Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4688. 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 17-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\ts_opt_631g.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt=(calcfc,ts,noeigen) b3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-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; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- ts_opt_631g ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.98997 -1.52221 0.27438 C 0.04174 1.10138 0.27446 C 1.70853 -0.4672 -1.51744 H 2.82825 -0.47417 -1.53083 H 1.35804 -1.00665 -2.43403 C 1.2679 0.74936 -1.51791 H 2.12366 1.47147 -1.53258 H 0.65259 0.93868 -2.43418 H -0.33935 2.15564 0.2745 H 1.37105 -2.57646 0.27438 C 1.08143 0.80373 1.24265 H 1.50297 1.55138 1.96189 C 1.59862 -0.62871 1.24298 H 2.40104 -0.93411 1.96189 H -0.08003 -1.52221 0.27438 H -0.78095 0.41721 0.27501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.121 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.4515 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,6) 2.2 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.121 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.4515 calculate D2E/DX2 analytically ! ! R8 R(2,16) 1.07 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.1198 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.1198 calculate D2E/DX2 analytically ! ! R11 R(3,6) 1.2939 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.1198 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.523 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.1198 calculate D2E/DX2 analytically ! ! A1 A(3,1,10) 109.8745 calculate D2E/DX2 analytically ! ! A2 A(3,1,13) 96.3926 calculate D2E/DX2 analytically ! ! A3 A(3,1,15) 109.0637 calculate D2E/DX2 analytically ! ! A4 A(10,1,13) 115.8713 calculate D2E/DX2 analytically ! ! A5 A(10,1,15) 109.8732 calculate D2E/DX2 analytically ! ! A6 A(13,1,15) 114.7912 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 109.8752 calculate D2E/DX2 analytically ! ! A8 A(6,2,11) 96.396 calculate D2E/DX2 analytically ! ! A9 A(6,2,16) 109.0642 calculate D2E/DX2 analytically ! ! A10 A(9,2,11) 115.8695 calculate D2E/DX2 analytically ! ! A11 A(9,2,16) 109.8742 calculate D2E/DX2 analytically ! ! A12 A(11,2,16) 114.7879 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 109.4716 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 109.4757 calculate D2E/DX2 analytically ! ! A15 A(1,3,6) 109.8738 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 107.4686 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 110.2652 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 110.2461 calculate D2E/DX2 analytically ! ! A19 A(2,6,3) 109.8741 calculate D2E/DX2 analytically ! ! A20 A(2,6,7) 109.4759 calculate D2E/DX2 analytically ! ! A21 A(2,6,8) 109.4711 calculate D2E/DX2 analytically ! ! A22 A(3,6,7) 110.2468 calculate D2E/DX2 analytically ! ! A23 A(3,6,8) 110.266 calculate D2E/DX2 analytically ! ! A24 A(7,6,8) 107.4672 calculate D2E/DX2 analytically ! ! A25 A(2,11,12) 124.1344 calculate D2E/DX2 analytically ! ! A26 A(2,11,13) 115.8656 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 120.0 calculate D2E/DX2 analytically ! ! A28 A(1,13,11) 115.8762 calculate D2E/DX2 analytically ! ! A29 A(1,13,14) 124.1238 calculate D2E/DX2 analytically ! ! A30 A(11,13,14) 120.0 calculate D2E/DX2 analytically ! ! D1 D(10,1,3,4) -58.817 calculate D2E/DX2 analytically ! ! D2 D(10,1,3,5) 58.7478 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,6) 179.9548 calculate D2E/DX2 analytically ! ! D4 D(13,1,3,4) 61.6732 calculate D2E/DX2 analytically ! ! D5 D(13,1,3,5) 179.2379 calculate D2E/DX2 analytically ! ! D6 D(13,1,3,6) -59.555 calculate D2E/DX2 analytically ! ! D7 D(15,1,3,4) -179.3055 calculate D2E/DX2 analytically ! ! D8 D(15,1,3,5) -61.7407 calculate D2E/DX2 analytically ! ! D9 D(15,1,3,6) 59.4664 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,11) 64.2186 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,14) -115.7309 calculate D2E/DX2 analytically ! ! D12 D(10,1,13,11) 179.9737 calculate D2E/DX2 analytically ! ! D13 D(10,1,13,14) 0.0243 calculate D2E/DX2 analytically ! ! D14 D(15,1,13,11) -50.2235 calculate D2E/DX2 analytically ! ! D15 D(15,1,13,14) 129.827 calculate D2E/DX2 analytically ! ! D16 D(9,2,6,3) 179.9544 calculate D2E/DX2 analytically ! ! D17 D(9,2,6,7) 58.7461 calculate D2E/DX2 analytically ! ! D18 D(9,2,6,8) -58.8166 calculate D2E/DX2 analytically ! ! D19 D(11,2,6,3) 59.4643 calculate D2E/DX2 analytically ! ! D20 D(11,2,6,7) -61.744 calculate D2E/DX2 analytically ! ! D21 D(11,2,6,8) -179.3067 calculate D2E/DX2 analytically ! ! D22 D(16,2,6,3) -59.5551 calculate D2E/DX2 analytically ! ! D23 D(16,2,6,7) 179.2366 calculate D2E/DX2 analytically ! ! D24 D(16,2,6,8) 61.6739 calculate D2E/DX2 analytically ! ! D25 D(6,2,11,12) 115.7832 calculate D2E/DX2 analytically ! ! D26 D(6,2,11,13) -64.2706 calculate D2E/DX2 analytically ! ! D27 D(9,2,11,12) 0.0259 calculate D2E/DX2 analytically ! ! D28 D(9,2,11,13) 179.972 calculate D2E/DX2 analytically ! ! D29 D(16,2,11,12) -129.7733 calculate D2E/DX2 analytically ! ! D30 D(16,2,11,13) 50.1729 calculate D2E/DX2 analytically ! ! D31 D(1,3,6,2) 0.0608 calculate D2E/DX2 analytically ! ! D32 D(1,3,6,7) 120.8053 calculate D2E/DX2 analytically ! ! D33 D(1,3,6,8) -120.6898 calculate D2E/DX2 analytically ! ! D34 D(4,3,6,2) -120.6899 calculate D2E/DX2 analytically ! ! D35 D(4,3,6,7) 0.0545 calculate D2E/DX2 analytically ! ! D36 D(4,3,6,8) 118.5594 calculate D2E/DX2 analytically ! ! D37 D(5,3,6,2) 120.8043 calculate D2E/DX2 analytically ! ! D38 D(5,3,6,7) -118.4513 calculate D2E/DX2 analytically ! ! D39 D(5,3,6,8) 0.0536 calculate D2E/DX2 analytically ! ! D40 D(2,11,13,1) 0.05 calculate D2E/DX2 analytically ! ! D41 D(2,11,13,14) -179.9983 calculate D2E/DX2 analytically ! ! D42 D(12,11,13,1) 179.9985 calculate D2E/DX2 analytically ! ! D43 D(12,11,13,14) -0.0498 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.989971 -1.522208 0.274379 2 6 0 0.041737 1.101380 0.274465 3 6 0 1.708533 -0.467199 -1.517443 4 1 0 2.828253 -0.474169 -1.530829 5 1 0 1.358036 -1.006652 -2.434030 6 6 0 1.267897 0.749357 -1.517911 7 1 0 2.123655 1.471470 -1.532579 8 1 0 0.652593 0.938683 -2.434183 9 1 0 -0.339351 2.155635 0.274497 10 1 0 1.371047 -2.576459 0.274381 11 6 0 1.081428 0.803731 1.242648 12 1 0 1.502975 1.551383 1.961887 13 6 0 1.598619 -0.628711 1.242975 14 1 0 2.401044 -0.934115 1.961892 15 1 0 -0.080029 -1.522208 0.274379 16 1 0 -0.780949 0.417210 0.275012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.789688 0.000000 3 C 2.200000 2.906817 0.000000 4 H 2.781446 3.675066 1.119822 0.000000 5 H 2.781501 3.675920 1.119817 1.805782 0.000000 6 C 2.906811 2.200000 1.293897 1.982900 1.982667 7 H 3.675928 2.781503 1.982673 2.069293 2.745884 8 H 3.675067 2.781436 1.982908 2.746943 2.069294 9 H 3.910707 1.121018 3.779436 4.495418 4.496365 10 H 1.121010 3.910699 2.788101 3.130791 3.130488 11 C 2.521091 1.451528 3.102680 3.518039 4.107549 12 H 3.543701 2.277085 4.027737 4.249504 5.088088 13 C 1.451540 2.520935 2.767323 3.038070 3.704198 14 H 2.276989 3.543583 3.578177 3.548684 4.518546 15 H 1.070000 2.626412 2.742740 3.579841 3.109551 16 H 2.626309 1.070000 3.192584 4.133032 3.733838 6 7 8 9 10 6 C 0.000000 7 H 1.119814 0.000000 8 H 1.119820 1.805762 0.000000 9 H 2.788116 3.130496 3.130794 0.000000 10 H 3.779418 4.496360 4.495411 5.031717 0.000000 11 C 2.767384 3.038749 3.704213 2.187139 3.528045 12 H 3.578757 3.550059 4.519290 2.570325 4.461408 13 C 3.103375 3.519960 4.107698 3.527926 2.187164 14 H 4.028291 4.251483 5.088214 4.461348 2.570190 15 H 3.192055 4.133210 3.732161 3.686974 1.793618 16 H 2.742748 3.579885 3.109134 1.793636 3.686888 11 12 13 14 15 11 C 0.000000 12 H 1.119817 0.000000 13 C 1.522950 2.297562 0.000000 14 H 2.297565 2.642769 1.119820 0.000000 15 H 2.774260 3.847147 2.134098 3.057658 0.000000 16 H 2.134049 3.057483 2.773670 3.846650 2.062191 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422406 -1.394739 0.581610 2 6 0 0.421875 1.394949 0.581401 3 6 0 -1.495262 -0.647268 -0.195462 4 1 0 -1.653534 -1.034532 -1.234200 5 1 0 -2.332136 -1.035605 0.439224 6 6 0 -1.495888 0.646628 -0.194613 7 1 0 -1.655543 1.034759 -1.232808 8 1 0 -2.332439 1.033688 0.441284 9 1 0 0.421667 2.515968 0.581366 10 1 0 0.422649 -2.515749 0.581650 11 6 0 1.259860 0.761738 -0.420477 12 1 0 1.882238 1.321672 -1.164189 13 6 0 1.260589 -0.761211 -0.419919 14 1 0 1.882859 -1.321096 -1.163764 15 1 0 0.561295 -1.030937 1.578233 16 1 0 0.561463 1.031253 1.577965 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2631721 3.4665247 2.3612975 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5597927642 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.93D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.457916525 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0120 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 1.46D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-02 3.96D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D-04 1.95D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.93D-07 8.65D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.78D-10 2.01D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.16D-13 6.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 248 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.20030 -10.20028 -10.19591 -10.19567 -10.17887 Alpha occ. eigenvalues -- -10.17770 -0.79397 -0.75984 -0.70010 -0.60729 Alpha occ. eigenvalues -- -0.54213 -0.51562 -0.46746 -0.45915 -0.41780 Alpha occ. eigenvalues -- -0.40508 -0.38386 -0.36498 -0.34906 -0.32274 Alpha occ. eigenvalues -- -0.30128 -0.23317 -0.21046 Alpha virt. eigenvalues -- -0.02122 0.00175 0.09687 0.10120 0.11137 Alpha virt. eigenvalues -- 0.11372 0.12274 0.15461 0.17100 0.19261 Alpha virt. eigenvalues -- 0.20254 0.24540 0.26029 0.26387 0.32033 Alpha virt. eigenvalues -- 0.34340 0.36096 0.44856 0.48755 0.53310 Alpha virt. eigenvalues -- 0.55370 0.56999 0.60379 0.60619 0.61952 Alpha virt. eigenvalues -- 0.66695 0.68536 0.71612 0.72527 0.74247 Alpha virt. eigenvalues -- 0.78904 0.79589 0.81742 0.83414 0.84629 Alpha virt. eigenvalues -- 0.86116 0.87287 0.87899 0.90983 0.93635 Alpha virt. eigenvalues -- 0.95240 0.95820 0.98214 0.99914 1.06488 Alpha virt. eigenvalues -- 1.11176 1.12995 1.22219 1.25805 1.40824 Alpha virt. eigenvalues -- 1.41999 1.48929 1.49602 1.53970 1.55592 Alpha virt. eigenvalues -- 1.69611 1.74429 1.79818 1.83736 1.89015 Alpha virt. eigenvalues -- 1.93529 1.98292 2.04067 2.07332 2.10363 Alpha virt. eigenvalues -- 2.12323 2.15997 2.21138 2.22110 2.23309 Alpha virt. eigenvalues -- 2.25735 2.34118 2.40587 2.47128 2.49038 Alpha virt. eigenvalues -- 2.51377 2.57876 2.58542 2.75518 2.80596 Alpha virt. eigenvalues -- 2.82435 4.08855 4.25637 4.27475 4.29180 Alpha virt. eigenvalues -- 4.41998 4.51020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.066775 -0.026980 0.165417 -0.008195 -0.005454 -0.017905 2 C -0.026980 5.066822 -0.017931 0.001612 0.001742 0.165340 3 C 0.165417 -0.017931 5.063786 0.388503 0.378974 0.468796 4 H -0.008195 0.001612 0.388503 0.611356 -0.050021 -0.058602 5 H -0.005454 0.001742 0.378974 -0.050021 0.612867 -0.056288 6 C -0.017905 0.165340 0.468796 -0.058602 -0.056288 5.063813 7 H 0.001619 -0.008181 -0.058624 -0.025254 0.010852 0.388500 8 H 0.001734 -0.005459 -0.056283 0.010847 -0.024473 0.379004 9 H 0.000477 0.356599 0.000978 -0.000040 -0.000034 -0.006202 10 H 0.356602 0.000476 -0.006200 0.000022 0.000075 0.000978 11 C -0.045627 0.490539 -0.023966 0.000687 0.000503 -0.020892 12 H 0.004165 -0.049230 0.000054 0.000025 0.000004 0.001374 13 C 0.490568 -0.045607 -0.020923 -0.003785 0.000372 -0.023976 14 H -0.049238 0.004167 0.001370 0.000134 -0.000027 0.000053 15 H 0.370412 0.004005 -0.009895 0.000506 -0.000570 -0.003608 16 H 0.003995 0.370455 -0.003605 -0.000023 0.000243 -0.009888 7 8 9 10 11 12 1 C 0.001619 0.001734 0.000477 0.356602 -0.045627 0.004165 2 C -0.008181 -0.005459 0.356599 0.000476 0.490539 -0.049230 3 C -0.058624 -0.056283 0.000978 -0.006200 -0.023966 0.000054 4 H -0.025254 0.010847 -0.000040 0.000022 0.000687 0.000025 5 H 0.010852 -0.024473 -0.000034 0.000075 0.000503 0.000004 6 C 0.388500 0.379004 -0.006202 0.000978 -0.020892 0.001374 7 H 0.611386 -0.050032 0.000022 -0.000040 -0.003804 0.000133 8 H -0.050032 0.612893 0.000074 -0.000034 0.000375 -0.000027 9 H 0.000022 0.000074 0.589251 -0.000013 -0.030199 -0.005162 10 H -0.000040 -0.000034 -0.000013 0.589255 0.004793 -0.000085 11 C -0.003804 0.000375 -0.030199 0.004793 4.923431 0.363576 12 H 0.000133 -0.000027 -0.005162 -0.000085 0.363576 0.590859 13 C 0.000682 0.000503 0.004793 -0.030202 0.541232 -0.038760 14 H 0.000026 0.000004 -0.000086 -0.005168 -0.038766 -0.003553 15 H -0.000023 0.000244 -0.000035 -0.044972 -0.013752 -0.000009 16 H 0.000505 -0.000571 -0.044969 -0.000035 -0.034712 0.004597 13 14 15 16 1 C 0.490568 -0.049238 0.370412 0.003995 2 C -0.045607 0.004167 0.004005 0.370455 3 C -0.020923 0.001370 -0.009895 -0.003605 4 H -0.003785 0.000134 0.000506 -0.000023 5 H 0.000372 -0.000027 -0.000570 0.000243 6 C -0.023976 0.000053 -0.003608 -0.009888 7 H 0.000682 0.000026 -0.000023 0.000505 8 H 0.000503 0.000004 0.000244 -0.000571 9 H 0.004793 -0.000086 -0.000035 -0.044969 10 H -0.030202 -0.005168 -0.044972 -0.000035 11 C 0.541232 -0.038766 -0.013752 -0.034712 12 H -0.038760 -0.003553 -0.000009 0.004597 13 C 4.923429 0.363568 -0.034694 -0.013754 14 H 0.363568 0.590917 0.004599 -0.000008 15 H -0.034694 0.004599 0.560028 0.005521 16 H -0.013754 -0.000008 0.005521 0.559980 Mulliken charges: 1 1 C -0.308367 2 C -0.308368 3 C -0.270449 4 H 0.132228 5 H 0.131235 6 C -0.270498 7 H 0.132234 8 H 0.131199 9 H 0.134546 10 H 0.134549 11 C -0.113417 12 H 0.132038 13 C -0.113447 14 H 0.132009 15 H 0.162242 16 H 0.162267 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011576 2 C -0.011555 3 C -0.006986 6 C -0.007065 11 C 0.018621 13 C 0.018562 APT charges: 1 1 C -0.947382 2 C -0.947326 3 C -0.982095 4 H 0.452101 5 H 0.519377 6 C -0.982261 7 H 0.452241 8 H 0.519310 9 H 0.530152 10 H 0.530143 11 C -0.529099 12 H 0.545949 13 C -0.528758 14 H 0.545860 15 H 0.410873 16 H 0.410914 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006366 2 C -0.006260 3 C -0.010617 6 C -0.010709 11 C 0.016850 13 C 0.017102 Electronic spatial extent (au): = 614.6053 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1347 Y= 0.0000 Z= 0.0765 Tot= 0.1549 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.6267 YY= -37.7555 ZZ= -36.6433 XY= 0.0013 XZ= -0.3758 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2848 YY= -0.4137 ZZ= 0.6985 XY= 0.0013 XZ= -0.3758 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.8962 YYY= 0.0020 ZZZ= 1.5218 XYY= 3.9553 XXY= -0.0034 XXZ= -3.7166 XZZ= 1.0956 YZZ= 0.0009 YYZ= 0.1354 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -393.6765 YYYY= -313.2176 ZZZZ= -119.8997 XXXY= 0.0110 XXXZ= -10.7421 YYYX= 0.0005 YYYZ= -0.0038 ZZZX= 3.8278 ZZZY= 0.0001 XXYY= -120.6646 XXZZ= -80.7079 YYZZ= -73.6678 XXYZ= -0.0041 YYXZ= -1.9713 ZZXY= 0.0022 N-N= 2.225597927642D+02 E-N=-9.867735663449D+02 KE= 2.316856732261D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 135.561 -0.018 139.140 -8.290 -0.011 83.855 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 0.057139091 -0.002628713 0.014092084 2 6 0.042275521 0.038593546 0.014072890 3 6 0.056608330 -0.156976316 -0.020628272 4 1 -0.015764317 -0.020900689 0.017658061 5 1 0.000707836 -0.011391083 0.024396390 6 6 -0.057018237 0.156824835 -0.020733990 7 1 -0.025487665 0.006011677 0.017671341 8 1 -0.006720758 0.009190050 0.024391232 9 1 0.009986952 -0.015921227 -0.003452839 10 1 -0.002499984 0.018623061 -0.003438558 11 6 0.011445091 -0.076939623 0.006181819 12 1 -0.003597132 -0.011264243 -0.019847380 13 6 -0.040197666 0.066520718 0.006056922 14 1 -0.009989120 0.006362324 -0.019823653 15 1 -0.012501223 0.008179538 -0.018298994 16 1 -0.004386719 -0.014283853 -0.018297052 ------------------------------------------------------------------- Cartesian Forces: Max 0.156976316 RMS 0.041336138 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.171640177 RMS 0.023816745 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06326 -0.00625 0.00131 0.01164 0.01174 Eigenvalues --- 0.01363 0.01432 0.02465 0.02642 0.02781 Eigenvalues --- 0.03592 0.03814 0.03983 0.04225 0.04407 Eigenvalues --- 0.04571 0.04857 0.05190 0.05221 0.06725 Eigenvalues --- 0.07944 0.07993 0.09354 0.10067 0.10719 Eigenvalues --- 0.12704 0.15518 0.17706 0.23826 0.28102 Eigenvalues --- 0.28793 0.28954 0.29344 0.29431 0.29517 Eigenvalues --- 0.29704 0.29780 0.32329 0.32944 0.39640 Eigenvalues --- 0.39917 0.82129 Eigenvectors required to have negative eigenvalues: R1 R5 R15 R7 R3 1 -0.63906 -0.63906 -0.15239 0.12901 0.12899 D14 D30 D15 D29 D38 1 -0.11301 0.11299 -0.10763 0.10763 0.08805 RFO step: Lambda0=2.646088932D-02 Lambda=-1.01491103D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.333 Iteration 1 RMS(Cart)= 0.03951904 RMS(Int)= 0.00395116 Iteration 2 RMS(Cart)= 0.00533578 RMS(Int)= 0.00055262 Iteration 3 RMS(Cart)= 0.00000651 RMS(Int)= 0.00055260 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.03630 0.00000 0.23805 0.23818 4.39557 R2 2.11840 -0.01836 0.00000 -0.01751 -0.01751 2.10089 R3 2.74301 -0.01748 0.00000 -0.04565 -0.04617 2.69684 R4 2.02201 0.01250 0.00000 0.00689 0.00689 2.02890 R5 4.15740 -0.03627 0.00000 -0.04457 -0.04453 4.11286 R6 2.11842 -0.01837 0.00000 -0.01567 -0.01567 2.10274 R7 2.74299 -0.01748 0.00000 -0.03100 -0.03072 2.71227 R8 2.02201 0.01250 0.00000 0.00758 0.00758 2.02959 R9 2.11616 -0.01584 0.00000 -0.01592 -0.01592 2.10024 R10 2.11615 -0.01471 0.00000 -0.01678 -0.01678 2.09937 R11 2.44511 0.17164 0.00000 0.04363 0.04390 2.48901 R12 2.11614 -0.01583 0.00000 -0.01577 -0.01577 2.10038 R13 2.11615 -0.01471 0.00000 -0.01377 -0.01377 2.10238 R14 2.11615 -0.02162 0.00000 -0.01705 -0.01705 2.09909 R15 2.87796 -0.07353 0.00000 -0.05962 -0.05987 2.81808 R16 2.11615 -0.02162 0.00000 -0.01641 -0.01641 2.09974 A1 1.91767 -0.01340 0.00000 -0.00934 -0.00893 1.90874 A2 1.68237 0.01657 0.00000 -0.01224 -0.01250 1.66987 A3 1.90352 -0.01086 0.00000 -0.05330 -0.05339 1.85013 A4 2.02234 0.00485 0.00000 0.02370 0.02330 2.04564 A5 1.91765 0.00707 0.00000 0.02125 0.02002 1.93767 A6 2.00348 -0.00602 0.00000 0.01642 0.01540 2.01889 A7 1.91768 -0.01341 0.00000 -0.02146 -0.02135 1.89633 A8 1.68243 0.01661 0.00000 0.02525 0.02540 1.70783 A9 1.90353 -0.01088 0.00000 -0.03922 -0.03987 1.86366 A10 2.02231 0.00485 0.00000 0.00387 0.00356 2.02586 A11 1.91767 0.00707 0.00000 0.01225 0.01140 1.92907 A12 2.00343 -0.00603 0.00000 0.01298 0.01372 2.01714 A13 1.91064 -0.01045 0.00000 -0.02572 -0.02526 1.88538 A14 1.91071 -0.00657 0.00000 -0.01465 -0.01405 1.89666 A15 1.91766 -0.02129 0.00000 -0.05057 -0.05070 1.86696 A16 1.87568 -0.00121 0.00000 0.02641 0.02511 1.90079 A17 1.92449 0.01353 0.00000 0.02202 0.02026 1.94476 A18 1.92416 0.02622 0.00000 0.04367 0.04268 1.96683 A19 1.91767 -0.02133 0.00000 0.02132 0.02142 1.93908 A20 1.91071 -0.01045 0.00000 -0.03890 -0.03958 1.87113 A21 1.91063 -0.00655 0.00000 -0.04534 -0.04537 1.86526 A22 1.92417 0.01356 0.00000 0.02180 0.02239 1.94656 A23 1.92450 0.02620 0.00000 0.02414 0.02397 1.94847 A24 1.87566 -0.00121 0.00000 0.01570 0.01388 1.88953 A25 2.16655 -0.00876 0.00000 -0.01459 -0.01501 2.15154 A26 2.02224 0.01400 0.00000 0.01855 0.01919 2.04142 A27 2.09440 -0.00525 0.00000 -0.00394 -0.00438 2.09002 A28 2.02242 0.01400 0.00000 0.01712 0.01704 2.03946 A29 2.16637 -0.00876 0.00000 -0.01037 -0.01033 2.15604 A30 2.09440 -0.00524 0.00000 -0.00675 -0.00671 2.08769 D1 -1.02655 0.00414 0.00000 0.00607 0.00666 -1.01989 D2 1.02534 -0.00726 0.00000 0.01450 0.01446 1.03980 D3 3.14080 0.00753 0.00000 0.02720 0.02702 -3.11536 D4 1.07640 0.01300 0.00000 0.02341 0.02362 1.10002 D5 3.12829 0.00161 0.00000 0.03183 0.03141 -3.12348 D6 -1.03943 0.01639 0.00000 0.04454 0.04398 -0.99545 D7 -3.12947 0.01046 0.00000 0.01891 0.01941 -3.11006 D8 -1.07758 -0.00094 0.00000 0.02733 0.02720 -1.05038 D9 1.03788 0.01385 0.00000 0.04004 0.03977 1.07765 D10 1.12083 0.01005 0.00000 0.00163 0.00105 1.12187 D11 -2.01988 0.00560 0.00000 -0.00366 -0.00391 -2.02380 D12 3.14113 0.00596 0.00000 -0.00803 -0.00870 3.13244 D13 0.00042 0.00151 0.00000 -0.01332 -0.01366 -0.01323 D14 -0.87657 0.01530 0.00000 0.06432 0.06451 -0.81206 D15 2.26591 0.01085 0.00000 0.05904 0.05955 2.32546 D16 3.14080 -0.00751 0.00000 0.01760 0.01772 -3.12467 D17 1.02531 -0.00414 0.00000 0.00193 0.00227 1.02758 D18 -1.02654 0.00725 0.00000 0.03207 0.03136 -0.99518 D19 1.03785 -0.01639 0.00000 0.00838 0.00907 1.04692 D20 -1.07764 -0.01302 0.00000 -0.00729 -0.00638 -1.08402 D21 -3.12949 -0.00163 0.00000 0.02285 0.02271 -3.10678 D22 -1.03943 -0.01383 0.00000 -0.00497 -0.00426 -1.04369 D23 3.12827 -0.01047 0.00000 -0.02064 -0.01971 3.10856 D24 1.07641 0.00092 0.00000 0.00950 0.00939 1.08580 D25 2.02080 -0.00560 0.00000 -0.03459 -0.03422 1.98658 D26 -1.12173 -0.01002 0.00000 -0.01209 -0.01145 -1.13319 D27 0.00045 -0.00152 0.00000 -0.02588 -0.02573 -0.02528 D28 3.14110 -0.00594 0.00000 -0.00338 -0.00296 3.13814 D29 -2.26497 -0.01086 0.00000 -0.06130 -0.06121 -2.32618 D30 0.87568 -0.01528 0.00000 -0.03880 -0.03845 0.83724 D31 0.00106 -0.00001 0.00000 -0.03454 -0.03383 -0.03277 D32 2.10845 -0.01806 0.00000 -0.05522 -0.05474 2.05371 D33 -2.10644 0.00511 0.00000 -0.00736 -0.00666 -2.11309 D34 -2.10644 0.01804 0.00000 0.01594 0.01667 -2.08976 D35 0.00095 0.00000 0.00000 -0.00474 -0.00424 -0.00329 D36 2.06925 0.02317 0.00000 0.04312 0.04384 2.11310 D37 2.10843 -0.00512 0.00000 -0.05739 -0.05789 2.05054 D38 -2.06736 -0.02317 0.00000 -0.07807 -0.07881 -2.14617 D39 0.00094 0.00000 0.00000 -0.03021 -0.03072 -0.02978 D40 0.00087 -0.00001 0.00000 -0.04233 -0.04229 -0.04141 D41 -3.14156 0.00424 0.00000 -0.03728 -0.03753 3.10409 D42 3.14157 -0.00424 0.00000 -0.02083 -0.02037 3.12120 D43 -0.00087 0.00001 0.00000 -0.01578 -0.01562 -0.01649 Item Value Threshold Converged? Maximum Force 0.171640 0.000450 NO RMS Force 0.023817 0.000300 NO Maximum Displacement 0.145889 0.001800 NO RMS Displacement 0.042624 0.001200 NO Predicted change in Energy=-2.260345D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986452 -1.543481 0.343949 2 6 0 0.067447 1.086571 0.261835 3 6 0 1.722754 -0.463555 -1.580127 4 1 0 2.833773 -0.491841 -1.586572 5 1 0 1.343422 -1.016747 -2.465716 6 6 0 1.273257 0.773166 -1.522727 7 1 0 2.105907 1.508701 -1.490313 8 1 0 0.627449 1.015885 -2.395510 9 1 0 -0.304547 2.135272 0.260325 10 1 0 1.368084 -2.587656 0.349531 11 6 0 1.074618 0.775890 1.236046 12 1 0 1.492231 1.525643 1.941263 13 6 0 1.584166 -0.625440 1.258594 14 1 0 2.389773 -0.905387 1.970811 15 1 0 -0.086200 -1.525707 0.301306 16 1 0 -0.753126 0.395817 0.206847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.787200 0.000000 3 C 2.326037 2.921602 0.000000 4 H 2.871489 3.682466 1.111397 0.000000 5 H 2.880815 3.673091 1.110937 1.808194 0.000000 6 C 2.988911 2.176434 1.317127 2.009858 2.024337 7 H 3.732761 2.720944 2.011136 2.131014 2.812593 8 H 3.766148 2.716631 2.013278 2.792039 2.156185 9 H 3.899602 1.112725 3.775066 4.490190 4.481331 10 H 1.111744 3.898627 2.891569 3.207675 3.223970 11 C 2.486582 1.435271 3.144382 3.559346 4.121753 12 H 3.496676 2.245722 4.050955 4.279673 5.089927 13 C 1.427108 2.494985 2.846709 3.110360 3.752542 14 H 2.241239 3.504524 3.639957 3.608757 4.559608 15 H 1.073646 2.617090 2.817849 3.627562 3.155832 16 H 2.608794 1.074014 3.172031 4.107327 3.678783 6 7 8 9 10 6 C 0.000000 7 H 1.111471 0.000000 8 H 1.112533 1.802246 0.000000 9 H 2.743005 3.044276 3.029044 0.000000 10 H 3.848307 4.550774 4.590130 5.011158 0.000000 11 C 2.765917 3.005595 3.666846 2.168421 3.490769 12 H 3.551535 3.486058 4.451438 2.534879 4.412284 13 C 3.128660 3.518986 4.118463 3.490747 2.173333 14 H 4.033479 4.229394 5.085452 4.408030 2.549986 15 H 3.234199 4.150044 3.773831 3.667714 1.801388 16 H 2.690734 3.506128 3.010438 1.797161 3.663468 11 12 13 14 15 11 C 0.000000 12 H 1.110793 0.000000 13 C 1.491266 2.258683 0.000000 14 H 2.257477 2.591594 1.111136 0.000000 15 H 2.742003 3.806788 2.125324 3.049997 0.000000 16 H 2.131749 3.053904 2.758999 3.831776 2.036165 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.616939 -1.367933 0.563758 2 6 0 0.294572 1.400538 0.575492 3 6 0 -1.500745 -0.772735 -0.192285 4 1 0 -1.625798 -1.178430 -1.219406 5 1 0 -2.259482 -1.237249 0.473092 6 6 0 -1.555815 0.543219 -0.184729 7 1 0 -1.711438 0.950827 -1.206983 8 1 0 -2.376285 0.915764 0.467782 9 1 0 0.197418 2.509000 0.580747 10 1 0 0.716454 -2.475094 0.547428 11 6 0 1.184031 0.849895 -0.407187 12 1 0 1.735212 1.469928 -1.145848 13 6 0 1.332710 -0.633782 -0.428881 14 1 0 1.982215 -1.109404 -1.194746 15 1 0 0.690767 -0.989362 1.565731 16 1 0 0.420787 1.028803 1.575186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3012241 3.3907256 2.3257458 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3136330395 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.75D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\ts_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999047 -0.004943 -0.004619 -0.043121 Ang= -5.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.480481514 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0116 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 0.043778694 -0.006162484 0.012566443 2 6 0.032456274 0.032352532 0.012283556 3 6 0.042042185 -0.109347901 -0.023114634 4 1 -0.012328083 -0.017877903 0.016101480 5 1 -0.001312460 -0.009275146 0.020238836 6 6 -0.041510091 0.114035373 -0.013635000 7 1 -0.020083619 0.003879582 0.016153896 8 1 -0.006529425 0.005294100 0.020526600 9 1 0.007537367 -0.011963923 -0.003032798 10 1 -0.001521824 0.014064917 -0.002916836 11 6 0.008569267 -0.061717527 0.007595056 12 1 -0.001144781 -0.007658026 -0.016302244 13 6 -0.033857556 0.054083118 0.005937392 14 1 -0.005933392 0.004322562 -0.016487881 15 1 -0.008424258 0.006874457 -0.018384647 16 1 -0.001738299 -0.010903731 -0.017529221 ------------------------------------------------------------------- Cartesian Forces: Max 0.114035373 RMS 0.030935512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.124321000 RMS 0.017863788 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06248 -0.00536 0.00131 0.01164 0.01174 Eigenvalues --- 0.01373 0.01434 0.02464 0.02641 0.02780 Eigenvalues --- 0.03590 0.03810 0.03979 0.04207 0.04430 Eigenvalues --- 0.04568 0.04855 0.05180 0.05235 0.06705 Eigenvalues --- 0.07916 0.07991 0.09348 0.10078 0.10716 Eigenvalues --- 0.12680 0.15548 0.17697 0.23825 0.28102 Eigenvalues --- 0.28793 0.28954 0.29344 0.29431 0.29526 Eigenvalues --- 0.29701 0.29780 0.32327 0.33109 0.39640 Eigenvalues --- 0.39913 0.81851 Eigenvectors required to have negative eigenvalues: R5 R1 R15 R7 R3 1 -0.64739 -0.63041 -0.15971 0.12741 0.12467 D30 D14 D15 D29 D36 1 0.11415 -0.11343 -0.10818 0.10700 -0.09243 RFO step: Lambda0=1.788188358D-02 Lambda=-7.25478302D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.350 Iteration 1 RMS(Cart)= 0.04027438 RMS(Int)= 0.00373244 Iteration 2 RMS(Cart)= 0.00504064 RMS(Int)= 0.00060253 Iteration 3 RMS(Cart)= 0.00000562 RMS(Int)= 0.00060252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39557 -0.02839 0.00000 0.23538 0.23549 4.63106 R2 2.10089 -0.01374 0.00000 -0.01494 -0.01494 2.08595 R3 2.69684 -0.01129 0.00000 -0.03779 -0.03823 2.65861 R4 2.02890 0.00925 0.00000 0.00559 0.00559 2.03449 R5 4.11286 -0.03025 0.00000 -0.06598 -0.06602 4.04684 R6 2.10274 -0.01379 0.00000 -0.01315 -0.01315 2.08959 R7 2.71227 -0.01190 0.00000 -0.02460 -0.02431 2.68796 R8 2.02959 0.00924 0.00000 0.00628 0.00628 2.03588 R9 2.10024 -0.01196 0.00000 -0.01384 -0.01384 2.08639 R10 2.09937 -0.01107 0.00000 -0.01431 -0.01431 2.08505 R11 2.48901 0.12432 0.00000 0.03463 0.03478 2.52379 R12 2.10038 -0.01201 0.00000 -0.01362 -0.01362 2.08676 R13 2.10238 -0.01116 0.00000 -0.01186 -0.01186 2.09052 R14 2.09909 -0.01595 0.00000 -0.01383 -0.01383 2.08527 R15 2.81808 -0.05706 0.00000 -0.04742 -0.04756 2.77053 R16 2.09974 -0.01596 0.00000 -0.01306 -0.01306 2.08668 A1 1.90874 -0.01003 0.00000 -0.00610 -0.00568 1.90306 A2 1.66987 0.01263 0.00000 -0.01561 -0.01597 1.65390 A3 1.85013 -0.01131 0.00000 -0.06016 -0.06008 1.79005 A4 2.04564 0.00426 0.00000 0.02385 0.02338 2.06902 A5 1.93767 0.00541 0.00000 0.02070 0.01932 1.95699 A6 2.01889 -0.00353 0.00000 0.01682 0.01541 2.03429 A7 1.89633 -0.00995 0.00000 -0.02204 -0.02199 1.87434 A8 1.70783 0.01267 0.00000 0.02861 0.02883 1.73666 A9 1.86366 -0.01124 0.00000 -0.04647 -0.04716 1.81651 A10 2.02586 0.00420 0.00000 0.00447 0.00420 2.03007 A11 1.92907 0.00534 0.00000 0.01165 0.01059 1.93966 A12 2.01714 -0.00323 0.00000 0.01497 0.01570 2.03284 A13 1.88538 -0.00955 0.00000 -0.03175 -0.03120 1.85418 A14 1.89666 -0.00600 0.00000 -0.01830 -0.01767 1.87899 A15 1.86696 -0.01469 0.00000 -0.04599 -0.04614 1.82082 A16 1.90079 -0.00062 0.00000 0.02759 0.02604 1.92683 A17 1.94476 0.00951 0.00000 0.02180 0.01992 1.96468 A18 1.96683 0.01954 0.00000 0.04097 0.03983 2.00666 A19 1.93908 -0.01516 0.00000 0.02479 0.02467 1.96375 A20 1.87113 -0.00963 0.00000 -0.04212 -0.04268 1.82845 A21 1.86526 -0.00621 0.00000 -0.05037 -0.05034 1.81492 A22 1.94656 0.01046 0.00000 0.02173 0.02230 1.96886 A23 1.94847 0.01986 0.00000 0.02481 0.02475 1.97322 A24 1.88953 -0.00085 0.00000 0.01558 0.01345 1.90298 A25 2.15154 -0.00730 0.00000 -0.01536 -0.01581 2.13573 A26 2.04142 0.01092 0.00000 0.01769 0.01831 2.05973 A27 2.09002 -0.00358 0.00000 -0.00286 -0.00336 2.08666 A28 2.03946 0.01088 0.00000 0.01757 0.01761 2.05707 A29 2.15604 -0.00727 0.00000 -0.01194 -0.01196 2.14408 A30 2.08769 -0.00362 0.00000 -0.00563 -0.00565 2.08204 D1 -1.01989 0.00374 0.00000 0.01082 0.01138 -1.00850 D2 1.03980 -0.00559 0.00000 0.01596 0.01598 1.05578 D3 -3.11536 0.00578 0.00000 0.02762 0.02750 -3.08786 D4 1.10002 0.01112 0.00000 0.02791 0.02797 1.12799 D5 -3.12348 0.00179 0.00000 0.03305 0.03257 -3.09091 D6 -0.99545 0.01316 0.00000 0.04471 0.04409 -0.95136 D7 -3.11006 0.00909 0.00000 0.02373 0.02426 -3.08580 D8 -1.05038 -0.00025 0.00000 0.02887 0.02886 -1.02152 D9 1.07765 0.01113 0.00000 0.04054 0.04038 1.11803 D10 1.12187 0.00586 0.00000 -0.00604 -0.00648 1.11540 D11 -2.02380 0.00391 0.00000 -0.00567 -0.00582 -2.02961 D12 3.13244 0.00331 0.00000 -0.01443 -0.01508 3.11735 D13 -0.01323 0.00137 0.00000 -0.01407 -0.01442 -0.02766 D14 -0.81206 0.01288 0.00000 0.06669 0.06700 -0.74506 D15 2.32546 0.01093 0.00000 0.06706 0.06766 2.39311 D16 -3.12467 -0.00568 0.00000 0.02048 0.02049 -3.10418 D17 1.02758 -0.00310 0.00000 0.00602 0.00641 1.03400 D18 -0.99518 0.00563 0.00000 0.03332 0.03243 -0.96275 D19 1.04692 -0.01279 0.00000 0.00987 0.01042 1.05733 D20 -1.08402 -0.01021 0.00000 -0.00459 -0.00366 -1.08767 D21 -3.10678 -0.00148 0.00000 0.02270 0.02236 -3.08442 D22 -1.04369 -0.01092 0.00000 -0.00333 -0.00258 -1.04627 D23 3.10856 -0.00834 0.00000 -0.01779 -0.01665 3.09191 D24 1.08580 0.00038 0.00000 0.00950 0.00936 1.09516 D25 1.98658 -0.00387 0.00000 -0.03605 -0.03561 1.95097 D26 -1.13319 -0.00566 0.00000 -0.00822 -0.00762 -1.14081 D27 -0.02528 -0.00144 0.00000 -0.02916 -0.02897 -0.05425 D28 3.13814 -0.00324 0.00000 -0.00133 -0.00098 3.13716 D29 -2.32618 -0.01076 0.00000 -0.06830 -0.06816 -2.39434 D30 0.83724 -0.01255 0.00000 -0.04047 -0.04017 0.79707 D31 -0.03277 0.00041 0.00000 -0.03265 -0.03203 -0.06480 D32 2.05371 -0.01498 0.00000 -0.05479 -0.05440 1.99930 D33 -2.11309 0.00524 0.00000 -0.00205 -0.00140 -2.11450 D34 -2.08976 0.01559 0.00000 0.02148 0.02221 -2.06755 D35 -0.00329 0.00019 0.00000 -0.00066 -0.00015 -0.00344 D36 2.11310 0.02041 0.00000 0.05208 0.05284 2.16594 D37 2.05054 -0.00511 0.00000 -0.06117 -0.06171 1.98883 D38 -2.14617 -0.02050 0.00000 -0.08331 -0.08408 -2.23025 D39 -0.02978 -0.00029 0.00000 -0.03057 -0.03108 -0.06086 D40 -0.04141 -0.00013 0.00000 -0.04403 -0.04388 -0.08529 D41 3.10409 0.00175 0.00000 -0.04436 -0.04450 3.05959 D42 3.12120 -0.00179 0.00000 -0.01705 -0.01653 3.10467 D43 -0.01649 0.00008 0.00000 -0.01739 -0.01714 -0.03363 Item Value Threshold Converged? Maximum Force 0.124321 0.000450 NO RMS Force 0.017864 0.000300 NO Maximum Displacement 0.151502 0.001800 NO RMS Displacement 0.043012 0.001200 NO Predicted change in Energy=-1.738172D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984900 -1.568351 0.412524 2 6 0 0.095425 1.074578 0.243198 3 6 0 1.730360 -0.455619 -1.639747 4 1 0 2.833218 -0.507219 -1.635759 5 1 0 1.321968 -1.021350 -2.494483 6 6 0 1.275311 0.794452 -1.521853 7 1 0 2.086410 1.539231 -1.439252 8 1 0 0.598050 1.088495 -2.345663 9 1 0 -0.267247 2.119150 0.235989 10 1 0 1.370387 -2.602647 0.421707 11 6 0 1.068054 0.751595 1.229565 12 1 0 1.483041 1.506300 1.919394 13 6 0 1.570637 -0.624879 1.276281 14 1 0 2.381720 -0.880255 1.980722 15 1 0 -0.087253 -1.535982 0.320243 16 1 0 -0.719519 0.379632 0.126675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.793727 0.000000 3 C 2.450653 2.925747 0.000000 4 H 2.955967 3.678053 1.104072 0.000000 5 H 2.977166 3.659538 1.103363 1.812627 0.000000 6 C 3.067408 2.141496 1.335532 2.033322 2.060419 7 H 3.781463 2.647746 2.036270 2.187303 2.873058 8 H 3.849166 2.637239 2.040767 2.836590 2.235543 9 H 3.898295 1.105764 3.760088 4.473717 4.454641 10 H 1.103836 3.896072 2.998150 3.280832 3.317681 11 C 2.461020 1.422409 3.182604 3.593118 4.132353 12 H 3.460098 2.218445 4.071582 4.303063 5.088937 13 C 1.406877 2.476220 2.925300 3.176150 3.799696 14 H 2.209938 3.473831 3.703023 3.663597 4.601135 15 H 1.076604 2.618077 2.883134 3.662438 3.189582 16 H 2.604111 1.077339 3.133656 4.063818 3.605675 6 7 8 9 10 6 C 0.000000 7 H 1.104265 0.000000 8 H 1.106258 1.799989 0.000000 9 H 2.687810 2.946599 2.911344 0.000000 10 H 3.914940 4.596848 4.677539 5.001171 0.000000 11 C 2.759547 2.963107 3.621694 2.154166 3.463377 12 H 3.520237 3.412571 4.375898 2.504585 4.374838 13 C 3.151392 3.510485 4.123112 3.462618 2.163785 14 H 4.036932 4.199683 5.076915 4.365495 2.533764 15 H 3.268153 4.156629 3.803232 3.660531 1.809084 16 H 2.620891 3.416143 2.889798 1.800673 3.653593 11 12 13 14 15 11 C 0.000000 12 H 1.103476 0.000000 13 C 1.466101 2.227822 0.000000 14 H 2.225508 2.550888 1.104223 0.000000 15 H 2.719303 3.778702 2.119603 3.046801 0.000000 16 H 2.133105 3.055240 2.752353 3.826550 2.026525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789830 -1.332917 0.545111 2 6 0 0.176058 1.392441 0.569936 3 6 0 -1.502744 -0.879216 -0.192424 4 1 0 -1.588638 -1.299520 -1.209745 5 1 0 -2.186178 -1.401653 0.498509 6 6 0 -1.596796 0.452929 -0.178603 7 1 0 -1.739017 0.882477 -1.185907 8 1 0 -2.397851 0.823822 0.488147 9 1 0 -0.007262 2.482846 0.581092 10 1 0 0.970947 -2.421195 0.509043 11 6 0 1.114675 0.920625 -0.389040 12 1 0 1.598790 1.589898 -1.120727 13 6 0 1.390307 -0.518676 -0.432509 14 1 0 2.055023 -0.917947 -1.218667 15 1 0 0.790656 -0.954871 1.553157 16 1 0 0.275556 1.005023 1.570270 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3443483 3.3180366 2.2907001 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1644940006 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.61D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\ts_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999294 -0.005161 -0.002729 -0.037102 Ang= -4.30 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.497619250 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0112 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 0.031609322 -0.008235339 0.009925458 2 6 0.023545420 0.025853713 0.010362079 3 6 0.031260604 -0.073908679 -0.022227769 4 1 -0.009246066 -0.015446878 0.014276892 5 1 -0.002661752 -0.007643052 0.016372737 6 6 -0.029798960 0.082372932 -0.009469413 7 1 -0.015068010 0.002194129 0.013814991 8 1 -0.006283897 0.002488123 0.016736307 9 1 0.005403814 -0.008506202 -0.002525375 10 1 -0.000676396 0.010031694 -0.002162459 11 6 0.005402979 -0.046413858 0.008139484 12 1 0.000788812 -0.004828698 -0.012953514 13 6 -0.026834018 0.041803161 0.006182270 14 1 -0.002683160 0.002821725 -0.013366131 15 1 -0.004992118 0.005350229 -0.017563591 16 1 0.000233429 -0.007932999 -0.015541967 ------------------------------------------------------------------- Cartesian Forces: Max 0.082372932 RMS 0.022741153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089103886 RMS 0.013147527 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06156 -0.00237 0.00136 0.01164 0.01175 Eigenvalues --- 0.01386 0.01445 0.02460 0.02639 0.02777 Eigenvalues --- 0.03580 0.03797 0.03967 0.04164 0.04431 Eigenvalues --- 0.04591 0.04850 0.05142 0.05279 0.06659 Eigenvalues --- 0.07872 0.07986 0.09327 0.10088 0.10708 Eigenvalues --- 0.12609 0.15524 0.17672 0.23744 0.28102 Eigenvalues --- 0.28793 0.28954 0.29344 0.29430 0.29536 Eigenvalues --- 0.29696 0.29779 0.32320 0.33348 0.39640 Eigenvalues --- 0.39908 0.81718 Eigenvectors required to have negative eigenvalues: R5 R1 R15 R7 R3 1 0.66466 0.61168 0.16716 -0.12561 -0.11758 D30 D14 D15 D29 D36 1 -0.11473 0.11457 0.10940 -0.10428 0.09783 RFO step: Lambda0=1.112118493D-02 Lambda=-5.11575771D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.04510959 RMS(Int)= 0.00220893 Iteration 2 RMS(Cart)= 0.00258639 RMS(Int)= 0.00072758 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00072758 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.63106 -0.02202 0.00000 -0.09630 -0.09634 4.53473 R2 2.08595 -0.00966 0.00000 -0.01176 -0.01176 2.07419 R3 2.65861 -0.00544 0.00000 -0.01854 -0.01820 2.64042 R4 2.03449 0.00664 0.00000 0.00505 0.00505 2.03953 R5 4.04684 -0.02390 0.00000 0.21665 0.21685 4.26369 R6 2.08959 -0.00979 0.00000 -0.01382 -0.01382 2.07577 R7 2.68796 -0.00724 0.00000 -0.03647 -0.03704 2.65093 R8 2.03588 0.00662 0.00000 0.00429 0.00429 2.04017 R9 2.08639 -0.00846 0.00000 -0.01251 -0.01251 2.07389 R10 2.08505 -0.00778 0.00000 -0.01035 -0.01035 2.07470 R11 2.52379 0.08910 0.00000 0.02234 0.02258 2.54637 R12 2.08676 -0.00855 0.00000 -0.01280 -0.01280 2.07396 R13 2.09052 -0.00796 0.00000 -0.01384 -0.01384 2.07668 R14 2.08527 -0.01111 0.00000 -0.01097 -0.01097 2.07430 R15 2.77053 -0.04100 0.00000 -0.05127 -0.05151 2.71902 R16 2.08668 -0.01115 0.00000 -0.01177 -0.01177 2.07491 A1 1.90306 -0.00705 0.00000 -0.02164 -0.02145 1.88162 A2 1.65390 0.00894 0.00000 0.03240 0.03260 1.68650 A3 1.79005 -0.01081 0.00000 -0.05686 -0.05778 1.73226 A4 2.06902 0.00362 0.00000 0.00599 0.00550 2.07452 A5 1.95699 0.00384 0.00000 0.00882 0.00739 1.96438 A6 2.03429 -0.00179 0.00000 0.01615 0.01712 2.05141 A7 1.87434 -0.00725 0.00000 -0.00925 -0.00880 1.86554 A8 1.73666 0.00932 0.00000 -0.00570 -0.00611 1.73055 A9 1.81651 -0.01043 0.00000 -0.07309 -0.07308 1.74343 A10 2.03007 0.00356 0.00000 0.02600 0.02544 2.05551 A11 1.93966 0.00376 0.00000 0.01848 0.01656 1.95622 A12 2.03284 -0.00141 0.00000 0.02132 0.01998 2.05282 A13 1.85418 -0.00862 0.00000 -0.04411 -0.04489 1.80929 A14 1.87899 -0.00572 0.00000 -0.05672 -0.05666 1.82233 A15 1.82082 -0.00920 0.00000 0.03513 0.03491 1.85574 A16 1.92683 -0.00025 0.00000 0.01863 0.01613 1.94296 A17 1.96468 0.00655 0.00000 0.01957 0.02051 1.98519 A18 2.00666 0.01403 0.00000 0.01758 0.01758 2.02424 A19 1.96375 -0.01074 0.00000 -0.04639 -0.04676 1.91700 A20 1.82845 -0.00819 0.00000 -0.02970 -0.02917 1.79928 A21 1.81492 -0.00552 0.00000 -0.02080 -0.02010 1.79482 A22 1.96886 0.00775 0.00000 0.01971 0.01781 1.98667 A23 1.97322 0.01481 0.00000 0.04023 0.03895 2.01217 A24 1.90298 -0.00073 0.00000 0.02994 0.02838 1.93136 A25 2.13573 -0.00584 0.00000 -0.01438 -0.01442 2.12131 A26 2.05973 0.00824 0.00000 0.01637 0.01637 2.07610 A27 2.08666 -0.00240 0.00000 -0.00249 -0.00252 2.08414 A28 2.05707 0.00836 0.00000 0.01759 0.01838 2.07544 A29 2.14408 -0.00590 0.00000 -0.01821 -0.01893 2.12515 A30 2.08204 -0.00246 0.00000 0.00074 -0.00004 2.08200 D1 -1.00850 0.00353 0.00000 -0.00307 -0.00356 -1.01206 D2 1.05578 -0.00409 0.00000 -0.03273 -0.03156 1.02422 D3 -3.08786 0.00438 0.00000 -0.02197 -0.02205 -3.10991 D4 1.12799 0.00942 0.00000 0.01162 0.01039 1.13838 D5 -3.09091 0.00179 0.00000 -0.01803 -0.01761 -3.10852 D6 -0.95136 0.01027 0.00000 -0.00727 -0.00810 -0.95946 D7 -3.08580 0.00788 0.00000 0.02593 0.02446 -3.06134 D8 -1.02152 0.00025 0.00000 -0.00373 -0.00354 -1.02506 D9 1.11803 0.00873 0.00000 0.00703 0.00597 1.12400 D10 1.11540 0.00287 0.00000 0.00065 -0.00032 1.11507 D11 -2.02961 0.00273 0.00000 0.04114 0.04038 -1.98923 D12 3.11735 0.00142 0.00000 -0.00239 -0.00286 3.11450 D13 -0.02766 0.00128 0.00000 0.03811 0.03785 0.01019 D14 -0.74506 0.01077 0.00000 0.04410 0.04375 -0.70131 D15 2.39311 0.01062 0.00000 0.08460 0.08445 2.47757 D16 -3.10418 -0.00430 0.00000 -0.03843 -0.03839 3.14061 D17 1.03400 -0.00213 0.00000 -0.01593 -0.01668 1.01732 D18 -0.96275 0.00412 0.00000 -0.02901 -0.02912 -0.99186 D19 1.05733 -0.00984 0.00000 -0.06121 -0.06051 0.99683 D20 -1.08767 -0.00767 0.00000 -0.03871 -0.03880 -1.12647 D21 -3.08442 -0.00142 0.00000 -0.05179 -0.05123 -3.13565 D22 -1.04627 -0.00836 0.00000 -0.05713 -0.05677 -1.10304 D23 3.09191 -0.00620 0.00000 -0.03464 -0.03506 3.05685 D24 1.09516 0.00006 0.00000 -0.04771 -0.04750 1.04767 D25 1.95097 -0.00269 0.00000 0.00165 0.00198 1.95295 D26 -1.14081 -0.00276 0.00000 0.01326 0.01401 -1.12680 D27 -0.05425 -0.00133 0.00000 0.00544 0.00582 -0.04843 D28 3.13716 -0.00140 0.00000 0.01706 0.01785 -3.12817 D29 -2.39434 -0.00993 0.00000 -0.07988 -0.08061 -2.47496 D30 0.79707 -0.01000 0.00000 -0.06827 -0.06858 0.72848 D31 -0.06480 0.00082 0.00000 0.04348 0.04275 -0.02205 D32 1.99930 -0.01186 0.00000 -0.01357 -0.01432 1.98499 D33 -2.11450 0.00520 0.00000 0.07479 0.07537 -2.03913 D34 -2.06755 0.01320 0.00000 0.06614 0.06563 -2.00192 D35 -0.00344 0.00052 0.00000 0.00909 0.00856 0.00511 D36 2.16594 0.01758 0.00000 0.09745 0.09824 2.26418 D37 1.98883 -0.00478 0.00000 0.00654 0.00578 1.99462 D38 -2.23025 -0.01746 0.00000 -0.05051 -0.05129 -2.28153 D39 -0.06086 -0.00040 0.00000 0.03784 0.03840 -0.02247 D40 -0.08529 -0.00001 0.00000 0.04599 0.04581 -0.03948 D41 3.05959 0.00014 0.00000 0.00701 0.00617 3.06576 D42 3.10467 0.00003 0.00000 0.05763 0.05795 -3.12057 D43 -0.03363 0.00018 0.00000 0.01866 0.01831 -0.01532 Item Value Threshold Converged? Maximum Force 0.089104 0.000450 NO RMS Force 0.013148 0.000300 NO Maximum Displacement 0.188950 0.001800 NO RMS Displacement 0.046325 0.001200 NO Predicted change in Energy=-1.452039D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001036 -1.541235 0.386619 2 6 0 0.082622 1.096310 0.310865 3 6 0 1.742598 -0.469878 -1.628502 4 1 0 2.836222 -0.543438 -1.573894 5 1 0 1.340106 -1.096495 -2.435164 6 6 0 1.280664 0.794906 -1.577123 7 1 0 2.070497 1.552359 -1.493920 8 1 0 0.565259 1.065805 -2.366085 9 1 0 -0.267682 2.137382 0.303706 10 1 0 1.392731 -2.566576 0.385387 11 6 0 1.058929 0.741634 1.253684 12 1 0 1.496763 1.483664 1.933814 13 6 0 1.548151 -0.611325 1.274444 14 1 0 2.362746 -0.877505 1.960863 15 1 0 -0.064728 -1.505099 0.220255 16 1 0 -0.720453 0.396624 0.134593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.793898 0.000000 3 C 2.399674 2.994931 0.000000 4 H 2.864807 3.717983 1.097454 0.000000 5 H 2.876669 3.732336 1.097885 1.812738 0.000000 6 C 3.064642 2.256246 1.347480 2.052056 2.077779 7 H 3.774983 2.723394 2.053064 2.232732 2.904452 8 H 3.816273 2.720281 2.070865 2.893873 2.297978 9 H 3.892138 1.098451 3.817389 4.510698 4.532588 10 H 1.097612 3.890845 2.928191 3.164734 3.181103 11 C 2.442671 1.402811 3.200338 3.578460 4.131026 12 H 3.433595 2.187191 4.070241 4.267002 5.076390 13 C 1.397248 2.447913 2.912888 3.126781 3.746981 14 H 2.184728 3.437646 3.665281 3.581939 4.518717 15 H 1.079275 2.607153 2.784962 3.543905 3.031792 16 H 2.604292 1.079612 3.150548 4.056177 3.616484 6 7 8 9 10 6 C 0.000000 7 H 1.097494 0.000000 8 H 1.098932 1.806419 0.000000 9 H 2.781571 3.006791 2.994971 0.000000 10 H 3.894043 4.577859 4.631361 4.989074 0.000000 11 C 2.839977 3.038070 3.667632 2.147200 3.436512 12 H 3.584378 3.476097 4.419439 2.489551 4.337384 13 C 3.190685 3.552212 4.127020 3.434380 2.153506 14 H 4.060198 4.233813 5.072464 4.330689 2.505198 15 H 3.214136 4.104342 3.700754 3.649084 1.810577 16 H 2.663282 3.431789 2.890371 1.806610 3.648150 11 12 13 14 15 11 C 0.000000 12 H 1.097673 0.000000 13 C 1.438842 2.196904 0.000000 14 H 2.195826 2.515110 1.097993 0.000000 15 H 2.716318 3.782492 2.124035 3.052248 0.000000 16 H 2.130163 3.055307 2.731627 3.803260 2.013421 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643859 -1.374558 0.540582 2 6 0 0.355131 1.404364 0.550223 3 6 0 -1.561088 -0.774406 -0.191853 4 1 0 -1.628209 -1.210634 -1.196643 5 1 0 -2.231302 -1.286207 0.511159 6 6 0 -1.610565 0.572118 -0.180565 7 1 0 -1.715249 1.020313 -1.176886 8 1 0 -2.336143 1.009363 0.519440 9 1 0 0.262125 2.498815 0.539161 10 1 0 0.721752 -2.468952 0.509187 11 6 0 1.211574 0.811612 -0.389472 12 1 0 1.738772 1.410042 -1.143680 13 6 0 1.339695 -0.621387 -0.408547 14 1 0 1.951871 -1.095651 -1.186945 15 1 0 0.602140 -0.991330 1.548665 16 1 0 0.362606 1.007784 1.554330 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3495541 3.2945745 2.2665375 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1764364777 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.43D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\ts_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999091 0.005346 0.000311 0.042298 Ang= 4.89 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.512194367 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0108 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 0.022393317 -0.008232655 0.007444214 2 6 0.012943199 0.020850681 0.007811009 3 6 0.022192863 -0.050510510 -0.016099039 4 1 -0.006631169 -0.012035139 0.012975360 5 1 -0.003834823 -0.006459291 0.013512015 6 6 -0.017813804 0.055145314 -0.012502837 7 1 -0.011808126 0.003456775 0.012806666 8 1 -0.006804222 0.001769084 0.013561659 9 1 0.003890137 -0.004977622 -0.001893918 10 1 0.000172739 0.006409998 -0.001573896 11 6 0.001517045 -0.028739293 0.006746607 12 1 0.001801970 -0.002252484 -0.009761149 13 6 -0.017751112 0.023806145 0.006305909 14 1 -0.000147234 0.002332654 -0.009891163 15 1 -0.001973749 0.004672434 -0.015219717 16 1 0.001852968 -0.005236089 -0.014221720 ------------------------------------------------------------------- Cartesian Forces: Max 0.055145314 RMS 0.015699231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063616470 RMS 0.009418546 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06119 -0.00170 0.00136 0.01164 0.01174 Eigenvalues --- 0.01435 0.01480 0.02458 0.02637 0.02739 Eigenvalues --- 0.03564 0.03582 0.03776 0.03987 0.04423 Eigenvalues --- 0.04544 0.04852 0.04954 0.05186 0.06483 Eigenvalues --- 0.07792 0.07986 0.09334 0.10211 0.10695 Eigenvalues --- 0.12542 0.15762 0.17665 0.24074 0.28102 Eigenvalues --- 0.28793 0.28954 0.29344 0.29430 0.29573 Eigenvalues --- 0.29695 0.29778 0.32318 0.33867 0.39640 Eigenvalues --- 0.39905 0.81149 Eigenvectors required to have negative eigenvalues: R5 R1 R15 D30 D14 1 0.64755 0.60534 0.20615 -0.12120 0.12046 R7 R3 D36 D15 D38 1 -0.11957 -0.11446 0.11336 0.11174 -0.10946 RFO step: Lambda0=4.911391025D-03 Lambda=-3.88790331D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.407 Iteration 1 RMS(Cart)= 0.05124496 RMS(Int)= 0.00173786 Iteration 2 RMS(Cart)= 0.00153352 RMS(Int)= 0.00092267 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00092267 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.53473 -0.01766 0.00000 -0.14745 -0.14767 4.38705 R2 2.07419 -0.00593 0.00000 -0.00701 -0.00701 2.06717 R3 2.64042 -0.00187 0.00000 -0.00921 -0.00894 2.63148 R4 2.03953 0.00445 0.00000 0.00404 0.00404 2.04357 R5 4.26369 -0.01777 0.00000 0.17286 0.17310 4.43678 R6 2.07577 -0.00594 0.00000 -0.00890 -0.00890 2.06687 R7 2.65093 -0.00228 0.00000 -0.02372 -0.02402 2.62691 R8 2.04017 0.00434 0.00000 0.00292 0.00292 2.04309 R9 2.07389 -0.00515 0.00000 -0.00848 -0.00848 2.06541 R10 2.07470 -0.00484 0.00000 -0.00719 -0.00719 2.06751 R11 2.54637 0.06362 0.00000 0.01990 0.01994 2.56630 R12 2.07396 -0.00514 0.00000 -0.00900 -0.00900 2.06496 R13 2.07668 -0.00487 0.00000 -0.00972 -0.00972 2.06696 R14 2.07430 -0.00685 0.00000 -0.00648 -0.00648 2.06782 R15 2.71902 -0.02105 0.00000 -0.00266 -0.00268 2.71633 R16 2.07491 -0.00686 0.00000 -0.00734 -0.00734 2.06756 A1 1.88162 -0.00439 0.00000 -0.01990 -0.01971 1.86191 A2 1.68650 0.00553 0.00000 0.03622 0.03637 1.72288 A3 1.73226 -0.00978 0.00000 -0.06911 -0.06995 1.66232 A4 2.07452 0.00290 0.00000 0.00522 0.00485 2.07937 A5 1.96438 0.00256 0.00000 0.01055 0.00888 1.97326 A6 2.05141 -0.00034 0.00000 0.01643 0.01725 2.06866 A7 1.86554 -0.00455 0.00000 -0.00318 -0.00278 1.86276 A8 1.73055 0.00563 0.00000 -0.00940 -0.00990 1.72065 A9 1.74343 -0.00956 0.00000 -0.08419 -0.08396 1.65947 A10 2.05551 0.00309 0.00000 0.02466 0.02398 2.07949 A11 1.95622 0.00252 0.00000 0.02064 0.01870 1.97491 A12 2.05282 -0.00030 0.00000 0.01862 0.01656 2.06938 A13 1.80929 -0.00830 0.00000 -0.05881 -0.05928 1.75001 A14 1.82233 -0.00585 0.00000 -0.06850 -0.06844 1.75389 A15 1.85574 -0.00516 0.00000 0.04075 0.04013 1.89587 A16 1.94296 -0.00021 0.00000 0.01874 0.01470 1.95766 A17 1.98519 0.00523 0.00000 0.02507 0.02586 2.01105 A18 2.02424 0.01035 0.00000 0.02367 0.02387 2.04811 A19 1.91700 -0.00601 0.00000 -0.03404 -0.03425 1.88275 A20 1.79928 -0.00794 0.00000 -0.05152 -0.05078 1.74850 A21 1.79482 -0.00558 0.00000 -0.03393 -0.03305 1.76177 A22 1.98667 0.00557 0.00000 0.02758 0.02510 2.01177 A23 2.01217 0.01062 0.00000 0.04032 0.03854 2.05070 A24 1.93136 -0.00035 0.00000 0.03139 0.02844 1.95980 A25 2.12131 -0.00445 0.00000 -0.00991 -0.01004 2.11127 A26 2.07610 0.00614 0.00000 0.01498 0.01508 2.09119 A27 2.08414 -0.00174 0.00000 -0.00588 -0.00597 2.07817 A28 2.07544 0.00636 0.00000 0.01489 0.01535 2.09079 A29 2.12515 -0.00462 0.00000 -0.01295 -0.01351 2.11164 A30 2.08200 -0.00178 0.00000 -0.00328 -0.00394 2.07806 D1 -1.01206 0.00299 0.00000 -0.00487 -0.00576 -1.01783 D2 1.02422 -0.00299 0.00000 -0.03568 -0.03396 0.99026 D3 -3.10991 0.00337 0.00000 -0.02350 -0.02334 -3.13325 D4 1.13838 0.00721 0.00000 0.01063 0.00919 1.14757 D5 -3.10852 0.00123 0.00000 -0.02018 -0.01901 -3.12753 D6 -0.95946 0.00759 0.00000 -0.00800 -0.00839 -0.96786 D7 -3.06134 0.00605 0.00000 0.02126 0.01922 -3.04212 D8 -1.02506 0.00007 0.00000 -0.00955 -0.00897 -1.03403 D9 1.12400 0.00643 0.00000 0.00263 0.00165 1.12564 D10 1.11507 0.00038 0.00000 -0.00984 -0.01081 1.10426 D11 -1.98923 0.00147 0.00000 0.03230 0.03146 -1.95777 D12 3.11450 -0.00015 0.00000 -0.00793 -0.00832 3.10618 D13 0.01019 0.00094 0.00000 0.03421 0.03395 0.04414 D14 -0.70131 0.00863 0.00000 0.04537 0.04510 -0.65621 D15 2.47757 0.00972 0.00000 0.08750 0.08738 2.56494 D16 3.14061 -0.00325 0.00000 -0.03837 -0.03835 3.10227 D17 1.01732 -0.00230 0.00000 -0.02463 -0.02517 0.99215 D18 -0.99186 0.00298 0.00000 -0.02786 -0.02817 -1.02003 D19 0.99683 -0.00755 0.00000 -0.06025 -0.05938 0.93744 D20 -1.12647 -0.00661 0.00000 -0.04651 -0.04621 -1.17267 D21 -3.13565 -0.00133 0.00000 -0.04974 -0.04921 3.09833 D22 -1.10304 -0.00615 0.00000 -0.05281 -0.05268 -1.15572 D23 3.05685 -0.00521 0.00000 -0.03907 -0.03950 3.01735 D24 1.04767 0.00007 0.00000 -0.04231 -0.04250 1.00517 D25 1.95295 -0.00139 0.00000 0.01234 0.01241 1.96535 D26 -1.12680 -0.00037 0.00000 0.02766 0.02810 -1.09870 D27 -0.04843 -0.00088 0.00000 0.01198 0.01230 -0.03613 D28 -3.12817 0.00013 0.00000 0.02731 0.02800 -3.10018 D29 -2.47496 -0.00936 0.00000 -0.08604 -0.08684 -2.56180 D30 0.72848 -0.00834 0.00000 -0.07071 -0.07114 0.65734 D31 -0.02205 0.00026 0.00000 0.03940 0.03909 0.01704 D32 1.98499 -0.01023 0.00000 -0.03060 -0.03147 1.95351 D33 -2.03913 0.00489 0.00000 0.08099 0.08183 -1.95730 D34 -2.00192 0.01073 0.00000 0.07281 0.07271 -1.92922 D35 0.00511 0.00024 0.00000 0.00281 0.00214 0.00726 D36 2.26418 0.01536 0.00000 0.11440 0.11545 2.37962 D37 1.99462 -0.00476 0.00000 -0.00493 -0.00547 1.98914 D38 -2.28153 -0.01525 0.00000 -0.07493 -0.07604 -2.35757 D39 -0.02247 -0.00013 0.00000 0.03667 0.03727 0.01480 D40 -0.03948 0.00016 0.00000 0.04638 0.04596 0.00647 D41 3.06576 -0.00097 0.00000 0.00508 0.00428 3.07004 D42 -3.12057 0.00126 0.00000 0.06155 0.06152 -3.05905 D43 -0.01532 0.00013 0.00000 0.02024 0.01984 0.00452 Item Value Threshold Converged? Maximum Force 0.063616 0.000450 NO RMS Force 0.009419 0.000300 NO Maximum Displacement 0.227131 0.001800 NO RMS Displacement 0.051401 0.001200 NO Predicted change in Energy=-1.336486D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.027236 -1.521486 0.346097 2 6 0 0.070495 1.131751 0.365164 3 6 0 1.745807 -0.488694 -1.604927 4 1 0 2.828314 -0.585738 -1.489426 5 1 0 1.347097 -1.179038 -2.354241 6 6 0 1.277212 0.785852 -1.618913 7 1 0 2.038307 1.563701 -1.520199 8 1 0 0.521313 1.037795 -2.368254 9 1 0 -0.262915 2.173370 0.353324 10 1 0 1.428142 -2.539124 0.328649 11 6 0 1.048979 0.744363 1.273394 12 1 0 1.510111 1.471613 1.948548 13 6 0 1.534469 -0.608575 1.267190 14 1 0 2.351782 -0.883067 1.940780 15 1 0 -0.024852 -1.476426 0.100062 16 1 0 -0.716038 0.430837 0.122292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820529 0.000000 3 C 2.321529 3.051848 0.000000 4 H 2.736540 3.740968 1.092968 0.000000 5 H 2.740694 3.790069 1.094082 1.814914 0.000000 6 C 3.040979 2.347845 1.358030 2.074594 2.099139 7 H 3.744823 2.759250 2.074864 2.290228 2.948900 8 H 3.764780 2.771938 2.100529 2.954733 2.365684 9 H 3.913630 1.093742 3.867337 4.534766 4.600183 10 H 1.093900 3.914060 2.836176 3.013569 3.009037 11 C 2.448351 1.390102 3.207917 3.545190 4.116805 12 H 3.429236 2.166819 4.065162 4.217822 5.056334 13 C 1.392517 2.446550 2.882376 3.045240 3.670871 14 H 2.169105 3.427292 3.618671 3.475889 4.420882 15 H 1.081412 2.623349 2.649120 3.385314 2.827417 16 H 2.626910 1.081158 3.144759 4.024114 3.602977 6 7 8 9 10 6 C 0.000000 7 H 1.092730 0.000000 8 H 1.093788 1.815777 0.000000 9 H 2.861279 3.029424 3.051480 0.000000 10 H 3.856325 4.541334 4.570555 5.006783 0.000000 11 C 2.901594 3.074776 3.691359 2.147011 3.437673 12 H 3.640232 3.509940 4.449798 2.486126 4.326292 13 C 3.215617 3.569618 4.117459 3.435834 2.149228 14 H 4.075709 4.250097 5.060445 4.324172 2.488895 15 H 3.125403 4.015501 3.565415 3.666310 1.814600 16 H 2.670370 3.401114 2.846446 1.815246 3.668891 11 12 13 14 15 11 C 0.000000 12 H 1.094243 0.000000 13 C 1.437421 2.189069 0.000000 14 H 2.188888 2.500598 1.094107 0.000000 15 H 2.731616 3.803150 2.132331 3.064100 0.000000 16 H 2.130404 3.061726 2.730558 3.800627 2.028764 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473570 -1.411780 0.536909 2 6 0 0.522225 1.408322 0.530411 3 6 0 -1.597108 -0.663040 -0.198740 4 1 0 -1.629553 -1.122534 -1.189897 5 1 0 -2.256272 -1.169326 0.512732 6 6 0 -1.595386 0.694961 -0.190154 7 1 0 -1.633797 1.167639 -1.174612 8 1 0 -2.241579 1.196196 0.536186 9 1 0 0.516336 2.501352 0.491386 10 1 0 0.440160 -2.504820 0.509269 11 6 0 1.299962 0.702521 -0.380277 12 1 0 1.875629 1.223154 -1.151586 13 6 0 1.278964 -0.734738 -0.375264 14 1 0 1.842538 -1.277200 -1.140241 15 1 0 0.374643 -1.010112 1.536073 16 1 0 0.418531 1.018175 1.533374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3219204 3.3094491 2.2482393 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1309532235 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\ts_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999033 0.005580 0.004362 0.043392 Ang= 5.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.525122472 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0107 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 0.014905919 -0.004897328 0.006103906 2 6 0.007329259 0.014034886 0.005400280 3 6 0.015795254 -0.032979376 -0.011706947 4 1 -0.005021899 -0.008008082 0.010005221 5 1 -0.004146500 -0.004328403 0.010462701 6 6 -0.009221819 0.034804720 -0.011899544 7 1 -0.009058399 0.003232476 0.010324381 8 1 -0.005864303 0.000770932 0.010292195 9 1 0.002773643 -0.002926320 -0.001085836 10 1 0.000436908 0.004156048 -0.001017092 11 6 0.001744958 -0.025010957 0.005478817 12 1 0.002127647 -0.001084098 -0.007274664 13 6 -0.015103084 0.019276091 0.005162753 14 1 0.000996249 0.002141216 -0.007280978 15 1 0.000033389 0.003792698 -0.011308114 16 1 0.002272778 -0.002974502 -0.011657080 ------------------------------------------------------------------- Cartesian Forces: Max 0.034804720 RMS 0.011068518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040943588 RMS 0.006581198 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05967 -0.00056 0.00146 0.01164 0.01174 Eigenvalues --- 0.01431 0.01586 0.02451 0.02634 0.02780 Eigenvalues --- 0.03536 0.03719 0.03742 0.04025 0.04471 Eigenvalues --- 0.04523 0.04856 0.04950 0.05184 0.06434 Eigenvalues --- 0.07766 0.07980 0.09303 0.10188 0.10666 Eigenvalues --- 0.12387 0.15690 0.17647 0.24057 0.28102 Eigenvalues --- 0.28793 0.28954 0.29344 0.29431 0.29585 Eigenvalues --- 0.29701 0.29776 0.32316 0.33857 0.39641 Eigenvalues --- 0.39902 0.81097 Eigenvectors required to have negative eigenvalues: R1 R5 R15 D14 D30 1 -0.63461 -0.63272 -0.19453 -0.11831 0.11763 R7 R3 D38 D36 D15 1 0.11567 0.11427 0.10918 -0.10652 -0.10252 RFO step: Lambda0=2.923431953D-03 Lambda=-2.53243639D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.474 Iteration 1 RMS(Cart)= 0.05437300 RMS(Int)= 0.00181958 Iteration 2 RMS(Cart)= 0.00177355 RMS(Int)= 0.00090174 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00090174 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38705 -0.01260 0.00000 0.18400 0.18413 4.57119 R2 2.06717 -0.00369 0.00000 -0.00644 -0.00644 2.06073 R3 2.63148 -0.00182 0.00000 -0.01648 -0.01677 2.61471 R4 2.04357 0.00270 0.00000 0.00236 0.00236 2.04593 R5 4.43678 -0.01272 0.00000 -0.14861 -0.14872 4.28806 R6 2.06687 -0.00362 0.00000 -0.00473 -0.00473 2.06214 R7 2.62691 -0.00040 0.00000 -0.00224 -0.00201 2.62491 R8 2.04309 0.00289 0.00000 0.00322 0.00322 2.04632 R9 2.06541 -0.00320 0.00000 -0.00705 -0.00705 2.05836 R10 2.06751 -0.00292 0.00000 -0.00712 -0.00712 2.06040 R11 2.56630 0.04094 0.00000 0.01946 0.01950 2.58581 R12 2.06496 -0.00307 0.00000 -0.00603 -0.00603 2.05893 R13 2.06696 -0.00282 0.00000 -0.00478 -0.00478 2.06218 R14 2.06782 -0.00431 0.00000 -0.00484 -0.00484 2.06298 R15 2.71633 -0.01865 0.00000 -0.00242 -0.00246 2.71387 R16 2.06756 -0.00428 0.00000 -0.00381 -0.00381 2.06375 A1 1.86191 -0.00338 0.00000 -0.00077 -0.00014 1.86177 A2 1.72288 0.00444 0.00000 -0.01066 -0.01124 1.71164 A3 1.66232 -0.00763 0.00000 -0.08377 -0.08356 1.57875 A4 2.07937 0.00194 0.00000 0.02055 0.01974 2.09911 A5 1.97326 0.00167 0.00000 0.01647 0.01469 1.98795 A6 2.06866 -0.00009 0.00000 0.01735 0.01535 2.08401 A7 1.86276 -0.00324 0.00000 -0.02317 -0.02284 1.83992 A8 1.72065 0.00419 0.00000 0.03302 0.03316 1.75381 A9 1.65947 -0.00774 0.00000 -0.05905 -0.05987 1.59960 A10 2.07949 0.00214 0.00000 0.00692 0.00650 2.08599 A11 1.97491 0.00158 0.00000 0.00687 0.00543 1.98035 A12 2.06938 -0.00011 0.00000 0.01319 0.01396 2.08334 A13 1.75001 -0.00602 0.00000 -0.04606 -0.04517 1.70483 A14 1.75389 -0.00430 0.00000 -0.03836 -0.03736 1.71653 A15 1.89587 -0.00412 0.00000 -0.03484 -0.03520 1.86067 A16 1.95766 -0.00056 0.00000 0.02611 0.02313 1.98079 A17 2.01105 0.00375 0.00000 0.02568 0.02341 2.03446 A18 2.04811 0.00712 0.00000 0.03592 0.03367 2.08178 A19 1.88275 -0.00383 0.00000 0.03942 0.03852 1.92127 A20 1.74850 -0.00606 0.00000 -0.04934 -0.04955 1.69895 A21 1.76177 -0.00445 0.00000 -0.07157 -0.07118 1.69059 A22 2.01177 0.00367 0.00000 0.02348 0.02414 2.03591 A23 2.05070 0.00699 0.00000 0.02098 0.02100 2.07171 A24 1.95980 -0.00050 0.00000 0.01176 0.00820 1.96800 A25 2.11127 -0.00300 0.00000 -0.01197 -0.01279 2.09848 A26 2.09119 0.00427 0.00000 0.01035 0.01093 2.10212 A27 2.07817 -0.00135 0.00000 -0.00192 -0.00293 2.07524 A28 2.09079 0.00427 0.00000 0.01506 0.01545 2.10624 A29 2.11164 -0.00313 0.00000 -0.01270 -0.01309 2.09855 A30 2.07806 -0.00122 0.00000 -0.00431 -0.00469 2.07337 D1 -1.01783 0.00194 0.00000 0.04592 0.04631 -0.97152 D2 0.99026 -0.00161 0.00000 0.04921 0.04943 1.03969 D3 -3.13325 0.00243 0.00000 0.05449 0.05442 -3.07883 D4 1.14757 0.00486 0.00000 0.06355 0.06300 1.21056 D5 -3.12753 0.00130 0.00000 0.06683 0.06612 -3.06141 D6 -0.96786 0.00534 0.00000 0.07212 0.07111 -0.89675 D7 -3.04212 0.00387 0.00000 0.06011 0.06047 -2.98165 D8 -1.03403 0.00032 0.00000 0.06339 0.06359 -0.97044 D9 1.12564 0.00436 0.00000 0.06867 0.06858 1.19423 D10 1.10426 -0.00011 0.00000 -0.02942 -0.03006 1.07421 D11 -1.95777 0.00120 0.00000 -0.00059 -0.00081 -1.95858 D12 3.10618 -0.00038 0.00000 -0.02892 -0.02966 3.07652 D13 0.04414 0.00094 0.00000 -0.00008 -0.00041 0.04373 D14 -0.65621 0.00623 0.00000 0.07009 0.07037 -0.58584 D15 2.56494 0.00755 0.00000 0.09892 0.09962 2.66456 D16 3.10227 -0.00233 0.00000 0.04311 0.04312 -3.13780 D17 0.99215 -0.00199 0.00000 0.02469 0.02548 1.01763 D18 -1.02003 0.00163 0.00000 0.04773 0.04621 -0.97383 D19 0.93744 -0.00542 0.00000 0.02899 0.02963 0.96707 D20 -1.17267 -0.00508 0.00000 0.01057 0.01199 -1.16069 D21 3.09833 -0.00145 0.00000 0.03361 0.03271 3.13104 D22 -1.15572 -0.00436 0.00000 0.02247 0.02347 -1.13225 D23 3.01735 -0.00402 0.00000 0.00405 0.00583 3.02318 D24 1.00517 -0.00039 0.00000 0.02709 0.02656 1.03172 D25 1.96535 -0.00109 0.00000 -0.05100 -0.05011 1.91524 D26 -1.09870 0.00016 0.00000 