Threshold Converged? Maximum Force 0.001387 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.024524 0.001800 NO RMS Displacement 0.005496 0.001200 NO Predicted change in Energy=-4.490028D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011117 0.384729 1.222885 2 1 0 -0.038661 -0.290957 2.058910 3 6 0 1.193939 0.461712 0.514022 4 1 0 2.090974 0.028547 0.915153 5 1 0 1.345498 1.252578 -0.194125 6 6 0 -1.167595 0.910098 0.742877 7 1 0 -2.074623 0.812774 1.309422 8 1 0 -1.147757 1.713830 0.036121 9 6 0 -0.435420 -0.569962 -1.563399 10 1 0 -0.384997 0.097930 -2.405649 11 6 0 -1.617816 -0.641942 -0.860549 12 1 0 -2.512380 -0.200633 -1.257966 13 1 0 -1.769402 -1.413498 -0.133726 14 6 0 0.748164 -1.091398 -1.075431 15 1 0 1.651844 -1.010431 -1.649615 16 1 0 0.726999 -1.895405 -0.365220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076089 0.000000 3 C 1.381115 2.114827 0.000000 4 H 2.132456 2.438362 1.073876 0.000000 5 H 2.131115 3.061791 1.072339 1.812313 0.000000 6 C 1.376874 2.109257 2.414594 3.380100 2.703868 7 H 2.130968 2.434152 3.382218 4.257071 3.761822 8 H 2.125537 3.056296 2.698097 3.755296 2.545994 9 C 2.978961 3.654639 2.834579 3.589443 2.892790 10 H 3.661341 4.494827 3.339139 4.142821 3.036225 11 C 2.836930 3.337689 3.318654 4.166269 3.579743 12 H 3.586824 4.138733 4.161183 5.095668 4.257559 13 H 2.871282 3.010517 3.566143 4.252310 4.100513 14 C 2.829212 3.329249 2.266545 2.649498 2.574438 15 H 3.590224 4.138673 2.656728 2.801846 2.708045 16 H 2.869420 3.006143 2.558730 2.683538 3.212727 6 7 8 9 10 6 C 0.000000 7 H 1.073846 0.000000 8 H 1.070460 1.814464 0.000000 9 C 2.836471 3.584975 2.877776 0.000000 10 H 3.344442 4.143379 3.025752 1.076107 0.000000 11 C 2.276511 2.652102 2.564105 1.377403 2.110589 12 H 2.654344 2.794656 2.683659 2.131539 2.435586 13 H 2.555328 2.670603 3.193035 2.129560 3.059841 14 C 3.313965 4.157105 3.563617 1.382346 2.113773 15 H 4.166735 5.095737 4.254535 2.134975 2.439011 16 H 3.562052 4.241196 4.086853 2.131585 3.061580 11 12 13 14 15 11 C 0.000000 12 H 1.073750 0.000000 13 H 1.070770 1.813002 0.000000 14 C 2.417860 3.384957 2.707156 0.000000 15 H 3.383650 4.260273 3.763683 1.073723 0.000000 16 H 2.704566 3.763353 2.553006 1.072975 1.813336 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 1.454432 0.008730 0.315430 2 1 0 1.805654 0.011168 1.332585 3 6 0 1.112822 -1.201630 -0.255369 4 1 0 1.394071 -2.120878 0.223265 5 1 0 0.946345 -1.269233 -1.312548 6 6 0 1.102231 1.212938 -0.251685 7 1 0 1.364060 2.136081 0.230391 8 1 0 0.919418 1.276607 -1.304496 9 6 0 -1.457411 -0.007727 -0.313149 10 1 0 -1.817714 -0.012877 -1.327133 11 6 0 -1.118242 1.202577 0.250206 12 1 0 -1.391775 2.121315 -0.233570 13 1 0 -0.926236 1.275683 1.301081 14 6 0 -1.095622 -1.215174 0.254354 15 1 0 -1.372803 -2.138887 -0.217668 16 1 0 -0.910282 -1.277260 1.309376 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5542143 3.5199485 2.2726220 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 226.1087332951 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000407 0.000002 -0.006126 Ang= 0.70 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724393. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.611670493 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0023 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 -0.000807789 0.000426600 -0.000738353 2 1 0.000320666 -0.000147450 -0.000281719 3 6 -0.001894691 -0.011828881 -0.010226203 4 1 0.000141255 0.000175355 -0.000029559 5 1 -0.000418786 -0.000166032 -0.000601212 6 6 -0.002994692 -0.009907161 -0.007458032 7 1 0.000034136 0.000501025 -0.000067927 8 1 -0.000258096 0.001052426 -0.001045159 9 6 0.000327335 -0.000585039 0.001083918 10 1 -0.000001910 0.000025775 0.000219907 11 6 0.002843598 0.010592465 0.008175820 12 1 -0.000114493 -0.000411118 -0.000184632 13 1 0.000068212 -0.001121653 0.000485763 14 6 0.002823706 0.011207824 0.010985534 15 1 0.000062384 0.000087618 0.000031560 16 1 -0.000130833 0.000098247 -0.000349706 ------------------------------------------------------------------- Cartesian Forces: Max 0.011828881 RMS 0.004234048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011484847 RMS 0.002015290 Search for a local minimum. Step number 18 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -2.92D-05 DEPred=-4.49D-05 R= 6.51D-01 TightC=F SS= 1.41D+00 RLast= 6.27D-02 DXNew= 5.0454D+00 1.8807D-01 Trust test= 6.51D-01 RLast= 6.27D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 0 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00613 0.01111 0.01632 0.01760 0.02140 Eigenvalues --- 0.02242 0.02591 0.02823 0.02982 0.03172 Eigenvalues --- 0.04436 0.05383 0.05866 0.05954 0.07718 Eigenvalues --- 0.08241 0.09489 0.10600 0.10800 0.11109 Eigenvalues --- 0.11816 0.12853 0.14396 0.15592 0.16829 Eigenvalues --- 0.23148 0.31548 0.34269 0.35042 0.36693 Eigenvalues --- 0.39064 0.39440 0.40086 0.40277 0.40393 Eigenvalues --- 0.40595 0.44540 0.46654 0.53635 0.58719 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.68385583D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68208 0.84609 -0.39949 -0.06465 -0.06403 Iteration 1 RMS(Cart)= 0.00543356 RMS(Int)= 0.00002572 Iteration 2 RMS(Cart)= 0.00002889 RMS(Int)= 0.00001132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001132 Iteration 1 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03351 -0.00014 -0.00006 0.00009 0.00003 2.03355 R2 2.60993 0.00056 0.00073 -0.00012 0.00061 2.61054 R3 2.60191 0.00014 -0.00097 0.00052 -0.00045 2.60147 R4 2.02933 0.00004 -0.00007 -0.00005 -0.00012 2.02921 R5 2.02643 0.00084 -0.00023 0.00016 -0.00007 2.02636 R6 4.28315 -0.01148 0.00000 0.00000 0.00000 4.28315 R7 4.86498 -0.00358 0.00176 -0.00717 -0.00541 4.85958 R8 6.07117 -0.00067 0.00426 -0.00413 0.00014 6.07131 R9 2.02928 -0.00011 -0.00001 -0.00007 -0.00009 2.02919 R10 2.02288 0.00132 0.00173 0.00242 0.00415 2.02703 R11 4.30198 -0.00971 0.00000 0.00000 0.00000 4.30198 R12 4.84546 -0.00269 -0.00333 0.00051 -0.00278 4.84267 R13 6.03396 0.00005 0.00126 0.00942 0.01066 6.04462 R14 2.03355 -0.00016 0.00000 -0.00022 -0.00022 2.03333 R15 2.60291 -0.00040 -0.00014 0.00040 0.00026 2.60318 R16 2.61225 -0.00043 0.00038 -0.00012 0.00026 2.61252 R17 2.02909 -0.00001 -0.00007 -0.00016 -0.00022 2.02887 R18 2.02346 0.00070 -0.00075 0.00099 0.00025 2.02372 R19 2.02904 0.00004 -0.00010 0.00007 -0.00003 2.02901 R20 2.02763 -0.00027 0.00009 -0.00047 -0.00038 2.02725 A1 2.06391 -0.00071 0.00066 -0.00356 -0.00290 2.06101 A2 2.06103 -0.00001 0.00105 0.00022 0.00128 2.06231 A3 2.13290 0.00075 -0.00176 0.00429 0.00252 2.13542 A4 2.09577 0.00041 0.00043 0.00066 0.00109 2.09686 A5 2.09566 -0.00063 -0.00156 0.00060 -0.00097 2.09468 A6 2.01097 0.00012 0.00051 0.00057 0.00108 2.01205 A7 1.07217 -0.00404 -0.00080 0.00322 0.00243 1.07460 A8 0.77461 -0.00373 -0.00058 0.00395 0.00338 0.77799 A9 2.09969 0.00049 0.00156 0.00046 0.00202 2.10171 A10 2.09532 -0.00022 0.00067 -0.00202 -0.00133 2.09399 A11 2.01754 -0.00023 -0.00003 -0.00083 -0.00085 2.01669 A12 1.09017 -0.00356 0.00152 -0.00017 0.00135 1.09152 A13 0.78997 -0.00342 0.00199 0.00063 0.00268 0.79264 A14 2.06240 -0.00038 0.00118 -0.00078 0.00040 2.06280 A15 2.06041 -0.00026 0.00095 -0.00117 -0.00022 2.06019 A16 2.13549 0.00069 -0.00213 0.00181 -0.00032 2.13517 A17 1.54385 -0.00025 0.00043 -0.00283 -0.00241 1.54144 A18 1.47521 -0.00016 0.00258 0.00716 0.00974 1.48495 A19 2.09998 0.00032 0.00030 0.00061 0.00089 2.10087 A20 2.10081 -0.00065 -0.00218 -0.00391 -0.00611 2.09470 A21 2.01467 -0.00003 -0.00056 -0.00028 -0.00088 2.01379 A22 1.54686 -0.00046 -0.00189 0.00246 0.00057 1.54742 A23 1.48983 -0.00049 0.00278 -0.00626 -0.00348 1.48635 A24 2.09833 -0.00004 0.00149 -0.00103 0.00046 2.09879 A25 2.09372 -0.00052 -0.00241 0.00217 -0.00024 2.09349 A26 2.01204 0.00012 0.00013 -0.00074 -0.00061 2.01143 D1 -0.23048 -0.00010 -0.00094 0.00579 0.00485 -0.22563 D2 -2.93118 0.00013 0.00056 0.00094 0.00150 -2.92968 D3 -3.12737 -0.00025 -0.00088 0.00130 0.00043 -3.12693 D4 0.45512 -0.00001 0.00062 -0.00355 -0.00292 0.45221 D5 0.21926 0.00016 -0.00281 0.00744 0.00463 0.22389 D6 2.94873 0.00020 0.00341 0.00057 0.00397 2.95270 D7 3.11653 0.00021 -0.00292 0.01141 0.00849 3.12502 D8 -0.43719 0.00025 0.00330 0.00454 0.00783 -0.42935 D9 -1.79081 -0.00015 -0.00218 0.00269 0.00051 -1.79030 D10 -1.84855 -0.00013 0.00011 -0.00147 -0.00136 -1.84992 D11 1.77125 -0.00001 -0.00075 -0.00196 -0.00272 1.76854 D12 1.71351 0.00000 0.00153 -0.00612 -0.00459 1.70892 D13 2.01695 0.00016 0.00188 -0.00585 -0.00398 2.01297 D14 -2.16357 0.00021 0.00337 -0.00668 -0.00331 -2.16688 D15 1.78057 -0.00049 -0.00297 -0.00349 -0.00647 1.77410 D16 1.84079 -0.00024 -0.00493 -0.00700 -0.01196 1.82883 D17 -1.75456 -0.00028 0.00329 -0.00974 -0.00644 -1.76100 D18 -1.69435 -0.00003 0.00133 -0.01325 -0.01193 -1.70627 D19 -2.01335 0.00064 -0.00290 -0.00325 -0.00616 -2.01951 D20 2.16395 0.00027 -0.00294 -0.00360 -0.00651 2.15744 D21 -1.23259 0.00071 0.00111 0.00345 0.00454 -1.22805 D22 0.21150 0.00035 0.00433 0.01003 0.01435 0.22585 D23 2.94851 -0.00069 -0.00259 -0.00027 -0.00285 2.94565 D24 1.66635 0.00093 0.00127 0.00257 0.00383 1.67018 D25 3.11045 0.00057 0.00450 0.00915 0.01364 3.12409 D26 -0.43574 -0.00047 -0.00243 -0.00114 -0.00356 -0.43930 D27 1.22773 -0.00088 0.00170 -0.00182 -0.00013 1.22760 D28 -0.23529 -0.00004 -0.00027 0.00390 0.00362 -0.23166 D29 -2.94065 0.00108 0.00180 0.00302 0.00480 -2.93585 D30 -1.67148 -0.00109 0.00151 -0.00100 0.00050 -1.67098 D31 -3.13449 -0.00025 -0.00047 0.00472 0.00425 -3.13024 D32 0.44333 0.00087 0.00160 0.00384 0.00543 0.44876 Item Value Threshold Converged? Maximum Force 0.001207 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.023697 0.001800 NO RMS Displacement 0.005443 0.001200 NO Predicted change in Energy=-2.736744D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008694 0.385163 1.222425 2 1 0 -0.040794 -0.289036 2.059690 3 6 0 1.193558 0.459048 0.516020 4 1 0 2.088769 0.022584 0.917480 5 1 0 1.347187 1.248958 -0.192690 6 6 0 -1.168711 0.913704 0.743372 7 1 0 -2.075383 0.825314 1.311860 8 1 0 -1.145657 1.715316 0.030996 9 6 0 -0.435946 -0.568262 -1.562449 10 1 0 -0.386827 0.101346 -2.403262 11 6 0 -1.617006 -0.641790 -0.857244 12 1 0 -2.515654 -0.211351 -1.257042 13 1 0 -1.762196 -1.418991 -0.134947 14 6 0 0.748701 -1.090319 -1.077338 15 1 0 1.652392 -1.005076 -1.650858 16 1 0 0.728756 -1.898638 -0.372306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076107 0.000000 3 C 1.381437 2.113332 0.000000 4 H 2.133347 2.436553 1.073813 0.000000 5 H 2.130787 3.060250 1.072301 1.812848 0.000000 6 C 1.376638 2.109852 2.416344 3.381655 2.705245 7 H 2.131926 2.437330 3.384300 4.259116 3.762596 8 H 2.126343 3.058390 2.699145 3.756689 2.545937 9 C 2.976952 3.654313 2.833845 3.587943 2.891036 10 H 3.658222 4.493337 3.338828 4.142718 3.034872 11 C 2.832412 3.334275 3.316167 4.162188 3.578128 12 H 3.588302 4.139043 4.165505 5.097449 4.264608 13 H 2.869405 3.009395 3.561920 4.244488 4.097506 14 C 2.830824 3.332612 2.266545 2.648327 2.571577 15 H 3.590301 4.140985 2.655098 2.800513 2.701865 16 H 2.877048 3.016228 2.562001 2.684079 3.212800 6 7 8 9 10 6 C 0.000000 7 H 1.073799 0.000000 8 H 1.072657 1.815794 0.000000 9 C 2.837249 3.590468 2.873584 0.000000 10 H 3.342540 4.144572 3.017669 1.075990 0.000000 11 C 2.276511 2.658480 2.562633 1.377542 2.110867 12 H 2.661139 2.804955 2.692206 2.132099 2.437930 13 H 2.562252 2.688539 3.198678 2.126133 3.057502 14 C 3.317765 4.165737 3.562104 1.382485 2.113662 15 H 4.168055 5.101405 4.249499 2.135364 2.438995 16 H 3.571329 4.256704 4.091056 2.131401 3.060922 11 12 13 14 15 11 C 0.000000 12 H 1.073631 0.000000 13 H 1.070904 1.812510 0.000000 14 C 2.417889 3.385394 2.701987 0.000000 15 H 3.383898 4.261185 3.758820 1.073708 0.000000 16 H 2.705076 3.762432 2.547792 1.072775 1.812802 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 1.453216 0.000036 0.315508 2 1 0 1.806077 -0.000662 1.332117 3 6 0 1.103920 -1.209789 -0.252546 4 1 0 1.376749 -2.130169 0.228639 5 1 0 0.936596 -1.277697 -1.309533 6 6 0 1.112425 1.206540 -0.253123 7 1 0 1.387006 2.128931 0.223159 8 1 0 0.925053 1.268213 -1.307485 9 6 0 -1.456366 0.003393 -0.314228 10 1 0 -1.814619 0.003274 -1.328826 11 6 0 -1.107231 1.209454 0.252468 12 1 0 -1.382334 2.132226 -0.222394 13 1 0 -0.920504 1.272713 1.305069 14 6 0 -1.105896 -1.208435 0.251376 15 1 0 -1.386843 -2.128956 -0.224606 16 1 0 -0.927583 -1.275069 1.307128 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5520479 3.5208193 2.2724659 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 226.0912566616 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000263 0.000189 0.003613 Ang= -0.