Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 600. 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 24-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_g uess_lh2313.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=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=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- chair_ts_guess_lh2313 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.06931 -1.41512 -0.60588 H 0.01296 -2.40611 -0.19599 C 1.1047 -0.7204 -0.86424 H 2.06555 -1.15217 -0.66386 H 1.08376 0.27255 -1.27288 C -1.34303 -0.91425 -0.84132 H -2.21977 -1.4919 -0.62355 H -1.48628 0.06899 -1.24881 C -0.16097 1.13014 0.63486 H -0.28251 2.0804 0.14591 C 1.12959 0.71539 0.9351 H 1.98186 1.31823 0.69008 H 1.31155 -0.22424 1.42228 C -1.30533 0.3983 0.92384 H -2.28109 0.76341 0.67016 H -1.24504 -0.55716 1.41046 Add virtual bond connecting atoms C11 and C3 Dist= 4.35D+00. Add virtual bond connecting atoms C11 and H5 Dist= 4.26D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and H8 Dist= 4.17D+00. Add virtual bond connecting atoms H15 and H8 Dist= 4.14D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3884 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3888 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0723 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0739 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.3021 calculate D2E/DX2 analytically ! ! R7 R(5,11) 2.2524 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0723 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(6,14) 2.2 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.2049 calculate D2E/DX2 analytically ! ! R12 R(8,15) 2.1901 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3884 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3888 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0723 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0739 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0723 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8567 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8437 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.2996 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.4289 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1273 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 100.1233 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 117.4438 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 95.4735 calculate D2E/DX2 analytically ! ! A9 A(1,6,7) 121.4119 calculate D2E/DX2 analytically ! ! A10 A(1,6,8) 121.1226 calculate D2E/DX2 analytically ! ! A11 A(1,6,14) 93.6367 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 117.4654 calculate D2E/DX2 analytically ! ! A13 A(7,6,14) 99.9314 calculate D2E/DX2 analytically ! ! A14 A(6,8,15) 90.3575 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 117.8567 calculate D2E/DX2 analytically ! ! A16 A(10,9,14) 117.8437 calculate D2E/DX2 analytically ! ! A17 A(11,9,14) 124.2996 calculate D2E/DX2 analytically ! ! A18 A(3,11,9) 90.415 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 100.4064 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 79.089 calculate D2E/DX2 analytically ! ! A21 A(5,11,9) 80.0865 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 84.4173 calculate D2E/DX2 analytically ! ! A23 A(5,11,13) 106.0286 calculate D2E/DX2 analytically ! ! A24 A(9,11,12) 121.4289 calculate D2E/DX2 analytically ! ! A25 A(9,11,13) 121.1273 calculate D2E/DX2 analytically ! ! A26 A(12,11,13) 117.4438 calculate D2E/DX2 analytically ! ! A27 A(6,14,9) 99.2982 calculate D2E/DX2 analytically ! ! A28 A(6,14,15) 89.8702 calculate D2E/DX2 analytically ! ! A29 A(6,14,16) 80.4284 calculate D2E/DX2 analytically ! ! A30 A(8,14,9) 86.6346 calculate D2E/DX2 analytically ! ! A31 A(8,14,16) 108.5553 calculate D2E/DX2 analytically ! ! A32 A(9,14,15) 121.4119 calculate D2E/DX2 analytically ! ! A33 A(9,14,16) 121.1226 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 117.4654 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.002 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.9648 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -102.8675 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 179.9652 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0025 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 77.0998 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.004 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 179.9651 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 103.9678 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -179.9632 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -0.0022 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -75.9994 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -52.6266 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) -174.7338 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) 69.0468 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) -175.9402 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) 61.9526 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) -54.2669 calculate D2E/DX2 analytically ! ! D19 D(1,6,8,15) -110.1886 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,15) 69.774 calculate D2E/DX2 analytically ! ! D21 D(1,6,14,9) 56.7036 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,15) 178.5577 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,16) -63.5308 calculate D2E/DX2 analytically ! ! D24 D(7,6,14,9) 179.4767 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,15) -58.6693 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,16) 59.2423 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -119.3691 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,3) -102.4831 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,5) -77.1438 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,12) -0.002 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,13) -179.9648 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,3) 77.4841 calculate D2E/DX2 analytically ! ! D33 D(14,9,11,5) 102.8235 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,12) 179.9652 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,13) 0.0025 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,6) 95.5874 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,8) 70.2793 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 0.004 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 179.9651 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) -84.3798 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,8) -109.688 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,15) -179.9632 calculate D2E/DX2 analytically ! ! D43 D(11,9,14,16) -0.0022 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 -0.069313 -1.415122 -0.605878 2 1 0 0.012958 -2.406110 -0.195994 3 6 0 1.104705 -0.720399 -0.864244 4 1 0 2.065550 -1.152172 -0.663861 5 1 0 1.083756 0.272547 -1.272880 6 6 0 -1.343029 -0.914254 -0.841322 7 1 0 -2.219766 -1.491903 -0.623553 8 1 0 -1.486284 0.068992 -1.248812 9 6 0 -0.160968 1.130144 0.634863 10 1 0 -0.282508 2.080399 0.145912 11 6 0 1.129593 0.715392 0.935099 12 1 0 1.981861 1.318228 0.690083 13 1 0 1.311546 -0.224240 1.422283 14 6 0 -1.305326 0.398299 0.923836 15 1 0 -2.281090 0.763406 0.670161 16 1 0 -1.245042 -0.557164 1.410456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075560 0.000000 3 C 1.388420 2.116622 0.000000 4 H 2.151777 2.450386 1.072289 0.000000 5 H 2.150043 3.079203 1.073948 1.834298 0.000000 6 C 1.388760 2.116785 2.455505 3.421477 2.735694 7 H 2.151896 2.450232 3.421294 4.298950 3.801074 8 H 2.150295 3.079331 2.735736 3.801175 2.578200 9 C 2.833058 3.636710 2.696991 3.442823 2.433988 10 H 3.581802 4.509208 3.284699 4.076595 2.673570 11 C 2.889823 3.502859 2.302120 2.630681 2.252418 12 H 3.654864 4.304928 2.709491 2.818341 2.398597 13 H 2.727344 3.010931 2.348865 2.404491 2.750017 14 C 2.675117 3.294935 3.202650 4.035783 3.247936 15 H 3.356519 4.007332 4.002460 4.933795 3.916445 16 H 2.486772 2.753515 3.274479 3.951815 3.648563 6 7 8 9 10 6 C 0.000000 7 H 1.072273 0.000000 8 H 1.073938 1.834486 0.000000 9 C 2.784951 3.563340 2.535890 0.000000 10 H 3.326753 4.135987 2.727653 1.075560 0.000000 11 C 3.453299 4.303459 3.468445 1.388420 2.116622 12 H 4.287665 5.222657 4.165085 2.151777 2.450386 13 H 3.556233 4.273474 3.879251 2.150043 3.079203 14 C 2.200000 2.608348 2.204901 1.388760 2.116785 15 H 2.445217 2.600746 2.190065 2.151896 2.450232 16 H 2.282021 2.441520 2.742623 2.150295 3.079331 11 12 13 14 15 11 C 0.000000 12 H 1.072289 0.000000 13 H 1.073948 1.834298 0.000000 14 C 2.455505 3.421477 2.735694 0.000000 15 H 3.421294 4.298950 3.801074 1.072273 0.000000 16 H 2.735736 3.801175 2.578200 1.073938 1.834486 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258918 0.622437 0.275831 2 1 0 1.731209 0.879700 1.207274 3 6 0 0.384944 1.544196 -0.284739 4 1 0 0.183001 2.483959 0.190516 5 1 0 -0.115704 1.341256 -1.212926 6 6 0 1.562909 -0.610311 -0.286822 7 1 0 2.245455 -1.287943 0.187219 8 1 0 1.121130 -0.920902 -1.215105 9 6 0 -1.222013 -0.621766 -0.292641 10 1 0 -1.605744 -0.878008 -1.264196 11 6 0 -1.630587 0.579998 0.269978 12 1 0 -2.306625 1.235982 -0.242333 13 1 0 -1.279563 0.887972 1.237086 14 6 0 -0.349821 -1.514515 0.316403 15 1 0 -0.064449 -2.431043 -0.161414 16 1 0 0.065192 -1.311204 1.285823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5706254 3.6983440 2.3333867 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3428674189 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724473. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.574385592 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700748. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-03 1.49D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.37D-05 1.16D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-07 6.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 6.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.36D-12 3.54D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17571 -11.17514 -11.16983 -11.16401 -11.16065 Alpha occ. eigenvalues -- -11.15904 -1.09314 -1.03395 -0.94905 -0.87574 Alpha occ. eigenvalues -- -0.76664 -0.74880 -0.65760 -0.64257 -0.61233 Alpha occ. eigenvalues -- -0.58439 -0.53963 -0.52359 -0.51024 -0.50004 Alpha occ. eigenvalues -- -0.46228 -0.31459 -0.26710 Alpha virt. eigenvalues -- 0.12046 0.18391 0.27238 0.28184 0.29036 Alpha virt. eigenvalues -- 0.29925 0.32551 0.35371 0.36903 0.37380 Alpha virt. eigenvalues -- 0.38755 0.39209 0.41486 0.53042 0.55290 Alpha virt. eigenvalues -- 0.58501 0.59346 0.86582 0.89983 0.92748 Alpha virt. eigenvalues -- 0.93203 0.98847 1.01763 1.02350 1.05753 Alpha virt. eigenvalues -- 1.06181 1.07299 1.11099 1.16508 1.18525 Alpha virt. eigenvalues -- 1.21379 1.28760 1.30845 1.32115 1.34409 Alpha virt. eigenvalues -- 1.36542 1.37344 1.40938 1.41856 1.42979 Alpha virt. eigenvalues -- 1.48525 1.55988 1.62918 1.64113 1.73057 Alpha virt. eigenvalues -- 1.73714 1.82346 2.02945 2.18155 2.26109 Alpha virt. eigenvalues -- 2.60303 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.289054 0.404403 0.461837 -0.046898 -0.051100 0.422272 2 H 0.404403 0.453182 -0.037144 -0.001352 0.001808 -0.039899 3 C 0.461837 -0.037144 5.336561 0.392558 0.405115 -0.091697 4 H -0.046898 -0.001352 0.392558 0.461067 -0.020990 0.002326 5 H -0.051100 0.001808 0.405115 -0.020990 0.454886 0.001579 6 C 0.422272 -0.039899 -0.091697 0.002326 0.001579 5.359805 7 H -0.046559 -0.001225 0.002280 -0.000044 0.000007 0.391313 8 H -0.049086 0.001796 0.001768 0.000004 0.001332 0.401084 9 C -0.040265 0.000121 -0.044507 0.000777 -0.010341 -0.035276 10 H 0.000216 0.000002 0.000260 -0.000006 0.000340 0.000158 11 C -0.022853 0.000143 0.035703 -0.002585 -0.016397 -0.009046 12 H 0.000542 -0.000003 -0.002317 -0.000070 -0.000513 0.000020 13 H -0.003257 0.000232 -0.009611 -0.000708 0.000774 0.000165 14 C -0.048724 0.000197 -0.018627 0.000126 0.000411 0.061059 15 H 0.001107 -0.000013 0.000170 0.000000 -0.000005 -0.008952 16 H -0.007948 0.000408 0.000664 0.000000 0.000050 -0.017538 7 8 9 10 11 12 1 C -0.046559 -0.049086 -0.040265 0.000216 -0.022853 0.000542 2 H -0.001225 0.001796 0.000121 0.000002 0.000143 -0.000003 3 C 0.002280 0.001768 -0.044507 0.000260 0.035703 -0.002317 4 H -0.000044 0.000004 0.000777 -0.000006 -0.002585 -0.000070 5 H 0.000007 0.001332 -0.010341 0.000340 -0.016397 -0.000513 6 C 0.391313 0.401084 -0.035276 0.000158 -0.009046 0.000020 7 H 0.455858 -0.020422 0.000874 -0.000006 0.000023 0.000000 8 H -0.020422 0.449032 -0.007285 0.000581 0.000295 0.000000 9 C 0.000874 -0.007285 5.304065 0.403814 0.457751 -0.047374 10 H -0.000006 0.000581 0.403814 0.453222 -0.038338 -0.001232 11 C 0.000023 0.000295 0.457751 -0.038338 5.318145 0.391157 12 H 0.000000 0.000000 -0.047374 -0.001232 0.391157 0.458567 13 H 0.000001 0.000022 -0.049451 0.001797 0.398154 -0.020491 14 C -0.003873 -0.020867 0.429182 -0.039135 -0.091901 0.002301 15 H -0.000243 -0.001743 -0.047227 -0.001200 0.002322 -0.000044 16 H -0.000583 0.001428 -0.049474 0.001812 0.001531 0.000008 13 14 15 16 1 C -0.003257 -0.048724 0.001107 -0.007948 2 H 0.000232 0.000197 -0.000013 0.000408 3 C -0.009611 -0.018627 0.000170 0.000664 4 H -0.000708 0.000126 0.000000 0.000000 5 H 0.000774 0.000411 -0.000005 0.000050 6 C 0.000165 0.061059 -0.008952 -0.017538 7 H 0.000001 -0.003873 -0.000243 -0.000583 8 H 0.000022 -0.020867 -0.001743 0.001428 9 C -0.049451 0.429182 -0.047227 -0.049474 10 H 0.001797 -0.039135 -0.001200 0.001812 11 C 0.398154 -0.091901 0.002322 0.001531 12 H -0.020491 0.002301 -0.000044 0.000008 13 H 0.442830 0.001478 0.000003 0.001355 14 C 0.001478 5.380100 0.392802 0.400903 15 H 0.000003 0.392802 0.458923 -0.019698 16 H 0.001355 0.400903 -0.019698 0.447536 Mulliken charges: 1 1 C -0.262741 2 H 0.217343 3 C -0.433014 4 H 0.215794 5 H 0.233044 6 C -0.437375 7 H 0.222600 8 H 0.242060 9 C -0.265385 10 H 0.217715 11 C -0.424103 12 H 0.219449 13 H 0.236708 14 C -0.445435 15 H 0.223796 16 H 0.239544 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045398 3 C 0.015824 6 C 0.027285 9 C -0.047671 11 C 0.032054 14 C 0.017905 APT charges: 1 1 C -0.537602 2 H 0.502943 3 C -0.843273 4 H 0.524244 5 H 0.308499 6 C -0.814998 7 H 0.546884 8 H 0.307974 9 C -0.520743 10 H 0.488092 11 C -0.839283 12 H 0.547640 13 H 0.332296 14 C -0.825117 15 H 0.500957 16 H 0.321488 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.034659 3 C -0.010530 6 C 0.039860 9 C -0.032651 11 C 0.040653 14 C -0.002672 Electronic spatial extent (au): = 590.7817 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0154 Y= -0.1047 Z= 0.0470 Tot= 0.1158 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2738 YY= -37.9550 ZZ= -37.8431 XY= -4.6253 XZ= 3.6566 YZ= 2.2618 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9165 YY= 1.4023 ZZ= 1.5142 XY= -4.6253 XZ= 3.6566 YZ= 2.2618 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3459 YYY= 0.1420 ZZZ= 0.3574 XYY= 0.4171 XXY= 0.4919 XXZ= 0.5982 XZZ= -0.5618 YZZ= -0.2030 YYZ= 0.0454 XYZ= 0.1398 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -412.8840 YYYY= -320.2956 ZZZZ= -88.7555 XXXY= -22.9727 XXXZ= 20.0528 YYYX= -16.9750 YYYZ= 11.9560 ZZZX= 7.3423 ZZZY= 4.6716 XXYY= -122.7067 XXZZ= -81.2988 YYZZ= -70.5479 XXYZ= 2.6383 YYXZ= 6.3323 ZZXY= -2.1946 N-N= 2.283428674189D+02 E-N=-9.947686262638D+02 KE= 2.311062054889D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.011 -4.938 74.545 1.212 1.521 44.233 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 0.017808578 -0.008171039 -0.039068198 2 1 -0.000178045 0.000185255 0.001686920 3 6 -0.017911657 0.007618783 0.019997323 4 1 -0.000138781 -0.002114343 -0.005247829 5 1 0.002713013 -0.015297416 -0.020047262 6 6 0.013899573 0.027882081 0.030668110 7 1 0.000114502 -0.001323271 -0.003829306 8 1 -0.000262279 -0.015592303 -0.023966452 9 6 0.007727832 0.014529415 0.044009493 10 1 0.000210630 -0.000042513 -0.001576670 11 6 -0.026657739 -0.018059586 -0.022952514 12 1 -0.000368406 0.000843356 0.001794769 13 1 -0.000910815 0.011916480 0.014758727 14 6 0.007196115 -0.022454321 -0.026983507 15 1 -0.000370584 0.005262926 0.011322489 16 1 -0.002871935 0.014816495 0.019433908 ------------------------------------------------------------------- Cartesian Forces: Max 0.044009493 RMS 0.016005498 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023776135 RMS 0.006255356 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04945 0.00682 0.00833 0.01123 0.01383 Eigenvalues --- 0.01636 0.01858 0.02131 0.02443 0.02680 Eigenvalues --- 0.02738 0.03063 0.03394 0.03759 0.04164 Eigenvalues --- 0.05449 0.06000 0.06532 0.07070 0.07338 Eigenvalues --- 0.07598 0.07780 0.09623 0.11294 0.14425 Eigenvalues --- 0.14931 0.15126 0.16408 0.31707 0.35462 Eigenvalues --- 0.36522 0.37496 0.38879 0.39023 0.39852 Eigenvalues --- 0.40000 0.40291 0.40367 0.40433 0.43773 Eigenvalues --- 0.48664 0.53888 Eigenvectors required to have negative eigenvalues: R6 R10 D19 D2 A14 1 -0.47424 0.46409 0.19162 -0.17862 0.17655 D5 D42 D11 D8 D38 1 -0.17365 0.16466 -0.16202 -0.15707 0.14185 RFO step: Lambda0=1.124119951D-03 Lambda=-3.57699786D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.610 Iteration 1 RMS(Cart)= 0.03749940 RMS(Int)= 0.00182111 Iteration 2 RMS(Cart)= 0.00121766 RMS(Int)= 0.00121903 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00121903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03251 0.00046 0.00000 0.00019 0.00019 2.03271 R2 2.62373 -0.02378 0.00000 -0.01378 -0.01389 2.60985 R3 2.62438 -0.00411 0.00000 -0.01414 -0.01409 2.61028 R4 2.02633 -0.00025 0.00000 -0.00016 -0.00016 2.02617 R5 2.02947 -0.00980 0.00000 -0.01190 -0.01063 2.01883 R6 4.35038 0.00696 0.00000 -0.10075 -0.10061 4.24976 R7 4.25645 0.01440 0.00000 0.12835 0.12739 4.38385 R8 2.02630 -0.00016 0.00000 0.00080 0.00080 2.02710 R9 2.02945 -0.00817 0.00000 -0.01072 -0.01037 2.01908 R10 4.15740 0.00094 0.00000 -0.01182 -0.01094 4.14646 R11 4.16666 0.00739 0.00000 0.08757 0.08730 4.25396 R12 4.13862 0.01070 0.00000 0.12397 0.12357 4.26220 R13 2.03251 0.00066 0.00000 0.00019 0.00019 2.03271 R14 2.62373 -0.02161 0.00000 -0.01436 -0.01438 2.60935 R15 2.62438 -0.01211 0.00000 -0.01931 -0.01921 2.60517 R16 2.02633 -0.00023 0.00000 0.00000 0.00000 2.02633 R17 2.02947 -0.00389 0.00000 -0.00425 -0.00425 2.02522 R18 2.02630 -0.00372 0.00000 -0.00241 -0.00267 2.02363 R19 2.02945 -0.00454 0.00000 -0.00392 -0.00392 2.02553 A1 2.05699 0.00123 0.00000 0.00540 0.00513 2.06211 A2 2.05676 0.00087 0.00000 0.00200 0.00176 2.05852 A3 2.16944 -0.00210 0.00000 -0.00742 -0.00859 2.16085 A4 2.11933 -0.00197 0.00000 -0.00582 -0.00735 2.11199 A5 2.11407 0.00189 0.00000 0.00101 -0.00326 2.11081 A6 1.74748 -0.00373 0.00000 -0.00577 -0.00635 1.74114 A7 2.04978 0.00008 0.00000 0.00490 -0.00004 2.04974 A8 1.66633 0.00778 0.00000 0.03328 0.03343 1.69975 A9 2.11904 -0.00174 0.00000 -0.00352 -0.00407 2.11497 A10 2.11399 0.00533 0.00000 0.01693 0.01477 2.12875 A11 1.63427 0.00733 0.00000 0.03574 0.03542 1.66969 A12 2.05016 -0.00358 0.00000 -0.01336 -0.01434 2.03582 A13 1.74413 -0.00249 0.00000 -0.00661 -0.00639 1.73774 A14 1.57704 -0.00085 0.00000 -0.03706 -0.03668 1.54036 A15 2.05699 0.00165 0.00000 0.00532 0.00499 2.06198 A16 2.05676 0.00205 0.00000 0.01051 0.01013 2.06690 A17 2.16944 -0.00370 0.00000 -0.01586 -0.01707 2.15237 A18 1.57804 0.00705 0.00000 0.05117 0.05156 1.62960 A19 1.75242 -0.00318 0.00000 -0.01684 -0.01790 1.73452 A20 1.38036 0.00834 0.00000 0.09070 0.09167 1.47204 A21 1.39777 0.00761 0.00000 0.04340 0.04346 1.44123 A22 1.47336 -0.00154 0.00000 -0.00991 -0.00881 1.46455 A23 1.85055 0.00481 0.00000 0.09004 0.08845 1.93899 A24 2.11933 -0.00278 0.00000 -0.00527 -0.00671 2.11262 A25 2.11407 0.00343 0.00000 0.00752 0.00176 2.11583 A26 2.04978 -0.00065 0.00000 -0.00216 -0.00409 2.04569 A27 1.73308 -0.00351 0.00000 -0.01164 -0.01151 1.72157 A28 1.56853 0.00286 0.00000 0.02793 0.02795 1.59648 A29 1.40374 0.01165 0.00000 0.07630 0.07659 1.48033 A30 1.51206 -0.00090 0.00000 -0.00123 -0.00068 1.51138 A31 1.89465 0.00891 0.00000 0.06805 0.06776 1.96241 A32 2.11904 -0.00064 0.00000 -0.00216 -0.00276 2.11628 A33 2.11399 0.00078 0.00000 -0.00048 -0.00185 2.11213 A34 2.05016 -0.00013 0.00000 0.00271 -0.00017 2.04999 D1 -0.00004 0.00421 0.00000 0.06734 0.06731 0.06727 D2 -3.14098 -0.00597 0.00000 -0.09333 -0.09361 3.04860 D3 -1.79538 -0.00212 0.00000 0.03262 0.03335 -1.76203 D4 3.14099 -0.00176 0.00000 0.00361 0.00368 -3.13851 D5 0.00004 -0.01195 0.00000 -0.15706 -0.15723 -0.15719 D6 1.34564 -0.00810 0.00000 -0.03111 -0.03027 1.31537 D7 0.00007 -0.00624 0.00000 -0.05351 -0.05362 -0.05355 D8 3.14098 0.00426 0.00000 0.04110 0.04180 -3.10040 D9 1.81458 -0.00485 0.00000 -0.03909 -0.03926 1.77532 D10 -3.14095 -0.00027 0.00000 0.01021 0.00988 -3.13107 D11 -0.00004 0.01023 0.00000 0.10482 0.10530 0.10526 D12 -1.32644 0.00112 0.00000 0.02463 0.02424 -1.30220 D13 -0.91851 -0.00303 0.00000 -0.01513 -0.01717 -0.93568 D14 -3.04968 -0.00135 0.00000 -0.01897 -0.01932 -3.06900 D15 1.20509 -0.00199 0.00000 -0.02881 -0.02774 1.17736 D16 -3.07074 -0.00226 0.00000 -0.01693 -0.01740 -3.08813 D17 1.08128 -0.00058 0.00000 -0.02077 -0.01954 1.06173 D18 -0.94714 -0.00123 0.00000 -0.03061 -0.02796 -0.97509 D19 -1.92315 -0.00709 0.00000 -0.05230 -0.05328 -1.97644 D20 1.21779 0.00301 0.00000 0.03870 0.03805 1.25583 D21 0.98967 0.00067 0.00000 -0.00945 -0.00912 0.98054 D22 3.11642 0.00022 0.00000 -0.00746 -0.00782 3.10859 D23 -1.10882 -0.00154 0.00000 -0.01708 -0.01610 -1.12492 D24 3.13246 0.00023 0.00000 -0.00543 -0.00556 3.12690 D25 -1.02397 -0.00022 0.00000 -0.00344 -0.00426 -1.02824 D26 1.03397 -0.00197 0.00000 -0.01306 -0.01254 1.02144 D27 -2.08338 -0.00475 0.00000 -0.02509 -0.02626 -2.10965 D28 -1.78867 0.00589 0.00000 0.05717 0.05832 -1.73035 D29 -1.34641 0.00208 0.00000 0.05006 0.04871 -1.29770 D30 -0.00004 0.00617 0.00000 0.06864 0.06846 0.06843 D31 -3.14098 -0.00782 0.00000 -0.08003 -0.08027 3.06194 D32 1.35235 0.00079 0.00000 -0.01051 -0.00913 1.34322 D33 1.79461 -0.00303 0.00000 -0.01762 -0.01874 1.77587 D34 3.14099 0.00106 0.00000 0.00096 0.00101 -3.14119 D35 0.00004 -0.01292 0.00000 -0.14771 -0.14772 -0.14768 D36 1.66832 -0.00212 0.00000 -0.01045 -0.01077 1.65755 D37 1.22660 -0.00051 0.00000 -0.00722 -0.00720 1.21940 D38 0.00007 -0.00318 0.00000 -0.03596 -0.03622 -0.03615 D39 3.14098 0.00955 0.00000 0.07212 0.07209 -3.07012 D40 -1.47271 0.00299 0.00000 0.05722 0.05687 -1.41584 D41 -1.91442 0.00459 0.00000 0.06045 0.06043 -1.85398 D42 -3.14095 0.00193 0.00000 0.03171 0.03142 -3.10953 D43 -0.00004 0.01466 0.00000 0.13979 0.13972 0.13968 Item Value Threshold Converged? Maximum Force 0.023776 0.000450 NO RMS Force 0.006255 0.000300 NO Maximum Displacement 0.172667 0.001800 NO RMS Displacement 0.037496 0.001200 NO Predicted change in Energy=-1.860190D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046353 -1.408422 -0.625060 2 1 0 0.038814 -2.392493 -0.199150 3 6 0 1.114442 -0.699925 -0.865771 4 1 0 2.076461 -1.140521 -0.692517 5 1 0 1.088083 0.244602 -1.364252 6 6 0 -1.313950 -0.899733 -0.831043 7 1 0 -2.188084 -1.484800 -0.620654 8 1 0 -1.473783 0.054700 -1.283923 9 6 0 -0.176406 1.130530 0.654835 10 1 0 -0.283409 2.076005 0.153159 11 6 0 1.099803 0.672447 0.915755 12 1 0 1.959816 1.269351 0.683629 13 1 0 1.263824 -0.226285 1.476038 14 6 0 -1.313886 0.403480 0.934235 15 1 0 -2.286901 0.778923 0.691281 16 1 0 -1.261829 -0.511814 1.489588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075662 0.000000 3 C 1.381071 2.113326 0.000000 4 H 2.140715 2.441894 1.072204 0.000000 5 H 2.136782 3.068012 1.068321 1.829395 0.000000 6 C 1.381302 2.111301 2.436846 3.401772 2.713591 7 H 2.143097 2.441444 3.403350 4.279023 3.778497 8 H 2.147645 3.074644 2.728226 3.792433 2.570150 9 C 2.846282 3.631433 2.707230 3.471087 2.541754 10 H 3.578135 4.493932 3.270779 4.078014 2.745463 11 C 2.831572 3.429660 2.248878 2.612901 2.319832 12 H 3.592750 4.228315 2.644494 2.777566 2.450275 13 H 2.743834 2.999893 2.393891 2.489747 2.884417 14 C 2.705740 3.306332 3.217810 4.065061 3.328324 15 H 3.396658 4.032332 4.022504 4.963678 3.987635 16 H 2.598659 2.842616 3.351084 4.037455 3.773414 6 7 8 9 10 6 C 0.000000 7 H 1.072697 0.000000 8 H 1.068452 1.822145 0.000000 9 C 2.761125 3.537468 2.568926 0.000000 10 H 3.299346 4.111680 2.750976 1.075663 0.000000 11 C 3.368866 4.221904 3.441444 1.380807 2.113009 12 H 4.209121 5.146998 4.139594 2.140921 2.442161 13 H 3.524354 4.230325 3.897541 2.142331 3.073187 14 C 2.194213 2.597596 2.251097 1.378596 2.114072 15 H 2.466170 2.618278 2.255458 2.139895 2.446626 16 H 2.353408 2.501554 2.838701 2.138282 3.072484 11 12 13 14 15 11 C 0.000000 12 H 1.072287 0.000000 13 H 1.071699 1.830094 0.000000 14 C 2.428699 3.395535 2.708273 0.000000 15 H 3.395806 4.274949 3.772789 1.070861 0.000000 16 H 2.703528 3.768437 2.541777 1.071863 1.831412 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.335745 0.444126 0.279356 2 1 0 1.814769 0.614223 1.227329 3 6 0 0.602789 1.475259 -0.274626 4 1 0 0.562912 2.438658 0.194303 5 1 0 0.179185 1.385149 -1.251226 6 6 0 1.430151 -0.816833 -0.276579 7 1 0 2.004510 -1.590217 0.195296 8 1 0 1.010747 -1.046683 -1.232016 9 6 0 -1.305691 -0.444694 -0.298688 10 1 0 -1.705081 -0.611366 -1.283452 11 6 0 -1.473022 0.802634 0.269468 12 1 0 -2.039758 1.565192 -0.227640 13 1 0 -1.159597 1.001853 1.274761 14 6 0 -0.587703 -1.458769 0.298533 15 1 0 -0.454561 -2.404764 -0.185316 16 1 0 -0.226738 -1.362381 1.303175 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5665457 3.7573608 2.3599930 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1100852510 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997158 -0.004448 0.003022 0.075148 Ang= -8.64 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724491. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.592895541 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007508977 -0.009942840 -0.029004535 2 1 -0.000091600 0.000472219 0.001694237 3 6 -0.008155028 0.009967242 0.019047443 4 1 0.000393325 -0.000945640 -0.003987550 5 1 0.002456085 -0.008538903 -0.015553320 6 6 0.007368473 0.019152319 0.026752050 7 1 0.000126229 -0.001350188 -0.003089175 8 1 0.000660782 -0.010018112 -0.020725483 9 6 0.003317612 0.014307567 0.032919169 10 1 -0.000061925 -0.000672152 -0.001914173 11 6 -0.012593330 -0.017006632 -0.020390236 12 1 0.000349129 0.000396634 0.002028477 13 1 -0.000267090 0.008608890 0.011099045 14 6 0.003107380 -0.019032800 -0.021435479 15 1 -0.001618620 0.004326406 0.009122905 16 1 -0.002500399 0.010275989 0.013436624 ------------------------------------------------------------------- Cartesian Forces: Max 0.032919169 RMS 0.012197814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010911065 RMS 0.003792720 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.04965 0.00679 0.00961 0.01122 0.01387 Eigenvalues --- 0.01634 0.01841 0.02139 0.02449 0.02663 Eigenvalues --- 0.02734 0.03078 0.03384 0.03776 0.04161 Eigenvalues --- 0.05442 0.05994 0.06526 0.07064 0.07316 Eigenvalues --- 0.07588 0.07731 0.09592 0.11269 0.14388 Eigenvalues --- 0.14887 0.15089 0.16379 0.31694 0.35436 Eigenvalues --- 0.36458 0.37482 0.38876 0.39023 0.39852 Eigenvalues --- 0.40000 0.40290 0.40366 0.40434 0.43754 Eigenvalues --- 0.48664 0.53980 Eigenvectors required to have negative eigenvalues: R6 R10 D19 D2 D5 1 -0.47528 0.46200 0.19332 -0.18076 -0.17752 A14 D42 D11 D8 D38 1 0.17244 0.16490 -0.16038 -0.15866 0.13996 RFO step: Lambda0=1.207159546D-04 Lambda=-2.48655222D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.624 Iteration 1 RMS(Cart)= 0.03235879 RMS(Int)= 0.00172123 Iteration 2 RMS(Cart)= 0.00114747 RMS(Int)= 0.00116726 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00116726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03271 0.00023 0.00000 -0.00027 -0.00027 2.03244 R2 2.60985 -0.00908 0.00000 -0.00324 -0.00327 2.60657 R3 2.61028 -0.00130 0.00000 -0.00358 -0.00353 2.60676 R4 2.02617 0.00010 0.00000 0.00069 0.00069 2.02686 R5 2.01883 -0.00396 0.00000 -0.00141 -0.00022 2.01862 R6 4.24976 0.00108 0.00000 -0.10857 -0.10832 4.14145 R7 4.38385 0.00995 0.00000 0.10805 0.10706 4.49091 R8 2.02710 0.00003 0.00000 0.00059 0.00059 2.02770 R9 2.01908 -0.00327 0.00000 -0.00326 -0.00265 2.01643 R10 4.14646 -0.00091 0.00000 -0.06940 -0.06885 4.07761 R11 4.25396 0.00563 0.00000 0.08161 0.08148 4.33544 R12 4.26220 0.00850 0.00000 0.13702 0.13668 4.39888 R13 2.03271 0.00031 0.00000 -0.00030 -0.00030 2.03241 R14 2.60935 -0.00834 0.00000 -0.00381 -0.00385 2.60550 R15 2.60517 -0.00428 0.00000 -0.00305 -0.00302 2.60215 R16 2.02633 0.00006 0.00000 0.00063 0.00063 2.02696 R17 2.02522 -0.00146 0.00000 -0.00089 -0.00089 2.02433 R18 2.02363 -0.00142 0.00000 -0.00030 -0.00053 2.02310 R19 2.02553 -0.00193 0.00000 -0.00089 -0.00089 2.02464 A1 2.06211 0.00069 0.00000 0.00556 0.00512 2.06724 A2 2.05852 0.00034 0.00000 0.00273 0.00232 2.06084 A3 2.16085 -0.00128 0.00000 -0.01214 -0.01348 2.14736 A4 2.11199 -0.00109 0.00000 -0.00590 -0.00714 2.10485 A5 2.11081 0.00060 0.00000 -0.00749 -0.01114 2.09966 A6 1.74114 -0.00181 0.00000 -0.00233 -0.00246 1.73867 A7 2.04974 -0.00068 0.00000 -0.00611 -0.01028 2.03946 A8 1.69975 0.00424 0.00000 0.02259 0.02253 1.72228 A9 2.11497 -0.00098 0.00000 -0.00312 -0.00415 2.11081 A10 2.12875 0.00241 0.00000 0.00133 -0.00232 2.12644 A11 1.66969 0.00434 0.00000 0.03406 0.03406 1.70374 A12 2.03582 -0.00206 0.00000 -0.00788 -0.00973 2.02609 A13 1.73774 -0.00122 0.00000 -0.00361 -0.00349 1.73426 A14 1.54036 -0.00196 0.00000 -0.06583 -0.06528 1.47508 A15 2.06198 0.00091 0.00000 0.00412 0.00374 2.06572 A16 2.06690 0.00093 0.00000 0.00569 0.00525 2.07215 A17 2.15237 -0.00208 0.00000 -0.01396 -0.01541 2.13696 A18 1.62960 0.00443 0.00000 0.04211 0.04219 1.67180 A19 1.73452 -0.00167 0.00000 -0.00808 -0.00882 1.72570 A20 1.47204 0.00598 0.00000 0.08006 0.08127 1.55331 A21 1.44123 0.00448 0.00000 0.03402 0.03443 1.47566 A22 1.46455 -0.00066 0.00000 0.00074 0.00157 1.46612 A23 1.93899 0.00428 0.00000 0.07769 0.07654 2.01553 A24 2.11262 -0.00140 0.00000 -0.00498 -0.00622 2.10640 A25 2.11583 0.00093 0.00000 -0.00485 -0.00930 2.10654 A26 2.04569 -0.00077 0.00000 -0.00668 -0.00856 2.03713 A27 1.72157 -0.00158 0.00000 0.00217 0.00223 1.72381 A28 1.59648 0.00232 0.00000 0.03519 0.03501 1.63149 A29 1.48033 0.00753 0.00000 0.07682 0.07742 1.55776 A30 1.51138 -0.00026 0.00000 0.00515 0.00609 1.51747 A31 1.96241 0.00622 0.00000 0.07293 0.07230 2.03471 A32 2.11628 -0.00058 0.00000 -0.00553 -0.00670 2.10958 A33 2.11213 0.00021 0.00000 -0.00519 -0.00765 2.10449 A34 2.04999 -0.00048 0.00000 -0.00113 -0.00489 2.04510 D1 0.06727 0.00371 0.00000 0.06685 0.06662 0.13389 D2 3.04860 -0.00505 0.00000 -0.07948 -0.07956 2.96904 D3 -1.76203 0.00013 0.00000 0.04295 0.04337 -1.71866 D4 -3.13851 -0.00090 0.00000 -0.00527 -0.00534 3.13933 D5 -0.15719 -0.00966 0.00000 -0.15160 -0.15152 -0.30871 D6 1.31537 -0.00447 0.00000 -0.02917 -0.02859 1.28678 D7 -0.05355 -0.00459 0.00000 -0.06437 -0.06443 -0.11798 D8 -3.10040 0.00370 0.00000 0.06150 0.06189 -3.03851 D9 1.77532 -0.00348 0.00000 -0.04730 -0.04746 1.72786 D10 -3.13107 -0.00001 0.00000 0.00751 0.00718 -3.12389 D11 0.10526 0.00828 0.00000 0.13339 0.13350 0.23877 D12 -1.30220 0.00111 0.00000 0.02458 0.02415 -1.27805 D13 -0.93568 -0.00179 0.00000 -0.01649 -0.01794 -0.95362 D14 -3.06900 -0.00109 0.00000 -0.01975 -0.01994 -3.08894 D15 1.17736 -0.00116 0.00000 -0.02402 -0.02337 1.15399 D16 -3.08813 -0.00139 0.00000 -0.01625 -0.01642 -3.10455 D17 1.06173 -0.00069 0.00000 -0.01951 -0.01842 1.04331 D18 -0.97509 -0.00076 0.00000 -0.02378 -0.02185 -0.99694 D19 -1.97644 -0.00539 0.00000 -0.07275 -0.07345 -2.04989 D20 1.25583 0.00250 0.00000 0.04750 0.04683 1.30267 D21 0.98054 0.00014 0.00000 -0.00853 -0.00792 0.97262 D22 3.10859 -0.00020 0.00000 -0.00703 -0.00718 3.10141 D23 -1.12492 -0.00102 0.00000 -0.01268 -0.01165 -1.13657 D24 3.12690 0.00000 0.00000 -0.00356 -0.00376 3.12314 D25 -1.02824 -0.00034 0.00000 -0.00206 -0.00302 -1.03125 D26 1.02144 -0.00116 0.00000 -0.00772 -0.00749 1.01395 D27 -2.10965 -0.00301 0.00000 -0.01763 -0.01909 -2.12874 D28 -1.73035 0.00412 0.00000 0.05085 0.05175 -1.67860 D29 -1.29770 0.00222 0.00000 0.04288 0.04160 -1.25610 D30 0.06843 0.00467 0.00000 0.06689 0.06663 0.13505 D31 3.06194 -0.00555 0.00000 -0.06815 -0.06788 2.99406 D32 1.34322 -0.00013 0.00000 -0.02168 -0.02060 1.32262 D33 1.77587 -0.00203 0.00000 -0.02965 -0.03075 1.74512 D34 -3.14119 0.00041 0.00000 -0.00565 -0.00573 3.13627 D35 -0.14768 -0.00980 0.00000 -0.14068 -0.14023 -0.28791 D36 1.65755 -0.00129 0.00000 -0.01629 -0.01679 1.64076 D37 1.21940 -0.00061 0.00000 -0.01402 -0.01364 1.20577 D38 -0.03615 -0.00293 0.00000 -0.05833 -0.05832 -0.09447 D39 -3.07012 0.00665 0.00000 0.07457 0.07436 -2.99576 D40 -1.41584 0.00297 0.00000 0.05649 0.05588 -1.35996 D41 -1.85398 0.00366 0.00000 0.05876 0.05903 -1.79495 D42 -3.10953 0.00133 0.00000 0.01445 0.01435 -3.09519 D43 0.13968 0.01091 0.00000 0.14736 0.14702 0.28671 Item Value Threshold Converged? Maximum Force 0.010911 0.000450 NO RMS Force 0.003793 0.000300 NO Maximum Displacement 0.151414 0.001800 NO RMS Displacement 0.032316 0.001200 NO Predicted change in Energy=-1.356297D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029684 -1.400862 -0.637065 2 1 0 0.058829 -2.374863 -0.189594 3 6 0 1.121016 -0.674608 -0.862939 4 1 0 2.085504 -1.119071 -0.712544 5 1 0 1.087769 0.220875 -1.444377 6 6 0 -1.294656 -0.879183 -0.811813 7 1 0 -2.167623 -1.469787 -0.610647 8 1 0 -1.458326 0.038054 -1.331893 9 6 0 -0.186190 1.127178 0.672662 10 1 0 -0.283703 2.068581 0.161817 11 6 0 1.080862 0.631641 0.896332 12 1 0 1.947159 1.226257 0.680755 13 1 0 1.229766 -0.229529 1.515805 