0.00266 0.00372 -1.09497 D27 -0.03613 -0.00091 0.00000 -0.04820 -0.04796 -0.08408 D28 -3.10018 0.00035 0.00000 0.00546 0.00588 -3.09430 D29 -2.56180 -0.00772 0.00000 -0.09731 -0.09715 -2.65895 D30 0.65734 -0.00646 0.00000 -0.04366 -0.04332 0.61402 D31 0.01704 -0.00019 0.00000 -0.05513 -0.05488 -0.03784 D32 1.95351 -0.00809 0.00000 -0.07841 -0.07821 1.87530 D33 -1.95730 0.00413 0.00000 -0.00438 -0.00379 -1.96109 D34 -1.92922 0.00781 0.00000 0.00989 0.01058 -1.91864 D35 0.00726 -0.00009 0.00000 -0.01338 -0.01275 -0.00550 D36 2.37962 0.01213 0.00000 0.06065 0.06168 2.44130 D37 1.98914 -0.00437 0.00000 -0.10733 -0.10825 1.88089 D38 -2.35757 -0.01228 0.00000 -0.13061 -0.13158 -2.48915 D39 0.01480 -0.00006 0.00000 -0.05658 -0.05715 -0.04236 D40 0.00647 0.00005 0.00000 -0.04410 -0.04370 -0.03723 D41 3.07004 -0.00134 0.00000 -0.07279 -0.07294 2.99710 D42 -3.05905 0.00136 0.00000 0.00900 0.00987 -3.04917 D43 0.00452 -0.00003 0.00000 -0.01969 -0.01937 -0.01484 Item Value Threshold Converged? Maximum Force 0.040944 0.000450 NO RMS Force 0.006581 0.000300 NO Maximum Displacement 0.218449 0.001800 NO RMS Displacement 0.054467 0.001200 NO Predicted change in Energy=-9.270347D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.038601 -1.557141 0.402327 2 6 0 0.096211 1.127351 0.321778 3 6 0 1.733297 -0.481008 -1.649682 4 1 0 2.806856 -0.622768 -1.532169 5 1 0 1.277756 -1.176350 -2.355209 6 6 0 1.275973 0.807273 -1.589954 7 1 0 2.022334 1.583612 -1.424618 8 1 0 0.490571 1.117137 -2.281310 9 1 0 -0.232384 2.167432 0.289252 10 1 0 1.457627 -2.563765 0.385076 11 6 0 1.035549 0.735629 1.267099 12 1 0 1.500202 1.476777 1.920221 13 6 0 1.525103 -0.614272 1.290464 14 1 0 2.359077 -0.860024 1.951339 15 1 0 0.003700 -1.507353 0.088233 16 1 0 -0.665012 0.424602 0.006694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.846241 0.000000 3 C 2.418969 3.025479 0.000000 4 H 2.782455 3.721241 1.089236 0.000000 5 H 2.793959 3.724158 1.090315 1.822634 0.000000 6 C 3.100965 2.269143 1.368349 2.095701 2.126119 7 H 3.764279 2.639702 2.096867 2.344175 3.006292 8 H 3.828055 2.632811 2.120704 2.992267 2.425944 9 H 3.937084 1.091238 3.825911 4.509963 4.522673 10 H 1.090491 3.934691 2.924742 3.043635 3.076757 11 C 2.450435 1.389040 3.236459 3.580317 4.103102 12 H 3.423702 2.155994 4.078169 4.246696 5.036653 13 C 1.383645 2.452211 2.950519 3.100035 3.697032 14 H 2.151526 3.424280 3.674589 3.520173 4.451480 15 H 1.082661 2.646652 2.658051 3.356468 2.775462 16 H 2.643128 1.082864 3.052146 3.939410 3.451954 6 7 8 9 10 6 C 0.000000 7 H 1.089538 0.000000 8 H 1.091259 1.815990 0.000000 9 H 2.767054 2.891703 2.869420 0.000000 10 H 3.911220 4.560112 4.646918 5.024891 0.000000 11 C 2.868046 2.989676 3.610229 2.147998 3.441237 12 H 3.580481 3.387032 4.336076 2.477684 4.322552 13 C 3.221749 3.528400 4.101902 3.439340 2.150535 14 H 4.061250 4.181129 5.031481 4.317834 2.483651 15 H 3.129294 3.989695 3.569274 3.687843 1.821545 16 H 2.542272 3.257881 2.655172 1.817818 3.684983 11 12 13 14 15 11 C 0.000000 12 H 1.091683 0.000000 13 C 1.436120 2.183964 0.000000 14 H 2.183122 2.489835 1.092091 0.000000 15 H 2.735947 3.807982 2.134859 3.072133 0.000000 16 H 2.139454 3.075192 2.742978 3.817987 2.046038 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660117 -1.396869 0.515612 2 6 0 0.336197 1.430825 0.533254 3 6 0 -1.571333 -0.799444 -0.202106 4 1 0 -1.546136 -1.286196 -1.176207 5 1 0 -2.133367 -1.356717 0.547794 6 6 0 -1.629186 0.567682 -0.202452 7 1 0 -1.639900 1.056103 -1.176322 8 1 0 -2.271096 1.065220 0.526420 9 1 0 0.205698 2.513891 0.506107 10 1 0 0.728105 -2.483501 0.454132 11 6 0 1.223488 0.826096 -0.347911 12 1 0 1.727089 1.418719 -1.114042 13 6 0 1.367873 -0.602591 -0.369079 14 1 0 1.966670 -1.059134 -1.160074 15 1 0 0.448668 -1.026181 1.510617 16 1 0 0.191333 1.003597 1.517675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3052975 3.3078403 2.2289275 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9931018244 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.36D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\ts_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998809 -0.006342 0.003160 -0.048281 Ang= -5.59 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.534078079 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0107 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 0.008654795 -0.002535890 0.004687434 2 6 0.005079800 0.007312982 0.006529854 3 6 0.009316136 -0.014877685 -0.010180035 4 1 -0.003400474 -0.006424992 0.008403930 5 1 -0.003770610 -0.002794309 0.007464752 6 6 -0.002983833 0.019557862 -0.010025835 7 1 -0.005460330 0.001353182 0.006940428 8 1 -0.004685069 -0.000802626 0.007489671 9 1 0.002131361 -0.001569443 -0.000522509 10 1 0.000775403 0.002544162 -0.000328919 11 6 -0.000075147 -0.019264900 0.002528261 12 1 0.002008452 -0.000836284 -0.004831467 13 6 -0.012037088 0.015458563 0.002455501 14 1 0.000894886 0.001749718 -0.004830432 15 1 0.001211068 0.002538953 -0.008614917 16 1 0.002340649 -0.001409292 -0.007165718 ------------------------------------------------------------------- Cartesian Forces: Max 0.019557862 RMS 0.007168727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021053095 RMS 0.004183453 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05972 0.00027 0.00349 0.01166 0.01172 Eigenvalues --- 0.01444 0.01649 0.02445 0.02631 0.02800 Eigenvalues --- 0.03488 0.03611 0.03726 0.04043 0.04433 Eigenvalues --- 0.04543 0.04849 0.04918 0.05180 0.06365 Eigenvalues --- 0.07737 0.07970 0.09258 0.10149 0.10606 Eigenvalues --- 0.12179 0.15552 0.17617 0.23871 0.28102 Eigenvalues --- 0.28793 0.28954 0.29342 0.29431 0.29592 Eigenvalues --- 0.29707 0.29774 0.32299 0.33873 0.39641 Eigenvalues --- 0.39901 0.81086 Eigenvectors required to have negative eigenvalues: R5 R1 R15 D14 R7 1 -0.63959 -0.62915 -0.18599 -0.12087 0.11694 D30 R3 D38 D36 D15 1 0.11652 0.11519 0.11213 -0.11199 -0.10328 RFO step: Lambda0=8.790623889D-04 Lambda=-1.52501672D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.965 Iteration 1 RMS(Cart)= 0.05807109 RMS(Int)= 0.00338010 Iteration 2 RMS(Cart)= 0.00266199 RMS(Int)= 0.00186623 Iteration 3 RMS(Cart)= 0.00000427 RMS(Int)= 0.00186622 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00186622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57119 -0.00861 0.00000 -0.07079 -0.07098 4.50021 R2 2.06073 -0.00205 0.00000 -0.00614 -0.00614 2.05459 R3 2.61471 -0.00211 0.00000 -0.01401 -0.01379 2.60092 R4 2.04593 0.00146 0.00000 0.00245 0.00245 2.04838 R5 4.28806 -0.00644 0.00000 0.07691 0.07704 4.36510 R6 2.06214 -0.00212 0.00000 -0.00678 -0.00678 2.05536 R7 2.62491 -0.00290 0.00000 -0.02063 -0.02072 2.60419 R8 2.04632 0.00135 0.00000 0.00238 0.00238 2.04869 R9 2.05836 -0.00161 0.00000 -0.00827 -0.00827 2.05009 R10 2.06040 -0.00147 0.00000 -0.00680 -0.00680 2.05359 R11 2.58581 0.02105 0.00000 0.01836 0.01823 2.60404 R12 2.05893 -0.00172 0.00000 -0.00777 -0.00777 2.05116 R13 2.06218 -0.00160 0.00000 -0.00820 -0.00820 2.05398 R14 2.06298 -0.00260 0.00000 -0.00435 -0.00435 2.05864 R15 2.71387 -0.01641 0.00000 -0.05904 -0.05892 2.65496 R16 2.06375 -0.00264 0.00000 -0.00483 -0.00483 2.05892 A1 1.86177 -0.00219 0.00000 -0.01911 -0.01860 1.84317 A2 1.71164 0.00317 0.00000 0.03717 0.03688 1.74852 A3 1.57875 -0.00588 0.00000 -0.12147 -0.12187 1.45688 A4 2.09911 0.00114 0.00000 0.01053 0.00969 2.10880 A5 1.98795 0.00107 0.00000 0.01660 0.01267 2.00062 A6 2.08401 -0.00004 0.00000 0.02106 0.02072 2.10473 A7 1.83992 -0.00238 0.00000 -0.01327 -0.01285 1.82707 A8 1.75381 0.00316 0.00000 0.01362 0.01295 1.76675 A9 1.59960 -0.00508 0.00000 -0.10616 -0.10601 1.49359 A10 2.08599 0.00120 0.00000 0.01994 0.01926 2.10526 A11 1.98035 0.00101 0.00000 0.01822 0.01513 1.99548 A12 2.08334 -0.00016 0.00000 0.01581 0.01414 2.09747 A13 1.70483 -0.00480 0.00000 -0.09752 -0.09638 1.60845 A14 1.71653 -0.00332 0.00000 -0.10217 -0.10076 1.61577 A15 1.86067 -0.00203 0.00000 0.02375 0.02314 1.88380 A16 1.98079 -0.00033 0.00000 0.02996 0.01922 2.00001 A17 2.03446 0.00249 0.00000 0.04252 0.04027 2.07473 A18 2.08178 0.00400 0.00000 0.03457 0.03179 2.11357 A19 1.92127 -0.00346 0.00000 -0.01827 -0.01857 1.90270 A20 1.69895 -0.00357 0.00000 -0.06854 -0.06707 1.63188 A21 1.69059 -0.00259 0.00000 -0.08007 -0.07857 1.61202 A22 2.03591 0.00220 0.00000 0.03407 0.03039 2.06630 A23 2.07171 0.00433 0.00000 0.04019 0.03622 2.10793 A24 1.96800 -0.00036 0.00000 0.03451 0.02751 1.99551 A25 2.09848 -0.00179 0.00000 -0.02128 -0.02159 2.07689 A26 2.10212 0.00280 0.00000 0.02579 0.02512 2.12724 A27 2.07524 -0.00112 0.00000 -0.01067 -0.01097 2.06427 A28 2.10624 0.00262 0.00000 0.02705 0.02661 2.13286 A29 2.09855 -0.00163 0.00000 -0.02319 -0.02367 2.07488 A30 2.07337 -0.00108 0.00000 -0.00961 -0.01031 2.06306 D1 -0.97152 0.00166 0.00000 0.03855 0.03705 -0.93446 D2 1.03969 -0.00049 0.00000 0.02521 0.02850 1.06820 D3 -3.07883 0.00166 0.00000 0.02569 0.02661 -3.05221 D4 1.21056 0.00357 0.00000 0.06023 0.05772 1.26828 D5 -3.06141 0.00142 0.00000 0.04689 0.04917 -3.01224 D6 -0.89675 0.00357 0.00000 0.04737 0.04728 -0.84947 D7 -2.98165 0.00283 0.00000 0.06455 0.06102 -2.92063 D8 -0.97044 0.00068 0.00000 0.05121 0.05247 -0.91797 D9 1.19423 0.00283 0.00000 0.05168 0.05058 1.24481 D10 1.07421 -0.00034 0.00000 -0.03422 -0.03536 1.03884 D11 -1.95858 0.00074 0.00000 0.02849 0.02739 -1.93119 D12 3.07652 -0.00031 0.00000 -0.02700 -0.02740 3.04912 D13 0.04373 0.00077 0.00000 0.03571 0.03535 0.07909 D14 -0.58584 0.00467 0.00000 0.08161 0.08185 -0.50399 D15 2.66456 0.00575 0.00000 0.14431 0.14460 2.80917 D16 -3.13780 -0.00177 0.00000 -0.02118 -0.02202 3.12336 D17 1.01763 -0.00112 0.00000 -0.01773 -0.01771 0.99992 D18 -0.97383 0.00043 0.00000 -0.02454 -0.02577 -0.99960 D19 0.96707 -0.00360 0.00000 -0.04426 -0.04415 0.92292 D20 -1.16069 -0.00295 0.00000 -0.04082 -0.03984 -1.20053 D21 3.13104 -0.00140 0.00000 -0.04762 -0.04790 3.08314 D22 -1.13225 -0.00271 0.00000 -0.03788 -0.03767 -1.16992 D23 3.02318 -0.00206 0.00000 -0.03444 -0.03336 2.98982 D24 1.03172 -0.00051 0.00000 -0.04124 -0.04141 0.99031 D25 1.91524 -0.00085 0.00000 -0.01837 -0.01802 1.89722 D26 -1.09497 0.00020 0.00000 0.03720 0.03776 -1.05721 D27 -0.08408 -0.00071 0.00000 -0.02077 -0.02052 -0.10460 D28 -3.09430 0.00034 0.00000 0.03480 0.03527 -3.05903 D29 -2.65895 -0.00500 0.00000 -0.13112 -0.13175 -2.79070 D30 0.61402 -0.00395 0.00000 -0.07554 -0.07597 0.53805 D31 -0.03784 0.00024 0.00000 -0.00002 -0.00024 -0.03808 D32 1.87530 -0.00529 0.00000 -0.07879 -0.07989 1.79541 D33 -1.96109 0.00349 0.00000 0.09217 0.09334 -1.86775 D34 -1.91864 0.00614 0.00000 0.08352 0.08420 -1.83444 D35 -0.00550 0.00062 0.00000 0.00475 0.00454 -0.00095 D36 2.44130 0.00940 0.00000 0.17571 0.17778 2.61908 D37 1.88089 -0.00329 0.00000 -0.09393 -0.09507 1.78582 D38 -2.48915 -0.00882 0.00000 -0.17270 -0.17473 -2.66388 D39 -0.04236 -0.00004 0.00000 -0.00174 -0.00149 -0.04385 D40 -0.03723 0.00023 0.00000 0.01912 0.01880 -0.01842 D41 2.99710 -0.00087 0.00000 -0.04357 -0.04439 2.95272 D42 -3.04917 0.00132 0.00000 0.07481 0.07502 -2.97416 D43 -0.01484 0.00022 0.00000 0.01211 0.01183 -0.00301 Item Value Threshold Converged? Maximum Force 0.021053 0.000450 NO RMS Force 0.004183 0.000300 NO Maximum Displacement 0.258076 0.001800 NO RMS Displacement 0.058086 0.001200 NO Predicted change in Energy=-9.237866D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072278 -1.546523 0.384073 2 6 0 0.101863 1.150290 0.343676 3 6 0 1.723532 -0.493813 -1.650324 4 1 0 2.773879 -0.691356 -1.464116 5 1 0 1.222700 -1.244216 -2.256140 6 6 0 1.275256 0.808792 -1.616479 7 1 0 1.991643 1.595743 -1.402818 8 1 0 0.433503 1.123336 -2.227961 9 1 0 -0.199776 2.194598 0.306054 10 1 0 1.521627 -2.536225 0.358171 11 6 0 1.013768 0.716373 1.281355 12 1 0 1.503265 1.449947 1.920901 13 6 0 1.495710 -0.603274 1.292545 14 1 0 2.341217 -0.837235 1.938659 15 1 0 0.079936 -1.489539 -0.048335 16 1 0 -0.624941 0.460233 -0.069720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.866380 0.000000 3 C 2.381408 3.051052 0.000000 4 H 2.653782 3.714759 1.084862 0.000000 5 H 2.661718 3.707961 1.086715 1.827324 0.000000 6 C 3.096921 2.309909 1.377997 2.125918 2.150993 7 H 3.729886 2.611502 2.121176 2.417948 3.063462 8 H 3.789314 2.593072 2.147792 3.058419 2.495782 9 H 3.952239 1.087649 3.841104 4.506090 4.518154 10 H 1.087243 3.950485 2.871631 2.879654 2.931427 11 C 2.435002 1.378078 3.250086 3.552084 4.049868 12 H 3.395058 2.131047 4.071900 4.202139 4.978443 13 C 1.376348 2.432724 2.953703 3.039844 3.616421 14 H 2.128387 3.392482 3.657905 3.433272 4.360396 15 H 1.083958 2.668867 2.501848 3.146245 2.498098 16 H 2.667124 1.084121 2.987279 3.849997 3.331570 6 7 8 9 10 6 C 0.000000 7 H 1.085428 0.000000 8 H 1.086921 1.825330 0.000000 9 H 2.791471 2.842743 2.823096 0.000000 10 H 3.892182 4.516101 4.611343 5.034544 0.000000 11 C 2.911076 2.989033 3.580171 2.146870 3.419004 12 H 3.602239 3.362570 4.296989 2.462231 4.281592 13 C 3.241134 3.513774 4.062441 3.417005 2.147098 14 H 4.060134 4.148139 4.984369 4.279493 2.460943 15 H 3.028232 3.874044 3.420949 3.711697 1.827367 16 H 2.474814 3.148499 2.493594 1.824826 3.710743 11 12 13 14 15 11 C 0.000000 12 H 1.089383 0.000000 13 C 1.404942 2.147232 0.000000 14 H 2.146595 2.435915 1.089533 0.000000 15 H 2.739739 3.813703 2.141925 3.080103 0.000000 16 H 2.139248 3.077558 2.735686 3.809870 2.073384 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577924 -1.423256 0.494920 2 6 0 0.404728 1.437828 0.513314 3 6 0 -1.596418 -0.750275 -0.205391 4 1 0 -1.503468 -1.283688 -1.145474 5 1 0 -2.079892 -1.313538 0.588295 6 6 0 -1.629321 0.627225 -0.222381 7 1 0 -1.559882 1.133354 -1.180068 8 1 0 -2.175369 1.179905 0.537733 9 1 0 0.308213 2.519556 0.453901 10 1 0 0.591485 -2.506786 0.406174 11 6 0 1.277074 0.764414 -0.314107 12 1 0 1.796599 1.317289 -1.095887 13 6 0 1.352591 -0.638421 -0.328645 14 1 0 1.925589 -1.115054 -1.123364 15 1 0 0.247196 -1.053075 1.458533 16 1 0 0.130067 1.016941 1.473904 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3313123 3.3361373 2.2188019 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.7853927433 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.24D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\ts_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 0.001898 0.006188 0.019607 Ang= 2.37 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543064733 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0102 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 0.000637832 -0.001676362 0.001754176 2 6 -0.001788035 0.002013338 0.003143953 3 6 0.002778010 0.001815228 -0.005926462 4 1 -0.000987853 -0.002134228 0.003759504 5 1 -0.002620695 -0.000396231 0.002619308 6 6 0.004222404 0.000247873 -0.006916026 7 1 -0.002061439 0.000947992 0.003137323 8 1 -0.002762395 -0.001418740 0.003076090 9 1 0.001120602 0.000013366 0.000074882 10 1 0.000794109 0.000606280 0.000083432 11 6 -0.004281589 0.006933537 0.001142564 12 1 0.001068324 0.000129976 -0.001450106 13 6 0.000742073 -0.008442702 0.001529560 14 1 0.000778866 0.000491510 -0.001299553 15 1 0.001252353 0.000354822 -0.002219411 16 1 0.001107432 0.000514342 -0.002509234 ------------------------------------------------------------------- Cartesian Forces: Max 0.008442702 RMS 0.002766189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008618292 RMS 0.001358322 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06346 0.00032 0.00411 0.01151 0.01165 Eigenvalues --- 0.01439 0.01706 0.02419 0.02623 0.02821 Eigenvalues --- 0.03304 0.03387 0.03647 0.03951 0.04335 Eigenvalues --- 0.04456 0.04843 0.04877 0.05156 0.06225 Eigenvalues --- 0.07651 0.07927 0.09179 0.10172 0.10490 Eigenvalues --- 0.11747 0.15627 0.17546 0.23907 0.28101 Eigenvalues --- 0.28793 0.28954 0.29339 0.29431 0.29592 Eigenvalues --- 0.29701 0.29768 0.32240 0.33968 0.39641 Eigenvalues --- 0.39901 0.80977 Eigenvectors required to have negative eigenvalues: R5 R1 R15 D36 D38 1 -0.63592 -0.59959 -0.19791 -0.14347 0.14103 D14 D30 D15 D29 R7 1 -0.12783 0.12472 -0.12234 0.11754 0.11678 RFO step: Lambda0=3.162225463D-04 Lambda=-3.00832100D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05155969 RMS(Int)= 0.00114226 Iteration 2 RMS(Cart)= 0.00120468 RMS(Int)= 0.00046927 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00046927 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50021 -0.00037 0.00000 -0.17583 -0.17578 4.32443 R2 2.05459 -0.00023 0.00000 -0.00030 -0.00030 2.05429 R3 2.60092 -0.00025 0.00000 0.00592 0.00579 2.60671 R4 2.04838 -0.00024 0.00000 -0.00002 -0.00002 2.04836 R5 4.36510 0.00063 0.00000 -0.03446 -0.03445 4.33064 R6 2.05536 -0.00030 0.00000 -0.00118 -0.00118 2.05418 R7 2.60419 0.00001 0.00000 0.00518 0.00522 2.60941 R8 2.04869 -0.00011 0.00000 0.00022 0.00022 2.04891 R9 2.05009 0.00008 0.00000 -0.00198 -0.00198 2.04811 R10 2.05359 0.00002 0.00000 -0.00170 -0.00170 2.05189 R11 2.60404 0.00135 0.00000 0.00422 0.00431 2.60835 R12 2.05116 -0.00005 0.00000 -0.00327 -0.00327 2.04789 R13 2.05398 0.00000 0.00000 -0.00174 -0.00174 2.05224 R14 2.05864 -0.00028 0.00000 -0.00141 -0.00141 2.05723 R15 2.65496 0.00862 0.00000 0.03709 0.03700 2.69196 R16 2.05892 -0.00027 0.00000 -0.00172 -0.00172 2.05720 A1 1.84317 0.00005 0.00000 -0.01331 -0.01303 1.83014 A2 1.74852 0.00012 0.00000 0.03289 0.03280 1.78133 A3 1.45688 -0.00174 0.00000 -0.02978 -0.03007 1.42682 A4 2.10880 0.00008 0.00000 -0.00811 -0.00802 2.10077 A5 2.00062 0.00022 0.00000 0.00200 0.00168 2.00230 A6 2.10473 0.00029 0.00000 0.00955 0.00978 2.11451 A7 1.82707 0.00016 0.00000 0.00116 0.00164 1.82871 A8 1.76675 -0.00018 0.00000 0.01783 0.01716 1.78391 A9 1.49359 -0.00180 0.00000 -0.05657 -0.05636 1.43723 A10 2.10526 0.00014 0.00000 -0.00567 -0.00587 2.09939 A11 1.99548 0.00019 0.00000 0.00452 0.00405 1.99953 A12 2.09747 0.00045 0.00000 0.01672 0.01680 2.11428 A13 1.60845 -0.00256 0.00000 -0.04072 -0.04039 1.56807 A14 1.61577 -0.00163 0.00000 -0.05107 -0.05097 1.56479 A15 1.88380 0.00095 0.00000 0.02763 0.02720 1.91101 A16 2.00001 0.00025 0.00000 0.01279 0.01080 2.01081 A17 2.07473 0.00104 0.00000 0.02018 0.02012 2.09484 A18 2.11357 0.00011 0.00000 -0.00463 -0.00462 2.10895 A19 1.90270 0.00074 0.00000 -0.00062 -0.00091 1.90179 A20 1.63188 -0.00228 0.00000 -0.04006 -0.03970 1.59218 A21 1.61202 -0.00185 0.00000 -0.04993 -0.04958 1.56244 A22 2.06630 0.00102 0.00000 0.02865 0.02795 2.09425 A23 2.10793 0.00037 0.00000 0.00056 -0.00078 2.10714 A24 1.99551 0.00021 0.00000 0.01534 0.01298 2.00849 A25 2.07689 -0.00017 0.00000 -0.00348 -0.00363 2.07326 A26 2.12724 0.00002 0.00000 0.00318 0.00287 2.13011 A27 2.06427 0.00000 0.00000 -0.00543 -0.00557 2.05870 A28 2.13286 0.00000 0.00000 -0.00253 -0.00313 2.12972 A29 2.07488 -0.00018 0.00000 -0.00019 -0.00030 2.07458 A30 2.06306 0.00003 0.00000 -0.00380 -0.00398 2.05908 D1 -0.93446 0.00056 0.00000 -0.00847 -0.00899 -0.94345 D2 1.06820 0.00054 0.00000 -0.00155 -0.00082 1.06738 D3 -3.05221 0.00023 0.00000 -0.02053 -0.02046 -3.07267 D4 1.26828 0.00072 0.00000 -0.00755 -0.00801 1.26027 D5 -3.01224 0.00070 0.00000 -0.00063 0.00016 -3.01208 D6 -0.84947 0.00040 0.00000 -0.01961 -0.01948 -0.86895 D7 -2.92063 0.00077 0.00000 -0.00298 -0.00379 -2.92442 D8 -0.91797 0.00075 0.00000 0.00394 0.00439 -0.91358 D9 1.24481 0.00044 0.00000 -0.01504 -0.01526 1.22955 D10 1.03884 -0.00108 0.00000 -0.02893 -0.02935 1.00950 D11 -1.93119 -0.00002 0.00000 0.01623 0.01596 -1.91523 D12 3.04912 -0.00089 0.00000 -0.02511 -0.02530 3.02382 D13 0.07909 0.00017 0.00000 0.02005 0.02001 0.09910 D14 -0.50399 0.00084 0.00000 -0.01485 -0.01503 -0.51902 D15 2.80917 0.00190 0.00000 0.03031 0.03028 2.83944 D16 3.12336 -0.00033 0.00000 -0.06212 -0.06215 3.06122 D17 0.99992 -0.00064 0.00000 -0.07559 -0.07523 0.92469 D18 -0.99960 -0.00053 0.00000 -0.08376 -0.08413 -1.08373 D19 0.92292 -0.00046 0.00000 -0.06462 -0.06446 0.85846 D20 -1.20053 -0.00078 0.00000 -0.07809 -0.07754 -1.27807 D21 3.08314 -0.00067 0.00000 -0.08626 -0.08644 2.99670 D22 -1.16992 -0.00058 0.00000 -0.07168 -0.07153 -1.24145 D23 2.98982 -0.00090 0.00000 -0.08515 -0.08461 2.90521 D24 0.99031 -0.00078 0.00000 -0.09332 -0.09352 0.89679 D25 1.89722 0.00011 0.00000 0.01005 0.01017 1.90739 D26 -1.05721 0.00109 0.00000 0.04654 0.04692 -1.01029 D27 -0.10460 -0.00002 0.00000 -0.00187 -0.00175 -0.10634 D28 -3.05903 0.00096 0.00000 0.03462 0.03501 -3.02403 D29 -2.79070 -0.00202 0.00000 -0.04248 -0.04274 -2.83344 D30 0.53805 -0.00104 0.00000 -0.00599 -0.00599 0.53206 D31 -0.03808 -0.00007 0.00000 0.04316 0.04369 0.00561 D32 1.79541 -0.00191 0.00000 0.00736 0.00736 1.80277 D33 -1.86775 0.00157 0.00000 0.10684 0.10731 -1.76043 D34 -1.83444 0.00199 0.00000 0.06633 0.06663 -1.76781 D35 -0.00095 0.00015 0.00000 0.03053 0.03030 0.02935 D36 2.61908 0.00363 0.00000 0.13001 0.13026 2.74934 D37 1.78582 -0.00140 0.00000 -0.00427 -0.00410 1.78172 D38 -2.66388 -0.00324 0.00000 -0.04006 -0.04042 -2.70430 D39 -0.04385 0.00024 0.00000 0.05941 0.05953 0.01568 D40 -0.01842 0.00020 0.00000 0.01936 0.01915 0.00072 D41 2.95272 -0.00088 0.00000 -0.02517 -0.02543 2.92729 D42 -2.97416 0.00119 0.00000 0.05541 0.05541 -2.91875 D43 -0.00301 0.00011 0.00000 0.01088 0.01083 0.00782 Item Value Threshold Converged? Maximum Force 0.008618 0.000450 NO RMS Force 0.001358 0.000300 NO Maximum Displacement 0.169142 0.001800 NO RMS Displacement 0.051573 0.001200 NO Predicted change in Energy=-1.583477D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.094506 -1.536989 0.334479 2 6 0 0.117984 1.181619 0.337601 3 6 0 1.724054 -0.505221 -1.608675 4 1 0 2.763255 -0.705041 -1.374610 5 1 0 1.220294 -1.281640 -2.176470 6 6 0 1.254507 0.792725 -1.614030 7 1 0 1.931206 1.614439 -1.410908 8 1 0 0.363433 1.058199 -2.175193 9 1 0 -0.146310 2.235326 0.299287 10 1 0 1.559321 -2.518773 0.292074 11 6 0 1.005752 0.720498 1.289416 12 1 0 1.508898 1.442359 1.930426 13 6 0 1.486746 -0.620362 1.287746 14 1 0 2.329764 -0.861308 1.933008 15 1 0 0.118412 -1.476951 -0.133040 16 1 0 -0.606362 0.518252 -0.121573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.888674 0.000000 3 C 2.288389 3.035273 0.000000 4 H 2.529396 3.672684 1.083814 0.000000 5 H 2.527032 3.688263 1.085813 1.831986 0.000000 6 C 3.041358 2.291678 1.380278 2.139379 2.149534 7 H 3.698370 2.555854 2.138921 2.464470 3.078758 8 H 3.683466 2.527768 2.148607 3.083681 2.491798 9 H 3.971300 1.087023 3.827425 4.462427 4.512874 10 H 1.087083 3.971451 2.773873 2.741699 2.781932 11 C 2.452760 1.380839 3.227581 3.495427 4.008360 12 H 3.405185 2.130662 4.045319 4.136182 4.936604 13 C 1.379411 2.454266 2.908406 2.953774 3.536817 14 H 2.130188 3.407469 3.610707 3.339561 4.277313 15 H 1.083946 2.699906 2.387435 3.022008 2.329785 16 H 2.706465 1.084239 2.947849 3.797482 3.286166 6 7 8 9 10 6 C 0.000000 7 H 1.083695 0.000000 8 H 1.085999 1.830695 0.000000 9 H 2.775639 2.761582 2.787206 0.000000 10 H 3.833035 4.485742 4.506914 5.050810 0.000000 11 C 2.914978 2.991211 3.539793 2.145299 3.434240 12 H 3.612467 3.372309 4.279694 2.455428 4.286876 13 C 3.235901 3.531942 4.008908 3.434950 2.144899 14 H 4.058754 4.179707 4.942497 4.288255 2.456305 15 H 2.938617 3.804715 3.264568 3.746730 1.828205 16 H 2.401167 3.050125 2.334395 1.826777 3.752973 11 12 13 14 15 11 C 0.000000 12 H 1.088638 0.000000 13 C 1.424523 2.160636 0.000000 14 H 2.160863 2.445549 1.088622 0.000000 15 H 2.763971 3.835846 2.150515 3.088308 0.000000 16 H 2.151908 3.088528 2.768343 3.839964 2.122796 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.466952 -1.440051 0.491311 2 6 0 0.439565 1.448492 0.489648 3 6 0 -1.576036 -0.703697 -0.230293 4 1 0 -1.438108 -1.242056 -1.160776 5 1 0 -2.053205 -1.268814 0.564655 6 6 0 -1.595581 0.676439 -0.227222 7 1 0 -1.500306 1.221628 -1.158933 8 1 0 -2.076535 1.222835 0.578710 9 1 0 0.378227 2.528876 0.386561 10 1 0 0.424579 -2.521719 0.391569 11 6 0 1.318335 0.723286 -0.290451 12 1 0 1.870907 1.238062 -1.074545 13 6 0 1.331777 -0.701173 -0.289016 14 1 0 1.899970 -1.207304 -1.067530 15 1 0 0.097282 -1.057025 1.435544 16 1 0 0.087114 1.065740 1.440886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3140697 3.4373815 2.2374054 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5177775693 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.31D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\ts_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 0.002580 0.008620 0.018239 Ang= 2.33 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543670718 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0103 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 -0.001054815 0.000874892 0.003056772 2 6 0.000520432 -0.001262233 0.003912578 3 6 0.002221905 0.001937097 -0.003127210 4 1 0.000335922 0.000127154 -0.000867962 5 1 -0.000551553 0.000259330 -0.000088857 6 6 0.002064338 -0.000840694 -0.003340816 7 1 -0.000130050 0.000345246 0.000958121 8 1 0.000166281 -0.000613827 -0.000745578 9 1 0.000279879 0.000215062 -0.000000223 10 1 0.000202981 0.000028929 -0.000026572 11 6 0.000479673 -0.008163830 -0.001857346 12 1 0.000372639 -0.000128115 -0.000061780 13 6 -0.005044418 0.007264343 -0.000695589 14 1 0.000338773 0.000371651 -0.000211830 15 1 -0.000173541 -0.000619939 0.001765432 16 1 -0.000028443 0.000204934 0.001330859 ------------------------------------------------------------------- Cartesian Forces: Max 0.008163830 RMS 0.002147025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009478669 RMS 0.001347224 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06108 -0.00209 0.00397 0.01040 0.01167 Eigenvalues --- 0.01445 0.01601 0.02413 0.02624 0.02825 Eigenvalues --- 0.03327 0.03484 0.03627 0.04172 0.04292 Eigenvalues --- 0.04629 0.04848 0.05028 0.05152 0.06167 Eigenvalues --- 0.07732 0.07913 0.09145 0.10192 0.10385 Eigenvalues --- 0.11521 0.15802 0.17519 0.24431 0.28101 Eigenvalues --- 0.28794 0.28954 0.29338 0.29434 0.29595 Eigenvalues --- 0.29718 0.29765 0.32219 0.34473 0.39640 Eigenvalues --- 0.39906 0.80958 Eigenvectors required to have negative eigenvalues: R5 R1 R15 D36 D38 1 0.63598 0.56357 0.21754 0.17486 -0.14809 D15 D30 D14 D29 R7 1 0.13233 -0.13170 0.13105 -0.12988 -0.11585 RFO step: Lambda0=1.455457723D-04 Lambda=-2.37365168D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07836085 RMS(Int)= 0.00334515 Iteration 2 RMS(Cart)= 0.00392607 RMS(Int)= 0.00100991 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00100990 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32443 0.00436 0.00000 -0.06425 -0.06412 4.26031 R2 2.05429 0.00006 0.00000 0.00204 0.00204 2.05633 R3 2.60671 -0.00184 0.00000 0.01154 0.01197 2.61868 R4 2.04836 -0.00064 0.00000 -0.00078 -0.00078 2.04758 R5 4.33064 0.00367 0.00000 0.04039 0.03992 4.37056 R6 2.05418 0.00014 0.00000 0.00236 0.00236 2.05654 R7 2.60941 -0.00312 0.00000 0.00871 0.00884 2.61825 R8 2.04891 -0.00067 0.00000 -0.00138 -0.00138 2.04753 R9 2.04811 0.00011 0.00000 0.00255 0.00255 2.05067 R10 2.05189 0.00012 0.00000 0.00036 0.00036 2.05225 R11 2.60835 -0.00142 0.00000 0.00579 0.00529 2.61364 R12 2.04789 0.00036 0.00000 0.00146 0.00146 2.04934 R13 2.05224 0.00010 0.00000 0.00124 0.00124 2.05348 R14 2.05723 0.00005 0.00000 0.00355 0.00355 2.06078 R15 2.69196 -0.00948 0.00000 -0.10278 -0.10227 2.58969 R16 2.05720 0.00005 0.00000 0.00307 0.00307 2.06027 A1 1.83014 -0.00090 0.00000 -0.02042 -0.01927 1.81087 A2 1.78133 0.00038 0.00000 -0.00514 -0.00679 1.77454 A3 1.42682 0.00155 0.00000 0.10306 0.10341 1.53022 A4 2.10077 0.00018 0.00000 -0.01056 -0.01122 2.08955 A5 2.00230 -0.00003 0.00000 0.00047 -0.00021 2.00209 A6 2.11451 -0.00056 0.00000 -0.01743 -0.01897 2.09554 A7 1.82871 -0.00087 0.00000 -0.00114 0.00067 1.82938 A8 1.78391 0.00055 0.00000 0.01627 0.01404 1.79795 A9 1.43723 0.00102 0.00000 0.01773 0.01744 1.45467 A10 2.09939 0.00014 0.00000 -0.02406 -0.02388 2.07551 A11 1.99953 0.00012 0.00000 0.00119 0.00106 2.00059 A12 2.11428 -0.00056 0.00000 0.01169 0.01145 2.12573 A13 1.56807 0.00108 0.00000 0.04618 0.04768 1.61575 A14 1.56479 0.00091 0.00000 0.00030 0.00224 1.56704 A15 1.91101 -0.00185 0.00000 0.00173 -0.00255 1.90846 A16 2.01081 0.00011 0.00000 0.00704 0.00632 2.01713 A17 2.09484 0.00000 0.00000 -0.00303 -0.00306 2.09178 A18 2.10895 -0.00010 0.00000 -0.02166 -0.02178 2.08717 A19 1.90179 -0.00080 0.00000 -0.00790 -0.01250 1.88929 A20 1.59218 -0.00019 0.00000 -0.02908 -0.02673 1.56545 A21 1.56244 0.00084 0.00000 0.01992 0.02165 1.58409 A22 2.09425 0.00025 0.00000 0.02016 0.02036 2.11461 A23 2.10714 -0.00034 0.00000 -0.01841 -0.01828 2.08886 A24 2.00849 0.00018 0.00000 0.00540 0.00535 2.01384 A25 2.07326 0.00002 0.00000 -0.02389 -0.02376 2.04950 A26 2.13011 0.00047 0.00000 0.02364 0.02331 2.15342 A27 2.05870 -0.00046 0.00000 -0.00494 -0.00516 2.05354 A28 2.12972 0.00067 0.00000 0.00675 0.00642 2.13615 A29 2.07458 -0.00012 0.00000 -0.01573 -0.01608 2.05850 A30 2.05908 -0.00055 0.00000 -0.00001 -0.00052 2.05856 D1 -0.94345 0.00026 0.00000 -0.08112 -0.08117 -1.02462 D2 1.06738 0.00035 0.00000 -0.07445 -0.07457 0.99281 D3 -3.07267 0.00021 0.00000 -0.09741 -0.09776 3.11275 D4 1.26027 0.00023 0.00000 -0.10497 -0.10540 1.15487 D5 -3.01208 0.00033 0.00000 -0.09830 -0.09880 -3.11088 D6 -0.86895 0.00019 0.00000 -0.12125 -0.12199 -0.99094 D7 -2.92442 -0.00010 0.00000 -0.10580 -0.10533 -3.02975 D8 -0.91358 -0.00001 0.00000 -0.09913 -0.09873 -1.01232 D9 1.22955 -0.00015 0.00000 -0.12209 -0.12192 1.10763 D10 1.00950 0.00108 0.00000 0.01319 0.01172 1.02122 D11 -1.91523 0.00116 0.00000 0.06188 0.06100 -1.85423 D12 3.02382 0.00032 0.00000 -0.02200 -0.02298 3.00084 D13 0.09910 0.00039 0.00000 0.02668 0.02630 0.12540 D14 -0.51902 -0.00088 0.00000 -0.10244 -0.10236 -0.62138 D15 2.83944 -0.00081 0.00000 -0.05375 -0.05308 2.78636 D16 3.06122 -0.00022 0.00000 -0.18128 -0.18084 2.88038 D17 0.92469 -0.00022 0.00000 -0.18900 -0.18917 0.73551 D18 -1.08373 -0.00041 0.00000 -0.19477 -0.19456 -1.27829 D19 0.85846 -0.00025 0.00000 -0.16140 -0.16089 0.69757 D20 -1.27807 -0.00025 0.00000 -0.16912 -0.16923 -1.44729 D21 2.99670 -0.00044 0.00000 -0.17488 -0.17461 2.82208 D22 -1.24145 0.00017 0.00000 -0.17595 -0.17568 -1.41713 D23 2.90521 0.00017 0.00000 -0.18366 -0.18402 2.72119 D24 0.89679 -0.00002 0.00000 -0.18943 -0.18941 0.70738 D25 1.90739 -0.00089 0.00000 0.00768 0.00872 1.91611 D26 -1.01029 -0.00093 0.00000 0.03564 0.03731 -0.97298 D27 -0.10634 -0.00027 0.00000 0.00938 0.00989 -0.09645 D28 -3.02403 -0.00032 0.00000 0.03733 0.03849 -2.98554 D29 -2.83344 0.00053 0.00000 0.04076 0.04054 -2.79290 D30 0.53206 0.00049 0.00000 0.06872 0.06913 0.60119 D31 0.00561 0.00024 0.00000 0.15235 0.15194 0.15755 D32 1.80277 -0.00042 0.00000 0.12040 0.11957 1.92234 D33 -1.76043 -0.00012 0.00000 0.14131 0.14169 -1.61874 D34 -1.76781 0.00011 0.00000 0.09490 0.09526 -1.67254 D35 0.02935 -0.00054 0.00000 0.06296 0.06289 0.09224 D36 2.74934 -0.00025 0.00000 0.08386 0.08501 2.83435 D37 1.78172 0.00007 0.00000 0.14339 0.14264 1.92436 D38 -2.70430 -0.00059 0.00000 0.11145 0.11026 -2.59404 D39 0.01568 -0.00029 0.00000 0.13235 0.13239 0.14807 D40 0.00072 0.00003 0.00000 0.01805 0.01837 0.01909 D41 2.92729 0.00001 0.00000 -0.03210 -0.03275 2.89453 D42 -2.91875 -0.00007 0.00000 0.04815 0.04930 -2.86945 D43 0.00782 -0.00009 0.00000 -0.00200 -0.00183 0.00599 Item Value Threshold Converged? Maximum Force 0.009479 0.000450 NO RMS Force 0.001347 0.000300 NO Maximum Displacement 0.283489 0.001800 NO RMS Displacement 0.078439 0.001200 NO Predicted change in Energy=-1.497892D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.059688 -1.523246 0.300714 2 6 0 0.144685 1.201963 0.354074 3 6 0 1.781748 -0.494832 -1.571073 4 1 0 2.823642 -0.604914 -1.288366 5 1 0 1.370310 -1.302818 -2.168802 6 6 0 1.218677 0.766138 -1.647337 7 1 0 1.820149 1.658339 -1.512158 8 1 0 0.290054 0.908673 -2.193384 9 1 0 -0.035926 2.275106 0.345045 10 1 0 1.527856 -2.504432 0.253856 11 6 0 1.014729 0.676891 1.295871 12 1 0 1.552766 1.381652 1.930735 13 6 0 1.445951 -0.623821 1.281593 14 1 0 2.298482 -0.886389 1.908401 15 1 0 0.059430 -1.478386 -0.113433 16 1 0 -0.646781 0.607209 -0.086195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.875211 0.000000 3 C 2.254460 3.043891 0.000000 4 H 2.545593 3.624807 1.085166 0.000000 5 H 2.498716 3.760450 1.086003 1.836957 0.000000 6 C 3.010226 2.312801 1.383079 2.141157 2.139041 7 H 3.739958 2.549172 2.154318 2.485839 3.066266 8 H 3.567504 2.568403 2.140618 3.086919 2.461351 9 H 3.953456 1.088273 3.827271 4.374892 4.593306 10 H 1.088165 3.957343 2.726411 2.768696 2.708868 11 C 2.415152 1.385518 3.190708 3.404919 4.006201 12 H 3.367273 2.121518 3.979482 3.990512 4.903659 13 C 1.385744 2.426328 2.875256 2.916004 3.517382 14 H 2.127171 3.378755 3.539360 3.251821 4.202201 15 H 1.083534 2.722150 2.461396 3.127985 2.444130 16 H 2.756914 1.083507 3.052393 3.867595 3.471903 6 7 8 9 10 6 C 0.000000 7 H 1.084465 0.000000 8 H 1.086657 1.835009 0.000000 9 H 2.796534 2.697151 2.901211 0.000000 10 H 3.795623 4.531324 4.378404 5.029683 0.000000 11 C 2.951616 3.081716 3.571243 2.135940 3.386725 12 H 3.645967 3.464327 4.338952 2.415909 4.232515 13 C 3.249964 3.626751 3.969898 3.387751 2.144679 14 H 4.066952 4.290066 4.907205 4.229491 2.439148 15 H 2.955436 3.859483 3.174497 3.782591 1.828646 16 H 2.437695 3.037102 2.325679 1.827838 3.811429 11 12 13 14 15 11 C 0.000000 12 H 1.090515 0.000000 13 C 1.370404 2.110620 0.000000 14 H 2.113541 2.387593 1.090248 0.000000 15 H 2.746626 3.819489 2.144486 3.074350 0.000000 16 H 2.162309 3.083144 2.786719 3.857956 2.202086 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.417397 -1.421092 0.515047 2 6 0 0.482641 1.452637 0.449757 3 6 0 -1.558595 -0.683723 -0.281404 4 1 0 -1.393494 -1.140405 -1.251851 5 1 0 -2.077494 -1.301754 0.445358 6 6 0 -1.612640 0.693724 -0.169031 7 1 0 -1.577600 1.330083 -1.046461 8 1 0 -2.053269 1.144542 0.716087 9 1 0 0.457927 2.523901 0.259698 10 1 0 0.350572 -2.502323 0.412208 11 6 0 1.335883 0.658771 -0.299518 12 1 0 1.880658 1.136702 -1.114396 13 6 0 1.316482 -0.711050 -0.264551 14 1 0 1.850084 -1.249770 -1.047935 15 1 0 0.119243 -1.038969 1.484136 16 1 0 0.156356 1.162388 1.441362 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766146 3.4385159 2.2532310 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2772619693 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.26D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\ts_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.002220 -0.001850 0.009044 Ang= 1.