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724366. 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) = -231.611690015 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0023 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 0.000376706 0.000307779 0.000014230 2 1 -0.000000879 -0.000126115 -0.000238772 3 6 -0.002741818 -0.011675207 -0.010494760 4 1 0.000094052 0.000256153 0.000094786 5 1 -0.000243928 -0.000114598 -0.000548606 6 6 -0.002838159 -0.008767659 -0.009324211 7 1 0.000046662 0.000120091 -0.000164580 8 1 -0.000303667 -0.000019165 0.000206363 9 6 0.000694045 -0.000310085 0.000896023 10 1 0.000002687 0.000110530 0.000134235 11 6 0.002809874 0.009242321 0.007755746 12 1 -0.000033368 0.000174662 0.000053978 13 1 -0.000196934 -0.000722736 0.000938962 14 6 0.002444054 0.011299959 0.010766821 15 1 0.000005894 0.000072833 -0.000084799 16 1 -0.000115222 0.000151236 -0.000005417 ------------------------------------------------------------------- Cartesian Forces: Max 0.011675207 RMS 0.004165266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011372308 RMS 0.001997607 Search for a local minimum. Step number 19 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 DE= -1.95D-05 DEPred=-2.74D-05 R= 7.13D-01 TightC=F SS= 1.41D+00 RLast= 4.02D-02 DXNew= 5.0454D+00 1.2069D-01 Trust test= 7.13D-01 RLast= 4.02D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00893 0.01106 0.01614 0.01645 0.02143 Eigenvalues --- 0.02308 0.02807 0.02937 0.03087 0.03384 Eigenvalues --- 0.04526 0.05179 0.05688 0.05929 0.07747 Eigenvalues --- 0.08196 0.09523 0.10548 0.10912 0.11241 Eigenvalues --- 0.11965 0.12909 0.14402 0.15584 0.16872 Eigenvalues --- 0.22387 0.31402 0.34022 0.35624 0.38775 Eigenvalues --- 0.39211 0.39638 0.40117 0.40322 0.40407 Eigenvalues --- 0.42139 0.44743 0.46502 0.51754 0.59364 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.66662982D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93072 0.14958 -0.27265 0.04813 0.14423 Iteration 1 RMS(Cart)= 0.00200521 RMS(Int)= 0.00000999 Iteration 2 RMS(Cart)= 0.00000514 RMS(Int)= 0.00000900 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000900 Iteration 1 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03355 -0.00011 0.00001 -0.00011 -0.00009 2.03345 R2 2.61054 -0.00001 -0.00060 0.00012 -0.00048 2.61006 R3 2.60147 0.00043 0.00062 0.00073 0.00135 2.60282 R4 2.02921 0.00001 0.00000 -0.00009 -0.00009 2.02913 R5 2.02636 0.00081 -0.00060 0.00087 0.00028 2.02663 R6 4.28315 -0.01137 0.00000 0.00000 0.00000 4.28315 R7 4.85958 -0.00342 -0.00129 -0.00687 -0.00815 4.85143 R8 6.07131 -0.00073 -0.00099 -0.00421 -0.00521 6.06610 R9 2.02919 -0.00014 0.00001 -0.00012 -0.00011 2.02907 R10 2.02703 -0.00019 -0.00103 0.00105 0.00002 2.02704 R11 4.30198 -0.00979 0.00000 0.00000 0.00000 4.30199 R12 4.84267 -0.00259 0.00056 0.00053 0.00108 4.84375 R13 6.04462 -0.00023 -0.00089 0.00014 -0.00074 6.04389 R14 2.03333 -0.00004 0.00002 0.00000 0.00002 2.03335 R15 2.60318 -0.00027 0.00002 -0.00004 -0.00002 2.60316 R16 2.61252 -0.00082 -0.00086 -0.00099 -0.00186 2.61065 R17 2.02887 0.00008 0.00002 0.00006 0.00007 2.02894 R18 2.02372 0.00092 0.00095 0.00074 0.00167 2.02539 R19 2.02901 0.00006 0.00004 -0.00002 0.00002 2.02904 R20 2.02725 -0.00004 0.00008 -0.00052 -0.00044 2.02681 A1 2.06101 -0.00018 -0.00009 -0.00080 -0.00089 2.06012 A2 2.06231 -0.00008 -0.00086 -0.00006 -0.00092 2.06139 A3 2.13542 0.00026 0.00076 0.00054 0.00131 2.13672 A4 2.09686 0.00021 0.00058 0.00076 0.00134 2.09819 A5 2.09468 -0.00044 -0.00067 -0.00042 -0.00110 2.09359 A6 2.01205 0.00011 0.00071 -0.00037 0.00034 2.01239 A7 1.07460 -0.00406 0.00056 0.00311 0.00367 1.07827 A8 0.77799 -0.00382 0.00053 0.00311 0.00364 0.78163 A9 2.10171 0.00018 -0.00070 0.00011 -0.00058 2.10114 A10 2.09399 -0.00009 0.00148 0.00029 0.00175 2.09574 A11 2.01669 -0.00008 -0.00107 -0.00080 -0.00185 2.01484 A12 1.09152 -0.00368 -0.00027 -0.00022 -0.00048 1.09104 A13 0.79264 -0.00363 -0.00043 -0.00040 -0.00085 0.79179 A14 2.06280 -0.00023 -0.00072 0.00008 -0.00064 2.06216 A15 2.06019 -0.00019 -0.00042 0.00051 0.00009 2.06028 A16 2.13517 0.00045 0.00093 -0.00041 0.00052 2.13569 A17 1.54144 -0.00044 0.00171 -0.00162 0.00011 1.54155 A18 1.48495 -0.00034 -0.00276 -0.00040 -0.00317 1.48178 A19 2.10087 0.00012 0.00003 0.00010 0.00012 2.10100 A20 2.09470 -0.00014 0.00059 0.00091 0.00149 2.09619 A21 2.01379 -0.00009 0.00029 0.00007 0.00037 2.01416 A22 1.54742 -0.00033 -0.00007 -0.00126 -0.00133 1.54609 A23 1.48635 -0.00050 0.00054 -0.00179 -0.00124 1.48511 A24 2.09879 -0.00012 -0.00058 0.00097 0.00039 2.09918 A25 2.09349 -0.00047 0.00080 -0.00173 -0.00093 2.09255 A26 2.01143 0.00019 -0.00056 0.00141 0.00086 2.01229 D1 -0.22563 -0.00025 0.00037 -0.00466 -0.00428 -0.22991 D2 -2.92968 0.00002 -0.00139 -0.00449 -0.00587 -2.93555 D3 -3.12693 -0.00026 0.00137 -0.00313 -0.00177 -3.12870 D4 0.45221 0.00000 -0.00039 -0.00296 -0.00336 0.44885 D5 0.22389 0.00008 -0.00023 0.00127 0.00105 0.22494 D6 2.95270 0.00011 -0.00122 -0.00002 -0.00124 2.95146 D7 3.12502 0.00008 -0.00113 -0.00035 -0.00146 3.12357 D8 -0.42935 0.00011 -0.00212 -0.00164 -0.00375 -0.43311 D9 -1.79030 -0.00019 0.00046 0.00259 0.00305 -1.78725 D10 -1.84992 -0.00021 0.00036 0.00411 0.00447 -1.84545 D11 1.76854 0.00003 -0.00120 0.00248 0.00127 1.76981 D12 1.70892 0.00001 -0.00131 0.00400 0.00269 1.71161 D13 2.01297 0.00019 0.00064 0.00091 0.00155 2.01452 D14 -2.16688 0.00014 0.00002 0.00216 0.00219 -2.16470 D15 1.77410 -0.00017 0.00089 0.00087 0.00178 1.77588 D16 1.82883 0.00014 0.00280 0.00113 0.00395 1.83278 D17 -1.76100 -0.00008 -0.00002 -0.00016 -0.00017 -1.76117 D18 -1.70627 0.00022 0.00188 0.00010 0.00200 -1.70427 D19 -2.01951 0.00037 0.00307 0.00058 0.00366 -2.01586 D20 2.15744 0.00016 0.00303 0.00026 0.00327 2.16071 D21 -1.22805 0.00057 0.00044 0.00204 0.00250 -1.22555 D22 0.22585 -0.00010 -0.00176 0.00061 -0.00115 0.22471 D23 2.94565 -0.00042 0.00084 0.00355 0.00440 2.95005 D24 1.67018 0.00073 -0.00060 0.00299 0.00241 1.67259 D25 3.12409 0.00006 -0.00280 0.00156 -0.00123 3.12285 D26 -0.43930 -0.00026 -0.00019 0.00450 0.00431 -0.43499 D27 1.22760 -0.00092 -0.00061 -0.00273 -0.00334 1.22426 D28 -0.23166 -0.00015 -0.00125 0.00018 -0.00107 -0.23273 D29 -2.93585 0.00085 -0.00026 -0.00186 -0.00211 -2.93796 D30 -1.67098 -0.00107 0.00046 -0.00362 -0.00315 -1.67413 D31 -3.13024 -0.00031 -0.00017 -0.00071 -0.00089 -3.13113 D32 0.44876 0.00070 0.00082 -0.00276 -0.00193 0.44683 Item Value Threshold Converged? Maximum Force 0.001009 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.006890 0.001800 NO RMS Displacement 0.002005 0.001200 NO Predicted change in Energy=-8.514465D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009635 0.385899 1.222137 2 1 0 -0.039926 -0.288430 2.059228 3 6 0 1.194541 0.458383 0.516155 4 1 0 2.090708 0.024802 0.918485 5 1 0 1.346053 1.245496 -0.196336 6 6 0 -1.169127 0.912933 0.742706 7 1 0 -2.075219 0.823513 1.311845 8 1 0 -1.149099 1.715524 0.031329 9 6 0 -0.434972 -0.567773 -1.561673 10 1 0 -0.385139 0.103899 -2.400811 11 6 0 -1.616973 -0.642414 -0.858182 12 1 0 -2.514800 -0.209823 -1.257608 13 1 0 -1.763421 -1.418853 -0.134009 14 6 0 0.748351 -1.090712 -1.077091 15 1 0 1.652596 -1.005193 -1.649717 16 1 0 0.726676 -1.899280 -0.372750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076057 0.000000 3 C 1.381183 2.112514 0.000000 4 H 2.133884 2.437009 1.073768 0.000000 5 H 2.130020 3.059646 1.072448 1.813127 0.000000 6 C 1.377353 2.109882 2.417616 3.383224 2.705278 7 H 2.132175 2.436682 3.384933 4.260003 3.762683 8 H 2.128048 3.059162 2.703351 3.760576 2.549223 9 C 2.976032 3.653084 2.832964 3.589066 2.885159 10 H 3.655286 4.490550 3.336126 4.141714 3.026546 11 C 2.833904 3.335217 3.317404 4.165168 3.575160 12 H 3.588425 4.139153 4.165567 5.099131 4.260333 13 H 2.870538 3.009748 3.563182 4.248081 4.095298 14 C 2.830641 3.331897 2.266543 2.651154 2.567265 15 H 3.589150 4.139403 2.653841 2.801516 2.696643 16 H 2.877474 3.016129 2.562738 2.688859 3.210042 6 7 8 9 10 6 C 0.000000 7 H 1.073740 0.000000 8 H 1.072665 1.814691 0.000000 9 C 2.835778 3.589317 2.874209 0.000000 10 H 3.339292 4.142225 3.016003 1.076001 0.000000 11 C 2.276513 2.658562 2.563203 1.377533 2.110474 12 H 2.659450 2.804123 2.689510 2.132197 2.437373 13 H 2.561062 2.686245 3.198288 2.127754 3.058892 14 C 3.317074 4.164591 3.564249 1.381499 2.112848 15 H 4.167135 5.100159 4.251789 2.134721 2.438564 16 H 3.570274 4.254654 4.092508 2.129760 3.059721 11 12 13 14 15 11 C 0.000000 12 H 1.073670 0.000000 13 H 1.071789 1.813504 0.000000 14 C 2.417364 3.384775 2.702975 0.000000 15 H 3.383522 4.260699 3.760008 1.073720 0.000000 16 H 2.703341 3.760905 2.547232 1.072543 1.813109 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 1.453594 0.001911 0.314648 2 1 0 1.806188 0.001762 1.331297 3 6 0 1.106008 -1.208721 -0.252114 4 1 0 1.382736 -2.128992 0.226948 5 1 0 0.933857 -1.275635 -1.308538 6 6 0 1.109468 1.208892 -0.252691 7 1 0 1.382604 2.131010 0.224818 8 1 0 0.922841 1.273564 -1.307014 9 6 0 -1.455189 0.000440 -0.314437 10 1 0 -1.810811 -0.000364 -1.329971 11 6 0 -1.110284 1.207597 0.252492 12 1 0 -1.385365 2.129574 -0.224011 13 1 0 -0.921961 1.272636 1.305600 14 6 0 -1.103832 -1.209759 0.251696 15 1 0 -1.382217 -2.131124 -0.224184 16 1 0 -0.926464 -1.274591 1.307484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5511421 3.5221788 2.2726361 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 226.1016390444 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000006 -0.000868 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=4724366. 