14 6 0 -1.322460 0.393354 0.930567 15 1 0 -2.292861 0.786978 0.708022 16 1 0 -1.278760 -0.478974 1.551063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075520 0.000000 3 C 1.379338 2.114829 0.000000 4 H 2.135210 2.440881 1.072569 0.000000 5 H 2.128493 3.061217 1.068206 1.823872 0.000000 6 C 1.379436 2.110957 2.424858 3.390116 2.699299 7 H 2.139213 2.439987 3.392802 4.268779 3.761784 8 H 2.143428 3.070631 2.716764 3.779056 2.555127 9 C 2.851467 3.614943 2.704309 3.482100 2.631769 10 H 3.569282 4.470460 3.247837 4.066789 2.806210 11 C 2.777713 3.356018 2.191559 2.581236 2.376488 12 H 3.542077 4.158288 2.584336 2.731480 2.503104 13 H 2.755555 2.980258 2.422467 2.547374 2.997617 14 C 2.710711 3.290250 3.213687 4.074489 3.388113 15 H 3.423138 4.041460 4.032209 4.982079 4.047463 16 H 2.682904 2.900591 3.409487 4.105108 3.881096 6 7 8 9 10 6 C 0.000000 7 H 1.073011 0.000000 8 H 1.067049 1.815732 0.000000 9 C 2.730906 3.509585 2.612041 0.000000 10 H 3.264857 4.082389 2.780997 1.075504 0.000000 11 C 3.292938 4.152065 3.429986 1.378770 2.113373 12 H 4.143670 5.086040 4.130364 2.135663 2.440400 13 H 3.494648 4.195508 3.925152 2.134590 3.066787 14 C 2.157779 2.561432 2.294215 1.376998 2.115745 15 H 2.466253 2.616785 2.327787 2.134256 2.444905 16 H 2.396582 2.538657 2.934450 2.131906 3.067601 11 12 13 14 15 11 C 0.000000 12 H 1.072619 0.000000 13 H 1.071230 1.825178 0.000000 14 C 2.415349 3.383274 2.691532 0.000000 15 H 3.382543 4.262801 3.754290 1.070580 0.000000 16 H 2.688858 3.751240 2.521143 1.071393 1.828046 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.378180 0.280917 0.283784 2 1 0 1.842835 0.379073 1.248773 3 6 0 0.771264 1.389385 -0.268957 4 1 0 0.868702 2.352464 0.192983 5 1 0 0.440692 1.372617 -1.284588 6 6 0 1.283956 -0.980652 -0.266134 7 1 0 1.756757 -1.822912 0.201209 8 1 0 0.919750 -1.137046 -1.256835 9 6 0 -1.355487 -0.280694 -0.301472 10 1 0 -1.754615 -0.375331 -1.295680 11 6 0 -1.311825 0.973283 0.270055 12 1 0 -1.777823 1.810857 -0.211430 13 1 0 -1.049596 1.095311 1.301500 14 6 0 -0.764670 -1.379247 0.281830 15 1 0 -0.777584 -2.332928 -0.204449 16 1 0 -0.477636 -1.360065 1.313880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5713619 3.8298915 2.3938336 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9145182577 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997918 -0.003109 0.002686 0.064368 Ang= -7.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724534. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.606114875 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002453044 -0.009577673 -0.020698126 2 1 0.000055573 0.000586218 0.001697777 3 6 -0.004090269 0.009100889 0.015234618 4 1 0.000628612 -0.000422703 -0.002675123 5 1 0.002262070 -0.004656891 -0.009905675 6 6 0.003925296 0.013425973 0.021198286 7 1 0.000054367 -0.001316268 -0.002463904 8 1 0.000671423 -0.006673157 -0.016044123 9 6 0.001146415 0.011990659 0.023797788 10 1 -0.000226759 -0.000887801 -0.002014458 11 6 -0.005551336 -0.013192227 -0.016744195 12 1 0.000625606 0.000341208 0.002024826 13 1 0.000467322 0.005529473 0.007211651 14 6 0.001982124 -0.014184490 -0.016131765 15 1 -0.002129167 0.003353980 0.007152817 16 1 -0.002274320 0.006582812 0.008359606 ------------------------------------------------------------------- Cartesian Forces: Max 0.023797788 RMS 0.009000671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007496266 RMS 0.002383038 Search for a saddle point. Step number 3 out of a maximum of 100 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 --- -0.04946 0.00674 0.01110 0.01174 0.01396 Eigenvalues --- 0.01631 0.01821 0.02176 0.02461 0.02645 Eigenvalues --- 0.02725 0.03096 0.03360 0.03854 0.04140 Eigenvalues --- 0.05421 0.05969 0.06508 0.07048 0.07259 Eigenvalues --- 0.07556 0.07675 0.09515 0.11195 0.14316 Eigenvalues --- 0.14735 0.14963 0.16294 0.31627 0.35304 Eigenvalues --- 0.36278 0.37442 0.38865 0.39022 0.39851 Eigenvalues --- 0.40001 0.40288 0.40365 0.40438 0.43701 Eigenvalues --- 0.48658 0.54131 Eigenvectors required to have negative eigenvalues: R6 R10 D19 D2 D5 1 -0.47683 0.46193 0.19331 -0.18089 -0.17816 A14 D42 D8 D11 D38 1 0.16872 0.16363 -0.15914 -0.15860 0.13708 RFO step: Lambda0=8.357511369D-06 Lambda=-1.54516977D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.02726366 RMS(Int)= 0.00165972 Iteration 2 RMS(Cart)= 0.00112114 RMS(Int)= 0.00113376 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00113376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03244 0.00018 0.00000 -0.00033 -0.00033 2.03210 R2 2.60657 -0.00212 0.00000 0.00474 0.00472 2.61129 R3 2.60676 0.00017 0.00000 0.00134 0.00133 2.60809 R4 2.02686 0.00037 0.00000 0.00201 0.00201 2.02887 R5 2.01862 -0.00117 0.00000 0.00354 0.00449 2.02310 R6 4.14145 -0.00125 0.00000 -0.12025 -0.11975 4.02170 R7 4.49091 0.00564 0.00000 0.06392 0.06290 4.55381 R8 2.02770 0.00022 0.00000 0.00106 0.00106 2.02875 R9 2.01643 -0.00076 0.00000 0.00200 0.00268 2.01912 R10 4.07761 -0.00162 0.00000 -0.09139 -0.09119 3.98642 R11 4.33544 0.00394 0.00000 0.08225 0.08215 4.41759 R12 4.39888 0.00635 0.00000 0.15505 0.15490 4.55378 R13 2.03241 0.00020 0.00000 -0.00035 -0.00035 2.03205 R14 2.60550 -0.00200 0.00000 0.00456 0.00457 2.61007 R15 2.60215 -0.00067 0.00000 0.00397 0.00398 2.60613 R16 2.02696 0.00029 0.00000 0.00170 0.00170 2.02866 R17 2.02433 -0.00021 0.00000 0.00119 0.00119 2.02553 R18 2.02310 -0.00005 0.00000 0.00208 0.00193 2.02503 R19 2.02464 -0.00061 0.00000 0.00063 0.00063 2.02527 A1 2.06724 0.00032 0.00000 0.00338 0.00279 2.07003 A2 2.06084 0.00030 0.00000 0.00418 0.00350 2.06434 A3 2.14736 -0.00102 0.00000 -0.01697 -0.01862 2.12874 A4 2.10485 -0.00072 0.00000 -0.00847 -0.00949 2.09536 A5 2.09966 0.00031 0.00000 -0.00868 -0.01175 2.08792 A6 1.73867 -0.00051 0.00000 0.00739 0.00765 1.74632 A7 2.03946 -0.00118 0.00000 -0.01639 -0.01959 2.01988 A8 1.72228 0.00208 0.00000 0.01525 0.01508 1.73736 A9 2.11081 -0.00065 0.00000 -0.00520 -0.00671 2.10411 A10 2.12644 0.00075 0.00000 -0.01253 -0.01699 2.10944 A11 1.70374 0.00254 0.00000 0.03306 0.03335 1.73709 A12 2.02609 -0.00121 0.00000 -0.00831 -0.01115 2.01494 A13 1.73426 -0.00035 0.00000 0.00241 0.00249 1.73675 A14 1.47508 -0.00202 0.00000 -0.07840 -0.07802 1.39705 A15 2.06572 0.00053 0.00000 0.00248 0.00188 2.06761 A16 2.07215 0.00030 0.00000 0.00218 0.00158 2.07373 A17 2.13696 -0.00123 0.00000 -0.01424 -0.01586 2.12111 A18 1.67180 0.00261 0.00000 0.04074 0.04069 1.71249 A19 1.72570 -0.00050 0.00000 0.00457 0.00416 1.72986 A20 1.55331 0.00371 0.00000 0.06454 0.06548 1.61878 A21 1.47566 0.00266 0.00000 0.03546 0.03603 1.51169 A22 1.46612 -0.00006 0.00000 0.01008 0.01054 1.47666 A23 2.01553 0.00289 0.00000 0.06157 0.06078 2.07631 A24 2.10640 -0.00077 0.00000 -0.00774 -0.00909 2.09731 A25 2.10654 0.00006 0.00000 -0.00914 -0.01269 2.09385 A26 2.03713 -0.00088 0.00000 -0.01332 -0.01529 2.02183 A27 1.72381 -0.00029 0.00000 0.01360 0.01374 1.73755 A28 1.63149 0.00177 0.00000 0.04157 0.04121 1.67270 A29 1.55776 0.00437 0.00000 0.06634 0.06708 1.62484 A30 1.51747 0.00029 0.00000 0.01386 0.01518 1.53264 A31 2.03471 0.00379 0.00000 0.06191 0.06098 2.09570 A32 2.10958 -0.00058 0.00000 -0.00905 -0.01065 2.09893 A33 2.10449 0.00001 0.00000 -0.00808 -0.01097 2.09352 A34 2.04510 -0.00077 0.00000 -0.01113 -0.01495 2.03015 D1 0.13389 0.00288 0.00000 0.06949 0.06912 0.20301 D2 2.96904 -0.00337 0.00000 -0.06104 -0.06119 2.90785 D3 -1.71866 0.00095 0.00000 0.04903 0.04915 -1.66951 D4 3.13933 -0.00060 0.00000 -0.01239 -0.01247 3.12686 D5 -0.30871 -0.00685 0.00000 -0.14291 -0.14278 -0.45149 D6 1.28678 -0.00253 0.00000 -0.03284 -0.03245 1.25434 D7 -0.11798 -0.00335 0.00000 -0.07367 -0.07365 -0.19163 D8 -3.03851 0.00287 0.00000 0.07050 0.07037 -2.96813 D9 1.72786 -0.00230 0.00000 -0.05052 -0.05070 1.67716 D10 -3.12389 0.00011 0.00000 0.00797 0.00773 -3.11616 D11 0.23877 0.00634 0.00000 0.15214 0.15176 0.39052 D12 -1.27805 0.00117 0.00000 0.03112 0.03069 -1.24736 D13 -0.95362 -0.00107 0.00000 -0.01352 -0.01442 -0.96804 D14 -3.08894 -0.00081 0.00000 -0.01664 -0.01675 -3.10569 D15 1.15399 -0.00050 0.00000 -0.01414 -0.01370 1.14029 D16 -3.10455 -0.00079 0.00000 -0.01136 -0.01140 -3.11595 D17 1.04331 -0.00053 0.00000 -0.01448 -0.01373 1.02958 D18 -0.99694 -0.00022 0.00000 -0.01199 -0.01069 -1.00763 D19 -2.04989 -0.00390 0.00000 -0.08132 -0.08142 -2.13131 D20 1.30267 0.00199 0.00000 0.05585 0.05505 1.35771 D21 0.97262 0.00004 0.00000 -0.00641 -0.00584 0.96678 D22 3.10141 -0.00022 0.00000 -0.00428 -0.00419 3.09722 D23 -1.13657 -0.00069 0.00000 -0.01066 -0.00974 -1.14632 D24 3.12314 -0.00001 0.00000 -0.00180 -0.00225 3.12089 D25 -1.03125 -0.00026 0.00000 0.00033 -0.00060 -1.03185 D26 1.01395 -0.00074 0.00000 -0.00605 -0.00616 1.00779 D27 -2.12874 -0.00182 0.00000 -0.01478 -0.01609 -2.14483 D28 -1.67860 0.00254 0.00000 0.04353 0.04415 -1.63445 D29 -1.25610 0.00168 0.00000 0.03746 0.03674 -1.21936 D30 0.13505 0.00341 0.00000 0.07295 0.07258 0.20763 D31 2.99406 -0.00337 0.00000 -0.05519 -0.05475 2.93931 D32 1.32262 -0.00078 0.00000 -0.03632 -0.03551 1.28711 D33 1.74512 -0.00164 0.00000 -0.04240 -0.04292 1.70220 D34 3.13627 0.00009 0.00000 -0.00690 -0.00708 3.12919 D35 -0.28791 -0.00669 0.00000 -0.13504 -0.13441 -0.42232 D36 1.64076 -0.00080 0.00000 -0.01787 -0.01843 1.62233 D37 1.20577 -0.00053 0.00000 -0.01369 -0.01306 1.19270 D38 -0.09447 -0.00257 0.00000 -0.07372 -0.07338 -0.16785 D39 -2.99576 0.00418 0.00000 0.06693 0.06659 -2.92917 D40 -1.35996 0.00252 0.00000 0.06225 0.06149 -1.29847 D41 -1.79495 0.00279 0.00000 0.06643 0.06685 -1.72810 D42 -3.09519 0.00075 0.00000 0.00639 0.00653 -3.08865 D43 0.28671 0.00750 0.00000 0.14705 0.14650 0.43321 Item Value Threshold Converged? Maximum Force 0.007496 0.000450 NO RMS Force 0.002383 0.000300 NO Maximum Displacement 0.113668 0.001800 NO RMS Displacement 0.027243 0.001200 NO Predicted change in Energy=-8.871034D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019928 -1.396999 -0.647386 2 1 0 0.073141 -2.358911 -0.175765 3 6 0 1.122864 -0.648083 -0.853832 4 1 0 2.089962 -1.095187 -0.721520 5 1 0 1.088622 0.201367 -1.504527 6 6 0 -1.282449 -0.857902 -0.789520 7 1 0 -2.154975 -1.454281 -0.600880 8 1 0 -1.442287 0.013475 -1.386832 9 6 0 -0.192665 1.125750 0.692127 10 1 0 -0.284775 2.064595 0.175994 11 6 0 1.069577 0.594920 0.872815 12 1 0 1.939370 1.193348 0.678430 13 1 0 1.211733 -0.234006 1.537315 14 6 0 -1.328879 0.377912 0.919486 15 1 0 -2.297137 0.794512 0.726490 16 1 0 -1.295529 -0.454465 1.593753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075343 0.000000 3 C 1.381835 2.118637 0.000000 4 H 2.132656 2.441805 1.073632 0.000000 5 H 2.125641 3.058077 1.070580 1.815718 0.000000 6 C 1.380140 2.113610 2.415304 3.381432 2.693560 7 H 2.136321 2.442044 3.384991 4.261806 3.752156 8 H 2.135257 3.064542 2.702175 3.761456 2.540602 9 C 2.861537 3.600937 2.695754 3.484443 2.705822 10 H 3.568015 4.451880 3.224998 4.053285 2.860418 11 C 2.732357 3.289000 2.128193 2.537627 2.409772 12 H 3.508068 4.102560 2.530885 2.686993 2.544229 13 H 2.764501 2.957407 2.428362 2.572014 3.075307 14 C 2.705319 3.264266 3.195053 4.068340 3.428020 15 H 3.446148 4.046771 4.034217 4.991426 4.097881 16 H 2.745585 2.937919 3.446271 4.151212 3.964043 6 7 8 9 10 6 C 0.000000 7 H 1.073571 0.000000 8 H 1.068470 1.811064 0.000000 9 C 2.705139 3.489855 2.668479 0.000000 10 H 3.235515 4.060009 2.826544 1.075317 0.000000 11 C 3.225845 4.094965 3.428344 1.381189 2.116547 12 H 4.091775 5.040857 4.134370 2.133151 2.440970 13 H 3.467615 4.170812 3.956729 2.129698 3.062074 14 C 2.109524 2.520095 2.337687 1.379106 2.118450 15 H 2.461371 2.615185 2.409755 2.130658 2.442490 16 H 2.417214 2.560215 3.020661 2.127514 3.062242 11 12 13 14 15 11 C 0.000000 12 H 1.073519 0.000000 13 H 1.071862 1.817823 0.000000 14 C 2.408705 3.377054 2.685305 0.000000 15 H 3.375798 4.255511 3.745325 1.071601 0.000000 16 H 2.686016 3.744018 2.517568 1.071727 1.820798 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402371 0.128843 0.285747 2 1 0 1.842334 0.170609 1.266079 3 6 0 0.903027 1.293453 -0.265439 4 1 0 1.120797 2.240689 0.190640 5 1 0 0.660718 1.324235 -1.307783 6 6 0 1.133131 -1.110852 -0.257809 7 1 0 1.513716 -2.002949 0.202485 8 1 0 0.845747 -1.209491 -1.282167 9 6 0 -1.386986 -0.128453 -0.298786 10 1 0 -1.780976 -0.165743 -1.298629 11 6 0 -1.148545 1.107783 0.269150 12 1 0 -1.526949 1.997669 -0.197063 13 1 0 -0.935716 1.183579 1.316932 14 6 0 -0.902022 -1.288273 0.268278 15 1 0 -1.057733 -2.231856 -0.215182 16 1 0 -0.687794 -1.321752 1.317842 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5838438 3.9027756 2.4270511 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6720494675 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998349 -0.001912 0.001496 0.057396 Ang= -6.59 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724548. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614671611 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000798870 -0.006879902 -0.012287031 2 1 0.000159783 0.000522140 0.001476036 3 6 -0.001734194 0.006011606 0.009954048 4 1 0.000517596 -0.000238658 -0.001487418 5 1 0.001574710 -0.002067872 -0.004501538 6 6 0.001346108 0.008378402 0.013315853 7 1 -0.000044628 -0.001128646 -0.001662789 8 1 0.000153756 -0.003968980 -0.009895844 9 6 0.000722361 0.007653113 0.014858427 10 1 -0.000236703 -0.000740655 -0.001692788 11 6 -0.002013229 -0.007810390 -0.011973409 12 1 0.000591467 0.000270581 0.001546707 13 1 0.000726997 0.002815711 0.003790172 14 6 0.001064578 -0.008070937 -0.010405438 15 1 -0.001917907 0.002209712 0.004885708 16 1 -0.001709566 0.003044776 0.004079302 ------------------------------------------------------------------- Cartesian Forces: Max 0.014858427 RMS 0.005570522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004060570 RMS 0.001350614 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04907 0.00675 0.01111 0.01302 0.01407 Eigenvalues --- 0.01628 0.01807 0.02212 0.02455 0.02630 Eigenvalues --- 0.02711 0.03109 0.03325 0.03916 0.04109 Eigenvalues --- 0.05379 0.05918 0.06467 0.07019 0.07175 Eigenvalues --- 0.07488 0.07613 0.09379 0.11061 0.14172 Eigenvalues --- 0.14435 0.14725 0.16147 0.31488 0.35035 Eigenvalues --- 0.36024 0.37371 0.38848 0.39021 0.39850 Eigenvalues --- 0.40002 0.40286 0.40363 0.40441 0.43625 Eigenvalues --- 0.48639 0.54293 Eigenvectors required to have negative eigenvalues: R6 R10 D19 D2 D5 1 0.47800 -0.46337 -0.19132 0.18017 0.17691 A14 D42 D8 D11 D38 1 -0.16606 -0.16101 0.15885 0.15680 -0.13339 RFO step: Lambda0=1.592744836D-07 Lambda=-7.11925172D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.847 Iteration 1 RMS(Cart)= 0.02264431 RMS(Int)= 0.00152576 Iteration 2 RMS(Cart)= 0.00105472 RMS(Int)= 0.00103126 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00103126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03210 0.00019 0.00000 0.00007 0.00007 2.03217 R2 2.61129 0.00057 0.00000 0.00821 0.00817 2.61947 R3 2.60809 0.00139 0.00000 0.00666 0.00667 2.61475 R4 2.02887 0.00038 0.00000 0.00275 0.00275 2.03162 R5 2.02310 0.00001 0.00000 0.00446 0.00496 2.02806 R6 4.02170 -0.00186 0.00000 -0.13182 -0.13133 3.89037 R7 4.55381 0.00201 0.00000 0.00073 0.00000 4.55381 R8 2.02875 0.00037 0.00000 0.00203 0.00203 2.03079 R9 2.01912 0.00030 0.00000 0.00553 0.00626 2.02537 R10 3.98642 -0.00157 0.00000 -0.09915 -0.09894 3.88748 R11 4.41759 0.00225 0.00000 0.07767 0.07730 4.49489 R12 4.55378 0.00398 0.00000 0.16868 0.16870 4.72247 R13 2.03205 0.00019 0.00000 0.00003 0.00003 2.03208 R14 2.61007 0.00045 0.00000 0.00849 0.00848 2.61855 R15 2.60613 0.00108 0.00000 0.00888 0.00892 2.61505 R16 2.02866 0.00035 0.00000 0.00249 0.00249 2.03114 R17 2.02553 0.00027 0.00000 0.00219 0.00219 2.02771 R18 2.02503 0.00062 0.00000 0.00390 0.00374 2.02877 R19 2.02527 0.00015 0.00000 0.00197 0.00197 2.02724 A1 2.07003 -0.00002 0.00000 -0.00093 -0.00168 2.06835 A2 2.06434 0.00023 0.00000 0.00236 0.00144 2.06577 A3 2.12874 -0.00063 0.00000 -0.01772 -0.01946 2.10928 A4 2.09536 -0.00042 0.00000 -0.01055 -0.01126 2.08410 A5 2.08792 0.00019 0.00000 -0.00748 -0.00969 2.07823 A6 1.74632 0.00014 0.00000 0.01740 0.01793 1.76426 A7 2.01988 -0.00103 0.00000 -0.02119 -0.02318 1.99669 A8 1.73736 0.00082 0.00000 0.01109 0.01087 1.74824 A9 2.10411 -0.00043 0.00000 -0.01120 -0.01296 2.09114 A10 2.10944 0.00012 0.00000 -0.01987 -0.02417 2.08527 A11 1.73709 0.00116 0.00000 0.02861 0.02889 1.76598 A12 2.01494 -0.00082 0.00000 -0.01368 -0.01721 1.99773 A13 1.73675 0.00013 0.00000 0.00996 0.01022 1.74697 A14 1.39705 -0.00143 0.00000 -0.08028 -0.08021 1.31684 A15 2.06761 0.00023 0.00000 0.00003 -0.00083 2.06678 A16 2.07373 -0.00010 0.00000 -0.00268 -0.00340 2.07034 A17 2.12111 -0.00054 0.00000 -0.01346 -0.01511 2.10599 A18 1.71249 0.00140 0.00000 0.04275 0.04269 1.75518 A19 1.72986 0.00012 0.00000 0.01508 0.01494 1.74480 A20 1.61878 0.00171 0.00000 