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541963551 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0099 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 0.000516662 -0.001419397 -0.000360671 2 6 0.000348545 0.002206311 -0.000059983 3 6 -0.000022155 -0.002646085 0.001631950 4 1 0.000115314 -0.000095913 -0.002056378 5 1 -0.000028721 -0.000981739 0.001161323 6 6 -0.003029298 0.002649685 0.003022313 7 1 -0.000048396 -0.000662609 0.001291221 8 1 0.001514218 0.000617962 -0.002000944 9 1 -0.001017392 -0.000808757 -0.000603950 10 1 -0.000857515 0.000225111 0.000048024 11 6 -0.008618281 0.031031376 -0.000096666 12 1 -0.000745444 -0.000109581 0.000350907 13 6 0.011909798 -0.028848404 -0.000740198 14 1 -0.000444248 -0.000174842 0.000148876 15 1 -0.000079668 0.000105279 -0.002026809 16 1 0.000486581 -0.001088397 0.000290984 ------------------------------------------------------------------- Cartesian Forces: Max 0.031031376 RMS 0.006581255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031045547 RMS 0.003451186 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06073 -0.00394 0.00405 0.01093 0.01175 Eigenvalues --- 0.01465 0.01627 0.02417 0.02626 0.02855 Eigenvalues --- 0.03364 0.03516 0.03648 0.04203 0.04313 Eigenvalues --- 0.04658 0.04852 0.05022 0.05166 0.06181 Eigenvalues --- 0.07754 0.07921 0.09149 0.10240 0.10295 Eigenvalues --- 0.11551 0.16332 0.17497 0.25481 0.28101 Eigenvalues --- 0.28794 0.28954 0.29339 0.29440 0.29599 Eigenvalues --- 0.29732 0.29764 0.32221 0.34955 0.39641 Eigenvalues --- 0.39907 0.80987 Eigenvectors required to have negative eigenvalues: R5 R1 R15 D36 D38 1 -0.64118 -0.55458 -0.20854 -0.18564 0.13623 D29 D15 D30 D33 R7 1 0.12730 -0.12574 0.12541 -0.12277 0.11859 RFO step: Lambda0=2.802146858D-04 Lambda=-5.72872644D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.915 Iteration 1 RMS(Cart)= 0.08115500 RMS(Int)= 0.00359577 Iteration 2 RMS(Cart)= 0.00472185 RMS(Int)= 0.00111355 Iteration 3 RMS(Cart)= 0.00000649 RMS(Int)= 0.00111354 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26031 -0.00164 0.00000 -0.21100 -0.21119 4.04913 R2 2.05633 -0.00057 0.00000 -0.00297 -0.00297 2.05336 R3 2.61868 0.00094 0.00000 -0.00299 -0.00375 2.61493 R4 2.04758 0.00085 0.00000 0.00257 0.00257 2.05015 R5 4.37056 -0.00080 0.00000 -0.00420 -0.00417 4.36639 R6 2.05654 -0.00062 0.00000 -0.00316 -0.00316 2.05338 R7 2.61825 -0.00070 0.00000 -0.00933 -0.00806 2.61019 R8 2.04753 0.00012 0.00000 0.00057 0.00057 2.04811 R9 2.05067 -0.00042 0.00000 -0.00141 -0.00141 2.04926 R10 2.05225 0.00010 0.00000 0.00060 0.00060 2.05285 R11 2.61364 0.00445 0.00000 0.00744 0.00667 2.62031 R12 2.04934 -0.00041 0.00000 -0.00293 -0.00293 2.04641 R13 2.05348 -0.00021 0.00000 0.00022 0.00022 2.05370 R14 2.06078 -0.00023 0.00000 -0.00415 -0.00415 2.05662 R15 2.58969 0.03105 0.00000 0.14849 0.14896 2.73865 R16 2.06027 -0.00022 0.00000 -0.00526 -0.00526 2.05501 A1 1.81087 0.00146 0.00000 -0.00450 -0.00335 1.80752 A2 1.77454 -0.00144 0.00000 0.01240 0.01047 1.78501 A3 1.53022 -0.00122 0.00000 0.01937 0.01956 1.54978 A4 2.08955 -0.00012 0.00000 0.00415 0.00493 2.09448 A5 2.00209 -0.00038 0.00000 -0.01415 -0.01432 1.98776 A6 2.09554 0.00110 0.00000 -0.00317 -0.00391 2.09163 A7 1.82938 0.00140 0.00000 0.00883 0.01006 1.83944 A8 1.79795 -0.00162 0.00000 0.00005 -0.00114 1.79682 A9 1.45467 -0.00032 0.00000 0.00008 -0.00023 1.45444 A10 2.07551 0.00023 0.00000 -0.00134 -0.00181 2.07370 A11 2.00059 -0.00003 0.00000 -0.00400 -0.00402 1.99657 A12 2.12573 0.00006 0.00000 0.00153 0.00218 2.12791 A13 1.61575 0.00012 0.00000 0.08533 0.08804 1.70379 A14 1.56704 -0.00156 0.00000 -0.00771 -0.00646 1.56058 A15 1.90846 0.00178 0.00000 -0.00577 -0.01075 1.89771 A16 2.01713 -0.00038 0.00000 -0.00988 -0.01124 2.00589 A17 2.09178 0.00001 0.00000 -0.00884 -0.01002 2.08176 A18 2.08717 0.00014 0.00000 -0.01270 -0.01248 2.07469 A19 1.88929 0.00346 0.00000 0.00848 0.00394 1.89323 A20 1.56545 -0.00212 0.00000 -0.04882 -0.04738 1.51807 A21 1.58409 -0.00014 0.00000 0.06984 0.07244 1.65653 A22 2.11461 0.00054 0.00000 0.00977 0.01035 2.12496 A23 2.08886 -0.00124 0.00000 -0.01386 -0.01520 2.07367 A24 2.01384 0.00018 0.00000 -0.00726 -0.00654 2.00729 A25 2.04950 0.00081 0.00000 0.02641 0.02604 2.07554 A26 2.15342 -0.00171 0.00000 -0.02109 -0.02022 2.13319 A27 2.05354 0.00084 0.00000 -0.00389 -0.00451 2.04903 A28 2.13615 -0.00098 0.00000 -0.03141 -0.03299 2.10316 A29 2.05850 0.00037 0.00000 0.02349 0.02403 2.08253 A30 2.05856 0.00056 0.00000 0.00197 0.00249 2.06106 D1 -1.02462 -0.00006 0.00000 -0.14442 -0.14417 -1.16879 D2 0.99281 -0.00052 0.00000 -0.15320 -0.15305 0.83976 D3 3.11275 -0.00064 0.00000 -0.17130 -0.17119 2.94156 D4 1.15487 -0.00022 0.00000 -0.13621 -0.13543 1.01944 D5 -3.11088 -0.00068 0.00000 -0.14499 -0.14432 3.02799 D6 -0.99094 -0.00079 0.00000 -0.16309 -0.16246 -1.15340 D7 -3.02975 0.00054 0.00000 -0.13438 -0.13408 3.11936 D8 -1.01232 0.00008 0.00000 -0.14315 -0.14296 -1.15527 D9 1.10763 -0.00003 0.00000 -0.16125 -0.16110 0.94653 D10 1.02122 -0.00118 0.00000 0.02073 0.01941 1.04063 D11 -1.85423 -0.00104 0.00000 0.04592 0.04538 -1.80885 D12 3.00084 -0.00045 0.00000 0.02592 0.02513 3.02597 D13 0.12540 -0.00031 0.00000 0.05111 0.05110 0.17650 D14 -0.62138 0.00084 0.00000 -0.00875 -0.00896 -0.63034 D15 2.78636 0.00099 0.00000 0.01643 0.01700 2.80336 D16 2.88038 0.00134 0.00000 -0.12203 -0.12165 2.75873 D17 0.73551 0.00087 0.00000 -0.11527 -0.11560 0.61991 D18 -1.27829 0.00071 0.00000 -0.10743 -0.10646 -1.38475 D19 0.69757 0.00122 0.00000 -0.12467 -0.12377 0.57380 D20 -1.44729 0.00074 0.00000 -0.11790 -0.11773 -1.56502 D21 2.82208 0.00058 0.00000 -0.11007 -0.10858 2.71350 D22 -1.41713 0.00122 0.00000 -0.12625 -0.12596 -1.54309 D23 2.72119 0.00075 0.00000 -0.11948 -0.11992 2.60128 D24 0.70738 0.00059 0.00000 -0.11165 -0.11077 0.59662 D25 1.91611 0.00132 0.00000 0.04612 0.04692 1.96303 D26 -0.97298 0.00143 0.00000 0.03962 0.04110 -0.93189 D27 -0.09645 0.00061 0.00000 0.03571 0.03606 -0.06039 D28 -2.98554 0.00072 0.00000 0.02921 0.03023 -2.95531 D29 -2.79290 -0.00006 0.00000 0.04659 0.04644 -2.74646 D30 0.60119 0.00005 0.00000 0.04009 0.04062 0.64181 D31 0.15755 0.00083 0.00000 0.15782 0.15884 0.31639 D32 1.92234 0.00077 0.00000 0.10681 0.10673 2.02907 D33 -1.61874 -0.00068 0.00000 0.07216 0.07346 -1.54528 D34 -1.67254 -0.00056 0.00000 0.05856 0.05992 -1.61263 D35 0.09224 -0.00061 0.00000 0.00756 0.00780 0.10005 D36 2.83435 -0.00207 0.00000 -0.02709 -0.02547 2.80888 D37 1.92436 0.00011 0.00000 0.13851 0.13836 2.06272 D38 -2.59404 0.00005 0.00000 0.08750 0.08625 -2.50779 D39 0.14807 -0.00140 0.00000 0.05285 0.05298 0.20105 D40 0.01909 0.00029 0.00000 0.03798 0.03796 0.05705 D41 2.89453 0.00011 0.00000 0.01590 0.01551 2.91004 D42 -2.86945 0.00040 0.00000 0.02739 0.02804 -2.84141 D43 0.00599 0.00023 0.00000 0.00532 0.00559 0.01158 Item Value Threshold Converged? Maximum Force 0.031046 0.000450 NO RMS Force 0.003451 0.000300 NO Maximum Displacement 0.314361 0.001800 NO RMS Displacement 0.081812 0.001200 NO Predicted change in Energy=-4.125461D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.045484 -1.501676 0.236339 2 6 0 0.160209 1.244883 0.373789 3 6 0 1.821141 -0.501512 -1.492596 4 1 0 2.866737 -0.507351 -1.205091 5 1 0 1.510003 -1.342952 -2.105185 6 6 0 1.164513 0.711138 -1.637513 7 1 0 1.688593 1.655687 -1.560913 8 1 0 0.243031 0.742320 -2.212818 9 1 0 0.014863 2.321384 0.346864 10 1 0 1.452377 -2.505823 0.153812 11 6 0 1.031032 0.713779 1.305159 12 1 0 1.590651 1.390332 1.948229 13 6 0 1.454976 -0.671472 1.264868 14 1 0 2.298996 -0.966854 1.883706 15 1 0 0.048469 -1.396168 -0.178174 16 1 0 -0.665615 0.671418 -0.030935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.888977 0.000000 3 C 2.142705 3.048275 0.000000 4 H 2.526533 3.590053 1.084419 0.000000 5 H 2.392427 3.829379 1.086321 1.830062 0.000000 6 C 2.902075 2.310594 1.386608 2.137585 2.134799 7 H 3.689532 2.499558 2.162347 2.488647 3.052862 8 H 3.417282 2.636278 2.134541 3.075878 2.442368 9 H 3.961084 1.086603 3.822956 4.306216 4.655679 10 H 1.086593 3.973145 2.619907 2.800165 2.541389 11 C 2.459843 1.381251 3.150974 3.341007 4.011235 12 H 3.404627 2.132178 3.933379 3.895257 4.889531 13 C 1.383761 2.478480 2.786857 2.849685 3.436738 14 H 2.138023 3.427250 3.441555 3.173978 4.083529 15 H 1.084892 2.700426 2.381277 3.128448 2.419149 16 H 2.778782 1.083812 3.113867 3.904568 3.618496 6 7 8 9 10 6 C 0.000000 7 H 1.082913 0.000000 8 H 1.086774 1.829992 0.000000 9 H 2.802203 2.623765 3.016202 0.000000 10 H 3.693312 4.507133 4.196891 5.040402 0.000000 11 C 2.945699 3.087709 3.605263 2.129629 3.445138 12 H 3.674295 3.520523 4.421573 2.431940 4.291745 13 C 3.227972 3.668145 3.944860 3.445845 2.144597 14 H 4.062228 4.372152 4.891806 4.288549 2.465303 15 H 2.795705 3.730388 2.958168 3.754596 1.820030 16 H 2.435579 2.975217 2.364588 1.824328 3.822942 11 12 13 14 15 11 C 0.000000 12 H 1.088318 0.000000 13 C 1.449233 2.176333 0.000000 14 H 2.183341 2.462163 1.087465 0.000000 15 H 2.759998 3.829426 2.141453 3.082293 0.000000 16 H 2.159989 3.086205 2.824778 3.890849 2.192375 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.158683 -1.423175 0.545356 2 6 0 0.677275 1.416019 0.417974 3 6 0 -1.561968 -0.506811 -0.343928 4 1 0 -1.428314 -0.894025 -1.348003 5 1 0 -2.199930 -1.108132 0.297564 6 6 0 -1.497697 0.861818 -0.130846 7 1 0 -1.408591 1.562752 -0.951487 8 1 0 -1.930262 1.271248 0.778182 9 1 0 0.772171 2.473763 0.188021 10 1 0 -0.074586 -2.484069 0.517501 11 6 0 1.421149 0.507310 -0.309181 12 1 0 2.038290 0.868903 -1.129439 13 6 0 1.191416 -0.921228 -0.226852 14 1 0 1.653207 -1.558213 -0.977570 15 1 0 -0.097724 -0.941402 1.482982 16 1 0 0.342591 1.205575 1.427106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3210601 3.5362088 2.2832545 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4257464566 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.50D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\ts_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997848 0.005794 0.007121 0.064929 Ang= 7.52 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540746284 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0105 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 -0.000487306 -0.000381002 -0.004184739 2 6 0.000419774 -0.000028747 -0.002429466 3 6 -0.000947703 -0.004541804 0.000179182 4 1 0.000818937 -0.000805731 -0.000277885 5 1 0.000483109 -0.000515242 -0.000199457 6 6 -0.003426173 0.006184346 0.000916122 7 1 0.001523646 -0.000530258 0.000489062 8 1 -0.000063271 0.001114785 -0.000451191 9 1 -0.001437438 0.000568082 -0.000368703 10 1 0.000441461 -0.000949402 0.000835421 11 6 0.011117388 -0.032953153 0.000825708 12 1 0.000464135 -0.000117347 0.000119469 13 6 -0.009259454 0.034790518 0.003575359 14 1 -0.000052350 0.000503595 0.000962852 15 1 -0.000371764 -0.000684780 0.000150911 16 1 0.000777009 -0.001653860 -0.000142645 ------------------------------------------------------------------- Cartesian Forces: Max 0.034790518 RMS 0.007404121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032917573 RMS 0.003709131 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06465 -0.00260 0.00402 0.01081 0.01180 Eigenvalues --- 0.01488 0.01619 0.02422 0.02634 0.02855 Eigenvalues --- 0.03385 0.03562 0.03662 0.04213 0.04354 Eigenvalues --- 0.04662 0.04847 0.05051 0.05160 0.06218 Eigenvalues --- 0.07769 0.07927 0.09190 0.10187 0.10362 Eigenvalues --- 0.11579 0.16848 0.17535 0.27654 0.28102 Eigenvalues --- 0.28794 0.28954 0.29338 0.29461 0.29608 Eigenvalues --- 0.29761 0.29772 0.32204 0.35680 0.39641 Eigenvalues --- 0.39910 0.80881 Eigenvectors required to have negative eigenvalues: R5 R1 R15 D36 D38 1 0.60734 0.58978 0.20622 0.17549 -0.15641 D29 D30 R7 D15 D14 1 -0.13380 -0.12956 -0.12104 0.11562 0.11505 RFO step: Lambda0=1.277483380D-03 Lambda=-4.84277292D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08620124 RMS(Int)= 0.00373400 Iteration 2 RMS(Cart)= 0.00463780 RMS(Int)= 0.00124850 Iteration 3 RMS(Cart)= 0.00000602 RMS(Int)= 0.00124850 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00124850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04913 -0.00071 0.00000 0.15662 0.15633 4.20546 R2 2.05336 0.00098 0.00000 0.00071 0.00071 2.05408 R3 2.61493 0.00528 0.00000 0.00090 0.00102 2.61595 R4 2.05015 0.00022 0.00000 -0.00097 -0.00097 2.04918 R5 4.36639 -0.00213 0.00000 -0.05647 -0.05659 4.30981 R6 2.05338 0.00076 0.00000 0.00080 0.00080 2.05419 R7 2.61019 0.00289 0.00000 0.00280 0.00334 2.61353 R8 2.04811 0.00034 0.00000 0.00022 0.00022 2.04833 R9 2.04926 0.00072 0.00000 -0.00032 -0.00032 2.04894 R10 2.05285 0.00037 0.00000 -0.00031 -0.00031 2.05254 R11 2.62031 0.00376 0.00000 -0.00233 -0.00298 2.61733 R12 2.04641 0.00031 0.00000 0.00141 0.00141 2.04782 R13 2.05370 0.00032 0.00000 -0.00054 -0.00054 2.05316 R14 2.05662 0.00024 0.00000 0.00080 0.00080 2.05742 R15 2.73865 -0.03292 0.00000 -0.05440 -0.05376 2.68489 R16 2.05501 0.00037 0.00000 0.00178 0.00178 2.05679 A1 1.80752 -0.00059 0.00000 0.00838 0.01034 1.81786 A2 1.78501 0.00131 0.00000 0.00056 -0.00186 1.78315 A3 1.54978 0.00040 0.00000 -0.04723 -0.04724 1.50254 A4 2.09448 -0.00005 0.00000 -0.00145 -0.00130 2.09319 A5 1.98776 0.00005 0.00000 0.00813 0.00786 1.99562 A6 2.09163 -0.00060 0.00000 0.01157 0.01129 2.10292 A7 1.83944 -0.00165 0.00000 -0.01250 -0.01067 1.82877 A8 1.79682 0.00261 0.00000 0.00087 -0.00135 1.79547 A9 1.45444 -0.00066 0.00000 0.00898 0.00888 1.46332 A10 2.07370 0.00034 0.00000 0.00926 0.00927 2.08298 A11 1.99657 0.00025 0.00000 0.00134 0.00132 1.99789 A12 2.12791 -0.00086 0.00000 -0.01029 -0.00996 2.11795 A13 1.70379 0.00047 0.00000 -0.06765 -0.06516 1.63863 A14 1.56058 0.00135 0.00000 0.00733 0.00959 1.57016 A15 1.89771 -0.00229 0.00000 0.01062 0.00461 1.90232 A16 2.00589 -0.00069 0.00000 0.00671 0.00586 2.01175 A17 2.08176 -0.00018 0.00000 0.00653 0.00668 2.08844 A18 2.07469 0.00117 0.00000 0.01241 0.01230 2.08698 A19 1.89323 -0.00380 0.00000 0.02140 0.01596 1.90918 A20 1.51807 0.00239 0.00000 0.03640 0.03885 1.55692 A21 1.65653 0.00098 0.00000 -0.05084 -0.04842 1.60811 A22 2.12496 -0.00096 0.00000 -0.01603 -0.01602 2.10895 A23 2.07367 0.00124 0.00000 0.01177 0.01200 2.08566 A24 2.00729 -0.00003 0.00000 0.00040 0.00068 2.00797 A25 2.07554 -0.00035 0.00000 -0.00429 -0.00443 2.07111 A26 2.13319 0.00138 0.00000 -0.00024 0.00006 2.13325 A27 2.04903 -0.00081 0.00000 0.00612 0.00574 2.05477 A28 2.10316 0.00165 0.00000 0.01874 0.01830 2.12146 A29 2.08253 0.00015 0.00000 -0.00862 -0.00871 2.07382 A30 2.06106 -0.00148 0.00000 -0.00054 -0.00090 2.06016 D1 -1.16879 0.00048 0.00000 0.13940 0.13941 -1.02937 D2 0.83976 0.00000 0.00000 0.14375 0.14365 0.98342 D3 2.94156 0.00135 0.00000 0.16189 0.16158 3.10314 D4 1.01944 0.00076 0.00000 0.14171 0.14167 1.16111 D5 3.02799 0.00028 0.00000 0.14606 0.14591 -3.10928 D6 -1.15340 0.00163 0.00000 0.16419 0.16384 -0.98956 D7 3.11936 0.00037 0.00000 0.14234 0.14250 -3.02132 D8 -1.15527 -0.00011 0.00000 0.14670 0.14674 -1.00854 D9 0.94653 0.00124 0.00000 0.16483 0.16466 1.11119 D10 1.04063 0.00130 0.00000 -0.01703 -0.01923 1.02139 D11 -1.80885 0.00030 0.00000 -0.05434 -0.05548 -1.86433 D12 3.02597 0.00149 0.00000 -0.00682 -0.00825 3.01773 D13 0.17650 0.00049 0.00000 -0.04413 -0.04450 0.13200 D14 -0.63034 0.00021 0.00000 0.03543 0.03495 -0.59540 D15 2.80336 -0.00080 0.00000 -0.00188 -0.00130 2.80206 D16 2.75873 0.00010 0.00000 0.15922 0.16008 2.91881 D17 0.61991 0.00084 0.00000 0.15986 0.15941 0.77933 D18 -1.38475 0.00071 0.00000 0.15596 0.15630 -1.22845 D19 0.57380 -0.00079 0.00000 0.15416 0.15523 0.72903 D20 -1.56502 -0.00006 0.00000 0.15481 0.15456 -1.41046 D21 2.71350 -0.00019 0.00000 0.15091 0.15145 2.86495 D22 -1.54309 0.00021 0.00000 0.16294 0.16368 -1.37941 D23 2.60128 0.00094 0.00000 0.16358 0.16301 2.76428 D24 0.59662 0.00082 0.00000 0.15969 0.15990 0.75651 D25 1.96303 -0.00066 0.00000 -0.03776 -0.03674 1.92628 D26 -0.93189 -0.00157 0.00000 -0.04617 -0.04413 -0.97602 D27 -0.06039 -0.00065 0.00000 -0.02754 -0.02718 -0.08757 D28 -2.95531 -0.00156 0.00000 -0.03595 -0.03457 -2.98988 D29 -2.74646 -0.00002 0.00000 -0.02882 -0.02927 -2.77573 D30 0.64181 -0.00094 0.00000 -0.03724 -0.03666 0.60515 D31 0.31639 -0.00124 0.00000 -0.17413 -0.17406 0.14233 D32 2.02907 -0.00122 0.00000 -0.12102 -0.12178 1.90728 D33 -1.54528 -0.00054 0.00000 -0.13097 -0.13023 -1.67552 D34 -1.61263 -0.00008 0.00000 -0.09891 -0.09807 -1.71070 D35 0.10005 -0.00006 0.00000 -0.04580 -0.04580 0.05425 D36 2.80888 0.00062 0.00000 -0.05575 -0.05425 2.75463 D37 2.06272 -0.00050 0.00000 -0.15308 -0.15376 1.90896 D38 -2.50779 -0.00048 0.00000 -0.09998 -0.10149 -2.60927 D39 0.20105 0.00021 0.00000 -0.10992 -0.10994 0.09111 D40 0.05705 -0.00020 0.00000 -0.03389 -0.03399 0.02307 D41 2.91004 0.00105 0.00000 0.00159 0.00068 2.91072 D42 -2.84141 -0.00116 0.00000 -0.04081 -0.03996 -2.88137 D43 0.01158 0.00009 0.00000 -0.00532 -0.00529 0.00629 Item Value Threshold Converged? Maximum Force 0.032918 0.000450 NO RMS Force 0.003709 0.000300 NO Maximum Displacement 0.335478 0.001800 NO RMS Displacement 0.085861 0.001200 NO Predicted change in Energy=-3.118582D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069355 -1.522287 0.291947 2 6 0 0.141299 1.206493 0.345764 3 6 0 1.771686 -0.505550 -1.558871 4 1 0 2.821168 -0.618338 -1.310949 5 1 0 1.348363 -1.306167 -2.158497 6 6 0 1.213475 0.760669 -1.617154 7 1 0 1.823186 1.643903 -1.467254 8 1 0 0.307450 0.919847 -2.195285 9 1 0 -0.061723 2.273941 0.314637 10 1 0 1.517033 -2.511324 0.238136 11 6 0 1.016732 0.710443 1.294600 12 1 0 1.545681 1.413824 1.935555 13 6 0 1.466314 -0.637248 1.279581 14 1 0 2.311509 -0.901715 1.912295 15 1 0 0.076063 -1.457296 -0.138200 16 1 0 -0.642132 0.587938 -0.076764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.882781 0.000000 3 C 2.225432 3.035933 0.000000 4 H 2.540718 3.640935 1.084251 0.000000 5 H 2.475728 3.747238 1.086159 1.833194 0.000000 6 C 2.979484 2.280651 1.385030 2.140117 2.140808 7 H 3.699703 2.511395 2.152021 2.477526 3.066951 8 H 3.568030 2.562558 2.140273 3.076824 2.457640 9 H 3.961211 1.087029 3.820601 4.395323 4.574047 10 H 1.086971 3.965652 2.705035 2.771972 2.687881 11 C 2.448094 1.383018 3.192318 3.436646 4.012553 12 H 3.398394 2.131364 3.993255 4.036872 4.919202 13 C 1.384302 2.455008 2.857868 2.923497 3.504533 14 H 2.133913 3.407106 3.535159 3.275569 4.202687 15 H 1.084380 2.708182 2.408166 3.100773 2.392319 16 H 2.741931 1.083930 3.036260 3.869466 3.447219 6 7 8 9 10 6 C 0.000000 7 H 1.083660 0.000000 8 H 1.086488 1.830777 0.000000 9 H 2.765490 2.669263 2.875686 0.000000 10 H 3.773617 4.501999 4.376936 5.039552 0.000000 11 C 2.918825 3.024823 3.567385 2.137269 3.427273 12 H 3.627494 3.421849 4.340630 2.439452 4.276545 13 C 3.226325 3.588330 3.980227 3.426520 2.144607 14 H 4.052926 4.259105 4.920016 4.274287 2.454555 15 H 2.898341 3.799508 3.152134 3.761140 1.824555 16 H 2.417833 3.020980 2.345208 1.825561 3.790327 11 12 13 14 15 11 C 0.000000 12 H 1.088740 0.000000 13 C 1.420782 2.154878 0.000000 14 H 2.158019 2.439007 1.088404 0.000000 15 H 2.763488 3.834523 2.148344 3.083897 0.000000 16 H 2.155801 3.085133 2.790395 3.859977 2.168539 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352162 -1.435731 0.514909 2 6 0 0.517344 1.441716 0.456286 3 6 0 -1.567118 -0.638702 -0.281118 4 1 0 -1.444040 -1.106350 -1.251560 5 1 0 -2.113859 -1.226341 0.450658 6 6 0 -1.558198 0.742594 -0.179891 7 1 0 -1.479841 1.363833 -1.064336 8 1 0 -2.025973 1.219266 0.677095 9 1 0 0.511385 2.515854 0.289485 10 1 0 0.245177 -2.514532 0.435863 11 6 0 1.356490 0.643125 -0.299244 12 1 0 1.931788 1.102182 -1.101525 13 6 0 1.287417 -0.775523 -0.263367 14 1 0 1.816415 -1.333158 -1.033970 15 1 0 0.041478 -1.024506 1.468979 16 1 0 0.188887 1.138871 1.443862 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3293642 3.4908803 2.2633777 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1316747654 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.35D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\ts_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998807 -0.005227 -0.003726 -0.048412 Ang= -5.60 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543365914 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0104 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 0.000061078 0.000582142 -0.001063561 2 6 0.000419395 -0.000038833 -0.000654788 3 6 0.000022904 -0.002379690 0.000440525 4 1 0.000345362 -0.000506016 -0.000462616 5 1 0.000219961 -0.000378762 0.000207240 6 6 -0.001841957 0.003603034 0.000386929 7 1 0.000706857 -0.000403007 0.000192398 8 1 0.000347980 0.000484754 -0.000608795 9 1 -0.000781657 0.000178219 -0.000308884 10 1 0.000102601 -0.000407006 0.000171942 11 6 0.003910221 -0.011860863 0.000424481 12 1 0.000276445 -0.000003055 0.000024707 13 6 -0.004079798 0.011834213 0.000221351 14 1 0.000083267 0.000283283 0.000330696 15 1 -0.000108038 -0.000176524 0.000272949 16 1 0.000315378 -0.000811889 0.000425426 ------------------------------------------------------------------- Cartesian Forces: Max 0.011860863 RMS 0.002668796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011939731 RMS 0.001364987 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07296 0.00174 0.00256 0.00797 0.01166 Eigenvalues --- 0.01393 0.01591 0.02405 0.02615 0.02818 Eigenvalues --- 0.03376 0.03523 0.03653 0.04207 0.04348 Eigenvalues --- 0.04656 0.04850 0.05046 0.05148 0.06199 Eigenvalues --- 0.07767 0.07908 0.09183 0.10295 0.10418 Eigenvalues --- 0.11633 0.17367 0.17531 0.28101 0.28793 Eigenvalues --- 0.28954 0.29217 0.29340 0.29539 0.29639 Eigenvalues --- 0.29766 0.30388 0.32232 0.38778 0.39647 Eigenvalues --- 0.39941 0.81007 Eigenvectors required to have negative eigenvalues: R1 R5 D36 R15 D29 1 0.59222 0.59143 0.22257 0.20487 -0.13567 D38 D33 D30 R7 A21 1 -0.13197 0.12582 -0.11984 -0.11352 -0.11013 RFO step: Lambda0=1.581147397D-04 Lambda=-1.17317778D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05210766 RMS(Int)= 0.00147576 Iteration 2 RMS(Cart)= 0.00183663 RMS(Int)= 0.00037916 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00037916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20546 -0.00048 0.00000 -0.04687 -0.04669 4.15876 R2 2.05408 0.00040 0.00000 0.00151 0.00151 2.05559 R3 2.61595 0.00086 0.00000 -0.00009 -0.00016 2.61579 R4 2.04918 -0.00002 0.00000 -0.00143 -0.00143 2.04775 R5 4.30981 -0.00037 0.00000 0.15760 0.15724 4.46705 R6 2.05419 0.00033 0.00000 -0.00016 -0.00016 2.05403 R7 2.61353 0.00074 0.00000 -0.00725 -0.00684 2.60669 R8 2.04833 0.00007 0.00000 -0.00061 -0.00061 2.04772 R9 2.04894 0.00028 0.00000 0.00083 0.00083 2.04977 R10 2.05254 0.00008 0.00000 0.00118 0.00118 2.05373 R11 2.61733 0.00245 0.00000 -0.00178 -0.00210 2.61522 R12 2.04782 0.00010 0.00000 0.00115 0.00115 2.04897 R13 2.05316 0.00010 0.00000 -0.00109 -0.00109 2.05208 R14 2.05742 0.00015 0.00000 0.00156 0.00156 2.05898 R15 2.68489 -0.01194 0.00000 -0.03769 -0.03738 2.64751 R16 2.05679 0.00019 0.00000 0.00104 0.00104 2.05783 A1 1.81786 -0.00043 0.00000 -0.00106 -0.00137 1.81649 A2 1.78315 0.00056 0.00000 0.02118 0.02082 1.80397 A3 1.50254 0.00032 0.00000 -0.02780 -0.02745 1.47510 A4 2.09319 0.00008 0.00000 0.00627 0.00664 2.09983 A5 1.99562 0.00000 0.00000 -0.00301 -0.00314 1.99247 A6 2.10292 -0.00031 0.00000 -0.00154 -0.00178 2.10113 A7 1.82877 -0.00076 0.00000 0.00325 0.00389 1.83265 A8 1.79547 0.00089 0.00000 -0.04108 -0.04175 1.75372 A9 1.46332 0.00015 0.00000 0.01328 0.01295 1.47627 A10 2.08298 0.00030 0.00000 0.02251 0.02254 2.10552 A11 1.99789 0.00008 0.00000 0.00658 0.00650 2.00439 A12 2.11795 -0.00056 0.00000 -0.01884 -0.01900 2.09895 A13 1.63863 0.00030 0.00000 -0.01858 -0.01788 1.62075 A14 1.57016 0.00033 0.00000 -0.01115 -0.01114 1.55902 A15 1.90232 -0.00089 0.00000 0.01955 0.01851 1.92083 A16 2.01175 -0.00040 0.00000 -0.00859 -0.00882 2.00293 A17 2.08844 0.00004 0.00000 0.00391 0.00369 2.09213 A18 2.08698 0.00048 0.00000 0.00797 0.00847 2.09546 A19 1.90918 -0.00174 0.00000 -0.02615 -0.02787 1.88132 A20 1.55692 0.00105 0.00000 0.00790 0.00777 1.56469 A21 1.60811 0.00079 0.00000 0.02165 0.02273 1.63084 A22 2.10895 -0.00033 0.00000 -0.02242 -0.02248 2.08646 A23 2.08566 0.00030 0.00000 0.01566 0.01609 2.10175 A24 2.00797 0.00004 0.00000 0.00646 0.00625 2.01422 A25 2.07111 -0.00012 0.00000 0.00000 0.00022 2.07133 A26 2.13325 0.00053 0.00000 0.00134 0.00094 2.13419 A27 2.05477 -0.00033 0.00000 0.00145 0.00155 2.05633 A28 2.12146 0.00066 0.00000 0.00728 0.00641 2.12786 A29 2.07382 0.00008 0.00000 -0.00306 -0.00271 2.07111 A30 2.06016 -0.00063 0.00000 -0.00293 -0.00242 2.05774 D1 -1.02937 0.00025 0.00000 0.04638 0.04642 -0.98295 D2 0.98342 -0.00011 0.00000 0.03634 0.03652 1.01994 D3 3.10314 0.00035 0.00000 0.04455 0.04501 -3.13504 D4 1.16111 0.00041 0.00000 0.06277 0.06319 1.22430 D5 -3.10928 0.00005 0.00000 0.05273 0.05329 -3.05599 D6 -0.98956 0.00051 0.00000 0.06094 0.06178 -0.92778 D7 -3.02132 0.00019 0.00000 0.05636 0.05624 -2.96508 D8 -1.00854 -0.00018 0.00000 0.04632 0.04634 -0.96219 D9 1.11119 0.00028 0.00000 0.05453 0.05483 1.16602 D10 1.02139 0.00070 0.00000 0.01399 0.01426 1.03566 D11 -1.86433 0.00032 0.00000 0.00858 0.00882 -1.85551 D12 3.01773 0.00061 0.00000 0.03124 0.03148 3.04920 D13 0.13200 0.00022 0.00000 0.02583 0.02604 0.15804 D14 -0.59540 0.00006 0.00000 0.03463 0.03485 -0.56055 D15 2.80206 -0.00033 0.00000 0.02923 0.02941 2.83147 D16 2.91881 0.00015 0.00000 0.08751 0.08750 3.00631 D17 0.77933 0.00043 0.00000 0.11395 0.11409 0.89342 D18 -1.22845 0.00036 0.00000 0.10717 0.10718 -1.12127 D19 0.72903 -0.00027 0.00000 0.08042 0.08023 0.80925 D20 -1.41046 0.00002 0.00000 0.10687 0.10682 -1.30364 D21 2.86495 -0.00006 0.00000 0.10008 0.09991 2.96486 D22 -1.37941 0.00027 0.00000 0.09751 0.09744 -1.28197 D23 2.76428 0.00056 0.00000 0.12395 0.12403 2.88832 D24 0.75651 0.00048 0.00000 0.11717 0.11712 0.87363 D25 1.92628 -0.00047 0.00000 -0.01074 -0.01073 1.91555 D26 -0.97602 -0.00079 0.00000 -0.02460 -0.02461 -1.00063 D27 -0.08757 -0.00032 0.00000 0.00348 0.00378 -0.08379 D28 -2.98988 -0.00064 0.00000 -0.01037 -0.01009 -2.99997 D29 -2.77573 0.00012 0.00000 -0.02443 -0.02430 -2.80003 D30 0.60515 -0.00020 0.00000 -0.03829 -0.03818 0.56697 D31 0.14233 -0.00029 0.00000 -0.08018 -0.07977 0.06256 D32 1.90728 -0.00030 0.00000 -0.09864 -0.09851 1.80878 D33 -1.67552 -0.00026 0.00000 -0.09770 -0.09731 -1.77283 D34 -1.71070 -0.00007 0.00000 -0.07229 -0.07193 -1.78264 D35 0.05425 -0.00008 0.00000 -0.09074 -0.09067 -0.03642 D36 2.75463 -0.00004 0.00000 -0.08980 -0.08947 2.66516 D37 1.90896 -0.00024 0.00000 -0.07767 -0.07751 1.83145 D38 -2.60927 -0.00025 0.00000 -0.09612 -0.09624 -2.70552 D39 0.09111 -0.00021 0.00000 -0.09518 -0.09505 -0.00394 D40 0.02307 -0.00010 0.00000 0.01832 0.01860 0.04166 D41 2.91072 0.00039 0.00000 0.02365 0.02394 2.93466 D42 -2.88137 -0.00044 0.00000 0.00477 0.00501 -2.87636 D43 0.00629 0.00004 0.00000 0.01010 0.01035 0.01664 Item Value Threshold Converged? Maximum Force 0.011940 0.000450 NO RMS Force 0.001365 0.000300 NO Maximum Displacement 0.167847 0.001800 NO RMS Displacement 0.052321 0.001200 NO Predicted change in Energy=-6.447764D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087622 -1.498900 0.286998 2 6 0 0.096060 1.192633 0.382123 3 6 0 1.748403 -0.525149 -1.572668 4 1 0 2.797185 -0.690461 -1.350665 5 1 0 1.273052 -1.319318 -2.142264 6 6 0 1.252140 0.765226 -1.634963 7 1 0 1.910054 1.601704 -1.427371 8 1 0 0.389616 0.993345 -2.254011 9 1 0 -0.150544 2.250629 0.346359 10 1 0 1.532255 -2.490482 0.238880 11 6 0 1.007636 0.713959 1.300079 12 1 0 1.534005 1.426357 1.934570 13 6 0 1.475976 -0.606125 1.270967 14 1 0 2.331965 -0.856996 1.895601 15 1 0 0.099370 -1.434157 -0.152783 16 1 0 -0.659336 0.534866 -0.031311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.869947 0.000000 3 C 2.200722 3.082567 0.000000 4 H 2.501624 3.720843 1.084692 0.000000 5 H 2.442938 3.750698 1.086785 1.828954 0.000000 6 C 2.974436 2.363860 1.383917 2.141732 2.145487 7 H 3.637197 2.594645 2.137930 2.459045 3.073957 8 H 3.627014 2.659905 2.148571 3.073699 2.478176 9 H 3.949119 1.086944 3.872158 4.496555 4.578688 10 H 1.087772 3.955820 2.681596 2.714181 2.666207 11 C 2.435052 1.379400 3.215090 3.493040 4.006792 12 H 3.386869 2.128945 4.019336 4.107227 4.922133 13 C 1.384219 2.435106 2.857802 2.936948 3.492845 14 H 2.132612 3.389818 3.532641 3.283657 4.199927 15 H 1.083624 2.680701 2.358321 3.044046 2.312737 16 H 2.699886 1.083609 3.049035 3.897391 3.410020 6 7 8 9 10 6 C 0.000000 7 H 1.084269 0.000000 8 H 1.085913 1.834439 0.000000 9 H 2.845976 2.795226 2.938445 0.000000 10 H 3.766880 4.434536 4.433642 5.032046 0.000000 11 C 2.945655 3.006898 3.618227 2.147630 3.416110 12 H 3.641168 3.387448 4.363638 2.457548 4.268137 13 C 3.221045 3.513397 4.020442 3.414895 2.149226 14 H 4.032679 4.155160 4.941231 4.268528 2.460190 15 H 2.891889 3.757606 3.223689 3.726828 1.822740 16 H 2.505694 3.112698 2.500180 1.829029 3.745504 11 12 13 14 15 11 C 0.000000 12 H 1.089566 0.000000 13 C 1.401003 2.138859 0.000000 14 H 2.139250 2.419082 1.088955 0.000000 15 H 2.747755 3.820702 2.146566 3.084392 0.000000 16 H 2.140904 3.077367 2.749062 3.820753 2.113632 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221884 -1.442142 0.505719 2 6 0 0.686630 1.389797 0.478714 3 6 0 -1.630756 -0.513526 -0.234941 4 1 0 -1.585257 -1.046863 -1.178359 5 1 0 -2.184375 -1.022681 0.549514 6 6 0 -1.511044 0.865075 -0.216070 7 1 0 -1.338314 1.399503 -1.143534 8 1 0 -1.970833 1.446115 0.577777 9 1 0 0.775467 2.464612 0.343329 10 1 0 0.025716 -2.510261 0.443373 11 6 0 1.412873 0.519832 -0.307720 12 1 0 2.015956 0.927219 -1.118571 13 6 0 1.204949 -0.865374 -0.279764 14 1 0 1.669373 -1.466196 -1.060242 15 1 0 -0.055556 -0.994796 1.452899 16 1 0 0.340607 1.081371 1.458178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3636873 3.4369415 2.2557102 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0810946602 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.26D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\ts_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999020 0.003700 -0.003301 0.043993 Ang= 5.