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) = -231.611702922 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0023 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 -0.000086176 0.000179022 -0.000096131 2 1 -0.000020250 -0.000050569 -0.000085665 3 6 -0.002989424 -0.011082074 -0.010836228 4 1 0.000023739 0.000104160 0.000063159 5 1 -0.000087577 -0.000061208 -0.000307162 6 6 -0.002501324 -0.008871695 -0.009216214 7 1 0.000023132 0.000036429 -0.000061349 8 1 -0.000057471 -0.000074386 0.000152492 9 6 0.000133675 -0.000124893 0.000478992 10 1 -0.000032498 0.000046239 0.000064495 11 6 0.002695669 0.009308231 0.008634817 12 1 -0.000022214 0.000032306 0.000018623 13 1 -0.000070092 -0.000403451 0.000269082 14 6 0.002965328 0.010925822 0.010861560 15 1 -0.000004991 0.000038179 -0.000045965 16 1 0.000030475 -0.000002113 0.000105494 ------------------------------------------------------------------- Cartesian Forces: Max 0.011082074 RMS 0.004169410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011345586 RMS 0.001989218 Search for a local minimum. Step number 20 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 DE= -1.29D-05 DEPred=-8.51D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 5.0454D+00 6.1874D-02 Trust test= 1.52D+00 RLast= 2.06D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00994 0.01116 0.01421 0.01639 0.02084 Eigenvalues --- 0.02312 0.02758 0.02890 0.03116 0.03295 Eigenvalues --- 0.04506 0.04592 0.05873 0.05993 0.07714 Eigenvalues --- 0.08362 0.09504 0.10758 0.10961 0.11214 Eigenvalues --- 0.11984 0.12999 0.14414 0.15343 0.17219 Eigenvalues --- 0.20391 0.33115 0.33672 0.36296 0.38847 Eigenvalues --- 0.39200 0.39308 0.40111 0.40294 0.40412 Eigenvalues --- 0.40829 0.43993 0.45356 0.51327 0.59734 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.14533211D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47194 -0.35899 -0.10412 -0.18556 0.17674 Iteration 1 RMS(Cart)= 0.00208266 RMS(Int)= 0.00000480 Iteration 2 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000306 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03345 -0.00003 -0.00004 0.00001 -0.00002 2.03343 R2 2.61006 0.00007 -0.00003 -0.00015 -0.00017 2.60988 R3 2.60282 -0.00013 0.00034 -0.00025 0.00009 2.60291 R4 2.02913 0.00000 -0.00005 0.00004 -0.00002 2.02911 R5 2.02663 0.00053 0.00070 -0.00033 0.00036 2.02700 R6 4.28315 -0.01135 0.00000 0.00000 0.00000 4.28315 R7 4.85143 -0.00328 -0.00352 -0.00306 -0.00658 4.84485 R8 6.06610 -0.00060 -0.00208 -0.00099 -0.00308 6.06302 R9 2.02907 -0.00006 -0.00012 0.00001 -0.00011 2.02897 R10 2.02704 -0.00010 -0.00004 -0.00037 -0.00041 2.02663 R11 4.30199 -0.00985 0.00000 0.00000 0.00000 4.30199 R12 4.84375 -0.00258 0.00007 -0.00007 0.00000 4.84375 R13 6.04389 -0.00031 0.00073 0.00151 0.00224 6.04613 R14 2.03335 -0.00002 -0.00001 0.00005 0.00004 2.03339 R15 2.60316 -0.00024 -0.00008 -0.00017 -0.00025 2.60291 R16 2.61065 -0.00016 -0.00072 -0.00023 -0.00096 2.60970 R17 2.02894 0.00002 0.00002 -0.00003 -0.00001 2.02894 R18 2.02539 0.00028 0.00110 0.00025 0.00135 2.02673 R19 2.02904 0.00002 0.00003 0.00006 0.00009 2.02913 R20 2.02681 0.00004 -0.00021 0.00061 0.00040 2.02721 A1 2.06012 -0.00005 -0.00099 0.00032 -0.00067 2.05945 A2 2.06139 -0.00005 -0.00046 0.00003 -0.00044 2.06096 A3 2.13672 0.00013 0.00130 -0.00040 0.00090 2.13762 A4 2.09819 0.00003 0.00082 -0.00033 0.00049 2.09868 A5 2.09359 -0.00029 -0.00114 0.00096 -0.00019 2.09340 A6 2.01239 0.00016 0.00074 -0.00041 0.00034 2.01273 A7 1.07827 -0.00412 0.00161 0.00136 0.00297 1.08124 A8 0.78163 -0.00388 0.00166 0.00141 0.00307 0.78470 A9 2.10114 0.00010 -0.00023 0.00013 -0.00010 2.10103 A10 2.09574 -0.00015 0.00088 -0.00036 0.00051 2.09625 A11 2.01484 0.00006 -0.00112 0.00012 -0.00100 2.01384 A12 1.09104 -0.00371 -0.00003 0.00002 -0.00001 1.09103 A13 0.79179 -0.00355 -0.00005 0.00029 0.00024 0.79203 A14 2.06216 -0.00017 -0.00056 -0.00064 -0.00120 2.06097 A15 2.06028 -0.00013 -0.00026 -0.00050 -0.00075 2.05953 A16 2.13569 0.00033 0.00084 0.00092 0.00175 2.13744 A17 1.54155 -0.00050 -0.00022 0.00101 0.00079 1.54234 A18 1.48178 -0.00019 -0.00123 -0.00025 -0.00148 1.48030 A19 2.10100 0.00010 -0.00007 0.00022 0.00016 2.10115 A20 2.09619 -0.00033 0.00039 -0.00065 -0.00027 2.09592 A21 2.01416 -0.00001 0.00027 -0.00024 0.00003 2.01419 A22 1.54609 -0.00049 -0.00097 -0.00112 -0.00209 1.54400 A23 1.48511 -0.00042 -0.00061 -0.00118 -0.00179 1.48332 A24 2.09918 -0.00011 -0.00006 -0.00080 -0.00087 2.09831 A25 2.09255 -0.00034 0.00001 0.00123 0.00124 2.09379 A26 2.01229 0.00010 0.00030 -0.00003 0.00028 2.01256 D1 -0.22991 -0.00016 -0.00151 -0.00214 -0.00365 -0.23356 D2 -2.93555 0.00005 -0.00278 -0.00262 -0.00540 -2.94095 D3 -3.12870 -0.00030 -0.00069 -0.00188 -0.00258 -3.13128 D4 0.44885 -0.00008 -0.00197 -0.00236 -0.00433 0.44451 D5 0.22494 0.00001 0.00147 -0.00069 0.00079 0.22573 D6 2.95146 0.00004 -0.00012 -0.00095 -0.00107 2.95038 D7 3.12357 0.00015 0.00058 -0.00091 -0.00032 3.12325 D8 -0.43311 0.00018 -0.00101 -0.00117 -0.00218 -0.43528 D9 -1.78725 -0.00031 0.00172 0.00066 0.00237 -1.78488 D10 -1.84545 -0.00037 0.00214 0.00047 0.00260 -1.84285 D11 1.76981 -0.00008 0.00046 0.00020 0.00066 1.77046 D12 1.71161 -0.00014 0.00088 0.00001 0.00089 1.71250 D13 2.01452 0.00014 0.00047 0.00043 0.00090 2.01541 D14 -2.16470 0.00012 0.00056 -0.00016 0.00041 -2.16429 D15 1.77588 -0.00005 0.00032 0.00058 0.00090 1.77678 D16 1.83278 0.00011 0.00130 0.00119 0.00250 1.83528 D17 -1.76117 -0.00001 -0.00102 0.00033 -0.00069 -1.76186 D18 -1.70427 0.00015 -0.00005 0.00095 0.00091 -1.70336 D19 -2.01586 0.00025 0.00199 0.00148 0.00347 -2.01238 D20 2.16071 0.00007 0.00193 0.00135 0.00329 2.16400 D21 -1.22555 0.00051 0.00170 0.00045 0.00216 -1.22340 D22 0.22471 -0.00002 0.00015 0.00074 0.00089 0.22559 D23 2.95005 -0.00067 0.00182 -0.00117 0.00064 2.95070 D24 1.67259 0.00064 0.00179 -0.00071 0.00108 1.67367 D25 3.12285 0.00011 0.00023 -0.00043 -0.00019 3.12266 D26 -0.43499 -0.00054 0.00190 -0.00234 -0.00044 -0.43542 D27 1.22426 -0.00090 -0.00190 -0.00159 -0.00349 1.22077 D28 -0.23273 -0.00013 -0.00063 0.00036 -0.00027 -0.23300 D29 -2.93796 0.00076 -0.00135 -0.00068 -0.00203 -2.93999 D30 -1.67413 -0.00102 -0.00195 -0.00041 -0.00236 -1.67649 D31 -3.13113 -0.00025 -0.00067 0.00155 0.00087 -3.13026 D32 0.44683 0.00064 -0.00139 0.00050 -0.00089 0.44594 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.008197 0.001800 NO RMS Displacement 0.002083 0.001200 NO Predicted change in Energy=-3.343526D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010077 0.386399 1.221774 2 1 0 -0.038871 -0.288062 2.058782 3 6 0 1.194776 0.458389 0.515575 4 1 0 2.091853 0.027576 0.918827 5 1 0 1.344308 1.242728 -0.200673 6 6 0 -1.169476 0.912416 0.743038 7 1 0 -2.074933 0.822628 1.313022 8 1 0 -1.151139 1.715645 0.032663 9 6 0 -0.434247 -0.568014 -1.560223 10 1 0 -0.383037 0.105540 -2.397798 11 6 0 -1.617421 -0.641841 -0.858880 12 1 0 -2.514061 -0.207613 -1.259182 13 1 0 -1.766072 -1.419668 -0.135590 14 6 0 0.748298 -1.092007 -1.076326 15 1 0 1.652421 -1.005008 -1.649016 16 1 0 0.727410 -1.901137 -0.372285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076046 0.000000 3 C 1.381091 2.112004 0.000000 4 H 2.134086 2.437029 1.073759 0.000000 5 H 2.129983 3.059679 1.072641 1.813476 0.000000 6 C 1.377398 2.109644 2.418174 3.383801 2.705329 7 H 2.132109 2.436255 3.385202 4.260235 3.762840 8 H 2.128216 3.058944 2.705035 3.761896 2.550559 9 C 2.974531 3.651286 2.831282 3.589094 2.879309 10 H 3.651674 4.487146 3.331927 4.138980 3.017329 11 C 2.834633 3.336125 3.317843 4.167382 3.571648 12 H 3.588770 4.140281 4.165189 5.100342 4.255695 13 H 2.873850 3.013142 3.566193 4.253221 4.094758 14 C 2.830534 3.330896 2.266544 2.653157 2.563783 15 H 3.588139 4.137903 2.652626 2.802346 2.691643 16 H 2.878960 3.016502 2.563999 2.692324 3.208411 6 7 8 9 10 6 C 0.000000 7 H 1.073684 0.000000 8 H 1.072448 1.813889 0.000000 9 C 2.835003 3.589049 2.875121 0.000000 10 H 3.336822 4.140883 3.014890 1.076025 0.000000 11 C 2.276512 2.659163 2.563203 1.377400 2.109633 12 H 2.659184 2.805435 2.688000 2.132168 2.436345 13 H 2.562523 2.687334 3.199475 2.128062 3.058860 14 C 3.317477 4.164787 3.566600 1.380992 2.111948 15 H 4.166717 5.099715 4.253228 2.133784 2.436612 16 H 3.571862 4.255853 4.095613 2.130226 3.059828 11 12 13 14 15 11 C 0.000000 12 H 1.073667 0.000000 13 H 1.072501 1.814118 0.000000 14 C 2.417966 3.385052 2.704515 0.000000 15 H 3.383500 4.259974 3.761448 1.073769 0.000000 16 H 2.705704 3.763209 2.550546 1.072755 1.813487 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 1.453476 0.001225 0.314344 2 1 0 1.805698 0.000144 1.331110 3 6 0 1.105348 -1.209118 -0.252480 4 1 0 1.384063 -2.129841 0.224539 5 1 0 0.928611 -1.274692 -1.308426 6 6 0 1.109730 1.209052 -0.251536 7 1 0 1.383541 2.130394 0.226954 8 1 0 0.924342 1.275862 -1.305725 9 6 0 -1.453895 0.000273 -0.314170 10 1 0 -1.806657 -0.001081 -1.330726 11 6 0 -1.110522 1.208332 0.251445 12 1 0 -1.384936 2.129539 -0.226921 13 1 0 -0.924382 1.274913 1.305569 14 6 0 -1.104244 -1.209626 0.252423 15 1 0 -1.381989 -2.130434 -0.225017 16 1 0 -0.927647 -1.275629 1.308482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5497345 3.5237612 2.2727579 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 226.1096090856 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 0.000101 0.000110 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724366. 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) = -231.611706112 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0023 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 0.000012023 -0.000011934 -0.000004079 2 1 -0.000010860 0.000022460 0.000012712 3 6 -0.003161553 -0.010782435 -0.011011197 4 1 -0.000015373 0.000003175 -0.000005486 5 1 -0.000012763 -0.000026452 -0.000024716 6 6 -0.002551462 -0.008921130 -0.009251034 7 1 -0.000005033 -0.000044655 -0.000012637 8 1 0.000032887 0.000021687 -0.000005719 9 6 -0.000069745 0.000111536 0.000062052 10 1 -0.000011012 -0.000001403 -0.000014368 11 6 0.002614705 0.008863178 0.009294567 12 1 -0.000003047 0.000019558 0.000011130 13 1 -0.000024145 -0.000007804 -0.000047648 14 6 0.003233570 0.010674212 0.011003476 15 1 -0.000006382 -0.000039638 0.000003778 16 1 -0.000021810 0.000119644 -0.000010828 ------------------------------------------------------------------- Cartesian Forces: Max 0.011011197 RMS 0.004174531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011297164 RMS 0.001986147 Search for a local minimum. Step number 21 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 DE= -3.19D-06 DEPred=-3.34D-06 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 5.0454D+00 4.7571D-02 Trust test= 9.54D-01 RLast= 1.59D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 1 0 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00987 0.01099 0.01433 0.01680 0.02039 Eigenvalues --- 0.02433 0.02704 0.02895 0.03122 0.03265 Eigenvalues --- 0.04392 0.04616 0.05866 0.06052 0.07773 Eigenvalues --- 0.08330 0.09512 0.10714 0.10951 0.11220 Eigenvalues --- 0.12042 0.12964 0.14438 0.15332 0.16784 Eigenvalues --- 0.20913 0.32826 0.33350 0.36136 0.38690 Eigenvalues --- 0.39214 0.39304 0.40103 0.40291 0.40416 Eigenvalues --- 0.40741 0.44519 0.45307 0.51463 0.59208 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-9.85664342D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87798 0.21474 -0.09647 -0.01303 0.01678 Iteration 1 RMS(Cart)= 0.00053829 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000111 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03343 0.00000 -0.00001 -0.00001 -0.00002 2.03341 R2 2.60988 0.00000 0.00003 -0.00007 -0.00004 2.60984 R3 2.60291 -0.00009 0.00004 -0.00006 -0.00002 2.60289 R4 2.02911 -0.00002 -0.00001 -0.00002 -0.00003 2.02908 R5 2.02700 0.00033 0.00005 -0.00007 -0.00002 2.02698 R6 4.28315 -0.01130 0.00000 0.00000 0.00000 4.28315 R7 4.84485 -0.00313 0.00018 -0.00097 -0.00079 4.84406 R8 6.06302 -0.00062 0.00005 -0.00130 -0.00125 6.06176 R9 2.02897 0.00000 -0.00001 0.00000 -0.00001 2.02896 R10 2.02663 0.00011 0.00003 0.00005 0.00008 2.02672 R11 4.30199 -0.00989 0.00000 0.00000 0.00000 4.30198 R12 4.84375 -0.00248 -0.00032 0.00037 0.00005 4.84380 R13 6.04613 -0.00043 -0.00059 0.00118 0.00060 6.04673 R14 2.03339 0.00001 0.00000 0.00001 0.00001 2.03340 R15 2.60291 -0.00005 -0.00002 -0.00010 -0.00012 2.60279 R16 2.60970 0.00011 -0.00003 0.00011 0.00008 2.60978 R17 2.02894 0.00001 0.00001 0.00001 0.00002 2.02895 R18 2.02673 -0.00014 0.00001 -0.00002 -0.00001 2.02672 R19 2.02913 -0.00001 -0.00001 -0.00004 -0.00005 2.02908 R20 2.02721 -0.00012 -0.00009 -0.00009 -0.00017 2.02704 A1 2.05945 0.00003 -0.00002 0.00012 0.00010 2.05955 A2 2.06096 -0.00002 -0.00003 0.00012 0.00009 2.06105 A3 2.13762 0.00003 0.00002 -0.00017 -0.00015 2.13747 A4 2.09868 -0.00004 0.00012 -0.00001 0.00010 2.09878 A5 2.09340 -0.00016 -0.00021 -0.00004 -0.00025 2.09315 A6 2.01273 0.00011 0.00001 0.00008 0.00010 2.01282 A7 1.08124 -0.00417 -0.00008 0.00043 0.00035 1.08159 A8 0.78470 -0.00392 -0.00010 0.00036 0.00026 0.78496 A9 2.10103 0.00000 0.00001 0.00009 0.00010 2.10114 A10 2.09625 -0.00010 0.00022 -0.00034 -0.00012 2.09613 A11 2.01384 0.00012 -0.00007 0.00030 0.00023 2.01407 A12 1.09103 -0.00377 0.00015 -0.00017 -0.00002 1.09101 A13 0.79203 -0.00355 0.00009 -0.00007 0.00002 0.79205 A14 2.06097 0.00000 0.00009 -0.00005 0.00004 2.06100 A15 2.05953 -0.00004 0.00010 0.00003 0.00013 2.05966 A16 2.13744 0.00007 -0.00016 0.00014 -0.00002 2.13742 A17 1.54234 -0.00054 0.00001 -0.00095 -0.00093 1.54140 A18 1.48030 -0.00018 -0.00016 0.00012 -0.00004 1.48025 A19 2.10115 0.00003 0.00000 -0.00005 -0.00006 2.10110 A20 2.09592 -0.00028 0.00012 0.00017 0.00029 2.09621 A21 2.01419 0.00000 0.00001 -0.00001 0.00001 2.01419 A22 1.54400 -0.00045 -0.00001 -0.00007 -0.00008 1.54392 A23 1.48332 -0.00035 0.00031 0.00018 0.00049 1.48381 A24 2.09831 -0.00004 0.00017 0.00017 0.00035 2.09866 A25 2.09379 -0.00045 -0.00030 -0.00016 -0.00046 2.09333 A26 2.01256 0.00012 0.00005 0.00006 0.00011 2.01268 D1 -0.23356 -0.00006 -0.00014 0.00029 0.00015 -0.23341 D2 -2.94095 0.00015 0.00007 0.00019 0.00026 -2.94069 D3 -3.13128 -0.00022 0.00002 -0.00006 -0.00005 -3.13133 D4 0.44451 -0.00001 0.00022 -0.00016 0.00006 0.44458 D5 0.22573 -0.00002 -0.00019 -0.00033 -0.00052 0.22521 D6 2.95038 0.00006 0.00025 -0.00014 0.00011 2.95049 D7 3.12325 0.00015 -0.00034 0.00002 -0.00032 3.12293 D8 -0.43528 0.00023 0.00009 0.00021 0.00031 -0.43498 D9 -1.78488 -0.00038 -0.00005 0.00000 -0.00005 -1.78493 D10 -1.84285 -0.00038 0.00017 -0.00012 0.00005 -1.84279 D11 1.77046 -0.00015 0.00012 -0.00007 0.00005 1.77051 D12 1.71250 -0.00015 0.00034 -0.00019 0.00015 1.71265 D13 2.01541 0.00017 0.00018 -0.00061 -0.00044 2.01498 D14 -2.16429 0.00021 0.00032 -0.00044 -0.00012 -2.16441 D15 1.77678 -0.00001 -0.00008 -0.00003 -0.00012 1.77666 D16 1.83528 0.00011 -0.00003 -0.00051 -0.00054 1.83474 D17 -1.76186 0.00004 0.00034 0.00011 0.00046 -1.76140 D18 -1.70336 0.00016 0.00040 -0.00036 0.00004 -1.70332 D19 -2.01238 0.00011 0.00003 -0.00089 -0.00086 -2.01324 D20 2.16400 0.00000 0.00002 -0.00094 -0.00092 2.16308 D21 -1.22340 0.00052 0.00000 0.00013 0.00014 -1.22326 D22 0.22559 -0.00001 -0.00018 -0.00029 -0.00047 0.22513 D23 2.95070 -0.00072 0.00019 0.00000 0.00020 2.95089 D24 1.67367 0.00065 0.00015 0.00070 0.00085 1.67452 D25 3.12266 0.00012 -0.00003 0.00028 0.00025 3.12291 D26 -0.43542 -0.00060 0.00034 0.00057 0.00091 -0.43451 D27 1.22077 -0.00082 0.00015 0.00009 0.00024 1.22101 D28 -0.23300 -0.00015 -0.00019 -0.00007 -0.00026 -0.23326 D29 -2.93999 0.00079 -0.00001 -0.00027 -0.00028 -2.94027 D30 -1.67649 -0.00095 0.00001 -0.00047 -0.00046 -1.67695 D31 -3.13026 -0.00027 -0.00034 -0.00062 -0.00096 -3.13122 D32 0.44594 0.00066 -0.00015 -0.00083 -0.00098 0.44496 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001452 0.001800 YES RMS Displacement 0.000538 0.001200 YES Predicted change in Energy=-2.679891D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3811 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3774 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0738 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0726 -DE/DX = 0.0003 ! ! R6 R(3,14) 2.2665 -DE/DX = -0.0113 ! ! R7 R(5,14) 2.5638 -DE/DX = -0.0031 ! ! R8 R(5,16) 3.2084 -DE/DX = -0.0006 ! ! R9 R(6,7) 1.0737 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0724 -DE/DX = 0.0001 ! ! R11 R(6,11) 2.2765 -DE/DX = -0.0099 ! ! R12 R(8,11) 2.5632 -DE/DX = -0.0025 ! ! R13 R(8,13) 3.1995 -DE/DX = -0.0004 ! ! R14 R(9,10) 1.076 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3774 -DE/DX = -0.0001 ! ! R16 R(9,14) 1.381 -DE/DX = 0.0001 ! ! R17 R(11,12) 1.0737 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0725 -DE/DX = -0.0001 ! ! R19 R(14,15) 1.0738 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0728 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 117.9977 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.0843 -DE/DX = 0.0 ! ! A3 A(3,1,6) 122.4768 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.2455 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.9429 -DE/DX = -0.0002 ! ! A6 A(4,3,5) 115.3208 -DE/DX = 0.0001 ! ! A7 A(3,5,14) 61.9503 -DE/DX = -0.0042 ! ! A8 A(3,5,16) 44.9601 -DE/DX = -0.0039 ! ! A9 A(1,6,7) 120.3804 -DE/DX = 0.0 ! ! A10 A(1,6,8) 120.1063 -DE/DX = -0.0001 ! ! A11 A(7,6,8) 115.3845 -DE/DX = 0.0001 ! ! A12 A(6,8,11) 62.5113 -DE/DX = -0.0038 ! ! A13 A(6,8,13) 45.38 -DE/DX = -0.0035 ! ! A14 A(10,9,11) 118.0847 -DE/DX = 0.0 ! ! A15 A(10,9,14) 118.0023 -DE/DX = 0.0 ! ! A16 A(11,9,14) 122.4662 -DE/DX = 0.0001 ! ! A17 A(8,11,9) 88.3694 -DE/DX = -0.0005 ! ! A18 A(8,11,12) 84.8149 -DE/DX = -0.0002 ! ! A19 A(9,11,12) 120.3873 -DE/DX = 0.0 ! ! A20 A(9,11,13) 120.0872 -DE/DX = -0.0003 ! ! A21 A(12,11,13) 115.4044 -DE/DX = 0.0 ! ! A22 A(5,14,9) 88.4649 -DE/DX = -0.0005 ! ! A23 A(5,14,15) 84.9879 -DE/DX = -0.0004 ! ! A24 A(9,14,15) 120.2244 -DE/DX = 0.0 ! ! A25 A(9,14,16) 119.9655 -DE/DX = -0.0004 ! ! A26 A(15,14,16) 115.3114 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) -13.3823 -DE/DX = -0.0001 ! ! D2 D(2,1,3,5) -168.5042 -DE/DX = 0.0001 ! ! D3 D(6,1,3,4) -179.4093 -DE/DX = -0.0002 ! ! D4 D(6,1,3,5) 25.4688 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 12.9334 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 169.0445 -DE/DX = 0.0001 ! ! D7 D(3,1,6,7) 178.949 -DE/DX = 0.0002 ! ! D8 D(3,1,6,8) -24.9399 -DE/DX = 0.0002 ! ! D9 D(1,3,5,14) -102.2663 -DE/DX = -0.0004 ! ! D10 D(1,3,5,16) -105.5873 -DE/DX = -0.0004 ! ! D11 D(4,3,5,14) 101.44 -DE/DX = -0.0001 ! ! D12 D(4,3,5,16) 98.119 -DE/DX = -0.0001 ! ! D13 D(3,5,14,9) 115.4746 -DE/DX = 0.0002 ! ! D14 D(3,5,14,15) -124.0045 -DE/DX = 0.0002 ! ! D15 D(1,6,8,11) 101.802 -DE/DX = 0.0 ! ! D16 D(1,6,8,13) 105.1535 -DE/DX = 0.0001 ! ! D17 D(7,6,8,11) -100.947 -DE/DX = 0.0 ! ! D18 D(7,6,8,13) -97.5954 -DE/DX = 0.0002 ! ! D19 D(6,8,11,9) -115.301 -DE/DX = 0.0001 ! ! D20 D(6,8,11,12) 123.988 -DE/DX = 0.0 ! ! D21 D(10,9,11,8) -70.0956 -DE/DX = 0.0005 ! ! D22 D(10,9,11,12) 12.9256 -DE/DX = 0.0 ! ! D23 D(10,9,11,13) 169.0624 -DE/DX = -0.0007 ! ! D24 D(14,9,11,8) 95.8941 -DE/DX = 0.0006 ! ! D25 D(14,9,11,12) 178.9153 -DE/DX = 0.0001 ! ! D26 D(14,9,11,13) -24.9479 -DE/DX = -0.0006 ! ! D27 D(10,9,14,5) 69.945 -DE/DX = -0.0008 ! ! D28 D(10,9,14,15) -13.3499 -DE/DX = -0.0001 ! ! D29 D(10,9,14,16) -168.4488 -DE/DX = 0.0008 ! ! D30 D(11,9,14,5) -96.0557 -DE/DX = -0.0009 ! ! D31 D(11,9,14,15) -179.3505 -DE/DX = -0.0003 ! ! D32 D(11,9,14,16) 25.5506 -DE/DX = 0.0007 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010077 0.386399 1.221774 2 1 0 -0.038871 -0.288062 2.058782 3 6 0 1.194776 0.458389 0.515575 4 1 0 2.091853 0.027576 0.918827 5 1 0 1.344308 1.242728 -0.200673 6 6 0 -1.169476 0.912416 0.743038 7 1 0 -2.074933 0.822628 1.313022 8 1 0 -1.151139 1.715645 0.032663 9 6 0 -0.434247 -0.568014 -1.560223 10 1 0 -0.383037 0.105540 -2.397798 11 6 0 -1.617421 -0.641841 -0.858880 12 1 0 -2.514061 -0.207613 -1.259182 13 1 0 -1.766072 -1.419668 -0.135590 14 6 0 0.748298 -1.092007 -1.076326 15 1 0 1.652421 -1.005008 -1.649016 16 1 0 0.727410 -1.901137 -0.372285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076046 0.000000 3 C 1.381091 2.112004 0.000000 4 H 2.134086 2.437029 1.073759 0.000000 5 H 2.129983 3.059679 1.072641 1.813476 0.000000 6 C 1.377398 2.109644 2.418174 3.383801 2.705329 7 H 2.132109 2.436255 3.385202 4.260235 3.762840 8 H 2.128216 3.058944 2.705035 3.761896 2.550559 9 C 2.974531 3.651286 2.831282 3.589094 2.879309 10 H 3.651674 4.487146 3.331927 4.138980 3.017329 11 C 2.834633 3.336125 3.317843 4.167382 3.571648 12 H 3.588770 4.140281 4.165189 5.100342 4.255695 13 H 2.873850 3.013142 3.566193 4.253221 4.094758 14 C 2.830534 3.330896 2.266544 2.653157 2.563783 15 H 3.588139 4.137903 2.652626 2.802346 2.691643 16 H 2.878960 3.016502 2.563999 2.692324 3.208411 6 7 8 9 10 6 C 0.000000 7 H 1.073684 0.000000 8 H 1.072448 1.813889 0.000000 9 C 2.835003 3.589049 2.875121 0.000000 10 H 3.336822 4.140883 3.014890 1.076025 0.000000 11 C 2.276512 2.659163 2.563203 1.377400 2.109633 12 H 2.659184 2.805435 2.688000 2.132168 2.436345 13 H 2.562523 2.687334 3.199475 2.128062 3.058860 14 C 3.317477 4.164787 3.566600 1.380992 2.111948 15 H 4.166717 5.099715 4.253228 2.133784 2.436612 16 H 3.571862 4.255853 4.095613 2.130226 3.059828 11 12 13 14 15 11 C 0.000000 12 H 1.073667 0.000000 13 H 1.072501 1.814118 0.000000 14 C 2.417966 3.385052 2.704515 0.000000 15 H 3.383500 4.259974 3.761448 1.073769 0.000000 16 H 2.705704 3.763209 2.550546 1.072755 1.813487 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 1.453476 0.001225 0.314344 2 1 0 1.805698 0.000144 1.331110 3 6 0 1.105348 -1.209118 -0.252480 4 1 0 1.384063 -2.129841 0.224539 5 1 0 0.928611 -1.274692 -1.308426 6 6 0 1.109730 1.209052 -0.251536 7 1 0 1.383541 2.130394 0.226954 8 1 0 0.924342 1.275862 -1.305725 9 6 0 -1.453895 0.000273 -0.314170 10 1 0 -1.806657 -0.001081 -1.330726 11 6 0 -1.110522 1.208332 0.251445 12 1 0 -1.384936 2.129539 -0.226921 13 1 0 -0.924382 1.274913 1.305569 14 6 0 -1.104244 -1.209626 0.252423 15 1 0 -1.381989 -2.130434 -0.225017 16 1 0 -0.927647 -1.275629 1.308482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5497345 3.5237612 2.2727579 ********************************************************************** 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 -- -11.17082 -11.16997 -11.16975 -11.16906 -11.15413 Alpha occ. eigenvalues -- -11.15407 -1.08608 -1.04189 -0.93542 -0.88209 Alpha occ. eigenvalues -- -0.75629 -0.74717 -0.65266 -0.63885 -0.60240 Alpha occ. eigenvalues -- -0.58113 -0.52988 -0.51539 -0.50306 -0.49427 Alpha occ. eigenvalues -- -0.47767 -0.31044 -0.28840 Alpha virt. eigenvalues -- 0.14182 0.17718 0.28232 0.28787 0.31309 Alpha virt. eigenvalues -- 0.31471 0.32661 0.32938 0.37615 0.38252 Alpha virt. eigenvalues -- 0.38702 0.38826 0.41692 0.53996 0.54189 Alpha virt. eigenvalues -- 0.58524 0.59017 0.87118 0.88096 0.88391 Alpha virt. eigenvalues -- 0.93086 0.98599 1.00417 1.05245 1.06974 Alpha virt. eigenvalues -- 1.07224 1.07829 1.10828 1.13630 1.17220 Alpha virt. eigenvalues -- 1.23337 1.30228 1.30580 1.31593 1.34125 Alpha virt. eigenvalues -- 1.34859 1.38004 1.40280 1.40669 1.43237 Alpha virt. eigenvalues -- 1.46174 1.51921 1.60490 1.63654 1.66532 Alpha virt. eigenvalues -- 1.75407 1.83711 1.96081 2.20865 2.25088 Alpha virt. eigenvalues -- 2.61539 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.263464 0.405236 0.438468 -0.046510 -0.052056 0.444633 2 H 0.405236 0.462671 -0.040390 -0.002059 0.002165 -0.040512 3 C 0.438468 -0.040390 5.284772 0.390144 0.396836 -0.103638 4 H -0.046510 -0.002059 0.390144 0.470707 -0.023468 0.002958 5 H -0.052056 0.002165 0.396836 -0.023468 0.468577 0.000624 6 C 0.444633 -0.040512 -0.103638 0.002958 0.000624 5.284646 7 H -0.046686 -0.002063 0.002945 -0.000056 -0.000009 0.390465 8 H -0.052121 0.002170 0.000574 -0.000009 0.001800 0.397297 9 C -0.033665 0.000026 -0.030509 0.000379 -0.002887 -0.029912 10 H 0.000025 0.000003 0.000126 -0.000005 0.000222 0.000096 11 C -0.029934 0.000099 -0.015830 0.000102 0.000266 0.091761 12 H 0.000369 -0.000005 0.000099 0.000000 -0.000004 -0.005089 13 H -0.002963 0.000226 0.000263 -0.000004 0.000003 -0.009067 14 C -0.030552 0.000124 0.099932 -0.005490 -0.009273 -0.015850 15 H 0.000380 -0.000005 -0.005501 -0.000003 -0.000155 0.000102 16 H -0.002902 0.000223 -0.009275 -0.000154 0.000400 0.000265 7 8 9 10 11 12 1 C -0.046686 -0.052121 -0.033665 0.000025 -0.029934 0.000369 2 H -0.002063 0.002170 0.000026 0.000003 0.000099 -0.000005 3 C 0.002945 0.000574 -0.030509 0.000126 -0.015830 0.000099 4 H -0.000056 -0.000009 0.000379 -0.000005 0.000102 0.000000 5 H -0.000009 0.001800 -0.002887 0.000222 0.000266 -0.000004 6 C 0.390465 0.397297 -0.029912 0.000096 0.091761 -0.005089 7 H 0.470266 -0.023425 0.000369 -0.000005 -0.005086 -0.000010 8 H -0.023425 0.467894 -0.002950 0.000225 -0.009037 -0.000162 9 C 0.000369 -0.002950 5.263530 0.405256 0.444565 -0.046667 10 H -0.000005 0.000225 0.405256 0.462655 -0.040514 -0.002060 11 C -0.005086 -0.009037 0.444565 -0.040514 5.284642 0.390465 12 H -0.000010 -0.000162 -0.046667 -0.002060 0.390465 0.470192 13 H -0.000162 0.000401 -0.052160 0.002171 0.397304 -0.023397 14 C 0.000099 0.000263 0.438495 -0.040388 -0.103700 0.002945 15 H 0.000000 -0.000004 -0.046555 -0.002065 0.002964 -0.000056 16 H -0.000004 0.000003 -0.052015 0.002164 0.000620 -0.000009 13 14 15 16 1 C -0.002963 -0.030552 0.000380 -0.002902 2 H 