0.04692 0.04751 1.66629 A21 1.51169 0.00150 0.00000 0.04179 0.04226 1.55396 A22 1.47666 0.00017 0.00000 0.01323 0.01339 1.49005 A23 2.07631 0.00143 0.00000 0.04644 0.04605 2.12236 A24 2.09731 -0.00036 0.00000 -0.01066 -0.01212 2.08518 A25 2.09385 -0.00018 0.00000 -0.01193 -0.01475 2.07910 A26 2.02183 -0.00075 0.00000 -0.01909 -0.02094 2.00090 A27 1.73755 0.00028 0.00000 0.02163 0.02176 1.75931 A28 1.67270 0.00115 0.00000 0.04922 0.04888 1.72158 A29 1.62484 0.00186 0.00000 0.04682 0.04754 1.67237 A30 1.53264 0.00059 0.00000 0.02299 0.02440 1.55705 A31 2.09570 0.00164 0.00000 0.04009 0.03903 2.13473 A32 2.09893 -0.00031 0.00000 -0.01189 -0.01383 2.08509 A33 2.09352 -0.00007 0.00000 -0.00926 -0.01180 2.08171 A34 2.03015 -0.00082 0.00000 -0.02217 -0.02530 2.00485 D1 0.20301 0.00183 0.00000 0.07051 0.07014 0.27315 D2 2.90785 -0.00166 0.00000 -0.03611 -0.03632 2.87153 D3 -1.66951 0.00089 0.00000 0.04942 0.04939 -1.62012 D4 3.12686 -0.00037 0.00000 -0.01627 -0.01625 3.11061 D5 -0.45149 -0.00386 0.00000 -0.12288 -0.12271 -0.57420 D6 1.25434 -0.00131 0.00000 -0.03735 -0.03700 1.21734 D7 -0.19163 -0.00211 0.00000 -0.07950 -0.07931 -0.27094 D8 -2.96813 0.00168 0.00000 0.06729 0.06688 -2.90126 D9 1.67716 -0.00133 0.00000 -0.05225 -0.05243 1.62473 D10 -3.11616 0.00011 0.00000 0.00739 0.00732 -3.10884 D11 0.39052 0.00391 0.00000 0.15418 0.15351 0.54403 D12 -1.24736 0.00089 0.00000 0.03463 0.03420 -1.21316 D13 -0.96804 -0.00040 0.00000 -0.00251 -0.00279 -0.97083 D14 -3.10569 -0.00046 0.00000 -0.00743 -0.00750 -3.11319 D15 1.14029 -0.00005 0.00000 0.00048 0.00094 1.14123 D16 -3.11595 -0.00027 0.00000 -0.00034 -0.00029 -3.11624 D17 1.02958 -0.00032 0.00000 -0.00527 -0.00499 1.02459 D18 -1.00763 0.00008 0.00000 0.00264 0.00345 -1.00418 D19 -2.13131 -0.00218 0.00000 -0.07647 -0.07628 -2.20760 D20 1.35771 0.00136 0.00000 0.06263 0.06150 1.41921 D21 0.96678 -0.00010 0.00000 -0.00355 -0.00323 0.96355 D22 3.09722 -0.00006 0.00000 0.00192 0.00226 3.09949 D23 -1.14632 -0.00049 0.00000 -0.00832 -0.00757 -1.15388 D24 3.12089 -0.00015 0.00000 -0.00342 -0.00421 3.11668 D25 -1.03185 -0.00011 0.00000 0.00205 0.00128 -1.03058 D26 1.00779 -0.00055 0.00000 -0.00819 -0.00856 0.99924 D27 -2.14483 -0.00104 0.00000 -0.01628 -0.01702 -2.16185 D28 -1.63445 0.00116 0.00000 0.03304 0.03333 -1.60111 D29 -1.21936 0.00096 0.00000 0.03341 0.03337 -1.18599 D30 0.20763 0.00210 0.00000 0.07528 0.07481 0.28244 D31 2.93931 -0.00165 0.00000 -0.04520 -0.04467 2.89464 D32 1.28711 -0.00099 0.00000 -0.05154 -0.05106 1.23605 D33 1.70220 -0.00119 0.00000 -0.05117 -0.05102 1.65117 D34 3.12919 -0.00005 0.00000 -0.00930 -0.00958 3.11961 D35 -0.42232 -0.00380 0.00000 -0.12978 -0.12906 -0.55138 D36 1.62233 -0.00041 0.00000 -0.01847 -0.01894 1.60339 D37 1.19270 -0.00039 0.00000 -0.01271 -0.01199 1.18072 D38 -0.16785 -0.00187 0.00000 -0.08752 -0.08694 -0.25479 D39 -2.92917 0.00194 0.00000 0.04773 0.04741 -2.88176 D40 -1.29847 0.00171 0.00000 0.06607 0.06531 -1.23316 D41 -1.72810 0.00172 0.00000 0.07183 0.07226 -1.65584 D42 -3.08865 0.00025 0.00000 -0.00297 -0.00269 -3.09134 D43 0.43321 0.00406 0.00000 0.13228 0.13166 0.56487 Item Value Threshold Converged? Maximum Force 0.004061 0.000450 NO RMS Force 0.001351 0.000300 NO Maximum Displacement 0.105616 0.001800 NO RMS Displacement 0.022684 0.001200 NO Predicted change in Energy=-4.309032D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016257 -1.395082 -0.656865 2 1 0 0.079349 -2.343364 -0.158807 3 6 0 1.121919 -0.624634 -0.836891 4 1 0 2.089900 -1.076572 -0.716145 5 1 0 1.096230 0.187874 -1.537559 6 6 0 -1.276841 -0.835713 -0.768982 7 1 0 -2.147489 -1.441550 -0.596365 8 1 0 -1.432445 -0.016824 -1.442721 9 6 0 -0.195937 1.126381 0.712808 10 1 0 -0.287597 2.064257 0.194808 11 6 0 1.064285 0.564986 0.842309 12 1 0 1.934075 1.172457 0.669936 13 1 0 1.209651 -0.236627 1.540635 14 6 0 -1.332684 0.360633 0.903613 15 1 0 -2.299080 0.803332 0.753051 16 1 0 -1.310438 -0.443510 1.613324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075379 0.000000 3 C 1.386161 2.121504 0.000000 4 H 2.130928 2.440840 1.075088 0.000000 5 H 2.125794 3.056496 1.073203 1.805803 0.000000 6 C 1.383668 2.117682 2.408986 3.375759 2.696276 7 H 2.132597 2.442034 3.378495 4.254764 3.750011 8 H 2.126677 3.057245 2.694668 3.749385 2.538719 9 C 2.875076 3.588123 2.684094 3.481372 2.759464 10 H 3.572954 4.436983 3.206442 4.043158 2.904632 11 C 2.693874 3.229680 2.058696 2.485030 2.409773 12 H 3.486610 4.060520 2.481867 2.646438 2.558207 13 H 2.770175 2.933262 2.410575 2.563864 3.109396 14 C 2.692696 3.230198 3.166257 4.050093 3.448013 15 H 3.468742 4.048470 4.033638 4.995570 4.141716 16 H 2.781035 2.946422 3.457271 4.170071 4.014818 6 7 8 9 10 6 C 0.000000 7 H 1.074645 0.000000 8 H 1.071782 1.804841 0.000000 9 C 2.685864 3.480913 2.735356 0.000000 10 H 3.212059 4.046707 2.884974 1.075331 0.000000 11 C 3.168452 4.051106 3.434171 1.385675 2.120061 12 H 4.051322 5.009562 4.148634 2.130941 2.440671 13 H 3.446140 4.158004 3.991165 2.125739 3.057298 14 C 2.057168 2.482278 2.378595 1.383824 2.120600 15 H 2.459274 2.623623 2.499025 2.128190 2.438777 16 H 2.414609 2.565046 3.088100 2.125465 3.057334 11 12 13 14 15 11 C 0.000000 12 H 1.074834 0.000000 13 H 1.073020 1.807878 0.000000 14 C 2.406445 3.374222 2.688119 0.000000 15 H 3.372981 4.250030 3.743394 1.073579 0.000000 16 H 2.692738 3.745423 2.529611 1.072768 1.808895 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412173 0.010444 0.282887 2 1 0 1.823023 0.014143 1.276682 3 6 0 0.984289 1.211693 -0.260582 4 1 0 1.292850 2.136141 0.193290 5 1 0 0.810294 1.273196 -1.317799 6 6 0 1.003744 -1.197208 -0.254980 7 1 0 1.321288 -2.118525 0.198015 8 1 0 0.802241 -1.265480 -1.305433 9 6 0 -1.405364 -0.010236 -0.289059 10 1 0 -1.795289 -0.010206 -1.291205 11 6 0 -1.006550 1.196344 0.263397 12 1 0 -1.325538 2.116928 -0.190518 13 1 0 -0.834475 1.255020 1.320903 14 6 0 -0.987937 -1.210027 0.259781 15 1 0 -1.270229 -2.132693 -0.210932 16 1 0 -0.826292 -1.274577 1.318335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5985089 3.9788628 2.4576380 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4178306630 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999061 -0.001037 -0.000211 0.043315 Ang= -4.97 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724608. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618747755 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019923 -0.002982183 -0.003893343 2 1 0.000164720 0.000230257 0.000849461 3 6 0.000519607 0.002579885 0.004072155 4 1 0.000232349 -0.000211307 -0.000531624 5 1 0.000516206 -0.000324781 -0.000815275 6 6 -0.000499723 0.002921993 0.004065469 7 1 -0.000132610 -0.000675096 -0.000480240 8 1 -0.000246771 -0.001150259 -0.003188889 9 6 0.000093950 0.002626089 0.005438406 10 1 -0.000155862 -0.000270481 -0.000870461 11 6 0.000373111 -0.002730452 -0.005327170 12 1 0.000418274 0.000119695 0.000606790 13 1 0.000612068 0.000643411 0.001230923 14 6 0.000011633 -0.001901241 -0.004026144 15 1 -0.001258579 0.000916314 0.001963695 16 1 -0.000668296 0.000208155 0.000906247 ------------------------------------------------------------------- Cartesian Forces: Max 0.005438406 RMS 0.001994468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001771599 RMS 0.000563037 Search for a saddle point. Step number 5 out of a maximum of 100 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 --- -0.04856 0.00682 0.01109 0.01354 0.01468 Eigenvalues --- 0.01625 0.01798 0.02229 0.02427 0.02618 Eigenvalues --- 0.02688 0.03111 0.03287 0.03920 0.04073 Eigenvalues --- 0.05317 0.05833 0.06405 0.06973 0.07072 Eigenvalues --- 0.07369 0.07549 0.09206 0.10891 0.13880 Eigenvalues --- 0.14052 0.14389 0.15943 0.31297 0.34677 Eigenvalues --- 0.35748 0.37259 0.38823 0.39019 0.39849 Eigenvalues --- 0.39999 0.40284 0.40361 0.40441 0.43536 Eigenvalues --- 0.48611 0.54446 Eigenvectors required to have negative eigenvalues: R6 R10 D19 D2 D5 1 0.48266 -0.46201 -0.18585 0.18011 0.17822 A14 D42 D8 D11 R3 1 -0.16190 -0.15751 0.15627 0.15067 0.13063 RFO step: Lambda0=5.219989661D-06 Lambda=-1.14244447D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01333408 RMS(Int)= 0.00043397 Iteration 2 RMS(Cart)= 0.00031819 RMS(Int)= 0.00027980 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00027980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03217 0.00021 0.00000 0.00067 0.00067 2.03284 R2 2.61947 0.00157 0.00000 0.00538 0.00538 