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543170849 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0102 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 -0.001399432 -0.000720557 0.000701987 2 6 -0.000384046 0.000283227 -0.001612365 3 6 0.000421324 -0.001909133 -0.001656477 4 1 -0.000142884 0.000089487 0.000310782 5 1 0.000610328 0.000920140 -0.001531098 6 6 0.001860949 0.001597935 0.000270971 7 1 -0.000784956 0.000455158 0.000007264 8 1 -0.001781356 -0.000152281 0.002073370 9 1 0.000107084 -0.000068509 0.000329038 10 1 0.000557370 0.000492480 0.000229627 11 6 -0.000728224 0.005658058 0.000574548 12 1 -0.000031953 0.000039951 -0.000134440 13 6 0.002307455 -0.005472512 0.000809931 14 1 -0.000140715 -0.000390408 0.000139347 15 1 -0.000816163 -0.001051483 0.001751360 16 1 0.000345221 0.000228445 -0.002263845 ------------------------------------------------------------------- Cartesian Forces: Max 0.005658058 RMS 0.001516176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006057037 RMS 0.001007447 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06716 0.00092 0.00737 0.00950 0.01198 Eigenvalues --- 0.01534 0.01702 0.02395 0.02669 0.02806 Eigenvalues --- 0.03374 0.03546 0.03810 0.04198 0.04538 Eigenvalues --- 0.04662 0.04958 0.05073 0.05620 0.06195 Eigenvalues --- 0.07757 0.07912 0.09175 0.10322 0.10439 Eigenvalues --- 0.11673 0.17384 0.17546 0.28102 0.28793 Eigenvalues --- 0.28954 0.29242 0.29341 0.29542 0.29645 Eigenvalues --- 0.29770 0.30491 0.32288 0.39630 0.39651 Eigenvalues --- 0.39991 0.81306 Eigenvectors required to have negative eigenvalues: R5 R1 D36 R15 D38 1 -0.69105 -0.48973 -0.19700 -0.18745 0.15647 D29 D33 D30 R7 D15 1 0.13058 -0.12653 0.11530 0.11422 -0.11153 RFO step: Lambda0=1.592252210D-05 Lambda=-1.45000654D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04698926 RMS(Int)= 0.00083943 Iteration 2 RMS(Cart)= 0.00099602 RMS(Int)= 0.00031065 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00031065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15876 0.00337 0.00000 0.18726 0.18729 4.34605 R2 2.05559 -0.00023 0.00000 -0.00122 -0.00122 2.05437 R3 2.61579 0.00031 0.00000 -0.00601 -0.00606 2.60973 R4 2.04775 -0.00003 0.00000 0.00000 0.00000 2.04775 R5 4.46705 -0.00245 0.00000 -0.15846 -0.15848 4.30857 R6 2.05403 -0.00010 0.00000 0.00054 0.00054 2.05457 R7 2.60669 0.00141 0.00000 0.00397 0.00400 2.61069 R8 2.04772 0.00049 0.00000 0.00056 0.00056 2.04828 R9 2.04977 -0.00009 0.00000 -0.00084 -0.00084 2.04893 R10 2.05373 -0.00014 0.00000 -0.00113 -0.00113 2.05260 R11 2.61522 0.00195 0.00000 -0.00417 -0.00415 2.61108 R12 2.04897 -0.00013 0.00000 0.00005 0.00005 2.04902 R13 2.05208 0.00020 0.00000 0.00070 0.00070 2.05278 R14 2.05898 -0.00007 0.00000 -0.00110 -0.00110 2.05788 R15 2.64751 0.00606 0.00000 0.01013 0.01010 2.65762 R16 2.05783 0.00006 0.00000 -0.00007 -0.00007 2.05776 A1 1.81649 0.00020 0.00000 0.01466 0.01502 1.83151 A2 1.80397 -0.00038 0.00000 -0.02605 -0.02628 1.77769 A3 1.47510 0.00131 0.00000 -0.02062 -0.02076 1.45434 A4 2.09983 -0.00017 0.00000 0.00345 0.00322 2.10305 A5 1.99247 0.00006 0.00000 0.00759 0.00758 2.00005 A6 2.10113 -0.00035 0.00000 0.00370 0.00337 2.10450 A7 1.83265 0.00027 0.00000 -0.01078 -0.01037 1.82228 A8 1.75372 0.00007 0.00000 0.02821 0.02805 1.78177 A9 1.47627 -0.00133 0.00000 -0.00807 -0.00848 1.46779 A10 2.10552 -0.00043 0.00000 -0.00808 -0.00830 2.09722 A11 2.00439 -0.00009 0.00000 -0.00577 -0.00582 1.99857 A12 2.09895 0.00095 0.00000 0.00986 0.01012 2.10907 A13 1.62075 0.00007 0.00000 -0.02343 -0.02353 1.59722 A14 1.55902 0.00120 0.00000 0.02441 0.02479 1.58381 A15 1.92083 -0.00060 0.00000 -0.02719 -0.02792 1.89291 A16 2.00293 0.00014 0.00000 0.01053 0.01061 2.01354 A17 2.09213 -0.00003 0.00000 -0.00269 -0.00316 2.08897 A18 2.09546 -0.00037 0.00000 0.00561 0.00556 2.10102 A19 1.88132 0.00144 0.00000 0.03221 0.03144 1.91276 A20 1.56469 -0.00075 0.00000 0.01219 0.01209 1.57679 A21 1.63084 -0.00187 0.00000 -0.04463 -0.04425 1.58659 A22 2.08646 0.00049 0.00000 0.00470 0.00456 2.09102 A23 2.10175 0.00010 0.00000 0.00326 0.00342 2.10517 A24 2.01422 -0.00015 0.00000 -0.00908 -0.00906 2.00516 A25 2.07133 -0.00030 0.00000 0.00019 -0.00014 2.07119 A26 2.13419 0.00003 0.00000 -0.00283 -0.00211 2.13208 A27 2.05633 0.00022 0.00000 0.00257 0.00213 2.05846 A28 2.12786 -0.00070 0.00000 0.00177 0.00232 2.13019 A29 2.07111 0.00028 0.00000 0.00162 0.00120 2.07231 A30 2.05774 0.00042 0.00000 0.00198 0.00152 2.05926 D1 -0.98295 0.00021 0.00000 0.03748 0.03771 -0.94524 D2 1.01994 0.00041 0.00000 0.04900 0.04895 1.06889 D3 -3.13504 0.00039 0.00000 0.05960 0.05904 -3.07600 D4 1.22430 -0.00006 0.00000 0.03575 0.03562 1.25992 D5 -3.05599 0.00013 0.00000 0.04727 0.04685 -3.00914 D6 -0.92778 0.00011 0.00000 0.05787 0.05695 -0.87084 D7 -2.96508 -0.00015 0.00000 0.03437 0.03483 -2.93026 D8 -0.96219 0.00005 0.00000 0.04588 0.04606 -0.91613 D9 1.16602 0.00002 0.00000 0.05649 0.05616 1.22217 D10 1.03566 -0.00011 0.00000 -0.01779 -0.01830 1.01736 D11 -1.85551 -0.00018 0.00000 -0.04301 -0.04324 -1.89875 D12 3.04920 -0.00023 0.00000 -0.01699 -0.01734 3.03186 D13 0.15804 -0.00030 0.00000 -0.04221 -0.04228 0.11576 D14 -0.56055 -0.00135 0.00000 0.02117 0.02099 -0.53956 D15 2.83147 -0.00142 0.00000 -0.00405 -0.00395 2.82752 D16 3.00631 0.00021 0.00000 0.05083 0.05139 3.05770 D17 0.89342 -0.00030 0.00000 0.03529 0.03517 0.92858 D18 -1.12127 -0.00007 0.00000 0.04459 0.04452 -1.07675 D19 0.80925 0.00054 0.00000 0.05130 0.05210 0.86135 D20 -1.30364 0.00003 0.00000 0.03577 0.03587 -1.26777 D21 2.96486 0.00027 0.00000 0.04507 0.04522 3.01008 D22 -1.28197 -0.00021 0.00000 0.04265 0.04322 -1.23875 D23 2.88832 -0.00072 0.00000 0.02711 0.02700 2.91531 D24 0.87363 -0.00049 0.00000 0.03641 0.03635 0.90998 D25 1.91555 0.00007 0.00000 -0.01543 -0.01515 1.90040 D26 -1.00063 0.00025 0.00000 -0.01538 -0.01485 -1.01548 D27 -0.08379 -0.00012 0.00000 -0.01883 -0.01872 -0.10251 D28 -2.99997 0.00006 0.00000 -0.01878 -0.01842 -3.01839 D29 -2.80003 -0.00127 0.00000 -0.00664 -0.00656 -2.80659 D30 0.56697 -0.00108 0.00000 -0.00659 -0.00626 0.56071 D31 0.06256 -0.00064 0.00000 -0.05795 -0.05789 0.00467 D32 1.80878 -0.00044 0.00000 -0.02062 -0.02048 1.78830 D33 -1.77283 0.00066 0.00000 -0.02574 -0.02551 -1.79834 D34 -1.78264 -0.00030 0.00000 -0.00764 -0.00770 -1.79034 D35 -0.03642 -0.00010 0.00000 0.02969 0.02971 -0.00671 D36 2.66516 0.00100 0.00000 0.02457 0.02468 2.68984 D37 1.83145 0.00029 0.00000 -0.04262 -0.04283 1.78862 D38 -2.70552 0.00049 0.00000 -0.00529 -0.00542 -2.71093 D39 -0.00394 0.00159 0.00000 -0.01041 -0.01045 -0.01439 D40 0.04166 -0.00087 0.00000 -0.04411 -0.04402 -0.00236 D41 2.93466 -0.00082 0.00000 -0.01912 -0.01930 2.91536 D42 -2.87636 -0.00062 0.00000 -0.04378 -0.04345 -2.91981 D43 0.01664 -0.00057 0.00000 -0.01879 -0.01873 -0.00209 Item Value Threshold Converged? Maximum Force 0.006057 0.000450 NO RMS Force 0.001007 0.000300 NO Maximum Displacement 0.131119 0.001800 NO RMS Displacement 0.047020 0.001200 NO Predicted change in Energy=-8.066146D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087006 -1.533444 0.340437 2 6 0 0.118493 1.173035 0.333267 3 6 0 1.730647 -0.507998 -1.614918 4 1 0 2.777086 -0.697298 -1.403428 5 1 0 1.227930 -1.273756 -2.198610 6 6 0 1.254384 0.789017 -1.605974 7 1 0 1.927609 1.608853 -1.381622 8 1 0 0.381124 1.061776 -2.191662 9 1 0 -0.139464 2.228386 0.291278 10 1 0 1.545484 -2.518502 0.304356 11 6 0 1.007706 0.713163 1.285322 12 1 0 1.512866 1.438119 1.921826 13 6 0 1.482832 -0.610494 1.288424 14 1 0 2.333944 -0.846416 1.925363 15 1 0 0.100152 -1.478760 -0.103823 16 1 0 -0.622337 0.511450 -0.100697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874560 0.000000 3 C 2.299832 3.036502 0.000000 4 H 2.568381 3.685427 1.084249 0.000000 5 H 2.556180 3.691617 1.086188 1.834258 0.000000 6 C 3.034857 2.279994 1.381722 2.137470 2.146380 7 H 3.680507 2.530550 2.138757 2.457726 3.076760 8 H 3.693909 2.540988 2.148962 3.075108 2.484318 9 H 3.957020 1.087231 3.823441 4.465190 4.509357 10 H 1.087127 3.957852 2.785682 2.783911 2.813374 11 C 2.438511 1.381518 3.228819 3.514183 4.016731 12 H 3.392983 2.130274 4.042693 4.149165 4.940997 13 C 1.381011 2.440230 2.915701 2.988092 3.558693 14 H 2.130459 3.394286 3.607227 3.361467 4.291042 15 H 1.083622 2.687639 2.425758 3.076627 2.387895 16 H 2.701489 1.083904 2.978032 3.835917 3.318386 6 7 8 9 10 6 C 0.000000 7 H 1.084296 0.000000 8 H 1.086283 1.829502 0.000000 9 H 2.759377 2.730422 2.792308 0.000000 10 H 3.830638 4.474774 4.517105 5.037080 0.000000 11 C 2.902791 2.959911 3.550148 2.144767 3.419819 12 H 3.596321 3.333756 4.282903 2.452225 4.274591 13 C 3.223097 3.500353 4.015127 3.418389 2.147745 14 H 4.038618 4.138792 4.940101 4.271111 2.458700 15 H 2.954915 3.808638 3.300355 3.735833 1.826652 16 H 2.421773 3.057333 2.383679 1.826110 3.747550 11 12 13 14 15 11 C 0.000000 12 H 1.088984 0.000000 13 C 1.406350 2.144509 0.000000 14 H 2.144958 2.427608 1.088919 0.000000 15 H 2.749164 3.821936 2.145702 3.083388 0.000000 16 H 2.149134 3.083571 2.760462 3.832534 2.117295 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.466867 -1.436179 0.493678 2 6 0 0.445597 1.438301 0.490928 3 6 0 -1.587733 -0.698550 -0.230028 4 1 0 -1.479878 -1.229995 -1.168926 5 1 0 -2.081680 -1.251608 0.563665 6 6 0 -1.584347 0.683141 -0.221416 7 1 0 -1.467711 1.227641 -1.151800 8 1 0 -2.085821 1.232698 0.570115 9 1 0 0.385738 2.518444 0.382397 10 1 0 0.424990 -2.518452 0.399997 11 6 0 1.317412 0.709024 -0.294365 12 1 0 1.865324 1.223116 -1.082648 13 6 0 1.327258 -0.697292 -0.294335 14 1 0 1.880404 -1.204445 -1.083366 15 1 0 0.127257 -1.052677 1.448575 16 1 0 0.121046 1.064599 1.455220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3410586 3.4323847 2.2466097 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7934665245 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.27D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\ts_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997722 -0.006842 0.000461 -0.067107 Ang= -7.74 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543875885 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0102 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 -0.000246358 0.000021410 0.001127063 2 6 -0.000477212 -0.000010128 0.001532932 3 6 0.000711948 0.000664114 -0.001534082 4 1 -0.000324206 -0.000878470 0.000714667 5 1 -0.000228577 -0.000088236 0.000273212 6 6 0.001627179 0.001777903 -0.001872144 7 1 0.000029490 0.000012109 -0.000227538 8 1 -0.000596336 -0.000746264 0.000458408 9 1 0.000076425 0.000035711 0.000104154 10 1 0.000482715 0.000248740 0.000018215 11 6 -0.001781101 0.002712809 -0.000021564 12 1 0.000332349 0.000166799 -0.000310291 13 6 0.000286053 -0.003480110 -0.000430636 14 1 0.000109533 -0.000026141 0.000014936 15 1 -0.000055211 -0.000425116 0.000065782 16 1 0.000053309 0.000014871 0.000086885 ------------------------------------------------------------------- Cartesian Forces: Max 0.003480110 RMS 0.000945291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003025525 RMS 0.000464596 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05260 0.00148 0.00861 0.01040 0.01216 Eigenvalues --- 0.01425 0.01889 0.02336 0.02697 0.02803 Eigenvalues --- 0.03383 0.03508 0.03829 0.04042 0.04506 Eigenvalues --- 0.04775 0.04923 0.04991 0.05756 0.06201 Eigenvalues --- 0.07655 0.07913 0.09167 0.10376 0.10437 Eigenvalues --- 0.11725 0.17513 0.17535 0.28102 0.28793 Eigenvalues --- 0.28954 0.29308 0.29342 0.29555 0.29664 Eigenvalues --- 0.29771 0.30706 0.32306 0.39647 0.39865 Eigenvalues --- 0.40502 0.81489 Eigenvectors required to have negative eigenvalues: R5 R1 D38 R15 D15 1 0.63837 0.58438 -0.19447 0.15442 0.13486 D36 D29 D14 R7 D37 1 0.13408 -0.10770 0.10753 -0.10507 -0.10240 RFO step: Lambda0=1.151536612D-04 Lambda=-1.58667120D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01087942 RMS(Int)= 0.00011123 Iteration 2 RMS(Cart)= 0.00010889 RMS(Int)= 0.00003244 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34605 0.00098 0.00000 -0.03956 -0.03957 4.30649 R2 2.05437 -0.00002 0.00000 0.00022 0.00022 2.05459 R3 2.60973 -0.00087 0.00000 0.00274 0.00275 2.61248 R4 2.04775 0.00000 0.00000 0.00062 0.00062 2.04837 R5 4.30857 0.00177 0.00000 -0.01797 -0.01796 4.29060 R6 2.05457 0.00001 0.00000 -0.00005 -0.00005 2.05452 R7 2.61069 -0.00055 0.00000 0.00212 0.00211 2.61280 R8 2.04828 -0.00008 0.00000 0.00015 0.00015 2.04843 R9 2.04893 -0.00002 0.00000 -0.00036 -0.00036 2.04857 R10 2.05260 0.00002 0.00000 0.00013 0.00013 2.05273 R11 2.61108 0.00095 0.00000 0.00348 0.00349 2.61456 R12 2.04902 -0.00002 0.00000 -0.00023 -0.00023 2.04880 R13 2.05278 0.00005 0.00000 -0.00011 -0.00011 2.05266 R14 2.05788 0.00008 0.00000 -0.00016 -0.00016 2.05773 R15 2.65762 0.00303 0.00000 0.00173 0.00173 2.65934 R16 2.05776 0.00010 0.00000 0.00015 0.00015 2.05791 A1 1.83151 -0.00007 0.00000 -0.00650 -0.00650 1.82501 A2 1.77769 -0.00013 0.00000 0.00448 0.00444 1.78213 A3 1.45434 0.00019 0.00000 0.01874 0.01869 1.47303 A4 2.10305 -0.00005 0.00000 -0.00833 -0.00835 2.09470 A5 2.00005 0.00001 0.00000 -0.00186 -0.00185 1.99820 A6 2.10450 0.00006 0.00000 0.00427 0.00415 2.10865 A7 1.82228 -0.00009 0.00000 0.00190 0.00189 1.82418 A8 1.78177 0.00001 0.00000 0.00489 0.00490 1.78666 A9 1.46779 0.00015 0.00000 0.00418 0.00420 1.47199 A10 2.09722 0.00004 0.00000 -0.00237 -0.00237 2.09485 A11 1.99857 0.00005 0.00000 -0.00004 -0.00006 1.99851 A12 2.10907 -0.00012 0.00000 -0.00220 -0.00225 2.10682 A13 1.59722 -0.00073 0.00000 -0.01038 -0.01045 1.58677 A14 1.58381 -0.00048 0.00000 -0.00239 -0.00237 1.58144 A15 1.89291 0.00063 0.00000 0.01430 0.01429 1.90720 A16 2.01354 -0.00016 0.00000 -0.00619 -0.00622 2.00732 A17 2.08897 0.00036 0.00000 0.00706 0.00709 2.09605 A18 2.10102 0.00001 0.00000 -0.00236 -0.00237 2.09865 A19 1.91276 -0.00054 0.00000 -0.01089 -0.01090 1.90185 A20 1.57679 0.00029 0.00000 0.01882 0.01884 1.59562 A21 1.58659 0.00006 0.00000 0.00404 0.00393 1.59052 A22 2.09102 0.00015 0.00000 -0.00120 -0.00118 2.08984 A23 2.10517 -0.00025 0.00000 -0.01025 -0.01025 2.09492 A24 2.00516 0.00021 0.00000 0.00755 0.00746 2.01262 A25 2.07119 -0.00010 0.00000 -0.00082 -0.00081 2.07038 A26 2.13208 -0.00003 0.00000 -0.00238 -0.00245 2.12963 A27 2.05846 0.00008 0.00000 0.00140 0.00142 2.05988 A28 2.13019 0.00000 0.00000 -0.00008 -0.00011 2.13007 A29 2.07231 -0.00002 0.00000 -0.00118 -0.00117 2.07114 A30 2.05926 -0.00001 0.00000 0.00006 0.00006 2.05932 D1 -0.94524 0.00039 0.00000 0.02892 0.02888 -0.91636 D2 1.06889 0.00019 0.00000 0.02236 0.02235 1.09124 D3 -3.07600 0.00015 0.00000 0.02211 0.02213 -3.05387 D4 1.25992 0.00024 0.00000 0.01870 0.01864 1.27856 D5 -3.00914 0.00004 0.00000 0.01214 0.01211 -2.99703 D6 -0.87084 0.00000 0.00000 0.01189 0.01188 -0.85895 D7 -2.93026 0.00034 0.00000 0.02628 0.02630 -2.90396 D8 -0.91613 0.00014 0.00000 0.01972 0.01976 -0.89637 D9 1.22217 0.00010 0.00000 0.01947 0.01954 1.24171 D10 1.01736 -0.00008 0.00000 -0.00881 -0.00880 1.00856 D11 -1.89875 0.00009 0.00000 -0.00258 -0.00257 -1.90132 D12 3.03186 -0.00029 0.00000 -0.01795 -0.01795 3.01391 D13 0.11576 -0.00012 0.00000 -0.01172 -0.01173 0.10403 D14 -0.53956 -0.00024 0.00000 -0.03440 -0.03441 -0.57397 D15 2.82752 -0.00007 0.00000 -0.02817 -0.02818 2.79934 D16 3.05770 0.00007 0.00000 0.00766 0.00763 3.06534 D17 0.92858 -0.00009 0.00000 0.00350 0.00354 0.93213 D18 -1.07675 -0.00031 0.00000 -0.00449 -0.00453 -1.08128 D19 0.86135 0.00007 0.00000 0.00717 0.00712 0.86847 D20 -1.26777 -0.00009 0.00000 0.00300 0.00303 -1.26474 D21 3.01008 -0.00031 0.00000 -0.00498 -0.00504 3.00505 D22 -1.23875 0.00015 0.00000 0.00861 0.00857 -1.23018 D23 2.91531 -0.00001 0.00000 0.00444 0.00448 2.91980 D24 0.90998 -0.00022 0.00000 -0.00355 -0.00359 0.90639 D25 1.90040 -0.00030 0.00000 -0.00690 -0.00691 1.89349 D26 -1.01548 -0.00009 0.00000 0.00226 0.00224 -1.01324 D27 -0.10251 -0.00021 0.00000 -0.01172 -0.01172 -0.11423 D28 -3.01839 0.00001 0.00000 -0.00256 -0.00257 -3.02096 D29 -2.80659 -0.00014 0.00000 0.00050 0.00049 -2.80610 D30 0.56071 0.00007 0.00000 0.00966 0.00964 0.57035 D31 0.00467 -0.00006 0.00000 -0.00946 -0.00945 -0.00478 D32 1.78830 0.00001 0.00000 0.00628 0.00629 1.79458 D33 -1.79834 0.00036 0.00000 -0.00186 -0.00188 -1.80022 D34 -1.79034 0.00027 0.00000 -0.00933 -0.00933 -1.79967 D35 -0.00671 0.00034 0.00000 0.00642 0.00640 -0.00031 D36 2.68984 0.00068 0.00000 -0.00172 -0.00177 2.68807 D37 1.78862 -0.00023 0.00000 -0.00394 -0.00393 1.78469 D38 -2.71093 -0.00016 0.00000 0.01180 0.01180 -2.69913 D39 -0.01439 0.00019 0.00000 0.00366 0.00363 -0.01075 D40 -0.00236 -0.00005 0.00000 -0.00006 -0.00008 -0.00243 D41 2.91536 -0.00021 0.00000 -0.00640 -0.00641 2.90895 D42 -2.91981 0.00019 0.00000 0.00930 0.00929 -2.91052 D43 -0.00209 0.00002 0.00000 0.00296 0.00295 0.00086 Item Value Threshold Converged? Maximum Force 0.003026 0.000450 NO RMS Force 0.000465 0.000300 NO Maximum Displacement 0.043025 0.001800 NO RMS Displacement 0.010874 0.001200 NO Predicted change in Energy=-2.229834D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091820 -1.531341 0.331997 2 6 0 0.120755 1.173461 0.327479 3 6 0 1.721326 -0.506151 -1.603479 4 1 0 2.764754 -0.711909 -1.393480 5 1 0 1.211311 -1.267765 -2.186387 6 6 0 1.257223 0.797254 -1.601776 7 1 0 1.941027 1.611343 -1.389386 8 1 0 0.385800 1.064776 -2.192481 9 1 0 -0.139501 2.228362 0.289206 10 1 0 1.568252 -2.507806 0.291677 11 6 0 1.004276 0.713174 1.286228 12 1 0 1.508961 1.439053 1.921918 13 6 0 1.480739 -0.610976 1.287447 14 1 0 2.331420 -0.847470 1.924888 15 1 0 0.097572 -1.498394 -0.098504 16 1 0 -0.620275 0.511522 -0.105806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.873837 0.000000 3 C 2.278895 3.018530 0.000000 4 H 2.539183 3.675194 1.084056 0.000000 5 H 2.534958 3.669935 1.086256 1.830537 0.000000 6 C 3.031368 2.270488 1.383568 2.143271 2.146668 7 H 3.682496 2.540228 2.139600 2.464962 3.075217 8 H 3.689347 2.536190 2.144380 3.074807 2.474320 9 H 3.956431 1.087205 3.810840 4.462210 4.491788 10 H 1.087243 3.955787 2.760737 2.737995 2.793906 11 C 2.440506 1.382633 3.217347 3.508700 4.003254 12 H 3.394863 2.130702 4.032040 4.146748 4.928857 13 C 1.382466 2.440351 2.902814 2.974265 3.545629 14 H 2.131100 3.394542 3.596956 3.349287 4.281808 15 H 1.083949 2.705699 2.426123 3.067472 2.377575 16 H 2.701153 1.083985 2.960030 3.822735 3.293841 6 7 8 9 10 6 C 0.000000 7 H 1.084177 0.000000 8 H 1.086222 1.833693 0.000000 9 H 2.752221 2.743535 2.790815 0.000000 10 H 3.821692 4.464563 4.509166 5.034651 0.000000 11 C 2.900279 2.973738 3.550712 2.144311 3.417882 12 H 3.590501 3.343815 4.281338 2.450751 4.270703 13 C 3.221907 3.509416 4.014591 3.418114 2.144103 14 H 4.036878 4.145187 4.939115 4.271024 2.450821 15 H 2.979030 3.838641 3.322297 3.754361 1.825939 16 H 2.417554 3.068786 2.381699 1.826120 3.750198 11 12 13 14 15 11 C 0.000000 12 H 1.088902 0.000000 13 C 1.407264 2.146153 0.000000 14 H 2.145882 2.429946 1.088999 0.000000 15 H 2.762359 3.834412 2.149772 3.083488 0.000000 16 H 2.148857 3.083118 2.759604 3.831851 2.134273 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.471596 -1.433250 0.488093 2 6 0 0.424466 1.440198 0.491589 3 6 0 -1.568306 -0.710515 -0.225918 4 1 0 -1.454402 -1.254145 -1.156869 5 1 0 -2.056258 -1.263130 0.571874 6 6 0 -1.587551 0.672917 -0.228263 7 1 0 -1.488008 1.210576 -1.164454 8 1 0 -2.100289 1.210786 0.563997 9 1 0 0.357839 2.520233 0.386234 10 1 0 0.434212 -2.513823 0.373806 11 6 0 1.311672 0.722340 -0.288935 12 1 0 1.854463 1.243922 -1.075725 13 6 0 1.333651 -0.684750 -0.291537 14 1 0 1.893304 -1.185710 -1.080047 15 1 0 0.142644 -1.072132 1.455734 16 1 0 0.103324 1.061778 1.455274 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3438212 3.4544016 2.2544169 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9954532776 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\ts_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000594 0.000954 -0.004714 Ang= -0.56 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543879153 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0102 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 0.000112993 -0.000151622 0.000187431 2 6 -0.000254508 0.000063813 0.000143058 3 6 0.000893939 -0.001857500 -0.000514914 4 1 0.000082989 0.000064365 0.000115843 5 1 -0.000214189 0.000170201 -0.000134594 6 6 0.000427158 0.000958781 -0.000303390 7 1 -0.000326564 0.000369674 -0.000097904 8 1 -0.000219387 0.000134925 0.000329477 9 1 0.000013169 0.000070563 -0.000056741 10 1 -0.000013073 -0.000064556 0.000010191 11 6 -0.000468478 0.000273801 0.000072609 12 1 0.000191757 -0.000026260 0.000047782 13 6 -0.000315949 -0.000369375 0.000090463 14 1 0.000207710 0.000131202 -0.000141766 15 1 -0.000001930 0.000154485 0.000030171 16 1 -0.000115637 0.000077503 0.000222284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001857500 RMS 0.000386880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001639349 RMS 0.000226439 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04592 -0.00018 0.00535 0.01009 0.01220 Eigenvalues --- 0.01332 0.01828 0.02570 0.02694 0.02845 Eigenvalues --- 0.03407 0.03555 0.03914 0.04147 0.04535 Eigenvalues --- 0.04809 0.04997 0.05016 0.05786 0.06197 Eigenvalues --- 0.07633 0.07916 0.09166 0.10358 0.10428 Eigenvalues --- 0.11772 0.17538 0.17567 0.28102 0.28793 Eigenvalues --- 0.28955 0.29311 0.29342 0.29555 0.29666 Eigenvalues --- 0.29771 0.30714 0.32310 0.39647 0.39864 Eigenvalues --- 0.40486 0.81736 Eigenvectors required to have negative eigenvalues: R5 R1 D38 R15 D36 1 0.61772 0.57662 -0.21779 0.14849 0.14446 D15 D29 D37 D32 R7 1 0.12795 -0.12045 -0.11006 -0.10691 -0.10567 RFO step: Lambda0=5.528448499D-06 Lambda=-3.36796363D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09220275 RMS(Int)= 0.01823638 Iteration 2 RMS(Cart)= 0.01698838 RMS(Int)= 0.00194214 Iteration 3 RMS(Cart)= 0.00027632 RMS(Int)= 0.00192130 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00192130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30649 0.00032 0.00000 -0.08328 -0.08438 4.22211 R2 2.05459 0.00005 0.00000 0.00315 0.00315 2.05774 R3 2.61248 0.00004 0.00000 0.01012 0.01045 2.62293 R4 2.04837 -0.00001 0.00000 0.00290 0.00290 2.05126 R5 4.29060 0.00045 0.00000 -0.03971 -0.03859 4.25201 R6 2.05452 0.00007 0.00000 0.00331 0.00331 2.05783 R7 2.61280 0.00001 0.00000 0.00680 0.00656 2.61936 R8 2.04843 -0.00006 0.00000 0.00243 0.00243 2.05086 R9 2.04857 0.00009 0.00000 0.00106 0.00106 2.04963 R10 2.05273 0.00005 0.00000 0.00055 0.00055 2.05328 R11 2.61456 0.00164 0.00000 0.02203 0.02180 2.63636 R12 2.04880 0.00005 0.00000 -0.00012 -0.00012 2.04868 R13 2.05266 0.00003 0.00000 -0.00020 -0.00020 2.05247 R14 2.05773 0.00010 0.00000 0.00298 0.00298 2.06071 R15 2.65934 0.00042 0.00000 0.00535 0.00545 2.66480 R16 2.05791 0.00005 0.00000 0.00152 0.00152 2.05943 A1 1.82501 -0.00016 0.00000 -0.02901 -0.02424 1.80077 A2 1.78213 0.00010 0.00000 0.06771 0.06426 1.84639 A3 1.47303 0.00008 0.00000 0.05543 0.05246 1.52549 A4 2.09470 0.00011 0.00000 -0.05475 -0.05577 2.03893 A5 1.99820 0.00004 0.00000 -0.00207 -0.00229 1.99590 A6 2.10865 -0.00017 0.00000 0.01984 0.01711 2.12575 A7 1.82418 -0.00004 0.00000 -0.02041 -0.02001 1.80417 A8 1.78666 -0.00014 0.00000 -0.03406 -0.03727 1.74939 A9 1.47199 0.00024 0.00000 0.12612 0.12613 1.59812 A10 2.09485 0.00011 0.00000 -0.02807 -0.02976 2.06509 A11 1.99851 -0.00004 0.00000 0.00291 0.00209 2.00060 A12 2.10682 -0.00010 0.00000 0.00001 0.00056 2.10739 A13 1.58677 0.00019 0.00000 0.02240 0.02507 1.61184 A14 1.58144 0.00024 0.00000 0.04511 0.04700 1.62844 A15 1.90720 -0.00044 0.00000 -0.03162 -0.03866 1.86854 A16 2.00732 0.00011 0.00000 0.03593 0.03457 2.04190 A17 2.09605 0.00000 0.00000 0.01729 0.01964 2.11569 A18 2.09865 -0.00008 0.00000 -0.06415 -0.06488 2.03377 A19 1.90185 0.00020 0.00000 0.04516 0.03803 1.93988 A20 1.59562 -0.00017 0.00000 0.02020 0.01968 1.61530 A21 1.59052 -0.00029 0.00000 -0.09785 -0.09580 1.49471 A22 2.08984 0.00023 0.00000 0.05649 0.05604 2.14588 A23 2.09492 0.00006 0.00000 -0.02350 -0.02297 2.07194 A24 2.01262 -0.00020 0.00000 -0.02237 -0.02258 1.99004 A25 2.07038 0.00013 0.00000 -0.00296 -0.00498 2.06540 A26 2.12963 0.00004 0.00000 -0.00275 -0.00282 2.12681 A27 2.05988 -0.00018 0.00000 -0.01194 -0.01368 2.04620 A28 2.13007 0.00018 0.00000 0.01402 0.01345 2.14353 A29 2.07114 -0.00007 0.00000 -0.02839 -0.03069 2.04045 A30 2.05932 -0.00012 0.00000 -0.01026 -0.01438 2.04495 D1 -0.91636 -0.00001 0.00000 0.26296 0.26207 -0.65429 D2 1.09124 0.00011 0.00000 0.30035 0.30031 1.39155 D3 -3.05387 0.00002 0.00000 0.24230 0.24013 -2.81374 D4 1.27856 0.00008 0.00000 0.22027 0.21769 1.49625 D5 -2.99703 0.00020 0.00000 0.25766 0.25593 -2.74110 D6 -0.85895 0.00011 0.00000 0.19961 0.19575 -0.66320 D7 -2.90396 -0.00007 0.00000 0.25198 0.25270 -2.65126 D8 -0.89637 0.00005 0.00000 0.28937 0.29094 -0.60542 D9 1.24171 -0.00005 0.00000 0.23131 0.23076 1.47248 D10 1.00856 0.00017 0.00000 -0.04805 -0.05162 0.95695 D11 -1.90132 0.00024 0.00000 0.07757 0.07492 -1.82640 D12 3.01391 0.00009 0.00000 -0.06237 -0.06542 2.94849 D13 0.10403 0.00017 0.00000 0.06324 0.06112 0.16515 D14 -0.57397 0.00004 0.00000 -0.15871 -0.16011 -0.73408 D15 2.79934 0.00012 0.00000 -0.03310 -0.03358 2.76576 D16 3.06534 0.00004 0.00000 0.09818 0.09946 -3.11839 D17 0.93213 -0.00019 0.00000 0.01723 0.01714 0.94927 D18 -1.08128 0.00003 0.00000 0.04254 0.04248 -1.03880 D19 0.86847 0.00000 0.00000 0.15553 0.15696 1.02544 D20 -1.26474 -0.00022 0.00000 0.07457 0.07465 -1.19009 D21 3.00505 0.00000 0.00000 0.09989 0.09999 3.10503 D22 -1.23018 0.00006 0.00000 0.13124 0.13258 -1.09760 D23 2.91980 -0.00017 0.00000 0.05029 0.05026 2.97006 D24 0.90639 0.00005 0.00000 0.07560 0.07560 0.98200 D25 1.89349 -0.00010 0.00000 -0.08077 -0.07993 1.81356 D26 -1.01324 -0.00004 0.00000 0.00839 0.01106 -1.00218 D27 -0.11423 0.00000 0.00000 -0.01541 -0.01582 -0.13005 D28 -3.02096 0.00006 0.00000 0.07375 0.07517 -2.94579 D29 -2.80610 0.00008 0.00000 0.04836 0.04740 -2.75870 D30 0.57035 0.00014 0.00000 0.13752 0.13839 0.70874 D31 -0.00478 -0.00005 0.00000 -0.19519 -0.19658 -0.20136 D32 1.79458 -0.00002 0.00000 -0.11241 -0.11251 1.68207 D33 -1.80022 0.00016 0.00000 -0.09156 -0.09118 -1.89140 D34 -1.79967 0.00001 0.00000 -0.21049 -0.21092 -2.01059 D35 -0.00031 0.00004 0.00000 -0.12771 -0.12685 -0.12716 D36 2.68807 0.00022 0.00000 -0.10686 -0.10552 2.58255 D37 1.78469 -0.00008 0.00000 -0.19116 -0.19290 1.59179 D38 -2.69913 -0.00005 0.00000 -0.10838 -0.10884 -2.80796 D39 -0.01075 0.00012 0.00000 -0.08753 -0.08750 -0.09825 D40 -0.00243 0.00009 0.00000 0.01543 0.01434 0.01190 D41 2.90895 0.00002 0.00000 -0.11170 -0.11456 2.79439 D42 -2.91052 0.00011 0.00000 0.10293 0.10328 -2.80724 D43 0.00086 0.00004 0.00000 -0.02420 -0.02562 -0.02476 Item Value Threshold Converged? Maximum Force 0.001639 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.354389 0.001800 NO RMS Displacement 0.102867 0.001200 NO Predicted change in Energy=-3.154341D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.144173 -1.520875 0.312909 2 6 0 0.072963 1.167477 0.291703 3 6 0 1.692653 -0.556382 -1.626359 4 1 0 2.725618 -0.876907 -1.544898 5 1 0 1.023776 -1.189701 -2.202639 6 6 0 1.343494 0.790641 -1.526691 7 1 0 2.051350 1.564509 -1.252164 8 1 0 0.491382 1.152238 -2.094851 9 1 0 -0.142365 2.233261 0.231997 10 1 0 1.731935 -2.437522 0.309230 11 6 0 0.929966 0.724504 1.286997 12 1 0 1.450225 1.468537 1.891057 13 6 0 1.443974 -0.588595 1.296526 14 1 0 2.341381 -0.767376 1.888443 15 1 0 0.139544 -1.631660 -0.082969 16 1 0 -0.714609 0.524985 -0.088751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.893990 0.000000 3 C 2.234242 3.045332 0.000000 4 H 2.523312 3.819579 1.084615 0.000000 5 H 2.540108 3.561190 1.086548 1.851142 0.000000 6 C 2.960906 2.250069 1.395104 2.165944 2.116808 7 H 3.576594 2.540704 2.183315 2.549676 3.089496 8 H 3.656361 2.423003 2.140541 3.067848 2.404109 9 H 3.969290 1.088957 3.821372 4.588663 4.359358 10 H 1.088907 3.968440 2.699396 2.619296 2.892755 11 C 2.456921 1.386106 3.272614 3.715980 3.981273 12 H 3.394232 2.132000 4.065869 4.351267 4.899636 13 C 1.387994 2.443999 2.933622 3.130403 3.575199 14 H 2.117399 3.382153 3.580392 3.456510 4.318726 15 H 1.085482 2.824886 2.439349 3.065072 2.338845 16 H 2.793197 1.085270 3.054260 3.990091 3.229652 6 7 8 9 10 6 C 0.000000 7 H 1.084112 0.000000 8 H 1.086118 1.820326 0.000000 9 H 2.716968 2.731730 2.642814 0.000000 10 H 3.733969 4.307695 4.494992 5.033407 0.000000 11 C 2.844683 2.900078 3.436889 2.130556 3.405524 12 H 3.485963 3.201625 4.111798 2.423556 4.223605 13 C 3.143714 3.391251 3.929296 3.407721 2.115705 14 H 3.884114 3.922400 4.793125 4.232804 2.377967 15 H 3.066165 3.903527 3.452760 3.887968 1.827277 16 H 2.524685 3.175637 2.423283 1.829904 3.862696 11 12 13 14 15 11 C 0.000000 12 H 1.090479 0.000000 13 C 1.410150 2.141332 0.000000 14 H 2.139985 2.406964 1.089803 0.000000 15 H 2.837795 3.902036 2.166224 3.079211 0.000000 16 H 2.153397 3.081629 2.796164 3.862457 2.319641 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195198 -1.492104 0.445033 2 6 0 0.647898 1.365493 0.511218 3 6 0 -1.695802 -0.462557 -0.151615 4 1 0 -1.830196 -1.110735 -1.010797 5 1 0 -2.210994 -0.742920 0.763022 6 6 0 -1.393680 0.890567 -0.306836 7 1 0 -1.165671 1.337354 -1.267925 8 1 0 -1.762842 1.595758 0.432134 9 1 0 0.740684 2.438364 0.349460 10 1 0 -0.008599 -2.537200 0.217083 11 6 0 1.425652 0.514727 -0.258579 12 1 0 2.005740 0.942245 -1.077035 13 6 0 1.205329 -0.877904 -0.282238 14 1 0 1.609364 -1.431273 -1.129709 15 1 0 -0.029152 -1.204931 1.467515 16 1 0 0.344101 1.084003 1.514354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3206395 3.4982669 2.2650120 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0219050301 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.52D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\ts_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996430 0.003783 -0.001304 0.084328 Ang= 9.69 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540682359 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0105 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 0.001685652 -0.004762136 0.000113291 2 6 0.001739441 0.002577336 0.000121252 3 6 -0.006099523 0.006167174 0.008684286 4 1 -0.000755893 -0.000110368 0.000583320 5 1 0.004062156 -0.002695970 -0.001286567 6 6 -0.009426834 0.001974455 0.000074906 7 1 0.003231808 -0.002521254 -0.000792356 8 1 0.001171481 0.000310532 -0.002102354 9 1 -0.001876350 -0.001004546 -0.000701008 10 1 -0.002788255 -0.001314447 -0.001587372 11 6 0.007060463 -0.008338016 -0.000394805 12 1 -0.001403823 -0.000662496 0.000760506 13 6 0.002555488 0.009167740 -0.002250547 14 1 -0.001803861 0.000147557 0.002609439 15 1 0.000411873 0.002265378 -0.000574859 16 1 0.002236178 -0.001200941 -0.003257133 ------------------------------------------------------------------- Cartesian Forces: Max 0.009426834 RMS 0.003524548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007170802 RMS 0.001884814 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04602 0.00015 0.00912 0.01063 0.01217 Eigenvalues --- 0.01370 0.01871 0.02629 0.02705 0.02894 Eigenvalues --- 0.03441 0.03577 0.04042 0.04188 0.04592 Eigenvalues --- 0.04870 0.04997 0.05044 0.05816 0.06214 Eigenvalues --- 0.07624 0.07920 0.09171 0.10014 0.10238 Eigenvalues --- 0.11814 0.17497 0.17888 0.28102 0.28794 Eigenvalues --- 0.28956 0.29325 0.29341 0.29559 0.29672 Eigenvalues --- 0.29771 0.30747 0.32284 0.39647 0.39856 Eigenvalues --- 0.40408 0.81677 Eigenvectors required to have negative eigenvalues: R5 R1 D38 D36 R15 1 -0.61579 -0.58154 0.19948 -0.15821 -0.14627 D15 D29 D30 D14 A14 1 -0.13142 0.12306 0.11786 -0.11494 0.10091 RFO step: Lambda0=8.558290531D-04 Lambda=-5.52224598D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04924425 RMS(Int)= 0.00226037 Iteration 2 RMS(Cart)= 0.00216312 RMS(Int)= 0.00093494 Iteration 3 RMS(Cart)= 0.00000536 RMS(Int)= 0.00093493 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22211 -0.00293 0.00000 0.13959 0.13919 4.36129 R2 2.05774 -0.00039 0.00000 -0.00320 -0.00320 2.05453 R3 2.62293 0.00210 0.00000 -0.01162 -0.01177 2.61116 R4 2.05126 -0.00040 0.00000 -0.00279 -0.00279 2.04848 R5 4.25201 -0.00475 0.00000 0.01904 0.01952 4.27153 R6 2.05783 -0.00057 0.00000 -0.00322 -0.00322 2.05461 R7 2.61936 0.00353 0.00000 -0.00587 -0.00583 2.61354 R8 2.05086 0.00023 0.00000 -0.00178 -0.00178 2.04908 R9 2.04963 -0.00064 0.00000 -0.00205 -0.00205 2.04758 R10 2.05328 -0.00025 0.00000 0.00048 0.00048 2.05376 R11 2.63636 -0.00256 0.00000 -0.01930 -0.01921 2.61716 R12 2.04868 0.00011 0.00000 0.00156 0.00156 2.05024 R13 2.05247 0.00028 0.00000 -0.00043 -0.00043 2.05203 R14 2.06071 -0.00070 0.00000 -0.00285 -0.00285 2.05785 R15 2.66480 -0.00717 0.00000 -0.00391 -0.00402 2.66078 R16 2.05943 -0.00010 0.00000 -0.00060 -0.00060 2.05883 A1 1.80077 0.00157 0.00000 0.02236 0.02342 1.82419 A2 1.84639 -0.00155 0.00000 -0.05144 -0.05086 1.79553 A3 1.52549 -0.00157 0.00000 -0.06380 -0.06561 1.45988 A4 2.03893 0.00130 0.00000 0.04677 0.04597 2.08490 A5 1.99590 -0.00051 0.00000 0.00442 0.00408 1.99998 A6 2.12575 -0.00005 0.00000 -0.00482 -0.00854 2.11721 A7 1.80417 -0.00036 0.00000 0.01193 0.01101 1.81518 A8 1.74939 0.00183 0.00000 0.02902 0.02845 1.77785 A9 1.59812 -0.00319 0.00000 -0.10802 -0.10776 1.49035 A10 2.06509 0.00072 0.00000 0.02661 0.02535 2.09044 A11 2.00060 -0.00010 0.00000 -0.00268 -0.00379 1.99681 A12 2.10739 0.00013 0.00000 0.00645 0.00644 2.11383 A13 1.61184 -0.00271 0.00000 -0.05958 -0.05929 1.55256 A14 1.62844 -0.00158 0.00000 -0.03708 -0.03841 1.59003 A15 1.86854 0.00509 0.00000 0.04725 0.04660 1.91514 A16 2.04190 -0.00129 0.00000 -0.03246 -0.03455 2.00734 A17 2.11569 -0.00009 0.00000 0.00193 0.00288 2.11857 A18 2.03377 0.00086 0.00000 0.04951 0.04931 2.08307 A19 1.93988 -0.00468 0.00000 -0.05170 -0.05192 1.88796 A20 1.61530 0.00353 0.00000 0.02888 0.02651 1.64181 A21 1.49471 0.00319 0.00000 0.05132 0.05173 1.54644 A22 2.14588 -0.00222 0.00000 -0.04955 -0.04943 2.09645 A23 2.07194 0.00065 0.00000 0.01977 0.02052 2.09246 A24 1.99004 0.00110 0.00000 0.02456 0.02347 2.01352 A25 2.06540 -0.00078 0.00000 0.00299 0.00156 2.06696 A26 2.12681 0.00132 0.00000 0.00755 0.00792 2.13474 A27 2.04620 -0.00010 0.00000 0.00878 0.00765 2.05385 A28 2.14353 -0.00106 0.00000 -0.00342 -0.00409 2.13943 A29 2.04045 0.00264 0.00000 0.03373 0.03201 2.07246 A30 2.04495 -0.00094 0.00000 0.00181 -0.00058 2.04437 D1 -0.65429 -0.00134 0.00000 -0.08285 -0.08398 -0.73827 D2 1.39155 -0.00298 0.00000 -0.12339 -0.12270 1.26885 D3 -2.81374 -0.00146 0.00000 -0.07332 -0.07388 -2.88762 D4 1.49625 0.00019 0.00000 -0.04254 -0.04465 1.45160 D5 -2.74110 -0.00145 0.00000 -0.08308 -0.08337 -2.82447 D6 -0.66320 0.00007 0.00000 -0.03301 -0.03456 -0.69776 D7 -2.65126 -0.00054 0.00000 -0.07357 -0.07333 -2.72460 D8 -0.60542 -0.00218 0.00000 -0.11411 -0.11205 -0.71748 D9 1.47248 -0.00066 0.00000 -0.06404 -0.06324 1.40924 D10 0.95695 -0.00121 0.00000 0.01444 0.01439 0.97134 D11 -1.82640 -0.00307 0.00000 -0.08861 -0.08941 -1.91581 D12 2.94849 0.00038 0.00000 0.03228 0.03199 2.98048 D13 0.16515 -0.00148 0.00000 -0.07078 -0.07181 0.09333 D14 -0.73408 0.00176 0.00000 0.12855 0.12849 -0.60559 D15 2.76576 -0.00011 0.00000 0.02550 0.02469 2.79045 D16 -3.11839 -0.00024 0.00000 0.01987 0.02014 -3.09825 D17 0.94927 0.00206 0.00000 0.07868 0.07915 1.02842 D18 -1.03880 0.00113 0.00000 0.05513 0.05427 -0.98452 D19 1.02544 -0.00162 0.00000 -0.02506 -0.02430 1.00114 D20 -1.19009 0.00068 0.00000 0.03375 0.03471 -1.15538 D21 3.10503 -0.00025 0.00000 0.01019 0.00983 3.11486 D22 -1.09760 -0.00128 0.00000 -0.01112 -0.01049 -1.10809 D23 2.97006 0.00102 0.00000 0.04769 0.04852 3.01858 D24 0.98200 0.00009 0.00000 0.02413 0.02364 1.00564 D25 1.81356 0.00109 0.00000 0.04871 0.04854 1.86210 D26 -1.00218 -0.00044 0.00000 -0.02106 -0.02092 -1.02310 D27 -0.13005 0.00004 0.00000 0.00472 0.00436 -0.12568 D28 -2.94579 -0.00149 0.00000 -0.06506 -0.06509 -3.01088 D29 -2.75870 -0.00154 0.00000 -0.06033 -0.06071 -2.81941 D30 0.70874 -0.00307 0.00000 -0.13010 -0.13016 0.57858 D31 -0.20136 0.00037 0.00000 0.03550 0.03486 -0.16650 D32 1.68207 -0.00004 0.00000 0.00204 0.00264 1.68471 D33 -1.89140 -0.00103 0.00000 -0.00559 -0.00568 -1.89708 D34 -2.01059 0.00027 0.00000 0.07654 0.07593 -1.93466 D35 -0.12716 -0.00014 0.00000 0.04308 0.04371 -0.08345 D36 2.58255 -0.00114 0.00000 0.03546 0.03539 2.61794 D37 1.59179 0.00181 0.00000 0.03976 0.03956 1.63135 D38 -2.80796 0.00140 0.00000 0.00629 0.00734 -2.80062 D39 -0.09825 0.00041 0.00000 -0.00133 -0.00097 -0.09923 D40 0.01190 -0.00163 0.00000 -0.03790 -0.03819 -0.02629 D41 2.79439 0.00093 0.00000 0.07150 0.07031 2.86470 D42 -2.80724 -0.00302 0.00000 -0.10592 -0.10607 -2.91331 D43 -0.02476 -0.00047 0.00000 0.00348 0.00244 -0.02232 Item Value Threshold Converged? Maximum Force 0.007171 0.000450 NO RMS Force 0.001885 0.000300 NO Maximum Displacement 0.175904 0.001800 NO RMS Displacement 0.049242 0.001200 NO Predicted change in Energy=-2.900571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.134172 -1.545709 0.358058 2 6 0 0.096804 1.152677 0.300054 3 6 0 1.669312 -0.510604 -1.634069 4 1 0 2.696428 -0.828822 -1.500609 5 1 0 1.041567 -1.204165 -2.187283 6 6 0 1.315288 0.827052 -1.575756 7 1 0 2.056706 1.575630 -1.316865 8 1 0 0.471217 1.189168 -2.155041 9 1 0 -0.180344 2.203034 0.254694 10 1 0 1.671861 -2.490160 0.327520 11 6 0 0.964993 0.713313 1.282887 12 1 0 1.445728 1.454824 1.919213 13 6 0 1.480529 -0.596812 1.300877 14 1 0 2.345317 -0.781788 1.937197 15 1 0 0.137407 -1.580172 -0.066613 16 1 0 -0.621525 0.479666 -0.154724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.891502 0.000000 3 C 2.307896 2.996685 0.000000 4 H 2.531642 3.731859 1.083533 0.000000 5 H 2.569822 3.554452 1.086801 1.830566 0.000000 6 C 3.066339 2.260399 1.384939 2.157571 2.138862 7 H 3.660490 2.575759 2.145475 2.494874 3.084704 8 H 3.772893 2.483749 2.143844 3.074431 2.460565 9 H 3.973879 1.087253 3.788467 4.533107 4.366386 10 H 1.087212 3.968857 2.786841 2.674293 2.894009 11 C 2.446857 1.383024 3.240783 3.622692 3.965434 12 H 3.396685 2.128982 4.066781 4.298194 4.908857 13 C 1.381766 2.444801 2.942275 3.062771 3.567748 14 H 2.131696 3.387950 3.644786 3.456009 4.346206 15 H 1.084008 2.757636 2.438775 3.028112 2.335835 16 H 2.729022 1.084326 2.901212 3.812133 3.119689 6 7 8 9 10 6 C 0.000000 7 H 1.084940 0.000000 8 H 1.085888 1.834575 0.000000 9 H 2.735104 2.804964 2.694305 0.000000 10 H 3.841029 4.402586 4.598055 5.045993 0.000000 11 C 2.882271 2.948582 3.505653 2.142020 3.416816 12 H 3.553298 3.295465 4.197593 2.444290 4.259991 13 C 3.213987 3.450226 4.018930 3.419376 2.137476 14 H 3.998771 4.028603 4.913586 4.256636 2.441954 15 H 3.075653 3.899477 3.484566 3.810099 1.827010 16 H 2.427191 3.118434 2.387205 1.825449 3.783126 11 12 13 14 15 11 C 0.000000 12 H 1.088969 0.000000 13 C 1.408022 2.143072 0.000000 14 H 2.137462 2.410813 1.089486 0.000000 15 H 2.786777 3.855698 2.154299 3.086671 0.000000 16 H 2.153684 3.086370 2.774204 3.843117 2.196969 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542353 -1.444306 0.448935 2 6 0 0.356327 1.440364 0.518638 3 6 0 -1.571232 -0.749898 -0.165022 4 1 0 -1.509154 -1.394623 -1.033652 5 1 0 -2.002504 -1.210988 0.719589 6 6 0 -1.592215 0.629193 -0.290426 7 1 0 -1.468261 1.089147 -1.265194 8 1 0 -2.117519 1.231472 0.444740 9 1 0 0.249352 2.518712 0.430086 10 1 0 0.540538 -2.516243 0.267337 11 6 0 1.286149 0.776186 -0.260497 12 1 0 1.809730 1.336583 -1.033590 13 6 0 1.365257 -0.628932 -0.304238 14 1 0 1.930315 -1.069478 -1.124975 15 1 0 0.218132 -1.154455 1.441881 16 1 0 0.029533 1.034231 1.469440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3246084 3.4391667 2.2410475 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6146529980 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.36D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\ts_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994876 -0.005778 0.000755 -0.100936 Ang= -11.61 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543290588 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0103 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 0.000252730 -0.000500550 0.001972375 2 6 0.000037018 0.000570247 0.001364741 3 6 -0.000940650 0.000334030 -0.001745558 4 1 0.000329974 0.001121729 0.001297852 5 1 0.000911372 0.000071332 -0.000922848 6 6 0.000353361 -0.002623453 0.000003022 7 1 -0.000146719 0.000043224 -0.000391019 8 1 -0.000196246 0.000199085 0.000382301 9 1 -0.000313654 0.000125027 0.000139552 10 1 -0.000619732 -0.000504200 -0.000247128 11 6 -0.000553372 0.000538698 -0.000787354 12 1 -0.000072773 0.000069855 0.000105361 13 6 0.000552787 0.000496827 -0.001009907 14 1 -0.000187029 -0.000855968 -0.000156257 15 1 0.000113056 0.001200077 -0.000235238 16 1 0.000479878 -0.000285961 0.000230105 ------------------------------------------------------------------- Cartesian Forces: Max 0.002623453 RMS 0.000775835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001500818 RMS 0.000425136 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04742 -0.00033 0.00829 0.01006 0.01221 Eigenvalues --- 0.01345 0.01913 0.02671 0.02715 0.02964 Eigenvalues --- 0.03417 0.03555 0.04111 0.04174 0.04599 Eigenvalues --- 0.04954 0.04999 0.05098 0.05868 0.06193 Eigenvalues --- 0.07624 0.07948 0.09153 0.10331 0.10417 Eigenvalues --- 0.11874 0.17462 0.17638 0.28102 0.28794 Eigenvalues --- 0.28956 0.29337 0.29341 0.29560 0.29675 Eigenvalues --- 0.29772 0.30766 0.32280 0.39647 0.39857 Eigenvalues --- 0.40381 0.81712 Eigenvectors required to have negative eigenvalues: R5 R1 D38 D36 R15 1 0.61210 0.58652 -0.19151 0.16207 0.14539 D15 D14 D30 D29 D34 1 0.13371 0.12740 -0.12662 -0.12519 0.10241 RFO step: Lambda0=3.087656425D-05 Lambda=-1.82252389D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10607967 RMS(Int)= 0.01570760 Iteration 2 RMS(Cart)= 0.01619524 RMS(Int)= 0.00197449 Iteration 3 RMS(Cart)= 0.00020477 RMS(Int)= 0.00196496 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00196496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36129 0.00062 0.00000 -0.12871 -0.12930 4.23199 R2 2.05453 0.00014 0.00000 0.00080 0.00080 2.05533 R3 2.61116 -0.00066 0.00000 0.00639 0.00666 2.61782 R4 2.04848 -0.00005 0.00000 -0.00024 -0.00024 2.04824 R5 4.27153 0.00072 0.00000 0.01136 0.01080 4.28233 R6 2.05461 0.00019 0.00000 0.00062 0.00062 2.05523 R7 2.61354 -0.00100 0.00000 0.00179 0.00340 2.61694 R8 2.04908 -0.00023 0.00000 -0.00139 -0.00139 2.04768 R9 2.04758 0.00015 0.00000 0.00307 0.00307 2.05065 R10 2.05376 -0.00010 0.00000 -0.00268 -0.00268 2.05108 R11 2.61716 -0.00150 0.00000 0.00275 0.00093 2.61809 R12 2.05024 -0.00017 0.00000 -0.00332 -0.00332 2.04692 R13 2.05203 0.00002 0.00000 0.00234 0.00234 2.05438 R14 2.05785 0.00008 0.00000 0.00068 0.00068 2.05854 R15 2.66078 0.00035 0.00000 -0.01176 -0.00998 2.65080 R16 2.05883 -0.00009 0.00000 -0.00165 -0.00165 2.05718 A1 1.82419 0.00003 0.00000 0.00247 0.00429 1.82848 A2 1.79553 0.00002 0.00000 0.00321 -0.00101 1.79453 A3 1.45988 -0.00041 0.00000 0.00789 0.00915 1.46903 A4 2.08490 0.00008 0.00000 0.00576 0.00752 2.09242 A5 1.99998 0.00010 0.00000 -0.00392 -0.00420 1.99579 A6 2.11721 -0.00004 0.00000 -0.00838 -0.00949 2.10772 A7 1.81518 0.00043 0.00000 0.02010 0.02170 1.83687 A8 1.77785 -0.00032 0.00000 -0.00299 -0.00549 1.77236 A9 1.49035 -0.00009 0.00000 0.00169 0.00161 1.49196 A10 2.09044 0.00009 0.00000 0.01231 0.01299 2.10343 A11 1.99681 0.00014 0.00000 0.00853 0.00830 2.00512 A12 2.11383 -0.00023 0.00000 -0.03030 -0.03078 2.08305 A13 1.55256 0.00034 0.00000 0.06043 0.06393 1.61648 A14 1.59003 0.00068 0.00000 0.03748 0.04102 1.63105 A15 1.91514 -0.00085 0.00000 -0.03367 -0.04286 1.87228 A16 2.00734 0.00030 0.00000 0.02133 0.01852 2.02586 A17 2.11857 -0.00034 0.00000 -0.05433 -0.05446 2.06411 A18 2.08307 0.00002 0.00000 0.01022 0.01218 2.09525 A19 1.88796 0.00104 0.00000 0.05601 0.04650 1.93446 A20 1.64181 -0.00070 0.00000 -0.07607 -0.07225 1.56956 A21 1.54644 -0.00027 0.00000 0.03648 0.03945 1.58589 A22 2.09645 0.00008 0.00000 0.00583 0.00722 2.10367 A23 2.09246 -0.00005 0.00000 0.00506 0.00407 2.09653 A24 2.01352 -0.00010 0.00000 -0.02004 -0.01981 1.99371 A25 2.06696 0.00018 0.00000 0.01177 0.01238 2.07935 A26 2.13474 -0.00033 0.00000 -0.01473 -0.01606 2.11868 A27 2.05385 0.00019 0.00000 0.00937 0.00963 2.06348 A28 2.13943 0.00037 0.00000 -0.00744 -0.01020 2.12923 A29 2.07246 -0.00106 0.00000 -0.01929 -0.01817 2.05430 A30 2.04437 0.00075 0.00000 0.03119 0.03249 2.07686 D1 -0.73827 -0.00074 0.00000 -0.26604 -0.26670 -1.00496 D2 1.26885 -0.00045 0.00000 -0.24435 -0.24348 1.02537 D3 -2.88762 -0.00033 0.00000 -0.22519 -0.22408 -3.11170 D4 1.45160 -0.00063 0.00000 -0.25682 -0.25664 1.19496 D5 -2.82447 -0.00033 0.00000 -0.23513 -0.23342 -3.05789 D6 -0.69776 -0.00022 0.00000 -0.21597 -0.21402 -0.91177 D7 -2.72460 -0.00075 0.00000 -0.26381 -0.26454 -2.98913 D8 -0.71748 -0.00046 0.00000 -0.24212 -0.24132 -0.95880 D9 1.40924 -0.00034 0.00000 -0.22297 -0.22192 1.18732 D10 0.97134 0.00022 0.00000 0.05170 0.05058 1.02192 D11 -1.91581 -0.00017 0.00000 0.02656 0.02632 -1.88948 D12 2.98048 0.00032 0.00000 0.06015 0.05919 3.03967 D13 0.09333 -0.00007 0.00000 0.03500 0.03493 0.12826 D14 -0.60559 0.00071 0.00000 0.04228 0.04252 -0.56307 D15 2.79045 0.00031 0.00000 0.01714 0.01826 2.80871 D16 -3.09825 0.00013 0.00000 -0.14762 -0.14900 3.03594 D17 1.02842 0.00004 0.00000 -0.13743 -0.13739 0.89103 D18 -0.98452 0.00016 0.00000 -0.11928 -0.11819 -1.10272 D19 1.00114 0.00000 0.00000 -0.16871 -0.17064 0.83050 D20 -1.15538 -0.00010 0.00000 -0.15852 -0.15903 -1.31441 D21 3.11486 0.00002 0.00000 -0.14037 -0.13983 2.97503 D22 -1.10809 0.00026 0.00000 -0.13797 -0.13935 -1.24744 D23 3.01858 0.00017 0.00000 -0.12778 -0.12774 2.89083 D24 1.00564 0.00029 0.00000 -0.10963 -0.10855 0.89709 D25 1.86210 0.00039 0.00000 0.04183 0.04302 1.90512 D26 -1.02310 0.00017 0.00000 0.01115 0.01280 -1.01030 D27 -0.12568 0.00004 0.00000 0.01292 0.01331 -0.11237 D28 -3.01088 -0.00018 0.00000 -0.01776 -0.01690 -3.02779 D29 -2.81941 0.00003 0.00000 0.03508 0.03482 -2.78458 D30 0.57858 -0.00019 0.00000 0.00440 0.00461 0.58319 D31 -0.16650 0.00031 0.00000 0.21306 0.21377 0.04727 D32 1.68471 0.00019 0.00000 0.15906 0.15819 1.84290 D33 -1.89708 0.00000 0.00000 0.13049 0.13172 -1.76537 D34 -1.93466 0.00063 0.00000 0.18624 0.18779 -1.74686 D35 -0.08345 0.00051 0.00000 0.13224 0.13221 0.04876 D36 2.61794 0.00032 0.00000 0.10367 0.10574 2.72368 D37 1.63135 0.00061 0.00000 0.24281 0.24222 1.87358 D38 -2.80062 0.00049 0.00000 0.18880 0.18664 -2.61399 D39 -0.09923 0.00030 0.00000 0.16024 0.16016 0.06094 D40 -0.02629 0.00029 0.00000 0.05645 0.05691 0.03062 D41 2.86470 0.00043 0.00000 0.07439 0.07445 2.93915 D42 -2.91331 0.00007 0.00000 0.02561 0.02653 -2.88678 D43 -0.02232 0.00021 0.00000 0.04356 0.04407 0.02175 Item Value Threshold Converged? Maximum Force 0.001501 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.476313 0.001800 NO RMS Displacement 0.116196 0.001200 NO Predicted change in Energy=-1.814564D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076677 -1.508584 0.307467 2 6 0 0.125116 1.186520 0.337900 3 6 0 1.745714 -0.527940 -1.591472 4 1 0 2.794935 -0.668410 -1.352798 5 1 0 1.293621 -1.288234 -2.220456 6 6 0 1.239289 0.761615 -1.589104 7 1 0 1.888588 1.607433 -1.398620 8 1 0 0.354140 1.001213 -2.173017 9 1 0 -0.134665 2.241593 0.291356 10 1 0 1.519963 -2.501343 0.277850 11 6 0 1.023458 0.724620 1.285195 12 1 0 1.547339 1.443318 1.914214 13 6 0 1.474887 -0.603478 1.277644 14 1 0 2.316008 -0.878533 1.911626 15 1 0 0.090375 -1.446100 -0.137614 16 1 0 -0.629983 0.513442 -0.050629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.858317 0.000000 3 C 2.239474 3.047652 0.000000 4 H 2.532742 3.664309 1.085156 0.000000 5 H 2.546766 3.746331 1.085384 1.841456 0.000000 6 C 2.962639 2.266114 1.385432 2.126228 2.145563 7 H 3.644104 2.510478 2.148819 2.450107 3.068272 8 H 3.601936 2.528141 2.147785 3.068857 2.475166 9 H 3.940995 1.087581 3.840726 4.444538 4.561676 10 H 1.087635 3.943290 2.727572 2.764817 2.786467 11 C 2.438438 1.384823 3.219592 3.469534 4.051439 12 H 3.393653 2.138557 4.026790 4.085249 4.961980 13 C 1.385291 2.430862 2.882860 2.943802 3.569097 14 H 2.122788 3.397214 3.566489 3.306054 4.276358 15 H 1.083879 2.675445 2.386811 3.065309 2.410592 16 H 2.670115 1.083588 3.017053 3.849998 3.413860 6 7 8 9 10 6 C 0.000000 7 H 1.083181 0.000000 8 H 1.087129 1.822559 0.000000 9 H 2.759387 2.711407 2.801893 0.000000 10 H 3.769773 4.452918 4.431004 5.023288 0.000000 11 C 2.882628 2.954771 3.533230 2.151784 3.415860 12 H 3.582297 3.334404 4.280728 2.469828 4.270689 13 C 3.183902 3.495950 3.967136 3.414360 2.145580 14 H 4.013044 4.161784 4.905780 4.285588 2.436478 15 H 2.881116 3.761352 3.194022 3.719373 1.824793 16 H 2.433654 3.058937 2.389759 1.829972 3.717405 11 12 13 14 15 11 C 0.000000 12 H 1.089331 0.000000 13 C 1.402743 2.144724 0.000000 14 H 2.152487 2.445782 1.088611 0.000000 15 H 2.758089 3.831641 2.151706 3.078142 0.000000 16 H 2.136092 3.076688 2.728058 3.803538 2.089566 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.299974 -1.442718 0.505363 2 6 0 0.577258 1.402001 0.479650 3 6 0 -1.623618 -0.577058 -0.246747 4 1 0 -1.530982 -1.076251 -1.205803 5 1 0 -2.221935 -1.087790 0.501068 6 6 0 -1.496328 0.802023 -0.209945 7 1 0 -1.354205 1.366090 -1.123680 8 1 0 -1.947841 1.370183 0.599486 9 1 0 0.613157 2.483497 0.370515 10 1 0 0.167460 -2.519624 0.430101 11 6 0 1.376808 0.588995 -0.306147 12 1 0 1.963871 1.036923 -1.106997 13 6 0 1.249831 -0.807704 -0.277937 14 1 0 1.755081 -1.398999 -1.039623 15 1 0 -0.008862 -1.019682 1.454286 16 1 0 0.260707 1.052422 1.455228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3723514 3.4878489 2.2788305 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6296415784 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.23D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\ts_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997782 0.005267 0.001945 0.066336 Ang= 7.63 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543356924 A.U. after 14 cycles NFock= 14 Conv=0.89D-08 -V/T= 2.0102 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 -0.000433367 -0.000706048 -0.003444003 2 6 0.001418056 -0.001716908 -0.001292467 3 6 0.003046856 0.000625304 0.004941585 4 1 -0.000318280 -0.002325645 -0.001739378 5 1 -0.000519999 -0.001324164 0.001369522 6 6 -0.005178003 0.007237472 -0.001925620 7 1 0.001214806 -0.000353216 0.000502338 8 1 0.000468010 -0.000722416 -0.000881849 9 1 0.000465673 -0.000357162 -0.000291644 10 1 0.000047565 0.000251785 -0.000027495 11 6 0.000129154 0.000645274 0.001009531 12 1 -0.000203391 -0.000042485 -0.000065064 13 6 0.001169239 -0.002804982 0.000834255 14 1 0.000309348 0.001693518 0.000784886 15 1 -0.000563155 -0.001086931 0.001271771 16 1 -0.001052511 0.000986604 -0.001046368 ------------------------------------------------------------------- Cartesian Forces: Max 0.007237472 RMS 0.001902714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004797942 RMS 0.001071130 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 11 12 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04374 0.00178 0.00911 0.01026 0.01228 Eigenvalues --- 0.01662 0.01896 0.02648 0.02742 0.02997 Eigenvalues --- 0.03453 0.03558 0.04139 0.04314 0.04583 Eigenvalues --- 0.04937 0.05055 0.05254 0.06008 0.06241 Eigenvalues --- 0.07646 0.08092 0.09180 0.10416 0.10522 Eigenvalues --- 0.12191 0.17613 0.17719 0.28105 0.28794 Eigenvalues --- 0.28957 0.29343 0.29355 0.29570 0.29689 Eigenvalues --- 0.29776 0.30929 0.32326 0.39649 0.39880 Eigenvalues --- 0.40847 0.82043 Eigenvectors required to have negative eigenvalues: R5 R1 D38 D36 D14 1 0.59603 0.59236 -0.18343 0.16732 0.16699 D30 D15 D29 R15 D32 1 -0.16058 0.14718 -0.13434 0.11785 -0.10056 RFO step: Lambda0=1.567471709D-04 Lambda=-1.14923054D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02983605 RMS(Int)= 0.00056948 Iteration 2 RMS(Cart)= 0.00060279 RMS(Int)= 0.00018262 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00018262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23199 -0.00077 0.00000 0.05606 0.05612 4.28812 R2 2.05533 -0.00021 0.00000 -0.00047 -0.00047 2.05486 R3 2.61782 0.00128 0.00000 -0.00359 -0.00360 2.61422 R4 2.04824 -0.00007 0.00000 0.00019 0.00019 2.04842 R5 4.28233 -0.00160 0.00000 0.02168 0.02161 4.30395 R6 2.05523 -0.00045 0.00000 -0.00054 -0.00054 2.05469 R7 2.61694 0.00151 0.00000 -0.00377 -0.00375 2.61318 R8 2.04768 0.00050 0.00000 0.00070 0.00070 2.04838 R9 2.05065 -0.00039 0.00000 -0.00163 -0.00163 2.04902 R10 2.05108 0.00035 0.00000 0.00182 0.00182 2.05290 R11 2.61809 0.00480 0.00000 -0.00050 -0.00051 2.61758 R12 2.04692 0.00054 0.00000 0.00189 0.00189 2.04880 R13 2.05438 -0.00007 0.00000 -0.00153 -0.00153 2.05284 R14 2.05854 -0.00016 0.00000 -0.00042 -0.00042 2.05811 R15 2.65080 0.00150 0.00000 0.00917 0.00918 2.65998 R16 2.05718 0.00027 0.00000 0.00087 0.00087 2.05805 A1 1.82848 0.00047 0.00000 -0.00318 -0.00321 1.82527 A2 1.79453 -0.00099 0.00000 -0.01103 -0.01118 1.78334 A3 1.46903 0.00117 0.00000 0.01126 0.01140 1.48043 A4 2.09242 0.00028 0.00000 0.00246 0.00250 2.09492 A5 1.99579 -0.00024 0.00000 0.00256 0.00255 1.99834 A6 2.10772 -0.00031 0.00000 -0.00330 -0.00332 2.10441 A7 1.83687 -0.00101 0.00000 -0.01226 -0.01220 1.82467 A8 1.77236 0.00100 0.00000 0.01250 0.01249 1.78485 A9 1.49196 -0.00014 0.00000 -0.01675 -0.01690 1.47507 A10 2.10343 -0.00020 0.00000 -0.00856 -0.00852 2.09490 A11 2.00512 -0.00047 0.00000 -0.00615 -0.00635 1.99876 A12 2.08305 0.00075 0.00000 0.02282 0.02279 2.10584 A13 1.61648 -0.00131 0.00000 -0.01937 -0.01998 1.59650 A14 1.63105 -0.00212 0.00000 -0.04500 -0.04492 1.58612 A15 1.87228 0.00305 0.00000 0.03315 0.03292 1.90519 A16 2.02586 -0.00092 0.00000 -0.01495 -0.01581 2.01005 A17 2.06411 0.00105 0.00000 0.02906 0.02896 2.09307 A18 2.09525 -0.00010 0.00000 -0.00164 -0.00122 2.09403 A19 1.93446 -0.00321 0.00000 -0.03002 -0.03027 1.90419 A20 1.56956 0.00198 0.00000 0.01889 0.01882 1.58838 A21 1.58589 0.00148 0.00000 0.00398 0.00389 1.58978 A22 2.10367 -0.00084 0.00000 -0.00884 -0.00877 2.09490 A23 2.09653 0.00036 0.00000 -0.00204 -0.00210 2.09443 A24 1.99371 0.00053 0.00000 0.01651 0.01643 2.01014 A25 2.07935 -0.00086 0.00000 -0.00914 -0.00905 2.07030 A26 2.11868 0.00114 0.00000 0.01221 0.01202 2.13069 A27 2.06348 -0.00032 0.00000 -0.00568 -0.00564 2.05784 A28 2.12923 -0.00091 0.00000 0.00060 0.00040 2.12963 A29 2.05430 0.00254 0.00000 0.01637 0.01641 2.07071 A30 2.07686 -0.00165 0.00000 -0.01879 -0.01866 2.05820 D1 -1.00496 0.00101 0.00000 0.06807 0.06771 -0.93725 D2 1.02537 -0.00020 0.00000 0.04766 0.04807 1.07344 D3 -3.11170 -0.00034 0.00000 0.03651 0.03652 -3.07518 D4 1.19496 0.00107 0.00000 0.06394 0.06364 1.25860 D5 -3.05789 -0.00014 0.00000 0.04353 0.04400 -3.01389 D6 -0.91177 -0.00028 0.00000 0.03239 0.03245 -0.87932 D7 -2.98913 0.00098 0.00000 0.06270 0.06233 -2.92680 D8 -0.95880 -0.00023 0.00000 0.04229 0.04269 -0.91610 D9 1.18732 -0.00037 0.00000 0.03114 0.03114 1.21846 D10 1.02192 -0.00041 0.00000 -0.00891 -0.00881 1.01311 D11 -1.88948 -0.00011 0.00000 0.00255 0.00272 -1.88676 D12 3.03967 -0.00041 0.00000 -0.01987 -0.01988 3.01978 D13 0.12826 -0.00011 0.00000 -0.00841 -0.00835 0.11992 D14 -0.56307 -0.00113 0.00000 -0.01491 -0.01488 -0.57796 D15 2.80871 -0.00084 0.00000 -0.00344 -0.00334 2.80536 D16 3.03594 -0.00056 0.00000 0.00799 0.00782 3.04376 D17 0.89103 0.00025 0.00000 0.01649 0.01651 0.90754 D18 -1.10272 -0.00032 0.00000 -0.00034 -0.00041 -1.10312 D19 0.83050 -0.00036 0.00000 0.01714 0.01697 0.84747 D20 -1.31441 0.00045 0.00000 0.02564 0.02566 -1.28875 D21 2.97503 -0.00012 0.00000 0.00881 0.00874 2.98377 D22 -1.24744 -0.00112 0.00000 -0.00328 -0.00331 -1.25075 D23 2.89083 -0.00031 0.00000 0.00523 0.00538 2.89621 D24 0.89709 -0.00088 0.00000 -0.01161 -0.01154 0.88555 D25 1.90512 -0.00076 0.00000 -0.01212 -0.01203 1.89308 D26 -1.01030 -0.00050 0.00000 0.00209 0.00214 -1.00815 D27 -0.11237 -0.00013 0.00000 -0.00162 -0.00157 -0.11395 D28 -3.02779 0.00013 0.00000 0.01260 0.01260 -3.01518 D29 -2.78458 -0.00020 0.00000 -0.01964 -0.01958 -2.80416 D30 0.58319 0.00006 0.00000 -0.00542 -0.00540 0.57778 D31 0.04727 0.00002 0.00000 -0.02986 -0.02974 0.01753 D32 1.84290 -0.00011 0.00000 -0.03121 -0.03104 1.81186 D33 -1.76537 0.00016 0.00000 -0.01308 -0.01296 -1.77833 D34 -1.74686 -0.00075 0.00000 -0.03970 -0.03989 -1.78676 D35 0.04876 -0.00089 0.00000 -0.04105 -0.04119 0.00757 D36 2.72368 -0.00062 0.00000 -0.02292 -0.02311 2.70057 D37 1.87358 -0.00060 0.00000 -0.06429 -0.06429 1.80929 D38 -2.61399 -0.00074 0.00000 -0.06564 -0.06559 -2.67957 D39 0.06094 -0.00047 0.00000 -0.04751 -0.04751 0.01343 D40 0.03062 -0.00114 0.00000 -0.02733 -0.02724 0.00338 D41 2.93915 -0.00090 0.00000 -0.03442 -0.03425 2.90490 D42 -2.88678 -0.00081 0.00000 -0.01277 -0.01271 -2.89949 D43 0.02175 -0.00058 0.00000 -0.01987 -0.01972 0.00203 Item Value Threshold Converged? Maximum Force 0.004798 0.000450 NO RMS Force 0.001071 0.000300 NO Maximum Displacement 0.108311 0.001800 NO RMS Displacement 0.029821 0.001200 NO Predicted change in Energy=-5.261734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087195 -1.529224 0.324843 2 6 0 0.121007 1.179075 0.333020 3 6 0 1.731744 -0.509425 -1.597060 4 1 0 2.777012 -0.699355 -1.380192 5 1 0 1.236305 -1.274107 -2.188630 6 6 0 1.252723 0.790250 -1.604832 7 1 0 1.923814 1.617066 -1.401214 8 1 0 0.374439 1.041952 -2.192498 9 1 0 -0.130811 2.236117 0.294814 10 1 0 1.556069 -2.509522 0.285117 11 6 0 1.005259 0.712424 1.288306 12 1 0 1.518662 1.434951 1.921178 13 6 0 1.477062 -0.613750 1.285920 14 1 0 2.330913 -0.852484 1.918392 15 1 0 0.092102 -1.489274 -0.103179 16 1 0 -0.628036 0.522440 -0.094445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.875494 0.000000 3 C 2.269173 3.028318 0.000000 4 H 2.539943 3.676677 1.084293 0.000000 5 H 2.530784 3.690624 1.086349 1.832401 0.000000 6 C 3.021755 2.277550 1.385162 2.143091 2.145381 7 H 3.684881 2.539590 2.144110 2.468642 3.074341 8 H 3.668238 2.541903 2.145598 3.076418 2.471226 9 H 3.957554 1.087296 3.819202 4.458484 4.512004 10 H 