0.000226 0.000124 -0.000005 0.000223 3 C 0.000263 0.099932 -0.005501 -0.009275 4 H -0.000004 -0.005490 -0.000003 -0.000154 5 H 0.000003 -0.009273 -0.000155 0.000400 6 C -0.009067 -0.015850 0.000102 0.000265 7 H -0.000162 0.000099 0.000000 -0.000004 8 H 0.000401 0.000263 -0.000004 0.000003 9 C -0.052160 0.438495 -0.046555 -0.052015 10 H 0.002171 -0.040388 -0.002065 0.002164 11 C 0.397304 -0.103700 0.002964 0.000620 12 H -0.023397 0.002945 -0.000056 -0.000009 13 H 0.467912 0.000582 -0.000009 0.001800 14 C 0.000582 5.284770 0.390147 0.396835 15 H -0.000009 0.390147 0.470790 -0.023477 16 H 0.001800 0.396835 -0.023477 0.468606 Mulliken charges: 1 1 C -0.255184 2 H 0.212090 3 C -0.409016 4 H 0.213469 5 H 0.216957 6 C -0.408778 7 H 0.213362 8 H 0.217079 9 C -0.255299 10 H 0.212092 11 C -0.408686 12 H 0.213388 13 H 0.217099 14 C -0.408938 15 H 0.213447 16 H 0.216919 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043094 3 C 0.021410 6 C 0.021662 9 C -0.043207 11 C 0.021801 14 C 0.021428 Electronic spatial extent (au): = 605.5512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.0024 Z= 0.0000 Tot= 0.0025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8085 YY= -35.6190 ZZ= -36.5151 XY= -0.0043 XZ= 1.8657 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1610 YY= 3.0285 ZZ= 2.1324 XY= -0.0043 XZ= 1.8657 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= 0.0739 ZZZ= 0.0006 XYY= 0.0042 XXY= -0.0902 XXZ= -0.0049 XZZ= 0.0013 YZZ= 0.0007 YYZ= -0.0020 XYZ= 0.0243 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.3329 YYYY= -307.7950 ZZZZ= -87.2707 XXXY= -0.0321 XXXZ= 13.7519 YYYX= -0.0186 YYYZ= 0.0007 ZZZX= 2.5581 ZZZY= -0.0024 XXYY= -118.5487 XXZZ= -81.0546 YYZZ= -68.7495 XXYZ= -0.0017 YYXZ= 4.1753 ZZXY= 0.0036 N-N= 2.261096090856D+02 E-N=-9.904601697576D+02 KE= 2.310792357177D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RHF|3-21G|C6H10|XJ1213|01-Mar-2016 |0||# opt=(calcfc,modredundant) freq hf/3-21g geom=connectivity integr al=grid=ultrafine||Title Card Required||0,1|C,0.0100766256,0.386398591 2,1.2217743097|H,-0.038870594,-0.2880616673,2.0587820593|C,1.194775997 3,0.4583892405,0.5155750186|H,2.0918529976,0.027576301,0.918826614|H,1 .344307736,1.2427275331,-0.2006731296|C,-1.1694757512,0.9124158017,0.7 430377773|H,-2.0749333858,0.8226279999,1.3130223741|H,-1.151139131,1.7 156452436,0.032663405|C,-0.4342474924,-0.5680138568,-1.5602227835|H,-0 .3830373462,0.1055395723,-2.397797946|C,-1.6174207897,-0.6418411339,-0 .8588796699|H,-2.5140614464,-0.207613411,-1.2591820993|H,-1.7660715206 ,-1.4196675756,-0.1355902791|C,0.7482981133,-1.0920073101,-1.076326403 5|H,1.6524208132,-1.0050075762,-1.6490157305|H,0.7274096943,-1.9011373 924,-0.3722847767||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6117061| RMSD=4.206e-009|RMSF=4.175e-003|Dipole=0.0009632,-0.0000523,0.0001538| Quadrupole=1.9995253,-0.9883531,-1.0111721,-0.8940644,-0.8643651,-2.92 09749|PG=C01 [X(C6H10)]||@ NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 1 minutes 30.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 01 14:09:48 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0100766256,0.3863985912,1.2217743097 H,0,-0.038870594,-0.2880616673,2.0587820593 C,0,1.1947759973,0.4583892405,0.5155750186 H,0,2.0918529976,0.027576301,0.918826614 H,0,1.344307736,1.2427275331,-0.2006731296 C,0,-1.1694757512,0.9124158017,0.7430377773 H,0,-2.0749333858,0.8226279999,1.3130223741 H,0,-1.151139131,1.7156452436,0.032663405 C,0,-0.4342474924,-0.5680138568,-1.5602227835 H,0,-0.3830373462,0.1055395723,-2.397797946 C,0,-1.6174207897,-0.6418411339,-0.8588796699 H,0,-2.5140614464,-0.207613411,-1.2591820993 H,0,-1.7660715206,-1.4196675756,-0.1355902791 C,0,0.7482981133,-1.0920073101,-1.0763264035 H,0,1.6524208132,-1.0050075762,-1.6490157305 H,0,0.7274096943,-1.9011373924,-0.3722847767 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3811 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3774 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0738 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0726 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.2665 frozen, calculate D2E/DX2 analyt! ! R7 R(5,14) 2.5638 calculate D2E/DX2 analytically ! ! R8 R(5,16) 3.2084 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0737 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0724 calculate D2E/DX2 analytically ! ! R11 R(6,11) 2.2765 frozen, calculate D2E/DX2 analyt! ! R12 R(8,11) 2.5632 calculate D2E/DX2 analytically ! ! R13 R(8,13) 3.1995 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3774 calculate D2E/DX2 analytically ! ! R16 R(9,14) 1.381 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0737 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0725 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0738 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0728 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.9977 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.0843 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 122.4768 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.2455 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.9429 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 115.3208 calculate D2E/DX2 analytically ! ! A7 A(3,5,14) 61.9503 calculate D2E/DX2 analytically ! ! A8 A(3,5,16) 44.9601 calculate D2E/DX2 analytically ! ! A9 A(1,6,7) 120.3804 calculate D2E/DX2 analytically ! ! A10 A(1,6,8) 120.1063 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 115.3845 calculate D2E/DX2 analytically ! ! A12 A(6,8,11) 62.5113 calculate D2E/DX2 analytically ! ! A13 A(6,8,13) 45.38 calculate D2E/DX2 analytically ! ! A14 A(10,9,11) 118.0847 calculate D2E/DX2 analytically ! ! A15 A(10,9,14) 118.0023 calculate D2E/DX2 analytically ! ! A16 A(11,9,14) 122.4662 calculate D2E/DX2 analytically ! ! A17 A(8,11,9) 88.3694 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 84.8149 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 120.3873 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 120.0872 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 115.4044 calculate D2E/DX2 analytically ! ! A22 A(5,14,9) 88.4649 calculate D2E/DX2 analytically ! ! A23 A(5,14,15) 84.9879 calculate D2E/DX2 analytically ! ! A24 A(9,14,15) 120.2244 calculate D2E/DX2 analytically ! ! A25 A(9,14,16) 119.9655 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 115.3114 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -13.3823 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -168.5042 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -179.4093 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 25.4688 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 12.9334 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 169.0445 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 178.949 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) -24.9399 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,14) -102.2663 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,16) -105.5873 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,14) 101.44 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,16) 98.119 calculate D2E/DX2 analytically ! ! D13 D(3,5,14,9) 115.4746 calculate D2E/DX2 analytically ! ! D14 D(3,5,14,15) -124.0045 calculate D2E/DX2 analytically ! ! D15 D(1,6,8,11) 101.802 calculate D2E/DX2 analytically ! ! D16 D(1,6,8,13) 105.1535 calculate D2E/DX2 analytically ! ! D17 D(7,6,8,11) -100.947 calculate D2E/DX2 analytically ! ! D18 D(7,6,8,13) -97.5954 calculate D2E/DX2 analytically ! ! D19 D(6,8,11,9) -115.301 calculate D2E/DX2 analytically ! ! D20 D(6,8,11,12) 123.988 calculate D2E/DX2 analytically ! ! D21 D(10,9,11,8) -70.0956 calculate D2E/DX2 analytically ! ! D22 D(10,9,11,12) 12.9256 calculate D2E/DX2 analytically ! ! D23 D(10,9,11,13) 169.0624 calculate D2E/DX2 analytically ! ! D24 D(14,9,11,8) 95.8941 calculate D2E/DX2 analytically ! ! D25 D(14,9,11,12) 178.9153 calculate D2E/DX2 analytically ! ! D26 D(14,9,11,13) -24.9479 calculate D2E/DX2 analytically ! ! D27 D(10,9,14,5) 69.945 calculate D2E/DX2 analytically ! ! D28 D(10,9,14,15) -13.3499 calculate D2E/DX2 analytically ! ! D29 D(10,9,14,16) -168.4488 calculate D2E/DX2 analytically ! ! D30 D(11,9,14,5) -96.0557 calculate D2E/DX2 analytically ! ! D31 D(11,9,14,15) -179.3505 calculate D2E/DX2 analytically ! ! D32 D(11,9,14,16) 25.5506 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010077 0.386399 1.221774 2 1 0 -0.038871 -0.288062 2.058782 3 6 0 1.194776 0.458389 0.515575 4 1 0 2.091853 0.027576 0.918827 5 1 0 1.344308 1.242728 -0.200673 6 6 0 -1.169476 0.912416 0.743038 7 1 0 -2.074933 0.822628 1.313022 8 1 0 -1.151139 1.715645 0.032663 9 6 0 -0.434247 -0.568014 -1.560223 10 1 0 -0.383037 0.105540 -2.397798 11 6 0 -1.617421 -0.641841 -0.858880 12 1 0 -2.514061 -0.207613 -1.259182 13 1 0 -1.766072 -1.419668 -0.135590 14 6 0 0.748298 -1.092007 -1.076326 15 1 0 1.652421 -1.005008 -1.649016 16 1 0 0.727410 -1.901137 -0.372285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076046 0.000000 3 C 1.381091 2.112004 0.000000 4 H 2.134086 2.437029 1.073759 0.000000 5 H 2.129983 3.059679 1.072641 1.813476 0.000000 6 C 1.377398 2.109644 2.418174 3.383801 2.705329 7 H 2.132109 2.436255 3.385202 4.260235 3.762840 8 H 2.128216 3.058944 2.705035 3.761896 2.550559 9 C 2.974531 3.651286 2.831282 3.589094 2.879309 10 H 3.651674 4.487146 3.331927 4.138980 3.017329 11 C 2.834633 3.336125 3.317843 4.167382 3.571648 12 H 3.588770 4.140281 4.165189 5.100342 4.255695 13 H 2.873850 3.013142 3.566193 4.253221 4.094758 14 C 2.830534 3.330896 2.266544 2.653157 2.563783 15 H 3.588139 4.137903 2.652626 2.802346 2.691643 16 H 2.878960 3.016502 2.563999 2.692324 3.208411 6 7 8 9 10 6 C 0.000000 7 H 1.073684 0.000000 8 H 1.072448 1.813889 0.000000 9 C 2.835003 3.589049 2.875121 0.000000 10 H 3.336822 4.140883 3.014890 1.076025 0.000000 11 C 2.276512 2.659163 2.563203 1.377400 2.109633 12 H 2.659184 2.805435 2.688000 2.132168 2.436345 13 H 2.562523 2.687334 3.199475 2.128062 3.058860 14 C 3.317477 4.164787 3.566600 1.380992 2.111948 15 H 4.166717 5.099715 4.253228 2.133784 2.436612 16 H 3.571862 4.255853 4.095613 2.130226 3.059828 11 12 13 14 15 11 C 0.000000 12 H 1.073667 0.000000 13 H 1.072501 1.814118 0.000000 14 C 2.417966 3.385052 2.704515 0.000000 15 H 3.383500 4.259974 3.761448 1.073769 0.000000 16 H 2.705704 3.763209 2.550546 1.072755 1.813487 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 1.453476 0.001225 0.314344 2 1 0 1.805698 0.000144 1.331110 3 6 0 1.105348 -1.209118 -0.252480 4 1 0 1.384063 -2.129841 0.224539 5 1 0 0.928611 -1.274692 -1.308426 6 6 0 1.109730 1.209052 -0.251536 7 1 0 1.383541 2.130394 0.226954 8 1 0 0.924342 1.275862 -1.305725 9 6 0 -1.453895 0.000273 -0.314170 10 1 0 -1.806657 -0.001081 -1.330726 11 6 0 -1.110522 1.208332 0.251445 12 1 0 -1.384936 2.129539 -0.226921 13 1 0 -0.924382 1.274913 1.305569 14 6 0 -1.104244 -1.209626 0.252423 15 1 0 -1.381989 -2.130434 -0.225017 16 1 0 -0.927647 -1.275629 1.308482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5497345 3.5237612 2.2727579 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 226.1096090856 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724366. 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) = -231.611706112 A.U. after 1 cycles NFock= 1 Conv=0.70D-09 -V/T= 2.0023 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700254. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 3.19D+01 4.74D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.25D+00 5.63D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 2.94D-01 1.89D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.48D-03 2.69D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 9.82D-05 4.95D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 4.42D-06 1.04D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 6.84D-07 2.65D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 3.32D-08 3.77D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.61D-10 4.99D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.39D-12 5.45D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.21D-13 1.36D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.68D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700622. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.76D-02 1.41D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-03 3.06D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-05 1.54D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-07 1.41D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-09 8.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.96D-12 4.84D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-14 2.71D-08. 1 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 300 with 51 vectors. Isotropic polarizability for W= 0.000000 66.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17082 -11.16997 -11.16975 -11.16906 -11.15413 Alpha occ. eigenvalues -- -11.15407 -1.08608 -1.04189 -0.93542 -0.88209 Alpha occ. eigenvalues -- -0.75629 -0.74717 -0.65266 -0.63885 -0.60239 Alpha occ. eigenvalues -- -0.58113 -0.52988 -0.51539 -0.50306 -0.49427 Alpha occ. eigenvalues -- -0.47767 -0.31044 -0.28840 Alpha virt. eigenvalues -- 0.14182 0.17718 0.28232 0.28787 0.31309 Alpha virt. eigenvalues -- 0.31471 0.32661 0.32938 0.37615 0.38252 Alpha virt. eigenvalues -- 0.38702 0.38826 0.41692 0.53996 0.54189 Alpha virt. eigenvalues -- 0.58524 0.59017 0.87118 0.88096 0.88391 Alpha virt. eigenvalues -- 0.93086 0.98599 1.00417 1.05245 1.06974 Alpha virt. eigenvalues -- 1.07224 1.07829 1.10828 1.13630 1.17220 Alpha virt. eigenvalues -- 1.23337 1.30228 1.30580 1.31593 1.34125 Alpha virt. eigenvalues -- 1.34859 1.38004 1.40280 1.40669 1.43237 Alpha virt. eigenvalues -- 1.46174 1.51921 1.60490 1.63654 1.66532 Alpha virt. eigenvalues -- 1.75407 1.83711 1.96081 2.20865 2.25088 Alpha virt. eigenvalues -- 2.61539 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.263464 0.405236 0.438468 -0.046510 -0.052056 0.444633 2 H 0.405236 0.462671 -0.040390 -0.002059 0.002165 -0.040512 3 C 0.438468 -0.040390 5.284772 0.390144 0.396836 -0.103638 4 H -0.046510 -0.002059 0.390144 0.470707 -0.023468 0.002958 5 H -0.052056 0.002165 0.396836 -0.023468 0.468577 0.000624 6 C 0.444633 -0.040512 -0.103638 0.002958 0.000624 5.284646 7 H -0.046686 -0.002063 0.002945 -0.000056 -0.000009 0.390465 8 H -0.052121 0.002170 0.000574 -0.000009 0.001800 0.397297 9 C -0.033665 0.000026 -0.030509 0.000379 -0.002887 -0.029912 10 H 0.000025 0.000003 0.000126 -0.000005 0.000222 0.000096 11 C -0.029934 0.000099 -0.015830 0.000102 0.000266 0.091761 12 H 0.000369 -0.000005 0.000099 0.000000 -0.000004 -0.005089 13 H -0.002963 0.000226 0.000263 -0.000004 0.000003 -0.009067 14 C -0.030552 0.000124 0.099932 -0.005490 -0.009273 -0.015850 15 H 0.000380 -0.000005 -0.005501 -0.000003 -0.000155 0.000102 16 H -0.002902 0.000223 -0.009275 -0.000154 0.000400 0.000265 7 8 9 10 11 12 1 C -0.046686 -0.052121 -0.033665 0.000025 -0.029934 0.000369 2 H -0.002063 0.002170 0.000026 0.000003 0.000099 -0.000005 3 C 0.002945 0.000574 -0.030509 0.000126 -0.015830 0.000099 4 H -0.000056 -0.000009 0.000379 -0.000005 0.000102 0.000000 5 H -0.000009 0.001800 -0.002887 0.000222 0.000266 -0.000004 6 C 0.390465 0.397297 -0.029912 0.000096 0.091761 -0.005089 7 H 0.470266 -0.023425 0.000369 -0.000005 -0.005086 -0.000010 8 H -0.023425 0.467894 -0.002950 0.000225 -0.009037 -0.000162 9 C 0.000369 -0.002950 5.263530 0.405256 0.444565 -0.046667 10 H -0.000005 0.000225 0.405256 0.462655 -0.040514 -0.002060 11 C -0.005086 -0.009037 0.444565 -0.040514 5.284641 0.390465 12 H -0.000010 -0.000162 -0.046667 -0.002060 0.390465 0.470192 13 H -0.000162 0.000401 -0.052161 0.002171 0.397304 -0.023397 14 C 0.000099 0.000263 0.438495 -0.040388 -0.103700 0.002945 15 H 0.000000 -0.000004 -0.046555 -0.002065 0.002964 -0.000056 16 H -0.000004 0.000003 -0.052015 0.002164 0.000620 -0.000009 13 14 15 16 1 C -0.002963 -0.030552 0.000380 -0.002902 2 H 0.000226 0.000124 -0.000005 0.000223 3 C 0.000263 0.099932 -0.005501 -0.009275 4 H -0.000004 -0.005490 -0.000003 -0.000154 5 H 0.000003 -0.009273 -0.000155 0.000400 6 C -0.009067 -0.015850 0.000102 0.000265 7 H -0.000162 0.000099 0.000000 -0.000004 8 H 0.000401 0.000263 -0.000004 0.000003 9 C -0.052161 0.438495 -0.046555 -0.052015 10 H 0.002171 -0.040388 -0.002065 0.002164 11 C 0.397304 -0.103700 0.002964 0.000620 12 H -0.023397 0.002945 -0.000056 -0.000009 13 H 0.467912 0.000582 -0.000009 0.001800 14 C 0.000582 5.284770 0.390147 0.396835 15 H -0.000009 0.390147 0.470790 -0.023477 16 H 0.001800 0.396835 -0.023477 0.468606 Mulliken charges: 1 1 C -0.255184 2 H 0.212090 3 C -0.409016 4 H 0.213469 5 H 0.216957 6 C -0.408778 7 H 0.213362 8 H 0.217079 9 C -0.255299 10 H 0.212092 11 C -0.408686 12 H 0.213388 13 H 0.217099 14 C -0.408938 15 H 0.213447 16 H 0.216919 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043094 3 C 0.021410 6 C 0.021662 9 C -0.043207 11 C 0.021801 14 C 0.021428 APT charges: 1 1 C -0.151801 2 H 0.021554 3 C 0.066606 4 H 0.005254 5 H -0.006380 6 C 0.061671 7 H 0.007747 8 H -0.004770 9 C -0.152094 10 H 0.021566 11 C 0.062054 12 H 0.007733 13 H -0.004751 14 C 0.066898 15 H 0.005147 16 H -0.006432 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.130248 3 C 0.065480 6 C 0.064647 9 C -0.130528 11 C 0.065036 14 C 0.065613 Electronic spatial extent (au): = 605.5512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.0024 Z= 0.0000 Tot= 0.0025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8085 YY= -35.6190 ZZ= -36.5151 XY= -0.0043 XZ= 1.8657 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1610 YY= 3.0285 ZZ= 2.1324 XY= -0.0043 XZ= 1.8657 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= 0.0739 ZZZ= 0.0006 XYY= 0.0042 XXY= -0.0902 XXZ= -0.0049 XZZ= 0.0013 YZZ= 0.0007 YYZ= -0.0020 XYZ= 0.0243 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.3329 YYYY= -307.7950 ZZZZ= -87.2707 XXXY= -0.0321 XXXZ= 13.7519 YYYX= -0.0186 YYYZ= 0.0007 ZZZX= 2.5581 ZZZY= -0.0024 XXYY= -118.5487 XXZZ= -81.0546 YYZZ= -68.7495 XXYZ= -0.0017 YYXZ= 4.1753 ZZXY= 0.0036 N-N= 2.261096090856D+02 E-N=-9.904601694726D+02 KE= 2.310792356217D+02 Exact polarizability: 72.779 -0.006 75.678 0.223 0.000 51.526 Approx polarizability: 66.227 -0.010 75.796 3.711 0.002 46.475 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -725.6473 -0.0008 -0.0007 0.0006 4.3049 64.4887 Low frequencies --- 79.3742 197.8414 270.9466 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5460526 2.2076395 0.4900675 Diagonal vibrational hyperpolarizability: -0.3798156 -2.3563297 0.0072808 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -725.6473 197.8084 270.9248 Red. masses -- 10.3138 2.3363 6.1768 Frc consts -- 3.1998 0.0539 0.2671 IR Inten -- 0.0126 1.3496 0.0013 Raman Activ -- 0.4538 0.0095 108.6972 Depolar (P) -- 0.2324 0.3034 0.2469 Depolar (U) -- 0.3771 0.4655 0.3960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.19 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.22 0.00 0.21 0.00 -0.02 3 6 0.45 0.06 -0.06 0.03 -0.03 0.16 0.31 -0.01 -0.04 4 1 0.06 0.00 0.02 0.01 0.05 0.33 0.27 -0.01 -0.01 5 1 -0.16 0.04 0.06 0.14 -0.20 0.15 0.20 -0.01 -0.01 6 6 -0.44 0.06 0.05 -0.04 -0.03 -0.16 0.32 0.01 -0.04 7 1 -0.07 0.00 -0.02 -0.02 0.05 -0.33 0.27 0.01 -0.02 8 1 0.17 0.04 -0.07 -0.14 -0.20 -0.16 0.19 0.00 -0.02 9 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.19 0.00 0.01 10 1 0.01 -0.05 0.00 0.00 0.22 0.00 -0.21 0.00 0.02 11 6 0.44 0.06 -0.05 0.04 -0.03 0.16 -0.32 0.01 0.04 12 1 0.07 0.00 0.02 0.02 0.05 0.33 -0.27 0.01 0.02 13 1 -0.17 0.04 0.07 0.14 -0.20 0.16 -0.19 0.00 0.02 14 6 -0.45 0.06 0.06 -0.03 -0.03 -0.16 -0.31 -0.01 0.04 15 1 -0.06 0.00 -0.02 -0.01 0.05 -0.33 -0.26 -0.01 0.01 16 1 0.16 0.04 -0.06 -0.14 -0.20 -0.15 -0.20 -0.01 0.01 4 5 6 A A A Frequencies -- 361.5640 395.6824 492.1510 Red. masses -- 4.2670 1.8692 2.0905 Frc consts -- 0.3287 0.1724 0.2983 IR Inten -- 0.0046 4.0679 0.0005 Raman Activ -- 28.6425 0.0022 29.2580 Depolar (P) -- 0.7500 0.7480 0.6470 Depolar (U) -- 0.8571 0.8559 0.7857 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.13 0.00 -0.10 0.13 0.00 -0.08 2 1 -0.01 0.10 0.00 0.47 0.00 -0.22 0.39 0.00 -0.17 3 6 -0.20 0.16 0.03 -0.07 -0.02 0.05 -0.04 -0.05 0.09 4 1 -0.20 0.13 -0.03 0.03 0.01 0.04 0.03 0.02 0.22 5 1 -0.25 0.21 0.04 -0.28 -0.10 0.09 -0.11 -0.24 0.12 6 6 0.20 0.16 -0.03 -0.06 0.02 0.05 -0.04 0.05 0.09 7 1 0.21 0.13 0.02 0.04 0.00 0.04 0.03 -0.02 0.21 8 1 0.26 0.21 -0.04 -0.28 0.10 0.09 -0.12 0.24 0.12 9 6 0.00 -0.12 0.00 0.13 0.00 -0.10 -0.12 0.00 0.09 10 1 -0.01 -0.10 0.00 0.47 0.00 -0.22 -0.39 0.00 0.18 11 6 0.20 -0.16 -0.03 -0.06 -0.02 0.05 0.04 0.06 -0.09 12 1 0.21 -0.13 0.02 0.04 0.00 0.04 -0.03 -0.02 -0.21 13 1 0.26 -0.21 -0.04 -0.28 -0.10 0.09 0.12 0.24 -0.12 14 6 -0.20 -0.16 0.03 -0.07 0.02 0.05 0.04 -0.05 -0.09 15 1 -0.20 -0.13 -0.03 0.03 -0.01 0.04 -0.03 0.02 -0.22 16 1 -0.25 -0.21 0.04 -0.28 0.10 0.09 0.11 -0.24 -0.12 7 8 9 A A A Frequencies -- 497.0503 501.5691 825.4652 Red. masses -- 1.7170 2.0639 1.1345 Frc consts -- 0.2499 0.3059 0.4555 IR Inten -- 6.5362 0.0045 17.2807 Raman Activ -- 0.0071 17.7307 0.0390 Depolar (P) -- 0.4502 0.3756 0.5839 Depolar (U) -- 0.6209 0.5461 0.7373 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.10 0.14 0.00 0.09 -0.01 0.05 0.00 2 1 0.20 0.00 0.05 0.34 0.00 0.02 0.02 0.07 0.00 3 6 -0.03 0.09 -0.03 -0.04 0.08 0.02 0.01 -0.03 -0.02 4 1 -0.01 -0.04 -0.28 -0.04 -0.03 -0.21 0.44 0.02 -0.14 5 1 -0.13 0.35 -0.03 -0.14 0.30 0.02 0.22 0.00 -0.06 6 6 -0.03 -0.09 -0.03 -0.04 -0.08 0.02 -0.01 -0.03 0.02 7 1 -0.01 0.04 -0.28 -0.04 0.03 -0.21 -0.39 0.03 0.12 8 1 -0.13 -0.35 -0.03 -0.14 -0.31 0.02 -0.24 -0.01 0.06 9 6 0.06 0.00 0.10 -0.15 0.00 -0.10 0.01 0.05 0.00 10 1 0.18 0.00 0.05 -0.35 0.00 -0.02 -0.01 0.07 0.00 11 6 -0.03 0.08 -0.03 0.04 -0.09 -0.02 0.01 -0.03 -0.02 12 1 -0.01 -0.04 -0.27 0.04 0.03 0.22 0.39 0.03 -0.12 13 1 -0.12 0.34 -0.03 0.15 -0.32 -0.02 0.24 -0.01 -0.06 14 6 -0.03 -0.09 -0.03 0.04 0.09 -0.02 -0.01 -0.03 0.02 15 1 -0.01 0.04 -0.28 0.04 -0.03 0.22 -0.43 0.02 0.14 16 1 -0.12 -0.34 -0.03 0.14 0.32 -0.02 -0.22 0.00 0.06 10 11 12 A A A Frequencies -- 827.3476 830.6439 852.9568 Red. masses -- 1.4155 1.3389 1.0719 Frc consts -- 0.5709 0.5443 0.4595 IR Inten -- 42.6835 0.0940 0.0073 Raman Activ -- 0.0031 13.9311 0.4345 Depolar (P) -- 0.7378 0.6658 0.7500 Depolar (U) -- 0.8491 0.7994 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 -0.01 -0.11 0.00 0.03 0.00 0.01 0.00 2 1 -0.21 0.00 0.11 0.28 -0.01 -0.10 0.00 -0.03 0.00 3 6 -0.03 0.02 -0.01 0.01 -0.03 0.02 -0.01 0.02 -0.03 4 1 -0.39 -0.02 0.12 0.34 -0.01 -0.13 -0.29 0.06 0.21 5 1 0.15 -0.02 -0.03 -0.19 0.04 0.05 0.34 -0.12 -0.08 6 6 -0.03 -0.02 -0.01 0.01 0.03 0.02 0.01 0.02 0.03 7 1 -0.43 0.02 0.14 0.40 0.00 -0.15 0.25 0.06 -0.19 8 1 0.18 0.03 -0.04 -0.18 -0.03 0.05 -0.32 -0.12 0.08 9 6 0.12 0.00 -0.01 0.11 0.00 -0.03 0.00 -0.01 0.00 10 1 -0.21 0.00 0.11 -0.28 -0.01 0.10 0.00 0.02 0.00 11 6 -0.03 0.02 -0.01 -0.01 0.03 -0.02 0.01 -0.02 0.03 12 1 -0.42 -0.02 0.14 -0.41 0.00 0.15 0.25 -0.06 -0.19 13 1 0.18 -0.03 -0.04 0.18 -0.03 -0.05 -0.32 0.12 0.08 14 6 -0.03 -0.02 -0.01 -0.01 -0.03 -0.02 -0.01 -0.02 -0.03 15 1 -0.39 0.02 0.12 -0.34 -0.01 0.13 -0.28 -0.06 0.21 16 1 0.15 0.02 -0.03 0.19 0.04 -0.05 0.34 0.12 -0.08 13 14 15 A A A Frequencies -- 940.9396 1076.7876 1077.0498 Red. masses -- 1.1511 1.0956 1.1019 Frc consts -- 0.6005 0.7484 0.7531 IR Inten -- 11.7073 0.0375 0.0192 Raman Activ -- 0.0210 0.7370 1.6246 Depolar (P) -- 0.7143 0.7468 0.7493 Depolar (U) -- 0.8334 0.8550 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.09 0.00 0.00 0.32 0.00 0.00 -0.08 0.00 3 6 -0.01 -0.01 0.06 0.02 -0.02 0.05 0.00 0.00 -0.01 4 1 0.21 -0.06 -0.16 -0.26 -0.24 -0.23 0.07 0.05 0.04 5 1 -0.38 0.13 0.12 0.25 0.42 -0.02 -0.03 -0.08 0.00 6 6 