1.087384 3.958212 2.752061 2.746026 2.783509 11 C 2.441302 1.382836 3.216525 3.500444 4.011081 12 H 3.394227 2.130999 4.025419 4.127681 4.930440 13 C 1.383386 2.441541 2.896087 2.967380 3.544930 14 H 2.131715 3.394749 3.582611 3.332133 4.271249 15 H 1.083978 2.703921 2.424914 3.076276 2.388431 16 H 2.706870 1.083957 2.981805 3.839308 3.330009 6 7 8 9 10 6 C 0.000000 7 H 1.084181 0.000000 8 H 1.086319 1.832334 0.000000 9 H 2.759231 2.735183 2.805001 0.000000 10 H 3.814763 4.472994 4.488629 5.036541 0.000000 11 C 2.904745 2.982556 3.552819 2.144604 3.419168 12 H 3.594316 3.351955 4.287892 2.451058 4.270475 13 C 3.221488 3.520911 4.007058 3.418961 2.145180 14 H 4.034126 4.157427 4.931135 4.270311 2.452294 15 H 2.966181 3.832677 3.294248 3.753216 1.826164 16 H 2.426983 3.068842 2.382578 1.826320 3.755952 11 12 13 14 15 11 C 0.000000 12 H 1.089107 0.000000 13 C 1.407601 2.145334 0.000000 14 H 2.145531 2.427369 1.089072 0.000000 15 H 2.759993 3.831995 2.148081 3.082941 0.000000 16 H 2.148430 3.082811 2.761842 3.833708 2.136743 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437803 -1.437235 0.493398 2 6 0 0.457304 1.438184 0.486398 3 6 0 -1.576701 -0.686857 -0.233136 4 1 0 -1.468068 -1.219380 -1.171385 5 1 0 -2.084310 -1.236943 0.554197 6 6 0 -1.577296 0.698250 -0.220802 7 1 0 -1.476315 1.249148 -1.149114 8 1 0 -2.074560 1.234098 0.582742 9 1 0 0.410199 2.518337 0.371232 10 1 0 0.381292 -2.518091 0.388702 11 6 0 1.326567 0.696458 -0.292358 12 1 0 1.874714 1.200628 -1.087028 13 6 0 1.318766 -0.711114 -0.287889 14 1 0 1.862748 -1.226695 -1.078039 15 1 0 0.119120 -1.061945 1.459114 16 1 0 0.136515 1.074725 1.455910 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3388904 3.4565682 2.2546491 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9554342534 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\ts_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999183 -0.002365 -0.001583 -0.040304 Ang= -4.63 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543887641 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0103 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 -0.000096237 0.000239519 0.000391642 2 6 -0.000051903 -0.000132142 0.000066075 3 6 0.000362528 -0.000469599 -0.000264193 4 1 -0.000040313 -0.000131954 -0.000091530 5 1 -0.000110282 -0.000108784 0.000278295 6 6 0.000019909 0.000669967 -0.000075596 7 1 -0.000109474 0.000043165 0.000126105 8 1 -0.000045968 0.000018676 0.000062109 9 1 0.000007510 -0.000018210 -0.000046517 10 1 0.000060528 0.000094092 -0.000082140 11 6 0.000153572 -0.000084400 -0.000103760 12 1 -0.000006939 -0.000056831 0.000086071 13 6 -0.000061261 0.000010217 -0.000228381 14 1 -0.000031050 0.000032735 0.000064946 15 1 -0.000029083 -0.000097144 -0.000099111 16 1 -0.000021536 -0.000009304 -0.000084015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669967 RMS 0.000173814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000653768 RMS 0.000099355 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 11 12 13 14 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03644 0.00184 0.00847 0.00985 0.01225 Eigenvalues --- 0.01612 0.01921 0.02643 0.02728 0.02991 Eigenvalues --- 0.03452 0.03548 0.04175 0.04351 0.04634 Eigenvalues --- 0.04948 0.05062 0.05359 0.06033 0.06219 Eigenvalues --- 0.07656 0.08094 0.09173 0.10396 0.10498 Eigenvalues --- 0.12137 0.17610 0.17709 0.28106 0.28794 Eigenvalues --- 0.28957 0.29342 0.29360 0.29571 0.29694 Eigenvalues --- 0.29775 0.30972 0.32323 0.39650 0.39878 Eigenvalues --- 0.40850 0.82063 Eigenvectors required to have negative eigenvalues: R5 R1 D38 D36 D30 1 0.60063 0.58787 -0.18632 0.17268 -0.16317 D14 D29 D15 R15 D32 1 0.15041 -0.14867 0.14355 0.11869 -0.10803 RFO step: Lambda0=6.626336226D-09 Lambda=-1.94658555D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00855083 RMS(Int)= 0.00004201 Iteration 2 RMS(Cart)= 0.00004936 RMS(Int)= 0.00001156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28812 0.00000 0.00000 0.00629 0.00629 4.29440 R2 2.05486 -0.00006 0.00000 -0.00026 -0.00026 2.05460 R3 2.61422 -0.00023 0.00000 -0.00126 -0.00126 2.61296 R4 2.04842 0.00006 0.00000 0.00011 0.00011 2.04853 R5 4.30395 -0.00006 0.00000 -0.00991 -0.00991 4.29404 R6 2.05469 -0.00002 0.00000 0.00003 0.00003 2.05472 R7 2.61318 0.00000 0.00000 0.00039 0.00039 2.61357 R8 2.04838 0.00005 0.00000 0.00016 0.00016 2.04854 R9 2.04902 -0.00004 0.00000 -0.00025 -0.00025 2.04876 R10 2.05290 -0.00002 0.00000 -0.00019 -0.00019 2.05272 R11 2.61758 0.00065 0.00000 0.00094 0.00094 2.61851 R12 2.04880 -0.00001 0.00000 -0.00004 -0.00004 2.04877 R13 2.05284 0.00001 0.00000 0.00001 0.00001 2.05285 R14 2.05811 0.00001 0.00000 0.00002 0.00002 2.05813 R15 2.65998 -0.00023 0.00000 -0.00155 -0.00154 2.65844 R16 2.05805 0.00001 0.00000 0.00006 0.00006 2.05811 A1 1.82527 -0.00015 0.00000 -0.00264 -0.00262 1.82265 A2 1.78334 0.00013 0.00000 0.00259 0.00257 1.78592 A3 1.48043 -0.00004 0.00000 -0.00511 -0.00511 1.47532 A4 2.09492 0.00000 0.00000 0.00029 0.00029 2.09521 A5 1.99834 -0.00003 0.00000 -0.00081 -0.00082 1.99752 A6 2.10441 0.00005 0.00000 0.00265 0.00265 2.10706 A7 1.82467 -0.00009 0.00000 -0.00143 -0.00141 1.82326 A8 1.78485 0.00010 0.00000 0.00111 0.00109 1.78595 A9 1.47507 -0.00005 0.00000 0.00095 0.00094 1.47601 A10 2.09490 0.00000 0.00000 -0.00029 -0.00029 2.09462 A11 1.99876 -0.00001 0.00000 -0.00080 -0.00080 1.99797 A12 2.10584 0.00002 0.00000 0.00083 0.00084 2.10668 A13 1.59650 0.00004 0.00000 -0.00181 -0.00178 1.59472 A14 1.58612 -0.00009 0.00000 -0.00309 -0.00307 1.58305 A15 1.90519 -0.00013 0.00000 -0.00074 -0.00079 1.90440 A16 2.01005 -0.00007 0.00000 0.00028 0.00027 2.01031 A17 2.09307 0.00006 0.00000 0.00228 0.00229 2.09536 A18 2.09403 0.00009 0.00000 -0.00015 -0.00015 2.09388 A19 1.90419 -0.00012 0.00000 0.00075 0.00070 1.90489 A20 1.58838 0.00003 0.00000 0.00496 0.00497 1.59335 A21 1.58978 -0.00005 0.00000 -0.00604 -0.00602 1.58376 A22 2.09490 0.00007 0.00000 0.00102 0.00102 2.09592 A23 2.09443 0.00003 0.00000 -0.00076 -0.00076 2.09367 A24 2.01014 -0.00004 0.00000 -0.00016 -0.00015 2.00999 A25 2.07030 0.00009 0.00000 0.00141 0.00141 2.07171 A26 2.13069 -0.00002 0.00000 -0.00026 -0.00025 2.13044 A27 2.05784 -0.00005 0.00000 -0.00059 -0.00059 2.05725 A28 2.12963 0.00001 0.00000 0.00067 0.00066 2.13029 A29 2.07071 0.00006 0.00000 0.00082 0.00082 2.07152 A30 2.05820 -0.00006 0.00000 -0.00076 -0.00076 2.05744 D1 -0.93725 0.00006 0.00000 0.01750 0.01750 -0.91975 D2 1.07344 -0.00001 0.00000 0.01761 0.01762 1.09106 D3 -3.07518 0.00002 0.00000 0.01597 0.01598 -3.05920 D4 1.25860 0.00005 0.00000 0.01786 0.01786 1.27647 D5 -3.01389 -0.00002 0.00000 0.01798 0.01798 -2.99591 D6 -0.87932 0.00001 0.00000 0.01634 0.01634 -0.86298 D7 -2.92680 0.00010 0.00000 0.01962 0.01962 -2.90718 D8 -0.91610 0.00003 0.00000 0.01974 0.01974 -0.89637 D9 1.21846 0.00005 0.00000 0.01810 0.01809 1.23656 D10 1.01311 0.00007 0.00000 -0.00395 -0.00397 1.00913 D11 -1.88676 0.00002 0.00000 -0.00736 -0.00737 -1.89413 D12 3.01978 -0.00002 0.00000 -0.00522 -0.00523 3.01455 D13 0.11992 -0.00007 0.00000 -0.00862 -0.00863 0.11129 D14 -0.57796 0.00003 0.00000 -0.00006 -0.00006 -0.57802 D15 2.80536 -0.00002 0.00000 -0.00346 -0.00345 2.80191 D16 3.04376 0.00003 0.00000 0.01317 0.01318 3.05694 D17 0.90754 -0.00003 0.00000 0.00980 0.00980 0.91734 D18 -1.10312 0.00001 0.00000 0.00998 0.00999 -1.09314 D19 0.84747 0.00002 0.00000 0.01362 0.01363 0.86110 D20 -1.28875 -0.00004 0.00000 0.01025 0.01025 -1.27850 D21 2.98377 0.00000 0.00000 0.01043 0.01044 2.99421 D22 -1.25075 0.00001 0.00000 0.01257 0.01257 -1.23818 D23 2.89621 -0.00005 0.00000 0.00919 0.00919 2.90540 D24 0.88555 -0.00001 0.00000 0.00937 0.00938 0.89493 D25 1.89308 -0.00001 0.00000 0.00182 0.00183 1.89491 D26 -1.00815 -0.00007 0.00000 -0.00088 -0.00086 -1.00902 D27 -0.11395 0.00003 0.00000 0.00295 0.00296 -0.11099 D28 -3.01518 -0.00003 0.00000 0.00025 0.00026 -3.01492 D29 -2.80416 0.00000 0.00000 0.00379 0.00379 -2.80037 D30 0.57778 -0.00006 0.00000 0.00109 0.00110 0.57888 D31 0.01753 -0.00005 0.00000 -0.01660 -0.01660 0.00094 D32 1.81186 -0.00006 0.00000 -0.00938 -0.00939 1.80247 D33 -1.77833 0.00008 0.00000 -0.00916 -0.00916 -1.78748 D34 -1.78676 -0.00004 0.00000 -0.01496 -0.01495 -1.80171 D35 0.00757 -0.00005 0.00000 -0.00774 -0.00774 -0.00017 D36 2.70057 0.00009 0.00000 -0.00753 -0.00751 2.69306 D37 1.80929 -0.00020 0.00000 -0.02104 -0.02105 1.78824 D38 -2.67957 -0.00022 0.00000 -0.01383 -0.01384 -2.69341 D39 0.01343 -0.00007 0.00000 -0.01361 -0.01361 -0.00018 D40 0.00338 -0.00001 0.00000 -0.00314 -0.00314 0.00024 D41 2.90490 0.00005 0.00000 0.00044 0.00043 2.90533 D42 -2.89949 -0.00009 0.00000 -0.00609 -0.00608 -2.90557 D43 0.00203 -0.00002 0.00000 -0.00250 -0.00250 -0.00047 Item Value Threshold Converged? Maximum Force 0.000654 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.037625 0.001800 NO RMS Displacement 0.008551 0.001200 NO Predicted change in Energy=-9.793668D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091947 -1.529397 0.328177 2 6 0 0.120823 1.176528 0.328692 3 6 0 1.726427 -0.510285 -1.601357 4 1 0 2.771486 -0.711434 -1.394498 5 1 0 1.216395 -1.270390 -2.186207 6 6 0 1.257433 0.793591 -1.601297 7 1 0 1.934443 1.614698 -1.394299 8 1 0 0.380098 1.054551 -2.186342 9 1 0 -0.133430 2.232954 0.289116 10 1 0 1.567012 -2.506514 0.287412 11 6 0 1.002785 0.712710 1.287766 12 1 0 1.510498 1.435671 1.924734 13 6 0 1.477837 -0.611437 1.287524 14 1 0 2.329689 -0.847059 1.923904 15 1 0 0.097744 -1.495560 -0.102582 16 1 0 -0.625727 0.518505 -0.101201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874910 0.000000 3 C 2.272500 3.024630 0.000000 4 H 2.541166 3.682362 1.084159 0.000000 5 H 2.530750 3.675921 1.086251 1.832360 0.000000 6 C 3.024323 2.272307 1.385658 2.144812 2.145651 7 H 3.682670 2.539667 2.145157 2.472151 3.076759 8 H 3.675095 2.531304 2.145582 3.076436 2.470778 9 H 3.957064 1.087312 3.815536 4.465704 4.496962 10 H 1.087247 3.957014 2.752779 2.738958 2.787423 11 C 2.440451 1.383043 3.219691 3.514403 4.005846 12 H 3.393495 2.132065 4.033198 4.149391 4.930426 13 C 1.382717 2.440833 2.901321 2.979390 3.545331 14 H 2.131651 3.393920 3.592326 3.350428 4.279211 15 H 1.084038 2.706766 2.422746 3.071286 2.375621 16 H 2.707152 1.084039 2.973466 3.837502 3.307688 6 7 8 9 10 6 C 0.000000 7 H 1.084162 0.000000 8 H 1.086322 1.832235 0.000000 9 H 2.753167 2.737193 2.789308 0.000000 10 H 3.814938 4.466268 4.495488 5.035282 0.000000 11 C 2.901392 2.979101 3.545987 2.144628 3.417962 12 H 3.592938 3.350785 4.280655 2.452225 4.269056 13 C 3.219933 3.515159 4.006032 3.418122 2.144642 14 H 4.033424 4.150535 4.930634 4.269188 2.452258 15 H 2.971740 3.836105 3.305276 3.756153 1.825616 16 H 2.423273 3.070539 2.376309 1.825936 3.756310 11 12 13 14 15 11 C 0.000000 12 H 1.089116 0.000000 13 C 1.406784 2.144238 0.000000 14 H 2.144348 2.425269 1.089105 0.000000 15 H 2.761996 3.833797 2.149121 3.083630 0.000000 16 H 2.149186 3.083678 2.762301 3.834097 2.140062 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446827 -1.437277 0.488975 2 6 0 0.446741 1.437633 0.488535 3 6 0 -1.577146 -0.692907 -0.227754 4 1 0 -1.475310 -1.235348 -1.160914 5 1 0 -2.074586 -1.236045 0.570679 6 6 0 -1.577262 0.692751 -0.226964 7 1 0 -1.475390 1.236803 -1.159186 8 1 0 -2.075032 1.234732 0.572146 9 1 0 0.393871 2.517822 0.376092 10 1 0 0.393278 -2.517459 0.377417 11 6 0 1.323443 0.703237 -0.289194 12 1 0 1.874343 1.212211 -1.078896 13 6 0 1.323513 -0.703547 -0.288822 14 1 0 1.874028 -1.213059 -1.078430 15 1 0 0.123553 -1.069533 1.456134 16 1 0 0.124549 1.070529 1.456299 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3420279 3.4565859 2.2542090 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9775057188 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\ts_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000286 0.000206 -0.002281 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543894874 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0103 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 -0.000055951 -0.000225981 -0.000285437 2 6 -0.000002598 0.000051025 0.000001650 3 6 0.000076157 -0.000108848 -0.000029250 4 1 0.000016924 -0.000041659 0.000044724 5 1 0.000049784 -0.000017242 -0.000040709 6 6 -0.000106266 0.000193657 -0.000070594 7 1 0.000038287 -0.000006415 0.000001010 8 1 0.000034761 0.000037950 0.000009828 9 1 -0.000031540 -0.000001531 0.000023082 10 1 0.000018227 -0.000052001 0.000069209 11 6 -0.000198154 0.000268004 0.000099574 12 1 0.000009479 0.000072464 -0.000114322 13 6 0.000102517 -0.000160532 0.000192982 14 1 0.000037975 -0.000034201 -0.000072528 15 1 -0.000022961 0.000072375 0.000107903 16 1 0.000033359 -0.000047063 0.000062878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285437 RMS 0.000099805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369707 RMS 0.000063332 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 12 13 14 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03522 0.00081 0.00973 0.01224 0.01244 Eigenvalues --- 0.01543 0.01957 0.02627 0.02674 0.02991 Eigenvalues --- 0.03445 0.03536 0.04179 0.04351 0.04646 Eigenvalues --- 0.04960 0.05102 0.05352 0.06030 0.06213 Eigenvalues --- 0.07674 0.08088 0.09160 0.10407 0.10525 Eigenvalues --- 0.12132 0.17610 0.17704 0.28106 0.28794 Eigenvalues --- 0.28957 0.29342 0.29363 0.29570 0.29697 Eigenvalues --- 0.29775 0.30986 0.32329 0.39650 0.39880 Eigenvalues --- 0.40919 0.81817 Eigenvectors required to have negative eigenvalues: R5 R1 D38 D36 D30 1 0.59305 0.58620 -0.19356 0.17520 -0.16522 D14 D29 D15 R15 D32 1 0.15386 -0.14509 0.14318 0.11170 -0.11023 RFO step: Lambda0=1.086163413D-07 Lambda=-6.65585656D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00641500 RMS(Int)= 0.00002135 Iteration 2 RMS(Cart)= 0.00002574 RMS(Int)= 0.00000615 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29440 0.00006 0.00000 0.00127 0.00127 4.29567 R2 2.05460 0.00005 0.00000 0.00024 0.00024 2.05484 R3 2.61296 0.00019 0.00000 0.00158 0.00158 2.61454 R4 2.04853 -0.00002 0.00000 -0.00001 -0.00001 2.04852 R5 4.29404 0.00008 0.00000 -0.00311 -0.00311 4.29093 R6 2.05472 0.00001 0.00000 -0.00001 -0.00001 2.05471 R7 2.61357 -0.00005 0.00000 0.00029 0.00029 2.61386 R8 2.04854 -0.00002 0.00000 -0.00001 -0.00001 2.04853 R9 2.04876 0.00003 0.00000 0.00007 0.00007 2.04883 R10 2.05272 0.00001 0.00000 0.00011 0.00011 2.05282 R11 2.61851 0.00024 0.00000 0.00033 0.00032 2.61884 R12 2.04877 0.00002 0.00000 0.00011 0.00011 2.04888 R13 2.05285 -0.00002 0.00000 -0.00020 -0.00020 2.05265 R14 2.05813 -0.00001 0.00000 -0.00009 -0.00009 2.05804 R15 2.65844 0.00037 0.00000 0.00153 0.00154 2.65997 R16 2.05811 0.00000 0.00000 -0.00002 -0.00002 2.05809 A1 1.82265 0.00006 0.00000 0.00140 0.00141 1.82406 A2 1.78592 -0.00010 0.00000 -0.00062 -0.00062 1.78529 A3 1.47532 0.00010 0.00000 0.00439 0.00439 1.47971 A4 2.09521 0.00000 0.00000 -0.00186 -0.00187 2.09334 A5 1.99752 0.00004 0.00000 0.00160 0.00159 1.99911 A6 2.10706 -0.00006 0.00000 -0.00177 -0.00178 2.10528 A7 1.82326 0.00002 0.00000 0.00003 0.00004 1.82330 A8 1.78595 -0.00005 0.00000 -0.00239 -0.00241 1.78354 A9 1.47601 0.00006 0.00000 0.00484 0.00484 1.48085 A10 2.09462 -0.00001 0.00000 0.00019 0.00019 2.09480 A11 1.99797 0.00002 0.00000 0.00069 0.00069 1.99865 A12 2.10668 -0.00002 0.00000 -0.00183 -0.00183 2.10484 A13 1.59472 -0.00004 0.00000 -0.00450 -0.00449 1.59023 A14 1.58305 0.00000 0.00000 0.00398 0.00399 1.58704 A15 1.90440 0.00003 0.00000 0.00051 0.00048 1.90489 A16 2.01031 -0.00002 0.00000 -0.00033 -0.00033 2.00998 A17 2.09536 0.00003 0.00000 0.00072 0.00072 2.09608 A18 2.09388 -0.00001 0.00000 -0.00042 -0.00042 2.09346 A19 1.90489 0.00002 0.00000 -0.00028 -0.00031 1.90458 A20 1.59335 -0.00002 0.00000 0.00179 0.00180 1.59515 A21 1.58376 0.00001 0.00000 -0.00010 -0.00009 1.58367 A22 2.09592 0.00000 0.00000 -0.00089 -0.00089 2.09503 A23 2.09367 0.00000 0.00000 0.00028 0.00028 2.09395 A24 2.00999 0.00000 0.00000 0.00004 0.00004 2.01003 A25 2.07171 -0.00011 0.00000 -0.00175 -0.00176 2.06995 A26 2.13044 0.00002 0.00000 -0.00088 -0.00088 2.12955 A27 2.05725 0.00009 0.00000 0.00130 0.00129 2.05854 A28 2.13029 0.00000 0.00000 0.00002 0.00002 2.13032 A29 2.07152 -0.00007 0.00000 -0.00166 -0.00166 2.06986 A30 2.05744 0.00007 0.00000 0.00062 0.00061 2.05805 D1 -0.91975 0.00003 0.00000 0.01004 0.01005 -0.90970 D2 1.09106 0.00001 0.00000 0.00972 0.00972 1.10078 D3 -3.05920 0.00001 0.00000 0.01105 0.01105 -3.04815 D4 1.27647 0.00001 0.00000 0.00828 0.00828 1.28475 D5 -2.99591 -0.00001 0.00000 0.00797 0.00796 -2.98795 D6 -0.86298 -0.00001 0.00000 0.00929 0.00929 -0.85369 D7 -2.90718 -0.00003 0.00000 0.00732 0.00732 -2.89985 D8 -0.89637 -0.00005 0.00000 0.00701 0.00700 -0.88937 D9 1.23656 -0.00005 0.00000 0.00833 0.00833 1.24489 D10 1.00913 0.00003 0.00000 -0.00020 -0.00020 1.00893 D11 -1.89413 0.00005 0.00000 0.00473 0.00472 -1.88940 D12 3.01455 0.00003 0.00000 0.00017 0.00016 3.01472 D13 0.11129 0.00005 0.00000 0.00510 0.00509 0.11638 D14 -0.57802 -0.00002 0.00000 -0.00463 -0.00463 -0.58265 D15 2.80191 0.00000 0.00000 0.00030 0.00030 2.80221 D16 3.05694 0.00001 0.00000 0.01123 0.01123 3.06817 D17 0.91734 0.00001 0.00000 0.01151 0.01151 0.92884 D18 -1.09314 0.00001 0.00000 0.01142 0.01142 -1.08171 D19 0.86110 0.00003 0.00000 0.01214 0.01214 0.87324 D20 -1.27850 0.00003 0.00000 0.01242 0.01242 -1.26608 D21 2.99421 0.00004 0.00000 0.01233 0.01233 3.00655 D22 -1.23818 0.00004 0.00000 0.01311 0.01311 -1.22507 D23 2.90540 0.00004 0.00000 0.01338 0.01339 2.91879 D24 0.89493 0.00005 0.00000 0.01330 0.01330 0.90823 D25 1.89491 -0.00006 0.00000 -0.00946 -0.00945 1.88546 D26 -1.00902 -0.00002 0.00000 -0.00310 -0.00309 -1.01211 D27 -0.11099 -0.00004 0.00000 -0.00783 -0.00783 -0.11882 D28 -3.01492 -0.00001 0.00000 -0.00147 -0.00147 -3.01639 D29 -2.80037 -0.00002 0.00000 -0.00557 -0.00557 -2.80594 D30 0.57888 0.00001 0.00000 0.00079 0.00079 0.57967 D31 0.00094 0.00002 0.00000 -0.01149 -0.01149 -0.01055 D32 1.80247 0.00001 0.00000 -0.00987 -0.00987 1.79260 D33 -1.78748 -0.00001 0.00000 -0.01131 -0.01130 -1.79879 D34 -1.80171 0.00003 0.00000 -0.00653 -0.00653 -1.80824 D35 -0.00017 0.00002 0.00000 -0.00491 -0.00491 -0.00509 D36 2.69306 0.00001 0.00000 -0.00635 -0.00635 2.68671 D37 1.78824 0.00004 0.00000 -0.00637 -0.00638 1.78186 D38 -2.69341 0.00003 0.00000 -0.00475 -0.00476 -2.69817 D39 -0.00018 0.00001 0.00000 -0.00619 -0.00619 -0.00637 D40 0.00024 -0.00001 0.00000 -0.00143 -0.00143 -0.00120 D41 2.90533 -0.00004 0.00000 -0.00662 -0.00663 2.89871 D42 -2.90557 0.00005 0.00000 0.00527 0.00528 -2.90029 D43 -0.00047 0.00001 0.00000 0.00009 0.00009 -0.00039 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.021078 0.001800 NO RMS Displacement 0.006417 0.001200 NO Predicted change in Energy=-3.281276D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092898 -1.530604 0.328887 2 6 0 0.117450 1.174109 0.326756 3 6 0 1.723068 -0.510692 -1.602428 4 1 0 2.766927 -0.719471 -1.396878 5 1 0 1.208023 -1.265491 -2.189855 6 6 0 1.261722 0.796083 -1.597726 7 1 0 1.943463 1.611531 -1.383706 8 1 0 0.389268 1.065705 -2.185940 9 1 0 -0.140638 2.229573 0.286479 10 1 0 1.571010 -2.506462 0.290232 11 6 0 1.000402 0.713681 1.286773 12 1 0 1.509721 1.440452 1.918020 13 6 0 1.478403 -0.610269 1.287319 14 1 0 2.334625 -0.843006 1.918862 15 1 0 0.096235 -1.500373 -0.096402 16 1 0 -0.627118 0.512366 -0.100853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.875235 0.000000 3 C 2.273173 3.022965 0.000000 4 H 2.537435 3.684602 1.084196 0.000000 5 H 2.535271 3.670740 1.086308 1.832248 0.000000 6 C 3.025527 2.270660 1.385829 2.145434 2.145598 7 H 3.678240 2.539949 2.144818 2.472214 3.077013 8 H 3.682428 2.529680 2.145818 3.076156 2.470800 9 H 3.957567 1.087306 3.814501 4.470401 4.490723 10 H 1.087375 3.957370 2.754702 2.733111 2.796891 11 C 2.441908 1.383196 3.220065 3.518028 4.005892 12 H 3.395034 2.131075 4.030637 4.151431 4.928264 13 C 1.383554 2.441081 2.901795 2.979452 3.548684 14 H 2.131360 3.394027 3.589417 3.346084 4.281271 15 H 1.084031 2.707835 2.427791 3.071423 2.381971 16 H 2.704968 1.084036 2.970648 3.836228 3.300371 6 7 8 9 10 6 C 0.000000 7 H 1.084219 0.000000 8 H 1.086217 1.832219 0.000000 9 H 2.751679 2.741344 2.783567 0.000000 10 H 3.816655 4.460791 4.504256 5.035849 0.000000 11 C 2.897484 2.971019 3.543606 2.144874 3.418773 12 H 3.582902 3.334485 4.270637 2.451188 4.269845 13 C 3.216871 3.505288 4.007322 3.418723 2.144366 14 H 4.025435 4.133366 4.927169 4.269934 2.450026 15 H 2.980947 3.841009 3.322167 3.757020 1.826654 16 H 2.426694 3.075997 2.384705 1.826332 3.754735 11 12 13 14 15 11 C 0.000000 12 H 1.089070 0.000000 13 C 1.407597 2.145744 0.000000 14 H 2.145452 2.427889 1.089096 0.000000 15 H 2.762739 3.834618 2.148804 3.082825 0.000000 16 H 2.148221 3.082738 2.760533 3.832519 2.138779 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.448996 -1.438574 0.487674 2 6 0 0.444513 1.436654 0.492060 3 6 0 -1.577524 -0.693583 -0.223324 4 1 0 -1.476934 -1.242698 -1.152753 5 1 0 -2.076077 -1.230451 0.578724 6 6 0 -1.575061 0.692222 -0.231153 7 1 0 -1.467732 1.229459 -1.166774 8 1 0 -2.076584 1.240287 0.561290 9 1 0 0.390441 2.517193 0.383678 10 1 0 0.397927 -2.518639 0.372621 11 6 0 1.321821 0.705830 -0.288616 12 1 0 1.865629 1.218296 -1.080907 13 6 0 1.323466 -0.701764 -0.291194 14 1 0 1.868315 -1.209586 -1.085792 15 1 0 0.132105 -1.073668 1.458007 16 1 0 0.125650 1.065101 1.459226 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3381406 3.4591492 2.2556693 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9702612349 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\ts_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000188 -0.000244 -0.000407 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543892246 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0103 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 0.000038849 0.000314286 0.000442248 2 6 0.000032042 -0.000178502 0.000064444 3 6 0.000057413 -0.000275991 0.000099000 4 1 -0.000019818 0.000040658 0.000004151 5 1 0.000038645 -0.000025486 -0.000012341 6 6 -0.000112097 0.000184199 0.000062310 7 1 -0.000002682 0.000011334 -0.000071088 8 1 -0.000070450 0.000021623 0.000032690 9 1 0.000004205 -0.000007490 -0.000030571 10 1 -0.000093748 0.000019073 -0.000101603 11 6 0.000230124 -0.000254993 -0.000182162 12 1 -0.000013626 -0.000107754 0.000169008 13 6 -0.000020913 0.000151029 -0.000353521 14 1 -0.000058806 0.000055653 0.000118028 15 1 0.000031242 -0.000006065 -0.000146801 16 1 -0.000040382 0.000058427 -0.000093791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442248 RMS 0.000137365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000454722 RMS 0.000082457 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 12 13 14 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03823 0.00074 0.01038 0.01211 0.01244 Eigenvalues --- 0.01780 0.01963 0.02577 0.02686 0.02987 Eigenvalues --- 0.03439 0.03540 0.04220 0.04392 0.04806 Eigenvalues --- 0.04953 0.05154 0.05412 0.06013 0.06208 Eigenvalues --- 0.07688 0.08107 0.09160 0.10404 0.10562 Eigenvalues --- 0.12165 0.17617 0.17720 0.28106 0.28796 Eigenvalues --- 0.28957 0.29343 0.29366 0.29570 0.29698 Eigenvalues --- 0.29776 0.30984 0.32365 0.39650 0.39878 Eigenvalues --- 0.40953 0.81581 Eigenvectors required to have negative eigenvalues: R5 R1 D38 D36 D30 1 0.58995 0.58385 -0.19286 0.18090 -0.17000 D14 D29 D15 D34 R15 1 0.15468 -0.14571 0.13534 0.12001 0.11745 RFO step: Lambda0=3.940712201D-07 Lambda=-9.48004729D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00777260 RMS(Int)= 0.00003139 Iteration 2 RMS(Cart)= 0.00003919 RMS(Int)= 0.00001019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29567 -0.00009 0.00000 -0.00524 -0.00524 4.29044 R2 2.05484 -0.00005 0.00000 -0.00008 -0.00008 2.05476 R3 2.61454 -0.00030 0.00000 -0.00031 -0.00031 2.61423 R4 2.04852 0.00003 0.00000 0.00000 0.00000 2.04852 R5 4.29093 -0.00011 0.00000 0.00479 0.00479 4.29571 R6 2.05471 -0.00001 0.00000 -0.00003 -0.00003 2.05468 R7 2.61386 0.00002 0.00000 -0.00015 -0.00014 2.61372 R8 2.04853 0.00003 0.00000 -0.00004 -0.00004 2.04849 R9 2.04883 -0.00003 0.00000 0.00003 0.00003 2.04886 R10 2.05282 0.00001 0.00000 -0.00007 -0.00007 2.05276 R11 2.61884 0.00019 0.00000 0.00008 0.00008 2.61891 R12 2.04888 -0.00001 0.00000 -0.00009 -0.00009 2.04879 R13 2.05265 0.00004 0.00000 0.00008 0.00008 2.05274 R14 2.05804 0.00002 0.00000 0.00003 0.00003 2.05807 R15 2.65997 -0.00045 0.00000 -0.00067 -0.00067 2.65931 R16 2.05809 0.00001 0.00000 -0.00003 -0.00003 2.05806 A1 1.82406 -0.00009 0.00000 -0.00037 -0.00035 1.82370 A2 1.78529 0.00014 0.00000 -0.00068 -0.00070 1.78459 A3 1.47971 -0.00014 0.00000 -0.00043 -0.00043 1.47928 A4 2.09334 0.00001 0.00000 0.00141 0.00141 2.09476 A5 1.99911 -0.00005 0.00000 -0.00065 -0.00065 1.99846 A6 2.10528 0.00006 0.00000 -0.00021 -0.00021 2.10507 A7 1.82330 -0.00005 0.00000 0.00050 0.00051 1.82381 A8 1.78354 0.00009 0.00000 0.00162 0.00160 1.78514 A9 1.48085 -0.00007 0.00000 -0.00403 -0.00403 1.47682 A10 2.09480 0.00000 0.00000 -0.00005 -0.00005 2.09475 A11 1.99865 -0.00003 0.00000 -0.00016 -0.00017 1.99849 A12 2.10484 0.00004 0.00000 0.00095 0.00095 2.10579 A13 1.59023 0.00005 0.00000 0.00456 0.00458 1.59481 A14 1.58704 0.00003 0.00000 -0.00288 -0.00286 1.58418 A15 1.90489 -0.00008 0.00000 0.00012 0.00007 1.90496 A16 2.00998 -0.00001 0.00000 -0.00016 -0.00016 2.00983 A17 2.09608 -0.00001 0.00000 -0.00111 -0.00111 2.09496 A18 2.09346 0.00002 0.00000 0.00050 0.00051 2.09397 A19 1.90458 -0.00011 0.00000 -0.00017 -0.00022 1.90436 A20 1.59515 0.00009 0.00000 -0.00331 -0.00329 1.59186 A21 1.58367 -0.00001 0.00000 0.00242 0.00244 1.58611 A22 2.09503 -0.00002 0.00000 0.00042 0.00043 2.09545 A23 2.09395 0.00005 0.00000 -0.00010 -0.00010 2.09385 A24 2.01003 -0.00002 0.00000 0.00014 0.00014 2.01017 A25 2.06995 0.00016 0.00000 0.00051 0.00051 2.07046 A26 2.12955 -0.00001 0.00000 0.00062 0.00062 2.13017 A27 2.05854 -0.00013 0.00000 -0.00036 -0.00036 2.05818 A28 2.13032 0.00000 0.00000 -0.00057 -0.00057 2.12975 A29 2.06986 0.00012 0.00000 0.00093 0.00093 2.07079 A30 2.05805 -0.00009 0.00000 0.00018 0.00018 2.05822 D1 -0.90970 -0.00006 0.00000 -0.01475 -0.01475 -0.92446 D2 1.10078 -0.00007 0.00000 -0.01487 -0.01488 1.08590 D3 -3.04815 -0.00006 0.00000 -0.01551 -0.01551 -3.06366 D4 1.28475 -0.00002 0.00000 -0.01365 -0.01365 1.27110 D5 -2.98795 -0.00002 0.00000 -0.01377 -0.01378 -3.00173 D6 -0.85369 -0.00001 0.00000 -0.01441 -0.01441 -0.86810 D7 -2.89985 0.00002 0.00000 -0.01397 -0.01397 -2.91382 D8 -0.88937 0.00002 0.00000 -0.01409 -0.01409 -0.90346 D9 1.24489 0.00003 0.00000 -0.01472 -0.01472 1.23016 D10 1.00893 0.00003 0.00000 0.00223 0.00222 1.01115 D11 -1.88940 -0.00005 0.00000 -0.00039 -0.00039 -1.88980 D12 3.01472 0.00003 0.00000 0.00199 0.00198 3.01669 D13 0.11638 -0.00005 0.00000 -0.00063 -0.00064 0.11575 D14 -0.58265 0.00009 0.00000 0.00320 0.00320 -0.57945 D15 2.80221 0.00001 0.00000 0.00058 0.00058 2.80279 D16 3.06817 -0.00001 0.00000 -0.01400 -0.01400 3.05417 D17 0.92884 0.00000 0.00000 -0.01300 -0.01300 0.91584 D18 -1.08171 0.00002 0.00000 -0.01313 -0.01313 -1.09484 D19 0.87324 -0.00004 0.00000 -0.01493 -0.01493 0.85832 D20 -1.26608 -0.00003 0.00000 -0.01393 -0.01394 -1.28002 D21 3.00655 -0.00001 0.00000 -0.01406 -0.01406 2.99248 D22 -1.22507 -0.00006 0.00000 -0.01514 -0.01513 -1.24021 D23 2.91879 -0.00005 0.00000 -0.01414 -0.01414 2.90464 D24 0.90823 -0.00003 0.00000 -0.01427 -0.01427 0.89396 D25 1.88546 0.00005 0.00000 0.00639 0.00640 1.89186 D26 -1.01211 -0.00003 0.00000 0.00276 0.00277 -1.00934 D27 -0.11882 0.00005 0.00000 0.00459 0.00460 -0.11422 D28 -3.01639 -0.00004 0.00000 0.00096 0.00097 -3.01541 D29 -2.80594 0.00003 0.00000 0.00280 0.00279 -2.80315 D30 0.57967 -0.00005 0.00000 -0.00083 -0.00083 0.57884 D31 -0.01055 -0.00001 0.00000 0.01592 0.01592 0.00536 D32 1.79260 0.00001 0.00000 0.01185 0.01185 1.80445 D33 -1.79879 0.00004 0.00000 0.01305 0.01306 -1.78573 D34 -1.80824 -0.00002 0.00000 0.01065 0.01066 -1.79758 D35 -0.00509 0.00001 0.00000 0.00659 0.00659 0.00150 D36 2.68671 0.00004 0.00000 0.00779 0.00780 2.69451 D37 1.78186 -0.00003 0.00000 0.01264 0.01263 1.79450 D38 -2.69817 0.00000 0.00000 0.00857 0.00856 -2.68960 D39 -0.00637 0.00003 0.00000 0.00978 0.00978 0.00340 D40 -0.00120 0.00000 0.00000 0.00200 0.00200 0.00080 D41 2.89871 0.00011 0.00000 0.00471 0.00470 2.90340 D42 -2.90029 -0.00012 0.00000 -0.00172 -0.00171 -2.90200 D43 -0.00039 -0.00001 0.00000 0.00099 0.00099 0.00060 Item Value Threshold Converged? Maximum Force 0.000455 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.027425 0.001800 NO RMS Displacement 0.007772 0.001200 NO Predicted change in Energy=-4.566176D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.090113 -1.529454 0.326494 2 6 0 0.120311 1.176837 0.329620 3 6 0 1.728028 -0.510046 -1.599277 4 1 0 2.772941 -0.708621 -1.388958 5 1 0 1.222536 -1.271176 -2.186770 6 6 0 1.256434 0.793116 -1.601542 7 1 0 1.931913 1.615467 -1.394438 8 1 0 0.379692 1.051875 -2.188339 9 1 0 -0.134041 2.233234 0.290457 10 1 0 1.563246 -2.507625 0.286189 11 6 0 1.003381 0.712751 1.287654 12 1 0 1.513475 1.436717 1.921517 13 6 0 1.477896 -0.612078 1.286607 14 1 0 2.331591 -0.848616 1.920129 15 1 0 0.094615 -1.493585 -0.101075 16 1 0 -0.626672 0.518336 -0.098728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874811 0.000000 3 C 2.270402 3.025057 0.000000 4 H 2.539381 3.680341 1.084210 0.000000 5 H 2.529968 3.679658 1.086273 1.832138 0.000000 6 C 3.023131 2.273193 1.385870 2.144807 2.145913 7 H 3.682495 2.539030 2.145072 2.471587 3.076315 8 H 3.673193 2.534366 2.145833 3.076686 2.471225 9 H 3.956978 1.087291 3.816278 4.463798 4.500871 10 H 1.087335 3.957172 2.751809 2.739689 2.785752 11 C 2.441073 1.383119 3.217874 3.509401 4.006946 12 H 3.394334 2.131333 4.028884 4.141011 4.929031 13 C 1.383391 2.441122 2.898500 2.974073 3.544569 14 H 2.131778 3.394398 3.586800 3.341324 4.274947 15 H 1.084028 2.705053 2.424870 3.073799 2.381553 16 H 2.705847 1.084016 2.975538 3.837641 3.313886 6 7 8 9 10 6 C 0.000000 7 H 1.084170 0.000000 8 H 1.086262 1.832295 0.000000 9 H 2.754455 2.736544 2.793556 0.000000 10 H 3.814780 4.467696 4.493788 5.035528 0.000000 11 C 2.901371 2.978370 3.547749 2.144762 3.418655 12 H 3.590576 3.347028 4.280710 2.451348 4.270200 13 C 3.219475 3.515123 4.006250 3.418546 2.145045 14 H 4.031552 4.149433 4.929633 4.270008 2.452024 15 H 2.971569 3.835968 3.304135 3.754298 1.826233 16 H 2.424880 3.070654 2.379896 1.826205 3.755042 11 12 13 14 15 11 C 0.000000 12 H 1.089084 0.000000 13 C 1.407244 2.145213 0.000000 14 H 2.145234 2.427357 1.089080 0.000000 15 H 2.760858 3.832846 2.148530 3.083068 0.000000 16 H 2.148704 3.083025 2.761557 3.833492 2.137308 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443527 -1.437292 0.490647 2 6 0 0.449813 1.437511 0.488504 3 6 0 -1.576302 -0.691050 -0.229171 4 1 0 -1.472158 -1.231178 -1.163477 5 1 0 -2.077299 -1.235990 0.565832 6 6 0 -1.576526 0.694815 -0.225470 7 1 0 -1.473991 1.240400 -1.156732 8 1 0 -2.075014 1.235220 0.574179 9 1 0 0.398805 2.517775 0.376115 10 1 0 0.389166 -2.517741 0.381231 11 6 0 1.324112 0.701278 -0.290329 12 1 0 1.872070 1.209630 -1.082430 13 6 0 1.321540 -0.705964 -0.289111 14 1 0 1.868096 -1.217722 -1.079981 15 1 0 0.124305 -1.066744 1.458071 16 1 0 0.129034 1.070558 1.456768 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3399755 3.4586572 2.2554870 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9813017940 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\ts_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000255 0.000137 0.001138 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543895834 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0103 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 0.000011366 0.000232100 0.000144320 2 6 0.000031183 -0.000124937 -0.000039531 3 6 0.000058982 -0.000207013 0.000009578 4 1 0.000001163 -0.000012183 -0.000022977 5 1 -0.000013335 -0.000019661 0.000013824 6 6 -0.000037480 0.000180011 0.000074235 7 1 -0.000000896 0.000006093 -0.000007541 8 1 -0.000016401 0.000037424 0.000001019 9 1 -0.000014944 -0.000004151 -0.000014360 10 1 -0.000007283 0.000024493 -0.000018844 11 6 0.000057782 -0.000028724 -0.000058112 12 1 0.000016150 -0.000044233 0.000059694 13 6 -0.000045573 -0.000031040 -0.000129574 14 1 -0.000009183 0.000031910 0.000034479 15 1 -0.000003152 -0.000053405 -0.000042487 16 1 -0.000028378 0.000013315 -0.000003723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232100 RMS 0.000068386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181198 RMS 0.000038836 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 12 13 14 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03470 0.00162 0.01032 0.01175 0.01251 Eigenvalues --- 0.01747 0.01954 0.02463 0.02682 0.02980 Eigenvalues --- 0.03446 0.03537 0.04202 0.04383 0.04817 Eigenvalues --- 0.04981 0.05145 0.05372 0.06034 0.06210 Eigenvalues --- 0.07691 0.08100 0.09153 0.10424 0.10619 Eigenvalues --- 0.12159 0.17613 0.17715 0.28106 0.28797 Eigenvalues --- 0.28957 0.29343 0.29368 0.29569 0.29702 Eigenvalues --- 0.29778 0.30989 0.32407 0.39650 0.39882 Eigenvalues --- 0.41321 0.81315 Eigenvectors required to have negative eigenvalues: R1 R5 D38 D36 D30 1 0.59313 0.58375 -0.19549 0.17454 -0.17009 D14 D29 D15 R15 D34 1 0.16027 -0.13984 0.13529 0.10861 0.10681 RFO step: Lambda0=1.416982838D-07 Lambda=-1.58462045D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00268136 RMS(Int)= 0.00000384 Iteration 2 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29044 -0.00004 0.00000 0.00331 0.00331 4.29375 R2 2.05476 -0.00002 0.00000 -0.00006 -0.00006 2.05471 R3 2.61423 -0.00016 0.00000 -0.00084 -0.00084 2.61339 R4 2.04852 0.00002 0.00000 0.00000 0.00000 2.04852 R5 4.29571 -0.00006 0.00000 -0.00114 -0.00114 4.29458 R6 2.05468 0.00000 0.00000 0.00003 0.00003 2.05472 R7 2.61372 -0.00001 0.00000 -0.00023 -0.00023 2.61348 R8 2.04849 0.00001 0.00000 0.00002 0.00002 2.04852 R9 2.04886 0.00000 0.00000 -0.00003 -0.00003 2.04883 R10 2.05276 0.00001 0.00000 0.00005 0.00005 2.05281 R11 2.61891 0.00018 0.00000 -0.00003 -0.00003 2.61889 R12 2.04879 0.00000 0.00000 0.00004 0.00004 2.04883 R13 2.05274 0.00002 0.00000 0.00006 0.00006 2.05280 R14 2.05807 0.00001 0.00000 0.00002 0.00002 2.05810 R15 2.65931 -0.00015 0.00000 -0.00012 -0.00012 2.65918 R16 2.05806 0.00001 0.00000 0.00003 0.00003 2.05809 A1 1.82370 -0.00005 0.00000 -0.00031 -0.00031 1.82339 A2 1.78459 0.00007 0.00000 0.00070 0.00070 1.78529 A3 1.47928 -0.00002 0.00000 -0.00196 -0.00196 1.47732 A4 2.09476 -0.00001 0.00000 0.00008 0.00008 2.09483 A5 1.99846 -0.00002 0.00000 -0.00043 -0.00043 1.99802 A6 2.10507 0.00003 0.00000 0.00100 0.00100 2.10607 A7 1.82381 -0.00003 0.00000 -0.00036 -0.00036 1.82346 A8 1.78514 0.00004 0.00000 -0.00014 -0.00014 1.78500 A9 1.47682 0.00000 0.00000 0.00049 0.00049 1.47731 A10 2.09475 -0.00001 0.00000 0.00016 0.00016 2.09491 A11 1.99849 -0.00001 0.00000 -0.00038 -0.00038 1.99810 A12 2.10579 0.00001 0.00000 0.00023 0.00023 2.10602 A13 1.59481 0.00003 0.00000 -0.00119 -0.00119 1.59363 A14 1.58418 0.00002 0.00000 0.00051 0.00051 1.58469 A15 1.90496 -0.00006 0.00000 -0.00041 -0.00041 1.90455 A16 2.00983 -0.00001 0.00000 0.00016 0.00016 2.00999 A17 2.09496 0.00000 0.00000 0.00027 0.00027 2.09523 A18 2.09397 0.00001 0.00000 0.00005 0.00005 2.09402 A19 1.90436 -0.00004 0.00000 0.00006 0.00005 1.90441 A20 1.59186 0.00004 0.00000 0.00180 0.00180 1.59366 A21 1.58611 -0.00001 0.00000 -0.00180 -0.00180 1.58432 A22 2.09545 0.00000 0.00000 -0.00013 -0.00013 2.09532 A23 2.09385 0.00002 0.00000 0.00024 0.00024 2.09410 A24 2.01017 -0.00002 0.00000 -0.00015 -0.00015 2.01002 A25 2.07046 0.00008 0.00000 0.00078 0.00078 2.07123 A26 2.13017 -0.00002 0.00000 -0.00024 -0.00024 2.12993 A27 2.05818 -0.00006 0.00000 -0.00043 -0.00043 2.05775 A28 2.12975 0.00000 0.00000 0.00018 0.00017 2.12992 A29 2.07079 0.00005 0.00000 0.00039 0.00040 2.07119 A30 2.05822 -0.00004 0.00000 -0.00047 -0.00047 2.05776 D1 -0.92446 0.00000 0.00000 0.00458 0.00458 -0.91988 D2 1.08590 -0.00001 0.00000 0.00473 0.00473 1.09063 D3 -3.06366 0.00000 0.00000 0.00490 0.00490 -3.05876 D4 1.27110 0.00000 0.00000 0.00486 0.00486 1.27596 D5 -3.00173 -0.00001 0.00000 0.00500 0.00500 -2.99672 D6 -0.86810 0.00000 0.00000 0.00518 0.00518 -0.86292 D7 -2.91382 0.00003 0.00000 0.00550 0.00550 -2.90831 D8 -0.90346 0.00002 0.00000 0.00565 0.00565 -0.89781 D9 1.23016 0.00003 0.00000 0.00583 0.00583 1.23599 D10 1.01115 0.00003 0.00000 -0.00088 -0.00088 1.01027 D11 -1.88980 0.00001 0.00000 -0.00132 -0.00132 -1.89112 D12 3.01669 0.00001 0.00000 -0.00072 -0.00072 3.01597 D13 0.11575 -0.00001 0.00000 -0.00116 -0.00116 0.11459 D14 -0.57945 0.00001 0.00000 0.00080 0.00080 -0.57865 D15 2.80279 -0.00001 0.00000 0.00036 0.00036 2.80315 D16 3.05417 0.00001 0.00000 0.00506 0.00506 3.05924 D17 0.91584 0.00000 0.00000 0.00443 0.00443 0.92027 D18 -1.09484 0.00002 0.00000 0.00459 0.00459 -1.09026 D19 0.85832 0.00001 0.00000 0.00511 0.00511 0.86343 D20 -1.28002 0.00000 0.00000 0.00448 0.00448 -1.27553 D21 2.99248 0.00002 0.00000 0.00464 0.00464 2.99712 D22 -1.24021 -0.00001 0.00000 0.00478 0.00478 -1.23543 D23 2.90464 -0.00001 0.00000 0.00415 0.00415 2.90879 D24 0.89396 0.00000 0.00000 0.00430 0.00430 0.89826 D25 1.89186 -0.00001 0.00000 -0.00047 -0.00047 1.89138 D26 -1.00934 -0.00003 0.00000 -0.00094 -0.00094 -1.01028 D27 -0.11422 0.00000 0.00000 0.00000 0.00000 -0.11422 D28 -3.01541 -0.00002 0.00000 -0.00047 -0.00047 -3.01588 D29 -2.80315 0.00002 0.00000 0.00008 0.00007 -2.80308 D30 0.57884 0.00000 0.00000 -0.00040 -0.00039 0.57845 D31 0.00536 -0.00002 0.00000 -0.00567 -0.00567 -0.00031 D32 1.80445 -0.00001 0.00000 -0.00345 -0.00345 1.80100 D33 -1.78573 0.00001 0.00000 -0.00358 -0.00358 -1.78931 D34 -1.79758 -0.00002 0.00000 -0.00404 -0.00403 -1.80162 D35 0.00150 0.00000 0.00000 -0.00181 -0.00181 -0.00031 D36 2.69451 0.00001 0.00000 -0.00194 -0.00194 2.69257 D37 1.79450 -0.00004 0.00000 -0.00528 -0.00528 1.78921 D38 -2.68960 -0.00002 0.00000 -0.00306 -0.00306 -2.69266 D39 0.00340 0.00000 0.00000 -0.00319 -0.00319 0.00022 D40 0.00080 0.00000 0.00000 -0.00073 -0.00073 0.00007 D41 2.90340 0.00003 0.00000 -0.00018 -0.00018 2.90322 D42 -2.90200 -0.00004 0.00000 -0.00136 -0.00136 -2.90336 D43 0.00060 -0.00001 0.00000 -0.00081 -0.00081 -0.00021 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.010544 0.001800 NO RMS Displacement 0.002681 0.001200 NO Predicted change in Energy=-7.216360D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091299 -1.529451 0.327980 2 6 0 0.119708 1.175733 0.328779 3 6 0 1.726273 -0.510349 -1.600990 4 1 0 2.770979 -0.712291 -1.392938 5 1 0 1.216957 -1.269659 -2.187582 6 6 0 1.258201 0.794068 -1.600687 7 1 0 1.936057 1.614121 -1.392128 8 1 0 0.382117 1.056590 -2.186853 9 1 0 -0.136103 2.231776 0.289083 10 1 0 1.565760 -2.506951 0.287817 11 6 0 1.002563 0.713023 1.287500 12 1 0 1.511624 1.437155 1.922026 13 6 0 1.478175 -0.611344 1.287119 14 1 0 2.331857 -0.846448 1.921217 15 1 0 0.096213 -1.495217 -0.100679 16 1 0 -0.626219 0.516376 -0.100123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874372 0.000000 3 C 2.272155 3.024555 0.000000 4 H 2.539810 3.682144 1.084194 0.000000 5 H 2.532061 3.676407 1.086299 1.832240 0.000000 6 C 3.024293 2.272592 1.385855 2.144941 2.145953 7 H 3.681634 2.540241 2.144995 2.471698 3.076692 8 H 3.676266 2.532085 2.145993 3.076671 2.471516 9 H 3.956622 1.087310 3.815766 4.466302 4.497186 10 H 1.087305 3.956628 2.753140 2.738301 2.789293 11 C 2.440747 1.382996 3.219281 3.513341 4.006642 12 H 3.393878 2.131714 4.031189 4.146695 4.929761 13 C 1.382947 2.440797 2.900504 2.977287 3.546147 14 H 2.131639 3.393918 3.589658 3.345811 4.278357 15 H 1.084028 2.705357 2.424458 3.072016 2.379519 16 H 2.705282 1.084028 2.973380 3.836919 3.308278 6 7 8 9 10 6 C 0.000000 7 H 1.084192 0.000000 8 H 1.086293 1.832255 0.000000 9 H 2.753601 2.738944 2.789242 0.000000 10 H 3.815464 4.465710 4.497091 5.035065 0.000000 11 C 2.900610 2.977212 3.546000 2.144762 3.418303 12 H 3.589887 3.345904 4.278259 2.452127 4.269607 13 C 3.219160 3.512934 4.006473 3.418377 2.144669 14 H 4.030861 4.146000 4.929430 4.269679 2.451973 15 H 2.973393 3.836775 3.308411 3.754512 1.825953 16 H 2.424839 3.072389 2.379709 1.826005 3.754434 11 12 13 14 15 11 C 0.000000 12 H 1.089098 0.000000 13 C 1.407180 2.144894 0.000000 14 H 2.144895 2.426443 1.089095 0.000000 15 H 2.761310 3.833213 2.148728 3.083354 0.000000 16 H 2.148743 3.083390 2.761280 3.833187 2.137385 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446295 -1.437296 0.489416 2 6 0 0.447680 1.437076 0.489504 3 6 0 -1.577147 -0.692350 -0.227123 4 1 0 -1.474612 -1.235499 -1.159835 5 1 0 -2.076341 -1.234755 0.570779 6 6 0 -1.576606 0.693504 -0.227464 7 1 0 -1.473366 1.236198 -1.160361 8 1 0 -2.075178 1.236760 0.570239 9 1 0 0.395248 2.517446 0.378632 10 1 0 0.392964 -2.517618 0.378549 11 6 0 1.323322 0.703048 -0.289683 12 1 0 1.871512 1.212422 -1.080985 13 6 0 1.322659 -0.704131 -0.289685 14 1 0 1.870204 -1.214021 -1.081099 15 1 0 0.125685 -1.068713 1.457131 16 1 0 0.126671 1.068672 1.457155 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3408992 3.4573624 2.2550832 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9782031403 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\ts_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000070 -0.000024 -0.000526 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543896503 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0103 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 -0.000036903 -0.000082914 -0.000041312 2 6 -0.000028329 0.000019017 -0.000010967 3 6 0.000049350 -0.000057264 -0.000035442 4 1 -0.000001977 -0.000011232 0.000007439 5 1 0.000006754 -0.000007848 0.000018497 6 6 -0.000026702 0.000074224 -0.000021894 7 1 -0.000009056 0.000005668 0.000010119 8 1 0.000004599 0.000010243 0.000008940 9 1 0.000003121 -0.000000027 0.000003747 10 1 0.000006159 -0.000002457 -0.000001749 11 6 0.000015115 0.000018143 0.000011337 12 1 -0.000012462 0.000009606 -0.000004877 13 6 0.000043898 0.000037044 0.000031464 14 1 -0.000008702 -0.000014251 0.000005602 15 1 -0.000007966 0.000010238 0.000013855 16 1 0.000003100 -0.000008193 0.000005242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082914 RMS 0.000025840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097952 RMS 0.000015224 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 12 13 14 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03418 0.00144 0.01050 0.01105 0.01245 Eigenvalues --- 0.01791 0.01947 0.02417 0.02686 0.02980 Eigenvalues --- 0.03448 0.03541 0.04191 0.04411 0.04862 Eigenvalues --- 0.04998 0.05166 0.05381 0.06035 0.06209 Eigenvalues --- 0.07683 0.08099 0.09143 0.10431 0.10655 Eigenvalues --- 0.12161 0.17615 0.17709 0.28106 0.28797 Eigenvalues --- 0.28957 0.29343 0.29372 0.29572 0.29707 Eigenvalues --- 0.29778 0.31005 0.32427 0.39650 0.39883 Eigenvalues --- 0.41440 0.80930 Eigenvectors required to have negative eigenvalues: R1 R5 D38 D36 D30 1 0.59172 0.57997 -0.20178 0.17417 -0.17164 D14 D29 D15 D32 R15 1 0.16122 -0.13519 0.12998 -0.10735 0.10639 RFO step: Lambda0=2.608570394D-09 Lambda=-8.65781852D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015848 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29375 0.00002 0.00000 0.00025 0.00025 4.29400 R2 2.05471 0.00001 0.00000 0.00000 0.00000 2.05471 R3 2.61339 0.00007 0.00000 0.00031 0.00031 2.61370 R4 2.04852 0.00000 0.00000 0.00001 0.00001 2.04852 R5 4.29458 0.00001 0.00000 -0.00051 -0.00051 4.29407 R6 2.05472 0.00000 0.00000 -0.00001 -0.00001 2.05471 R7 2.61348 0.00002 0.00000 0.00015 0.00015 2.61363 R8 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R9 2.04883 0.00000 0.00000 -0.00001 -0.00001 2.04881 R10 2.05281 -0.00001 0.00000 -0.00004 -0.00004 2.05277 R11 2.61889 0.00010 0.00000 0.00009 0.00009 2.61898 R12 2.04883 0.00000 0.00000 -0.00001 -0.00001 2.04882 R13 2.05280 -0.00001 0.00000 -0.00003 -0.00003 2.05277 R14 2.05810 0.00000 0.00000 -0.00001 -0.00001 2.05809 R15 2.65918 0.00004 0.00000 0.00001 0.00001 2.65919 R16 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 A1 1.82339 0.00000 0.00000 0.00006 0.00006 1.82345 A2 1.78529 -0.00002 0.00000 -0.00023 -0.00023 1.78506 A3 1.47732 0.00002 0.00000 0.00025 0.00025 1.47757 A4 2.09483 0.00001 0.00000 -0.00002 -0.00002 2.09482 A5 1.99802 0.00000 0.00000 0.00020 0.00020 1.99822 A6 2.10607 -0.00001 0.00000 -0.00020 -0.00020 2.10587 A7 1.82346 0.00000 0.00000 0.00002 0.00002 1.82348 A8 1.78500 -0.00001 0.00000 -0.00004 -0.00004 1.78495 A9 1.47731 0.00001 0.00000 0.00027 0.00027 1.47758 A10 2.09491 0.00000 0.00000 -0.00006 -0.00006 2.09485 A11 1.99810 0.00000 0.00000 0.00010 0.00010 1.99820 A12 2.10602 0.00000 0.00000 -0.00014 -0.00014 2.10589 A13 1.59363 0.00000 0.00000 -0.00010 -0.00010 1.59353 A14 1.58469 -0.00001 0.00000 -0.00014 -0.00014 1.58455 A15 1.90455 0.00000 0.00000 -0.00001 -0.00001 1.90453 A16 2.00999 -0.00001 0.00000 -0.00002 -0.00002 2.00997 A17 2.09523 0.00001 0.00000 0.00009 0.00009 2.09532 A18 2.09402 0.00001 0.00000 0.00003 0.00003 2.09405 A19 1.90441 0.00000 0.00000 0.00007 0.00007 1.90448 A20 1.59366 -0.00001 0.00000 -0.00002 -0.00002 1.59364 A21 1.58432 0.00000 0.00000 0.00000 0.00000 1.58432 A22 2.09532 0.00001 0.00000 0.00001 0.00001 2.09533 A23 2.09410 0.00000 0.00000 0.00002 0.00002 2.09412 A24 2.01002 -0.00001 0.00000 -0.00006 -0.00006 2.00997 A25 2.07123 -0.00002 0.00000 -0.00014 -0.00014 2.07109 A26 2.12993 0.00001 0.00000 -0.00002 -0.00002 2.12992 A27 2.05775 0.00001 0.00000 0.00016 0.00016 2.05792 A28 2.12992 0.00000 0.00000 0.00001 0.00001 2.12993 A29 2.07119 -0.00001 0.00000 -0.00008 -0.00008 2.07111 A30 2.05776 0.00001 0.00000 0.00014 0.00014 2.05790 D1 -0.91988 0.00001 0.00000 0.00021 0.00021 -0.91967 D2 1.09063 0.00000 0.00000 0.00018 0.00018 1.09081 D3 -3.05876 0.00000 0.00000 0.00015 0.00015 -3.05860 D4 1.27596 0.00000 0.00000 0.00010 0.00010 1.27606 D5 -2.99672 0.00000 0.00000 0.00007 0.00007 -2.99665 D6 -0.86292 0.00000 0.00000 0.00005 0.00005 -0.86287 D7 -2.90831 0.00000 0.00000 -0.00006 -0.00006 -2.90837 D8 -0.89781 -0.00001 0.00000 -0.00008 -0.00008 -0.89789 D9 1.23599 -0.00001 0.00000 -0.00011 -0.00011 1.23588 D10 1.01027 0.00001 0.00000 0.00006 0.00006 1.01033 D11 -1.89112 0.00000 0.00000 -0.00030 -0.00030 -1.89142 D12 3.01597 0.00000 0.00000 -0.00004 -0.00004 3.01593 D13 0.11459 -0.00001 0.00000 -0.00040 -0.00040 0.11418 D14 -0.57865 0.00000 0.00000 -0.00005 -0.00005 -0.57870 D15 2.80315 -0.00001 0.00000 -0.00041 -0.00041 2.80274 D16 3.05924 0.00000 0.00000 0.00012 0.00012 3.05936 D17 0.92027 0.00000 0.00000 0.00011 0.00011 0.92038 D18 -1.09026 0.00000 0.00000 0.00016 0.00016 -1.09009 D19 0.86343 0.00000 0.00000 0.00020 0.00020 0.86363 D20 -1.27553 0.00000 0.00000 0.00019 0.00019 -1.27535 D21 2.99712 0.00001 0.00000 0.00024 0.00024 2.99737 D22 -1.23543 0.00001 0.00000 0.00029 0.00029 -1.23514 D23 2.90879 0.00000 0.00000 0.00028 0.00028 2.90907 D24 0.89826 0.00001 0.00000 0.00033 0.00033 0.89860 D25 1.89138 0.00000 0.00000 -0.00005 -0.00005 1.89134 D26 -1.01028 -0.00001 0.00000 -0.00011 -0.00011 -1.01039 D27 -0.11422 0.00000 0.00000 -0.00001 -0.00001 -0.11423 D28 -3.01588 0.00000 0.00000 -0.00007 -0.00007 -3.01595 D29 -2.80308 0.00000 0.00000 0.00021 0.00021 -2.80286 D30 0.57845 0.00000 0.00000 0.00015 0.00015 0.57860 D31 -0.00031 0.00001 0.00000 -0.00011 -0.00011 -0.00042 D32 1.80100 0.00000 0.00000 -0.00009 -0.00009 1.80091 D33 -1.78931 0.00001 0.00000 -0.00017 -0.00017 -1.78947 D34 -1.80162 0.00001 0.00000 -0.00002 -0.00002 -1.80164 D35 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D36 2.69257 0.00001 0.00000 -0.00008 -0.00008 2.69249 D37 1.78921 0.00000 0.00000 -0.00027 -0.00027 1.78894 D38 -2.69266 -0.00001 0.00000 -0.00025 -0.00025 -2.69292 D39 0.00022 0.00000 0.00000 -0.00033 -0.00033 -0.00012 D40 0.00007 0.00000 0.00000 -0.00014 -0.00014 -0.00006 D41 2.90322 0.00000 0.00000 0.00019 0.00019 2.90342 D42 -2.90336 0.00000 0.00000 -0.00016 -0.00016 -2.90352 D43 -0.00021 0.00000 0.00000 0.00017 0.00017 -0.00004 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000521 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-4.198473D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2722 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0873 -DE/DX = 0.0 ! ! R3 R(1,13) 1.3829 -DE/DX = 0.0001 ! ! R4 R(1,15) 1.084 -DE/DX = 0.0 ! ! R5 R(2,6) 2.2726 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0873 -DE/DX = 0.0 ! ! R7 R(2,11) 1.383 -DE/DX = 0.0 ! ! R8 R(2,16) 1.084 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0842 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0863 -DE/DX = 0.0 ! ! R11 R(3,6) 1.3859 -DE/DX = 0.0001 ! ! R12 R(6,7) 1.0842 -DE/DX = 0.0 ! ! R13 R(6,8) 1.0863 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0891 -DE/DX = 0.0 ! ! R15 R(11,13) 1.4072 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0891 -DE/DX = 0.0 ! ! A1 A(3,1,10) 104.4727 -DE/DX = 0.0 ! ! A2 A(3,1,13) 102.2897 -DE/DX = 0.0 ! ! A3 A(3,1,15) 84.6442 -DE/DX = 0.0 ! ! A4 A(10,1,13) 120.0252 -DE/DX = 0.0 ! ! A5 A(10,1,15) 114.4782 -DE/DX = 0.0 ! ! A6 A(13,1,15) 120.6691 -DE/DX = 0.0 ! ! A7 A(6,2,9) 104.4763 -DE/DX = 0.0 ! ! A8 A(6,2,11) 102.2728 -DE/DX = 0.0 ! ! A9 A(6,2,16) 84.6436 -DE/DX = 0.0 ! ! A10 A(9,2,11) 120.0295 -DE/DX = 0.0 ! ! A11 A(9,2,16) 114.4829 -DE/DX = 0.0 ! ! A12 A(11,2,16) 120.6663 -DE/DX = 0.0 ! ! A13 A(1,3,4) 91.308 -DE/DX = 0.0 ! ! A14 A(1,3,5) 90.7962 -DE/DX = 0.0 ! ! A15 A(1,3,6) 109.1224 -DE/DX = 0.0 ! ! A16 A(4,3,5) 115.1637 -DE/DX = 0.0 ! ! A17 A(4,3,6) 120.0478 -DE/DX = 0.0 ! ! A18 A(5,3,6) 119.9785 -DE/DX = 0.0 ! ! A19 A(2,6,3) 109.1148 -DE/DX = 0.0 ! ! A20 A(2,6,7) 91.3102 -DE/DX = 0.0 ! ! A21 A(2,6,8) 90.7746 -DE/DX = 0.0 ! ! A22 A(3,6,7) 120.053 -DE/DX = 0.0 ! ! A23 A(3,6,8) 119.9828 -DE/DX = 0.0 ! ! A24 A(7,6,8) 115.1658 -DE/DX = 0.0 ! ! A25 A(2,11,12) 118.6729 -DE/DX = 0.0 ! ! A26 A(2,11,13) 122.0361 -DE/DX = 0.0 ! ! A27 A(12,11,13) 117.9006 -DE/DX = 0.0 ! ! A28 A(1,13,11) 122.0355 -DE/DX = 0.0 ! ! A29 A(1,13,14) 118.6702 -DE/DX = 0.0 ! ! A30 A(11,13,14) 117.9008 -DE/DX = 0.0 ! ! D1 D(10,1,3,4) -52.705 -DE/DX = 0.0 ! ! D2 D(10,1,3,5) 62.4884 -DE/DX = 0.0 ! ! D3 D(10,1,3,6) -175.254 -DE/DX = 0.0 ! ! D4 D(13,1,3,4) 73.107 -DE/DX = 0.0 ! ! D5 D(13,1,3,5) -171.6996 -DE/DX = 0.0 ! ! D6 D(13,1,3,6) -49.4419 -DE/DX = 0.0 ! ! D7 D(15,1,3,4) -166.6341 -DE/DX = 0.0 ! ! D8 D(15,1,3,5) -51.4406 -DE/DX = 0.0 ! ! D9 D(15,1,3,6) 70.817 -DE/DX = 0.0 ! ! D10 D(3,1,13,11) 57.8843 -DE/DX = 0.0 ! ! D11 D(3,1,13,14) -108.353 -DE/DX = 0.0 ! ! D12 D(10,1,13,11) 172.8026 -DE/DX = 0.0 ! ! D13 D(10,1,13,14) 6.5653 -DE/DX = 0.0 ! ! D14 D(15,1,13,11) -33.1543 -DE/DX = 0.0 ! ! D15 D(15,1,13,14) 160.6084 -DE/DX = 0.0 ! ! D16 D(9,2,6,3) 175.2815 -DE/DX = 0.0 ! ! D17 D(9,2,6,7) 52.7279 -DE/DX = 0.0 ! ! D18 D(9,2,6,8) -62.4671 -DE/DX = 0.0 ! ! D19 D(11,2,6,3) 49.4709 -DE/DX = 0.0 ! ! D20 D(11,2,6,7) -73.0827 -DE/DX = 0.0 ! ! D21 D(11,2,6,8) 171.7224 -DE/DX = 0.0 ! ! D22 D(16,2,6,3) -70.7847 -DE/DX = 0.0 ! ! D23 D(16,2,6,7) 166.6616 -DE/DX = 0.0 ! ! D24 D(16,2,6,8) 51.4667 -DE/DX = 0.0 ! ! D25 D(6,2,11,12) 108.3684 -DE/DX = 0.0 ! ! D26 D(6,2,11,13) -57.8846 -DE/DX = 0.0 ! ! D27 D(9,2,11,12) -6.5443 -DE/DX = 0.0 ! ! D28 D(9,2,11,13) -172.7972 -DE/DX = 0.0 ! ! D29 D(16,2,11,12) -160.6045 -DE/DX = 0.0 ! ! D30 D(16,2,11,13) 33.1426 -DE/DX = 0.0 ! ! D31 D(1,3,6,2) -0.0177 -DE/DX = 0.0 ! ! D32 D(1,3,6,7) 103.1898 -DE/DX = 0.0 ! ! D33 D(1,3,6,8) -102.5196 -DE/DX = 0.0 ! ! D34 D(4,3,6,2) -103.2251 -DE/DX = 0.0 ! ! D35 D(4,3,6,7) -0.0176 -DE/DX = 0.0 ! ! D36 D(4,3,6,8) 154.273 -DE/DX = 0.0 ! ! D37 D(5,3,6,2) 102.5143 -DE/DX = 0.0 ! ! D38 D(5,3,6,7) -154.2782 -DE/DX = 0.0 ! ! D39 D(5,3,6,8) 0.0124 -DE/DX = 0.0 ! ! D40 D(2,11,13,1) 0.0041 -DE/DX = 0.0 ! ! D41 D(2,11,13,14) 166.3424 -DE/DX = 0.0 ! ! D42 D(12,11,13,1) -166.3501 -DE/DX = 0.0 ! ! D43 D(12,11,13,14) -0.0118 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091299 -1.529451 0.327980 2 6 0 0.119708 1.175733 0.328779 3 6 0 1.726273 -0.510349 -1.600990 4 1 0 2.770979 -0.712291 -1.392938 5 1 0 1.216957 -1.269659 -2.187582 6 6 0 1.258201 0.794068 -1.600687 7 1 0 1.936057 1.614121 -1.392128 8 1 0 0.382117 1.056590 -2.186853 9 1 0 -0.136103 2.231776 0.289083 10 1 0 1.565760 -2.506951 0.287817 11 6 0 1.002563 0.713023 1.287500 12 1 0 1.511624 1.437155 1.922026 13 6 0 1.478175 -0.611344 1.287119 14 1 0 2.331857 -0.846448 1.921217 15 1 0 0.096213 -1.495217 -0.100679 16 1 0 -0.626219 0.516376 -0.100123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874372 0.000000 3 C 2.272155 3.024555 0.000000 4 H 2.539810 3.682144 1.084194 0.000000 5 H 2.532061 3.676407 1.086299 1.832240 0.000000 6 C 3.024293 2.272592 1.385855 2.144941 2.145953 7 H 3.681634 2.540241 2.144995 2.471698 3.076692 8 H 3.676266 2.532085 2.145993 3.076671 2.471516 9 H 3.956622 1.087310 3.815766 4.466302 4.497186 10 H 1.087305 3.956628 2.753140 2.738301 2.789293 11 C 2.440747 1.382996 3.219281 3.513341 4.006642 12 H 3.393878 2.131714 4.031189 4.146695 4.929761 13 C 1.382947 2.440797 2.900504 2.977287 3.546147 14 H 2.131639 3.393918 3.589658 3.345811 4.278357 15 H 1.084028 2.705357 2.424458 3.072016 2.379519 16 H 2.705282 1.084028 2.973380 3.836919 3.308278 6 7 8 9 10 6 C 0.000000 7 H 1.084192 0.000000 8 H 1.086293 1.832255 0.000000 9 H 2.753601 2.738944 2.789242 0.000000 10 H 3.815464 4.465710 4.497091 5.035065 0.000000 11 C 2.900610 2.977212 3.546000 2.144762 3.418303 12 H 3.589887 3.345904 4.278259 2.452127 4.269607 13 C 3.219160 3.512934 4.006473 3.418377 2.144669 14 H 4.030861 4.146000 4.929430 4.269679 2.451973 15 H 2.973393 3.836775 3.308411 3.754512 1.825953 16 H 2.424839 3.072389 2.379709 1.826005 3.754434 11 12 13 14 15 11 C 0.000000 12 H 1.089098 0.000000 13 C 1.407180 2.144894 0.000000 14 H 2.144895 2.426443 1.089095 0.000000 15 H 2.761310 3.833213 2.148728 3.083354 0.000000 16 H 2.148743 3.083390 2.761280 3.833187 2.137385 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446295 -1.437296 0.489416 2 6 0 0.447680 1.437076 0.489504 3 6 0 -1.577147 -0.692350 -0.227123 4 1 0 -1.474612 -1.235499 -1.159835 5 1 0 -2.076341 -1.234755 0.570779 6 6 0 -1.576606 0.693504 -0.227464 7 1 0 -1.473366 1.236198 -1.160361 8 1 0 -2.075178 1.236760 0.570239 9 1 0 0.395248 2.517446 0.378632 10 1 0 0.392964 -2.517618 0.378549 11 6 0 1.323322 0.703048 -0.289683 12 1 0 1.871512 1.212422 -1.080985 13 6 0 1.322659 -0.704131 -0.289685 14 1 0 1.870204 -1.214021 -1.081099 15 1 0 0.125685 -1.068713 1.457131 16 1 0 0.126671 1.068672 1.457155 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3408992 3.4573624 2.2550832 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18529 -10.18527 -10.18097 -10.18038 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80028 -0.73937 -0.71080 -0.61715 Alpha occ. eigenvalues -- -0.57581 -0.51483 -0.48498 -0.45845 -0.42158 Alpha occ. eigenvalues -- -0.40127 -0.39988 -0.36126 -0.35001 -0.33746 Alpha occ. eigenvalues -- -0.33509 -0.22108 -0.21898 Alpha virt. eigenvalues -- -0.00860 0.01958 0.09611 0.10978 0.12511 Alpha virt. eigenvalues -- 0.14389 0.14673 0.15217 0.17257 0.20357 Alpha virt. eigenvalues -- 0.20554 0.23970 0.25001 0.29352 0.32429 Alpha virt. eigenvalues -- 0.36492 0.43184 0.46595 0.50500 0.52399 Alpha virt. eigenvalues -- 0.55562 0.57717 0.58425 0.61579 0.62707 Alpha virt. eigenvalues -- 0.64312 0.65792 0.67236 0.67547 0.73025 Alpha virt. eigenvalues -- 0.74532 0.82097 0.85463 0.86433 0.86463 Alpha virt. eigenvalues -- 0.86722 0.88482 0.89380 0.93856 0.95403 Alpha virt. eigenvalues -- 0.96125 0.98969 1.00748 1.05956 1.07020 Alpha virt. eigenvalues -- 1.11167 1.16094 1.23215 1.28860 1.38656 Alpha virt. eigenvalues -- 1.39798 1.49551 1.52968 1.60931 1.61219 Alpha virt. eigenvalues -- 1.73963 1.76502 1.82975 1.92168 1.93230 Alpha virt. eigenvalues -- 1.96102 1.97568 1.99293 2.03555 2.05341 Alpha virt. eigenvalues -- 2.09046 2.13044 2.19539 2.19768 2.25206 Alpha virt. eigenvalues -- 2.27796 2.27841 2.43204 2.52867 2.57668 Alpha virt. eigenvalues -- 2.60465 2.60929 2.67136 2.70080 2.87027 Alpha virt. eigenvalues -- 3.05015 4.12013 4.22899 4.27925 4.28732 Alpha virt. eigenvalues -- 4.43245 4.53695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097576 -0.030618 0.090545 -0.007002 -0.008627 -0.014193 2 C -0.030618 5.097577 -0.014180 0.000601 0.000867 0.090527 3 C 0.090545 -0.014180 5.022945 0.382185 0.376832 0.570387 4 H -0.007002 0.000601 0.382185 0.553324 -0.042359 -0.034311 5 H -0.008627 0.000867 0.376832 -0.042359 0.570651 -0.038190 6 C -0.014193 0.090527 0.570387 -0.034311 -0.038190 5.022911 7 H 0.000600 -0.006989 -0.034310 -0.007942 0.004830 0.382182 8 H 0.000868 -0.008621 -0.038191 0.004829 -0.008126 0.376836 9 H 0.000390 0.362275 0.000937 -0.000023 -0.000025 -0.004589 10 H 0.362271 0.000390 -0.004594 -0.000781 0.000387 0.000938 11 C -0.043056 0.564621 -0.022190 0.000448 0.000523 -0.013570 12 H 0.006656 -0.059611 -0.000100 -0.000006 0.000006 0.000601 13 C 0.564628 -0.043055 -0.013596 -0.002516 0.000310 -0.022207 14 H -0.059615 0.006656 0.000600 0.000399 -0.000044 -0.000101 15 H 0.370669 0.005835 -0.013434 0.000917 -0.002768 -0.006335 16 H 0.005836 0.370662 -0.006332 -0.000001 0.000433 -0.013416 7 8 9 10 11 12 1 C 0.000600 0.000868 0.000390 0.362271 -0.043056 0.006656 2 C -0.006989 -0.008621 0.362275 0.000390 0.564621 -0.059611 3 C -0.034310 -0.038191 0.000937 -0.004594 -0.022190 -0.000100 4 H -0.007942 0.004829 -0.000023 -0.000781 0.000448 -0.000006 5 H 0.004830 -0.008126 -0.000025 0.000387 0.000523 0.000006 6 C 0.382182 0.376836 -0.004589 0.000938 -0.013570 0.000601 7 H 0.553316 -0.042359 -0.000779 -0.000024 -0.002511 0.000399 8 H -0.042359 0.570637 0.000387 -0.000025 0.000308 -0.000044 9 H -0.000779 0.000387 0.573353 -0.000007 -0.026897 -0.007312 10 H -0.000024 -0.000025 -0.000007 0.573374 0.005470 -0.000159 11 C -0.002511 0.000308 -0.026897 0.005470 4.789008 0.369497 12 H 0.000399 -0.000044 -0.007312 -0.000159 0.369497 0.617461 13 C 0.000449 0.000523 0.005469 -0.026900 0.546338 -0.045303 14 H -0.000006 0.000006 -0.000159 -0.007316 -0.045303 -0.008009 15 H -0.000001 0.000433 -0.000092 -0.043184 -0.013390 -0.000012 16 H 0.000916 -0.002765 -0.043181 -0.000092 -0.029608 0.005451 13 14 15 16 1 C 0.564628 -0.059615 0.370669 0.005836 2 C -0.043055 0.006656 0.005835 0.370662 3 C -0.013596 0.000600 -0.013434 -0.006332 4 H -0.002516 0.000399 0.000917 -0.000001 5 H 0.000310 -0.000044 -0.002768 0.000433 6 C -0.022207 -0.000101 -0.006335 -0.013416 7 H 0.000449 -0.000006 -0.000001 0.000916 8 H 0.000523 0.000006 0.000433 -0.002765 9 H 0.005469 -0.000159 -0.000092 -0.043181 10 H -0.026900 -0.007316 -0.043184 -0.000092 11 C 0.546338 -0.045303 -0.013390 -0.029608 12 H -0.045303 -0.008009 -0.000012 0.005451 13 C 4.789028 0.369504 -0.029606 -0.013389 14 H 0.369504 0.617467 0.005452 -0.000012 15 H -0.029606 0.005452 0.564551 0.005132 16 H -0.013389 -0.000012 0.005132 0.564544 Mulliken charges: 1 1 C -0.336927 2 C -0.336936 3 C -0.297503 4 H 0.152239 5 H 0.145301 6 C -0.297469 7 H 0.152230 8 H 0.145304 9 H 0.140253 10 H 0.140250 11 C -0.079689 12 H 0.120487 13 C -0.079676 14 H 0.120482 15 H 0.155832 16 H 0.155822 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040845 2 C -0.040861 3 C 0.000037 6 C 0.000065 11 C 0.040797 13 C 0.040807 Electronic spatial extent (au): = 615.2225 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3946 Y= 0.0002 Z= 0.0062 Tot= 0.3947 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6363 YY= -35.6296 ZZ= -36.6990 XY= 0.0025 XZ= -2.5902 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9814 YY= 2.0254 ZZ= 0.9560 XY= 0.0025 XZ= -2.5902 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6399 YYY= 0.0023 ZZZ= 0.1696 XYY= -1.1175 XXY= -0.0005 XXZ= -1.8817 XZZ= -1.1893 YZZ= 0.0001 YYZ= -1.1640 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2833 YYYY= -313.5929 ZZZZ= -102.5692 XXXY= 0.0145 XXXZ= -16.8152 YYYX= 0.0098 YYYZ= 0.0078 ZZZX= -2.7292 ZZZY= 0.0003 XXYY= -122.3054 XXZZ= -82.8259 YYZZ= -71.9570 XXYZ= 0.0025 YYXZ= -4.1432 ZZXY= 0.0001 N-N= 2.239782031403D+02 E-N=-9.900812262896D+02 KE= 2.321601060384D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RB3LYP|6-31G(d)|C6H10|ML4111|17-Mar -2014|0||# opt=(calcfc,ts,noeigen) b3lyp/6-31g(d) geom=connectivity||t s_opt_631g||0,1|C,1.0912988318,-1.529451352,0.3279797104|C,0.119708348 ,1.1757332162,0.3287791119|C,1.726273146,-0.5103485346,-1.6009904548|H ,2.7709788109,-0.7122914343,-1.3929383015|H,1.2169565338,-1.2696585246 ,-2.1875819798|C,1.2582011715,0.7940675498,-1.6006867184|H,1.936056915 8,1.6141208639,-1.3921275146|H,0.3821172302,1.0565904073,-2.1868526762 |H,-0.1361025493,2.2317763493,0.289083323|H,1.5657595628,-2.5069514456 ,0.287816567|C,1.0025626305,0.7130230391,1.2874995082|H,1.5116235359,1 .4371546939,1.922025915|C,1.4781751092,-0.6113438,1.2871185045|H,2.331 8572339,-0.8464484939,1.9212173544|H,0.0962128136,-1.4952166195,-0.100 6786168|H,-0.6262190745,0.5163762449,-0.1001232222||Version=EM64W-G09R evD.01|State=1-A|HF=-234.5438965|RMSD=8.943e-009|RMSF=2.584e-005|Dipol e=0.0143381,0.005182,-0.1545346|Quadrupole=0.3829931,1.3605301,-1.7435 231,-0.4039004,2.0765027,0.746757|PG=C01 [X(C6H10)]||@ CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 8 minutes 18.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 13:25:19 2014.