0.01 -0.01 -0.05 -0.02 -0.03 -0.05 0.01 0.00 0.01 7 1 -0.19 -0.05 0.15 0.24 -0.25 0.25 -0.07 0.05 -0.04 8 1 0.38 0.13 -0.11 -0.25 0.42 0.02 0.01 -0.08 0.01 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.33 0.00 11 6 -0.01 -0.01 0.05 0.00 -0.01 0.01 0.02 -0.03 0.06 12 1 0.19 -0.05 -0.16 -0.03 -0.05 -0.06 -0.25 -0.26 -0.25 13 1 -0.38 0.13 0.12 0.09 0.09 -0.02 0.24 0.42 -0.02 14 6 0.01 -0.01 -0.06 0.00 0.00 -0.01 -0.02 -0.02 -0.05 15 1 -0.21 -0.06 0.16 0.04 -0.05 0.05 0.27 -0.25 0.23 16 1 0.38 0.13 -0.12 -0.07 0.09 0.01 -0.24 0.42 0.01 16 17 18 A A A Frequencies -- 1091.3778 1110.0746 1120.4946 Red. masses -- 1.3342 1.2949 1.6051 Frc consts -- 0.9363 0.9402 1.1874 IR Inten -- 0.0083 65.5913 0.0192 Raman Activ -- 64.7572 0.0021 26.9619 Depolar (P) -- 0.4884 0.2692 0.0976 Depolar (U) -- 0.6562 0.4242 0.1779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.02 -0.05 0.00 0.01 0.04 0.00 0.02 2 1 0.21 -0.01 -0.09 0.43 0.00 -0.16 -0.24 0.00 0.13 3 6 0.05 0.04 -0.01 -0.02 0.07 -0.01 0.02 -0.11 0.01 4 1 -0.30 0.02 0.16 0.02 0.18 0.17 -0.16 -0.27 -0.19 5 1 -0.31 -0.05 0.06 0.27 -0.06 -0.05 -0.24 0.07 0.04 6 6 0.06 -0.03 -0.01 -0.02 -0.07 -0.01 0.01 0.11 0.01 7 1 -0.32 -0.01 0.15 0.01 -0.17 0.17 -0.14 0.26 -0.19 8 1 -0.30 0.03 0.06 0.28 0.06 -0.05 -0.24 -0.07 0.04 9 6 0.08 0.00 -0.02 -0.05 0.00 0.01 -0.04 0.00 -0.02 10 1 -0.21 -0.01 0.09 0.42 0.00 -0.16 0.25 0.01 -0.13 11 6 -0.06 -0.03 0.01 -0.02 0.07 -0.01 -0.01 0.11 -0.01 12 1 0.32 -0.01 -0.15 0.01 0.17 0.17 0.14 0.27 0.20 13 1 0.29 0.03 -0.06 0.28 -0.06 -0.05 0.25 -0.07 -0.04 14 6 -0.05 0.04 0.01 -0.02 -0.07 -0.01 -0.02 -0.11 -0.01 15 1 0.30 0.03 -0.16 0.02 -0.17 0.16 0.16 -0.27 0.20 16 1 0.31 -0.05 -0.06 0.27 0.06 -0.05 0.25 0.07 -0.04 19 20 21 A A A Frequencies -- 1139.1533 1147.8002 1171.4840 Red. masses -- 1.4650 1.2518 1.5314 Frc consts -- 1.1201 0.9717 1.2382 IR Inten -- 6.0317 0.1763 0.8786 Raman Activ -- 0.0121 10.1085 0.0861 Depolar (P) -- 0.7230 0.7500 0.7297 Depolar (U) -- 0.8392 0.8571 0.8437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.06 0.00 -0.01 0.00 -0.04 0.00 -0.01 2 1 0.42 0.00 -0.11 -0.02 0.02 0.00 -0.08 0.00 0.00 3 6 0.04 -0.07 -0.02 -0.07 -0.01 0.02 0.07 0.08 -0.02 4 1 -0.32 -0.18 -0.03 0.35 0.06 -0.09 -0.16 0.14 0.20 5 1 -0.03 0.01 -0.02 0.32 0.02 -0.05 -0.39 -0.08 0.08 6 6 0.05 0.07 -0.02 0.07 -0.02 -0.02 0.06 -0.08 -0.02 7 1 -0.35 0.18 -0.02 -0.34 0.03 0.10 -0.13 -0.14 0.19 8 1 -0.05 -0.01 -0.01 -0.34 0.03 0.06 -0.37 0.08 0.08 9 6 -0.06 0.00 0.06 0.00 0.01 0.00 -0.04 0.00 -0.01 10 1 0.42 0.00 -0.10 -0.02 -0.02 0.00 -0.07 0.00 0.00 11 6 0.05 -0.07 -0.02 0.07 0.02 -0.02 0.06 0.08 -0.02 12 1 -0.35 -0.18 -0.02 -0.34 -0.03 0.10 -0.14 0.14 0.19 13 1 -0.06 0.01 -0.01 -0.34 -0.03 0.06 -0.36 -0.08 0.08 14 6 0.04 0.07 -0.02 -0.07 0.01 0.02 0.07 -0.08 -0.02 15 1 -0.32 0.18 -0.03 0.35 -0.05 -0.09 -0.17 -0.14 0.20 16 1 -0.03 -0.01 -0.02 0.32 -0.02 -0.05 -0.38 0.08 0.08 22 23 24 A A A Frequencies -- 1177.1607 1370.2545 1400.0821 Red. masses -- 1.2288 1.5551 2.0935 Frc consts -- 1.0032 1.7203 2.4178 IR Inten -- 0.0065 2.7157 0.0236 Raman Activ -- 11.9046 0.0419 14.8089 Depolar (P) -- 0.3778 0.3920 0.0901 Depolar (U) -- 0.5484 0.5632 0.1653 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.04 0.00 0.11 0.01 0.06 -0.01 0.16 2 1 -0.45 0.00 0.12 0.00 0.55 0.01 0.04 -0.06 0.18 3 6 0.01 0.05 0.02 0.01 -0.05 -0.07 -0.03 -0.01 -0.09 4 1 0.18 0.13 0.05 -0.12 -0.08 -0.02 0.10 0.08 0.06 5 1 -0.28 -0.02 0.08 -0.17 -0.22 -0.03 -0.10 -0.40 -0.05 6 6 0.01 -0.05 0.02 -0.02 -0.05 0.05 -0.03 0.02 -0.10 7 1 0.18 -0.12 0.05 0.14 -0.10 0.04 0.07 -0.07 0.05 8 1 -0.28 0.02 0.08 0.15 -0.15 0.02 -0.12 0.44 -0.06 9 6 -0.04 0.00 0.04 0.00 0.11 -0.01 -0.06 -0.01 -0.16 10 1 0.45 0.00 -0.12 0.00 0.55 -0.01 -0.04 -0.06 -0.18 11 6 -0.01 -0.05 -0.02 0.02 -0.05 -0.05 0.03 0.02 0.10 12 1 -0.17 -0.12 -0.05 -0.14 -0.10 -0.04 -0.07 -0.07 -0.05 13 1 0.29 0.02 -0.09 -0.15 -0.15 -0.02 0.12 0.44 0.06 14 6 -0.01 0.06 -0.02 -0.01 -0.05 0.07 0.03 -0.01 0.08 15 1 -0.18 0.13 -0.06 0.12 -0.07 0.02 -0.10 0.08 -0.06 16 1 0.29 -0.02 -0.08 0.17 -0.21 0.03 0.09 -0.40 0.05 25 26 27 A A A Frequencies -- 1409.6861 1421.4630 1582.0001 Red. masses -- 2.0742 1.3443 1.3628 Frc consts -- 2.4285 1.6004 2.0096 IR Inten -- 3.3201 0.1093 9.6815 Raman Activ -- 1.9367 48.8738 0.0221 Depolar (P) -- 0.7498 0.7500 0.0773 Depolar (U) -- 0.8570 0.8571 0.1435 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.16 0.01 -0.07 0.02 0.00 0.12 0.00 2 1 0.03 0.14 0.18 0.00 -0.62 0.03 0.00 -0.48 0.00 3 6 -0.04 -0.04 -0.10 0.02 0.04 0.04 0.02 -0.01 0.03 4 1 0.14 0.06 0.02 0.01 0.04 0.05 -0.11 -0.19 -0.23 5 1 -0.11 -0.44 -0.06 0.05 0.13 0.04 0.00 -0.16 0.03 6 6 -0.03 0.02 -0.07 -0.03 0.05 -0.06 -0.02 -0.01 -0.02 7 1 0.13 -0.08 0.04 0.03 0.03 -0.05 0.11 -0.19 0.23 8 1 -0.08 0.36 -0.04 -0.07 0.25 -0.05 0.01 -0.17 -0.03 9 6 0.06 -0.02 0.16 0.01 0.07 0.02 0.00 0.12 0.00 10 1 0.03 -0.14 0.18 0.00 0.62 0.03 0.00 -0.48 0.00 11 6 -0.03 -0.02 -0.07 -0.03 -0.05 -0.06 0.02 -0.01 0.02 12 1 0.14 0.08 0.04 0.03 -0.03 -0.05 -0.11 -0.19 -0.23 13 1 -0.08 -0.36 -0.04 -0.07 -0.25 -0.05 -0.01 -0.17 0.03 14 6 -0.04 0.04 -0.10 0.02 -0.04 0.04 -0.02 -0.01 -0.03 15 1 0.15 -0.06 0.02 0.01 -0.04 0.05 0.11 -0.19 0.23 16 1 -0.11 0.44 -0.06 0.05 -0.13 0.04 0.00 -0.16 -0.03 28 29 30 A A A Frequencies -- 1604.3247 1676.9446 1680.1566 Red. masses -- 1.2068 1.4615 1.2511 Frc consts -- 1.8301 2.4216 2.0809 IR Inten -- 0.0022 0.0305 9.1660 Raman Activ -- 33.1697 1.2789 0.0269 Depolar (P) -- 0.7500 0.7304 0.7491 Depolar (U) -- 0.8571 0.8442 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 -0.01 -0.09 -0.01 0.02 0.00 0.02 2 1 0.00 0.28 0.00 0.00 0.24 -0.01 0.01 0.00 0.03 3 6 0.00 -0.01 -0.02 -0.01 0.09 0.04 -0.01 -0.06 -0.04 4 1 0.07 0.19 0.29 -0.01 -0.13 -0.37 0.07 0.15 0.32 5 1 -0.05 0.27 -0.02 0.11 -0.44 0.05 -0.05 0.33 -0.05 6 6 0.00 -0.01 0.02 0.02 0.05 -0.01 -0.01 0.06 -0.04 7 1 -0.08 0.19 -0.30 -0.03 -0.02 0.15 0.07 -0.15 0.32 8 1 0.05 0.27 0.02 -0.07 -0.21 -0.01 -0.06 -0.33 -0.05 9 6 0.00 0.09 0.00 0.01 -0.09 0.01 0.02 -0.01 0.02 10 1 0.00 -0.28 0.00 0.00 0.23 0.01 0.01 0.01 0.03 11 6 0.00 0.01 0.02 -0.02 0.05 0.01 -0.01 -0.06 -0.03 12 1 -0.08 -0.19 -0.30 0.02 -0.03 -0.16 0.07 0.15 0.31 13 1 0.05 -0.28 0.02 0.07 -0.22 0.01 -0.05 0.31 -0.05 14 6 0.00 0.01 -0.02 0.01 0.09 -0.03 -0.01 0.06 -0.04 15 1 0.07 -0.19 0.29 0.01 -0.12 0.36 0.07 -0.15 0.33 16 1 -0.05 -0.27 -0.02 -0.10 -0.42 -0.04 -0.06 -0.34 -0.05 31 32 33 A A A Frequencies -- 1681.7306 1753.9530 3309.0164 Red. masses -- 1.2762 2.8152 1.0793 Frc consts -- 2.1267 5.1026 6.9631 IR Inten -- 0.0056 0.0066 26.4346 Raman Activ -- 11.8507 68.0430 0.8172 Depolar (P) -- 0.7472 0.7500 0.7008 Depolar (U) -- 0.8553 0.8571 0.8241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.02 0.00 -0.22 0.00 -0.02 0.00 -0.05 2 1 -0.01 -0.07 -0.03 0.00 0.36 0.00 0.23 0.00 0.65 3 6 0.02 0.04 0.03 0.02 0.12 0.03 0.00 -0.02 0.00 4 1 -0.06 -0.13 -0.24 -0.02 0.00 -0.19 -0.06 0.19 -0.10 5 1 0.02 -0.21 0.04 0.03 -0.30 0.07 0.02 0.00 0.09 6 6 0.01 -0.08 0.04 -0.02 0.13 -0.04 0.00 0.01 0.00 7 1 -0.06 0.17 -0.38 0.03 -0.01 0.22 -0.05 -0.18 -0.10 8 1 0.07 0.40 0.06 -0.04 -0.32 -0.07 0.02 0.00 0.08 9 6 0.02 0.03 0.02 0.00 0.22 0.00 -0.02 0.00 -0.05 10 1 0.01 -0.07 0.04 0.00 -0.36 0.00 0.19 0.00 0.54 11 6 -0.01 -0.08 -0.04 -0.02 -0.13 -0.04 0.00 -0.01 0.00 12 1 0.06 0.17 0.39 0.03 0.01 0.22 -0.05 0.16 -0.08 13 1 -0.08 0.41 -0.06 -0.04 0.32 -0.07 0.01 0.00 0.07 14 6 -0.02 0.04 -0.03 0.02 -0.12 0.03 0.00 0.01 0.00 15 1 0.07 -0.13 0.24 -0.02 0.00 -0.19 -0.05 -0.17 -0.09 16 1 -0.03 -0.22 -0.04 0.03 0.30 0.07 0.01 0.00 0.08 34 35 36 A A A Frequencies -- 3309.8583 3320.1666 3323.2774 Red. masses -- 1.0804 1.0587 1.0556 Frc consts -- 6.9738 6.8764 6.8688 IR Inten -- 0.2174 0.8609 30.8096 Raman Activ -- 96.0333 33.6508 4.7759 Depolar (P) -- 0.7275 0.7470 0.0814 Depolar (U) -- 0.8423 0.8552 0.1505 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 -0.19 0.00 -0.55 0.01 0.00 0.04 -0.01 0.00 -0.03 3 6 0.00 0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 4 1 0.04 -0.15 0.08 0.09 -0.32 0.17 -0.11 0.35 -0.19 5 1 -0.01 0.00 -0.07 -0.06 -0.01 -0.34 0.07 0.02 0.39 6 6 0.00 -0.01 0.00 0.00 0.03 -0.01 0.00 -0.03 0.01 7 1 0.04 0.14 0.08 -0.08 -0.26 -0.14 0.09 0.31 0.17 8 1 -0.01 0.00 -0.06 0.05 -0.01 0.27 -0.06 0.01 -0.32 9 6 -0.02 0.00 -0.06 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.23 0.00 0.66 0.02 0.00 0.05 0.01 0.00 0.04 11 6 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.00 -0.02 -0.01 12 1 -0.05 0.17 -0.09 -0.09 0.29 -0.16 -0.08 0.25 -0.14 13 1 0.02 0.00 0.07 0.06 0.01 0.30 0.05 0.01 0.27 14 6 0.00 0.01 0.00 0.00 -0.04 0.02 0.00 -0.03 0.02 15 1 -0.06 -0.18 -0.10 0.11 0.36 0.20 0.10 0.31 0.17 16 1 0.02 0.00 0.09 -0.07 0.02 -0.40 -0.06 0.02 -0.35 37 38 39 A A A Frequencies -- 3326.1707 3330.4157 3400.0389 Red. masses -- 1.0677 1.0657 1.1162 Frc consts -- 6.9598 6.9647 7.6029 IR Inten -- 31.9826 0.3544 6.0361 Raman Activ -- 0.9540 363.4364 4.2825 Depolar (P) -- 0.3969 0.0700 0.6629 Depolar (U) -- 0.5682 0.1309 0.7973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.01 0.00 0.02 0.00 0.00 0.00 2 1 0.09 0.00 0.25 -0.09 0.00 -0.24 0.01 0.00 0.01 3 6 0.00 0.02 0.01 0.00 -0.02 -0.02 -0.01 0.02 -0.04 4 1 0.06 -0.23 0.12 -0.07 0.25 -0.13 0.09 -0.31 0.15 5 1 -0.05 -0.01 -0.28 0.06 0.01 0.31 0.07 0.03 0.37 6 6 0.00 -0.03 0.02 0.00 0.03 -0.02 0.01 0.02 0.03 7 1 0.08 0.29 0.16 -0.09 -0.31 -0.17 -0.07 -0.23 -0.12 8 1 -0.07 0.02 -0.34 0.07 -0.02 0.37 -0.05 0.02 -0.28 9 6 -0.01 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 10 1 0.09 0.00 0.27 0.08 0.00 0.23 -0.01 0.00 -0.02 11 6 0.00 0.03 0.02 0.00 0.03 0.02 -0.01 0.02 -0.04 12 1 0.09 -0.33 0.18 0.09 -0.29 0.16 0.07 -0.26 0.13 13 1 -0.08 -0.02 -0.38 -0.07 -0.02 -0.35 0.06 0.02 0.31 14 6 0.00 -0.02 0.01 0.00 -0.02 0.02 0.02 0.03 0.05 15 1 0.06 0.22 0.12 0.07 0.22 0.12 -0.11 -0.37 -0.19 16 1 -0.05 0.01 -0.28 -0.05 0.01 -0.28 -0.08 0.03 -0.44 40 41 42 A A A Frequencies -- 3403.5268 3405.0117 3408.0099 Red. masses -- 1.1151 1.1161 1.1143 Frc consts -- 7.6109 7.6242 7.6251 IR Inten -- 1.2331 0.1876 36.5654 Raman Activ -- 103.3435 132.7687 3.5470 Depolar (P) -- 0.7493 0.6748 0.7450 Depolar (U) -- 0.8567 0.8058 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 2 1 0.00 0.00 -0.01 0.04 0.00 0.11 -0.04 0.00 -0.12 3 6 0.01 -0.03 0.05 -0.01 0.02 -0.04 0.01 -0.02 0.04 4 1 -0.10 0.34 -0.17 0.07 -0.26 0.13 -0.07 0.25 -0.12 5 1 -0.07 -0.03 -0.42 0.06 0.02 0.31 -0.06 -0.02 -0.31 6 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.03 0.05 7 1 0.08 0.28 0.14 0.08 0.29 0.15 -0.10 -0.34 -0.17 8 1 0.06 -0.02 0.35 0.07 -0.03 0.35 -0.08 0.03 -0.44 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 10 1 -0.01 0.00 -0.03 -0.04 0.00 -0.12 -0.04 0.00 -0.11 11 6 -0.01 0.01 -0.03 0.02 -0.03 0.05 0.01 -0.02 0.05 12 1 0.05 -0.18 0.09 -0.10 0.37 -0.19 -0.09 0.31 -0.16 13 1 0.04 0.02 0.23 -0.09 -0.03 -0.45 -0.07 -0.03 -0.40 14 6 0.01 0.03 0.05 0.01 0.02 0.03 0.01 0.02 0.03 15 1 -0.10 -0.33 -0.17 -0.06 -0.22 -0.11 -0.06 -0.21 -0.11 16 1 -0.07 0.03 -0.41 -0.05 0.02 -0.27 -0.05 0.02 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 396.66957 512.16332 794.07545 X 0.99994 -0.00008 0.01083 Y 0.00008 1.00000 0.00000 Z -0.01083 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21835 0.16911 0.10908 Rotational constants (GHZ): 4.54973 3.52376 2.27276 1 imaginary frequencies ignored. Zero-point vibrational energy 396093.0 (Joules/Mol) 94.66849 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 284.60 389.80 520.21 569.30 708.09 (Kelvin) 715.14 721.65 1187.66 1190.37 1195.11 1227.21 1353.80 1549.26 1549.63 1570.25 1597.15 1612.14 1638.99 1651.43 1685.50 1693.67 1971.49 2014.40 2028.22 2045.17 2276.14 2308.26 2412.75 2417.37 2419.63 2523.54 4760.93 4762.14 4776.97 4781.45 4785.61 4791.72 4891.89 4896.91 4899.05 4903.36 Zero-point correction= 0.150864 (Hartree/Particle) Thermal correction to Energy= 0.156634 Thermal correction to Enthalpy= 0.157579 Thermal correction to Gibbs Free Energy= 0.121937 Sum of electronic and zero-point Energies= -231.460842 Sum of electronic and thermal Energies= -231.455072 Sum of electronic and thermal Enthalpies= -231.454128 Sum of electronic and thermal Free Energies= -231.489769 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.290 22.201 75.013 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.581 Vibrational 96.512 16.240 9.303 Vibration 1 0.637 1.843 2.153 Vibration 2 0.675 1.727 1.590 Vibration 3 0.736 1.551 1.115 Vibration 4 0.762 1.479 0.979 Vibration 5 0.848 1.267 0.678 Vibration 6 0.853 1.257 0.666 Vibration 7 0.857 1.247 0.654 Q Log10(Q) Ln(Q) Total Bot 0.818282D-56 -56.087097 -129.145313 Total V=0 0.201979D+14 13.305306 30.636599 Vib (Bot) 0.194720D-68 -68.710590 -158.211981 Vib (Bot) 1 0.100886D+01 0.003832 0.008824 Vib (Bot) 2 0.713003D+00 -0.146908 -0.338269 Vib (Bot) 3 0.506410D+00 -0.295498 -0.680409 Vib (Bot) 4 0.451872D+00 -0.344984 -0.794356 Vib (Bot) 5 0.336268D+00 -0.473315 -1.089848 Vib (Bot) 6 0.331522D+00 -0.479488 -1.104062 Vib (Bot) 7 0.327221D+00 -0.485158 -1.117118 Vib (V=0) 0.480632D+01 0.681813 1.569931 Vib (V=0) 1 0.162597D+01 0.211112 0.486104 Vib (V=0) 2 0.137085D+01 0.136989 0.315428 Vib (V=0) 3 0.121165D+01 0.083378 0.191986 Vib (V=0) 4 0.117394D+01 0.069644 0.160361 Vib (V=0) 5 0.110256D+01 0.042401 0.097633 Vib (V=0) 6 0.109992D+01 0.041362 0.095239 Vib (V=0) 7 0.109756D+01 0.040427 0.093086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.143779D+06 5.157696 11.876034 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012026 -0.000011932 -0.000004081 2 1 -0.000010860 0.000022459 0.000012714 3 6 -0.003161554 -0.010782431 -0.011011196 4 1 -0.000015372 0.000003176 -0.000005485 5 1 -0.000012763 -0.000026454 -0.000024715 6 6 -0.002551462 -0.008921130 -0.009251040 7 1 -0.000005035 -0.000044656 -0.000012637 8 1 0.000032887 0.000021686 -0.000005717 9 6 -0.000069748 0.000111539 0.000062049 10 1 -0.000011011 -0.000001407 -0.000014364 11 6 0.002614705 0.008863179 0.009294564 12 1 -0.000003045 0.000019557 0.000011133 13 1 -0.000024146 -0.000007804 -0.000047648 14 6 0.003233567 0.010674214 0.011003471 15 1 -0.000006380 -0.000039639 0.000003779 16 1 -0.000021809 0.000119642 -0.000010827 ------------------------------------------------------------------- Cartesian Forces: Max 0.011011196 RMS 0.004174530 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011297160 RMS 0.001986147 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00962 0.01166 0.01334 0.01625 0.01923 Eigenvalues --- 0.02695 0.02741 0.02966 0.03115 0.03658 Eigenvalues --- 0.03752 0.03921 0.04653 0.05806 0.08093 Eigenvalues --- 0.09404 0.10684 0.10920 0.11084 0.12438 Eigenvalues --- 0.12756 0.13516 0.14931 0.15713 0.17720 Eigenvalues --- 0.20991 0.34203 0.35524 0.36377 0.38761 Eigenvalues --- 0.38838 0.39007 0.39884 0.39941 0.40039 Eigenvalues --- 0.40092 0.43173 0.48263 0.52521 0.57783 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 51.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057449 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03343 0.00000 0.00000 -0.00002 -0.00002 2.03341 R2 2.60988 0.00000 0.00000 -0.00012 -0.00012 2.60976 R3 2.60291 -0.00009 0.00000 0.00000 0.00000 2.60290 R4 2.02911 -0.00002 0.00000 -0.00004 -0.00004 2.02907 R5 2.02700 0.00033 0.00000 -0.00003 -0.00003 2.02696 R6 4.28315 -0.01130 0.00000 0.00000 0.00000 4.28315 R7 4.84485 -0.00313 0.00000 -0.00146 -0.00146 4.84339 R8 6.06302 -0.00062 0.00000 -0.00274 -0.00274 6.06028 R9 2.02897 0.00000 0.00000 -0.00001 -0.00001 2.02896 R10 2.02663 0.00011 0.00000 0.00004 0.00004 2.02668 R11 4.30199 -0.00989 0.00000 0.00000 0.00000 4.30199 R12 4.84375 -0.00248 0.00000 0.00052 0.00052 4.84427 R13 6.04613 -0.00043 0.00000 0.00192 0.00192 6.04805 R14 2.03339 0.00001 0.00000 0.00002 0.00002 2.03341 R15 2.60291 -0.00005 0.00000 -0.00001 -0.00001 2.60290 R16 2.60970 0.00011 0.00000 0.00006 0.00006 2.60976 R17 2.02894 0.00001 0.00000 0.00003 0.00003 2.02896 R18 2.02673 -0.00014 0.00000 -0.00006 -0.00006 2.02667 R19 2.02913 -0.00001 0.00000 -0.00006 -0.00006 2.02907 R20 2.02721 -0.00012 0.00000 -0.00024 -0.00024 2.02697 A1 2.05945 0.00003 0.00000 0.00028 0.00028 2.05973 A2 2.06096 -0.00002 0.00000 0.00003 0.00003 2.06099 A3 2.13762 0.00003 0.00000 -0.00026 -0.00026 2.13736 A4 2.09868 -0.00004 0.00000 0.00008 0.00008 2.09876 A5 2.09340 -0.00016 0.00000 0.00000 0.00000 2.09340 A6 2.01273 0.00011 0.00000 0.00002 0.00002 2.01275 A7 1.08124 -0.00417 0.00000 0.00065 0.00065 1.08189 A8 0.78470 -0.00392 0.00000 0.00041 0.00041 0.78511 A9 2.10103 0.00000 0.00000 0.00003 0.00003 2.10106 A10 2.09625 -0.00010 0.00000 -0.00017 -0.00017 2.09608 A11 2.01384 0.00012 0.00000 0.00027 0.00027 2.01411 A12 1.09103 -0.00377 0.00000 -0.00023 -0.00023 1.09080 A13 0.79203 -0.00355 0.00000 -0.00001 -0.00001 0.79202 A14 2.06097 0.00000 0.00000 0.00003 0.00003 2.06099 A15 2.05953 -0.00004 0.00000 0.00020 0.00020 2.05973 A16 2.13744 0.00007 0.00000 -0.00008 -0.00008 2.13736 A17 1.54234 -0.00054 0.00000 -0.00083 -0.00083 1.54151 A18 1.48030 -0.00018 0.00000 -0.00019 -0.00019 1.48010 A19 2.10115 0.00003 0.00000 -0.00009 -0.00009 2.10106 A20 2.09592 -0.00028 0.00000 0.00017 0.00017 2.09608 A21 2.01419 0.00000 0.00000 -0.00007 -0.00007 2.01411 A22 1.54400 -0.00045 0.00000 -0.00013 -0.00013 1.54388 A23 1.48332 -0.00035 0.00000 0.00055 0.00055 1.48387 A24 2.09831 -0.00004 0.00000 0.00045 0.00045 2.09876 A25 2.09379 -0.00045 0.00000 -0.00039 -0.00039 2.09340 A26 2.01256 0.00012 0.00000 0.00019 0.00019 2.01275 D1 -0.23356 -0.00006 0.00000 0.00031 0.00031 -0.23325 D2 -2.94095 0.00015 0.00000 0.00004 0.00004 -2.94091 D3 -3.13128 -0.00022 0.00000 0.00006 0.00006 -3.13122 D4 0.44451 -0.00001 0.00000 -0.00021 -0.00021 0.44431 D5 0.22573 -0.00002 0.00000 -0.00081 -0.00081 0.22492 D6 2.95038 0.00006 0.00000 -0.00039 -0.00038 2.95000 D7 3.12325 0.00015 0.00000 -0.00053 -0.00053 3.12272 D8 -0.43528 0.00023 0.00000 -0.00010 -0.00010 -0.43539 D9 -1.78488 -0.00038 0.00000 -0.00006 -0.00006 -1.78494 D10 -1.84285 -0.00038 0.00000 0.00002 0.00002 -1.84283 D11 1.77046 -0.00015 0.00000 -0.00033 -0.00033 1.77013 D12 1.71250 -0.00015 0.00000 -0.00025 -0.00025 1.71225 D13 2.01541 0.00017 0.00000 -0.00056 -0.00056 2.01485 D14 -2.16429 0.00021 0.00000 -0.00014 -0.00014 -2.16443 D15 1.77678 -0.00001 0.00000 0.00003 0.00003 1.77681 D16 1.83528 0.00011 0.00000 -0.00040 -0.00040 1.83487 D17 -1.76186 0.00004 0.00000 0.00039 0.00039 -1.76147 D18 -1.70336 0.00016 0.00000 -0.00004 -0.00004 -1.70340 D19 -2.01238 0.00011 0.00000 -0.00092 -0.00092 -2.01330 D20 2.16400 0.00000 0.00000 -0.00095 -0.00095 2.16305 D21 -1.22340 0.00052 0.00000 0.00003 0.00003 -1.22337 D22 0.22559 -0.00001 0.00000 -0.00068 -0.00068 0.22491 D23 2.95070 -0.00072 0.00000 -0.00070 -0.00070 2.95000 D24 1.67367 0.00065 0.00000 0.00076 0.00076 1.67443 D25 3.12266 0.00012 0.00000 0.00005 0.00005 3.12271 D26 -0.43542 -0.00060 0.00000 0.00003 0.00003 -0.43539 D27 1.22077 -0.00082 0.00000 0.00027 0.00027 1.22104 D28 -0.23300 -0.00015 0.00000 -0.00025 -0.00025 -0.23325 D29 -2.93999 0.00079 0.00000 -0.00093 -0.00093 -2.94091 D30 -1.67649 -0.00095 0.00000 -0.00044 -0.00044 -1.67693 D31 -3.13026 -0.00027 0.00000 -0.00096 -0.00096 -3.13122 D32 0.44594 0.00066 0.00000 -0.00163 -0.00163 0.44431 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001706 0.001800 YES RMS Displacement 0.000575 0.001200 YES Predicted change in Energy=-3.469873D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3811 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3774 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0738 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0726 -DE/DX = 0.0003 ! ! R6 R(3,14) 2.2665 -DE/DX = -0.0113 ! ! R7 R(5,14) 2.5638 -DE/DX = -0.0031 ! ! R8 R(5,16) 3.2084 -DE/DX = -0.0006 ! ! R9 R(6,7) 1.0737 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0724 -DE/DX = 0.0001 ! ! R11 R(6,11) 2.2765 -DE/DX = -0.0099 ! ! R12 R(8,11) 2.5632 -DE/DX = -0.0025 ! ! R13 R(8,13) 3.1995 -DE/DX = -0.0004 ! ! R14 R(9,10) 1.076 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3774 -DE/DX = -0.0001 ! ! R16 R(9,14) 1.381 -DE/DX = 0.0001 ! ! R17 R(11,12) 1.0737 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0725 -DE/DX = -0.0001 ! ! R19 R(14,15) 1.0738 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0728 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 117.9977 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.0843 -DE/DX = 0.0 ! ! A3 A(3,1,6) 122.4768 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.2455 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.9429 -DE/DX = -0.0002 ! ! A6 A(4,3,5) 115.3208 -DE/DX = 0.0001 ! ! A7 A(3,5,14) 61.9503 -DE/DX = -0.0042 ! ! A8 A(3,5,16) 44.9601 -DE/DX = -0.0039 ! ! A9 A(1,6,7) 120.3804 -DE/DX = 0.0 ! ! A10 A(1,6,8) 120.1063 -DE/DX = -0.0001 ! ! A11 A(7,6,8) 115.3845 -DE/DX = 0.0001 ! ! A12 A(6,8,11) 62.5113 -DE/DX = -0.0038 ! ! A13 A(6,8,13) 45.38 -DE/DX = -0.0035 ! ! A14 A(10,9,11) 118.0847 -DE/DX = 0.0 ! ! A15 A(10,9,14) 118.0023 -DE/DX = 0.0 ! ! A16 A(11,9,14) 122.4662 -DE/DX = 0.0001 ! ! A17 A(8,11,9) 88.3694 -DE/DX = -0.0005 ! ! A18 A(8,11,12) 84.8149 -DE/DX = -0.0002 ! ! A19 A(9,11,12) 120.3873 -DE/DX = 0.0 ! ! A20 A(9,11,13) 120.0872 -DE/DX = -0.0003 ! ! A21 A(12,11,13) 115.4044 -DE/DX = 0.0 ! ! A22 A(5,14,9) 88.4649 -DE/DX = -0.0005 ! ! A23 A(5,14,15) 84.9879 -DE/DX = -0.0004 ! ! A24 A(9,14,15) 120.2244 -DE/DX = 0.0 ! ! A25 A(9,14,16) 119.9655 -DE/DX = -0.0004 ! ! A26 A(15,14,16) 115.3114 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) -13.3823 -DE/DX = -0.0001 ! ! D2 D(2,1,3,5) -168.5042 -DE/DX = 0.0001 ! ! D3 D(6,1,3,4) -179.4093 -DE/DX = -0.0002 ! ! D4 D(6,1,3,5) 25.4688 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 12.9334 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 169.0445 -DE/DX = 0.0001 ! ! D7 D(3,1,6,7) 178.949 -DE/DX = 0.0002 ! ! D8 D(3,1,6,8) -24.9399 -DE/DX = 0.0002 ! ! D9 D(1,3,5,14) -102.2663 -DE/DX = -0.0004 ! ! D10 D(1,3,5,16) -105.5873 -DE/DX = -0.0004 ! ! D11 D(4,3,5,14) 101.44 -DE/DX = -0.0001 ! ! D12 D(4,3,5,16) 98.119 -DE/DX = -0.0001 ! ! D13 D(3,5,14,9) 115.4746 -DE/DX = 0.0002 ! ! D14 D(3,5,14,15) -124.0045 -DE/DX = 0.0002 ! ! D15 D(1,6,8,11) 101.802 -DE/DX = 0.0 ! ! D16 D(1,6,8,13) 105.1535 -DE/DX = 0.0001 ! ! D17 D(7,6,8,11) -100.947 -DE/DX = 0.0 ! ! D18 D(7,6,8,13) -97.5954 -DE/DX = 0.0002 ! ! D19 D(6,8,11,9) -115.301 -DE/DX = 0.0001 ! ! D20 D(6,8,11,12) 123.988 -DE/DX = 0.0 ! ! D21 D(10,9,11,8) -70.0956 -DE/DX = 0.0005 ! ! D22 D(10,9,11,12) 12.9256 -DE/DX = 0.0 ! ! D23 D(10,9,11,13) 169.0624 -DE/DX = -0.0007 ! ! D24 D(14,9,11,8) 95.8941 -DE/DX = 0.0006 ! ! D25 D(14,9,11,12) 178.9153 -DE/DX = 0.0001 ! ! D26 D(14,9,11,13) -24.9479 -DE/DX = -0.0006 ! ! D27 D(10,9,14,5) 69.945 -DE/DX = -0.0008 ! ! D28 D(10,9,14,15) -13.3499 -DE/DX = -0.0001 ! ! D29 D(10,9,14,16) -168.4488 -DE/DX = 0.0008 ! ! D30 D(11,9,14,5) -96.0557 -DE/DX = -0.0009 ! ! D31 D(11,9,14,15) -179.3505 -DE/DX = -0.0003 ! ! D32 D(11,9,14,16) 25.5506 -DE/DX = 0.0007 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RHF|3-21G|C6H10|XJ1213|01-Mar-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,0.0100766256,0.3863985912,1.2217743097|H,-0.0 38870594,-0.2880616673,2.0587820593|C,1.1947759973,0.4583892405,0.5155 750186|H,2.0918529976,0.027576301,0.918826614|H,1.344307736,1.24272753 31,-0.2006731296|C,-1.1694757512,0.9124158017,0.7430377773|H,-2.074933 3858,0.8226279999,1.3130223741|H,-1.151139131,1.7156452436,0.032663405 |C,-0.4342474924,-0.5680138568,-1.5602227835|H,-0.3830373462,0.1055395 723,-2.397797946|C,-1.6174207897,-0.6418411339,-0.8588796699|H,-2.5140 614464,-0.207613411,-1.2591820993|H,-1.7660715206,-1.4196675756,-0.135 5902791|C,0.7482981133,-1.0920073101,-1.0763264035|H,1.6524208132,-1.0 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THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 01 14:09:57 2016.