2.62485 R3 2.61475 0.00177 0.00000 0.00904 0.00908 2.62383 R4 2.03162 0.00024 0.00000 0.00174 0.00174 2.03336 R5 2.02806 0.00030 0.00000 0.00166 0.00167 2.02973 R6 3.89037 -0.00139 0.00000 -0.07371 -0.07366 3.81671 R7 4.55381 -0.00003 0.00000 -0.03601 -0.03609 4.51773 R8 2.03079 0.00041 0.00000 0.00215 0.00215 2.03294 R9 2.02537 0.00048 0.00000 0.00460 0.00486 2.03024 R10 3.88748 -0.00075 0.00000 -0.06255 -0.06237 3.82511 R11 4.49489 0.00064 0.00000 0.03489 0.03463 4.52952 R12 4.72247 0.00142 0.00000 0.10111 0.10115 4.82362 R13 2.03208 0.00020 0.00000 0.00071 0.00071 2.03280 R14 2.61855 0.00157 0.00000 0.00570 0.00566 2.62421 R15 2.61505 0.00141 0.00000 0.00886 0.00885 2.62390 R16 2.03114 0.00031 0.00000 0.00203 0.00203 2.03317 R17 2.02771 0.00040 0.00000 0.00192 0.00192 2.02964 R18 2.02877 0.00082 0.00000 0.00356 0.00349 2.03226 R19 2.02724 0.00043 0.00000 0.00211 0.00211 2.02935 A1 2.06835 -0.00025 0.00000 -0.00478 -0.00509 2.06325 A2 2.06577 0.00009 0.00000 -0.00234 -0.00270 2.06308 A3 2.10928 -0.00004 0.00000 -0.00603 -0.00648 2.10280 A4 2.08410 -0.00006 0.00000 -0.00735 -0.00750 2.07660 A5 2.07823 0.00000 0.00000 -0.00218 -0.00253 2.07570 A6 1.76426 0.00019 0.00000 0.01345 0.01357 1.77783 A7 1.99669 -0.00044 0.00000 -0.01005 -0.01034 1.98636 A8 1.74824 0.00015 0.00000 0.00722 0.00719 1.75543 A9 2.09114 -0.00017 0.00000 -0.01231 -0.01278 2.07836 A10 2.08527 0.00016 0.00000 -0.00974 -0.01083 2.07444 A11 1.76598 0.00012 0.00000 0.01092 0.01087 1.77686 A12 1.99773 -0.00043 0.00000 -0.01129 -0.01241 1.98532 A13 1.74697 0.00020 0.00000 0.00784 0.00801 1.75498 A14 1.31684 -0.00042 0.00000 -0.04412 -0.04419 1.27265 A15 2.06678 -0.00001 0.00000 -0.00290 -0.00321 2.06357 A16 2.07034 -0.00033 0.00000 -0.00655 -0.00678 2.06356 A17 2.10599 0.00014 0.00000 -0.00322 -0.00371 2.10228 A18 1.75518 0.00039 0.00000 0.02393 0.02383 1.77902 A19 1.74480 0.00019 0.00000 0.01203 0.01208 1.75688 A20 1.66629 0.00036 0.00000 0.01489 0.01498 1.68127 A21 1.55396 0.00050 0.00000 0.02775 0.02775 1.58171 A22 1.49005 0.00009 0.00000 0.00354 0.00358 1.49362 A23 2.12236 0.00038 0.00000 0.01698 0.01685 2.13921 A24 2.08518 0.00005 0.00000 -0.00796 -0.00837 2.07681 A25 2.07910 -0.00011 0.00000 -0.00431 -0.00490 2.07420 A26 2.00090 -0.00043 0.00000 -0.01384 -0.01425 1.98665 A27 1.75931 0.00024 0.00000 0.01480 0.01473 1.77404 A28 1.72158 0.00045 0.00000 0.03519 0.03515 1.75674 A29 1.67237 0.00013 0.00000 0.01448 0.01473 1.68710 A30 1.55705 0.00046 0.00000 0.01761 0.01793 1.57498 A31 2.13473 0.00012 0.00000 0.00966 0.00936 2.14409 A32 2.08509 0.00013 0.00000 -0.00821 -0.00903 2.07607 A33 2.08171 -0.00010 0.00000 -0.00562 -0.00623 2.07548 A34 2.00485 -0.00045 0.00000 -0.01813 -0.01891 1.98594 D1 0.27315 0.00074 0.00000 0.04041 0.04031 0.31347 D2 2.87153 -0.00039 0.00000 -0.00199 -0.00204 2.86948 D3 -1.62012 0.00046 0.00000 0.02568 0.02566 -1.59445 D4 3.11061 0.00002 0.00000 -0.00894 -0.00893 3.10168 D5 -0.57420 -0.00112 0.00000 -0.05135 -0.05128 -0.62549 D6 1.21734 -0.00027 0.00000 -0.02367 -0.02358 1.19376 D7 -0.27094 -0.00069 0.00000 -0.04509 -0.04498 -0.31593 D8 -2.90126 0.00040 0.00000 0.03072 0.03061 -2.87064 D9 1.62473 -0.00044 0.00000 -0.03313 -0.03319 1.59154 D10 -3.10884 0.00009 0.00000 0.00461 0.00466 -3.10418 D11 0.54403 0.00119 0.00000 0.08042 0.08026 0.62429 D12 -1.21316 0.00034 0.00000 0.01657 0.01645 -1.19671 D13 -0.97083 0.00018 0.00000 0.01308 0.01316 -0.95767 D14 -3.11319 -0.00007 0.00000 0.00970 0.00967 -3.10352 D15 1.14123 0.00025 0.00000 0.01805 0.01819 1.15942 D16 -3.11624 0.00013 0.00000 0.01388 0.01393 -3.10231 D17 1.02459 -0.00012 0.00000 0.01049 0.01043 1.03502 D18 -1.00418 0.00020 0.00000 0.01885 0.01895 -0.98523 D19 -2.20760 -0.00052 0.00000 -0.03622 -0.03623 -2.24383 D20 1.41921 0.00045 0.00000 0.03604 0.03566 1.45487 D21 0.96355 -0.00027 0.00000 0.00019 0.00019 0.96375 D22 3.09949 0.00009 0.00000 0.00726 0.00746 3.10695 D23 -1.15388 -0.00026 0.00000 -0.00156 -0.00133 -1.15522 D24 3.11668 -0.00035 0.00000 -0.00652 -0.00688 3.10979 D25 -1.03058 0.00001 0.00000 0.00055 0.00039 -1.03019 D26 0.99924 -0.00034 0.00000 -0.00827 -0.00841 0.99082 D27 -2.16185 -0.00041 0.00000 -0.01222 -0.01225 -2.17411 D28 -1.60111 0.00020 0.00000 0.00922 0.00926 -1.59185 D29 -1.18599 0.00032 0.00000 0.01593 0.01610 -1.16989 D30 0.28244 0.00071 0.00000 0.03641 0.03627 0.31871 D31 2.89464 -0.00043 0.00000 -0.02174 -0.02163 2.87301 D32 1.23605 -0.00058 0.00000 -0.03875 -0.03870 1.19735 D33 1.65117 -0.00047 0.00000 -0.03204 -0.03187 1.61931 D34 3.11961 -0.00008 0.00000 -0.01155 -0.01169 3.10791 D35 -0.55138 -0.00122 0.00000 -0.06970 -0.06959 -0.62097 D36 1.60339 -0.00003 0.00000 -0.01223 -0.01235 1.59104 D37 1.18072 -0.00018 0.00000 -0.00931 -0.00908 1.17163 D38 -0.25479 -0.00078 0.00000 -0.06120 -0.06097 -0.31576 D39 -2.88176 0.00024 0.00000 0.01237 0.01226 -2.86950 D40 -1.23316 0.00070 0.00000 0.03521 0.03500 -1.19816 D41 -1.65584 0.00055 0.00000 0.03813 0.03827 -1.61757 D42 -3.09134 -0.00005 0.00000 -0.01376 -0.01362 -3.10496 D43 0.56487 0.00097 0.00000 0.05981 0.05961 0.62449 Item Value Threshold Converged? Maximum Force 0.001772 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.058280 0.001800 NO RMS Displacement 0.013327 0.001200 NO Predicted change in Energy=-6.093741D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017393 -1.392299 -0.661217 2 1 0 0.075424 -2.331476 -0.144947 3 6 0 1.123195 -0.616229 -0.822851 4 1 0 2.088334 -1.076798 -0.703767 5 1 0 1.109987 0.183878 -1.539313 6 6 0 -1.278558 -0.820152 -0.761043 7 1 0 -2.146084 -1.434943 -0.597500 8 1 0 -1.435212 -0.031472 -1.473562 9 6 0 -0.196718 1.125065 0.724069 10 1 0 -0.292210 2.063132 0.206323 11 6 0 1.065436 0.554304 0.822072 12 1 0 1.931135 1.171630 0.657589 13 1 0 1.223688 -0.234107 1.534058 14 6 0 -1.335300 0.348069 0.891009 15 1 0 -2.300700 0.807847 0.776325 16 1 0 -1.318380 -0.450408 1.608904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075734 0.000000 3 C 1.389011 2.121191 0.000000 4 H 2.129657 2.436863 1.076010 0.000000 5 H 2.127527 3.056400 1.074087 1.801278 0.000000 6 C 1.388472 2.120599 2.411187 3.377145 2.705352 7 H 2.130071 2.437965 3.377759 4.250865 3.756274 8 H 2.126492 3.055693 2.703851 3.755086 2.555140 9 C 2.878940 3.574482 2.677169 3.479709 2.777807 10 H 3.573255 4.423926 3.200241 4.044058 2.923182 11 C 2.676179 3.200465 2.019716 2.456623 2.390678 12 H 3.479906 4.044685 2.457826 2.633141 2.544861 13 H 2.775054 2.921733 2.389798 2.542754 3.103747 14 C 2.678651 3.200517 3.148235 4.036685 3.451500 15 H 3.481474 4.043520 4.038367 5.000617 4.169449 16 H 2.780858 2.925251 3.449958 4.164914 4.026233 6 7 8 9 10 6 C 0.000000 7 H 1.075785 0.000000 8 H 1.074356 1.800709 0.000000 9 C 2.675781 3.478536 2.775073 0.000000 10 H 3.197187 4.039741 2.918190 1.075709 0.000000 11 C 3.144789 4.035611 3.444752 1.388670 2.121064 12 H 4.035077 4.999319 4.161917 2.129400 2.437556 13 H 3.445602 4.164242 4.019526 2.126259 3.055835 14 C 2.024163 2.460115 2.396921 1.388510 2.120913 15 H 2.461434 2.634656 2.552551 2.128403 2.436118 16 H 2.398946 2.553942 3.112997 2.126775 3.055837 11 12 13 14 15 11 C 0.000000 12 H 1.075909 0.000000 13 H 1.074038 1.801326 0.000000 14 C 2.410565 3.376734 2.702010 0.000000 15 H 3.375981 4.249101 3.752484 1.075428 0.000000 16 H 2.703910 3.754378 2.552351 1.073883 1.800374 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412582 -0.022715 0.278108 2 1 0 1.804647 -0.030621 1.279819 3 6 0 0.996717 1.190722 -0.254789 4 1 0 1.334169 2.104170 0.202962 5 1 0 0.844540 1.267588 -1.315259 6 6 0 0.958496 -1.220160 -0.258351 7 1 0 1.267463 -2.146162 0.193727 8 1 0 0.803299 -1.287215 -1.319322 9 6 0 -1.411585 0.021651 -0.279040 10 1 0 -1.802027 0.026811 -1.281376 11 6 0 -0.957325 1.220245 0.255212 12 1 0 -1.267742 2.144692 -0.199342 13 1 0 -0.801889 1.288925 1.315722 14 6 0 -0.998292 -1.189969 0.258665 15 1 0 -1.337980 -2.103827 -0.195229 16 1 0 -0.848040 -1.263005 1.319474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5946494 4.0307544 2.4720804 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7835986259 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 -0.000082 -0.000989 0.011657 Ang= -1.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619314990 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000257702 -0.000264201 0.000055775 2 1 0.000039802 -0.000042807 0.000078302 3 6 0.000559570 0.000450365 0.000282985 4 1 0.000019392 0.000020874 -0.000056337 5 1 -0.000072994 -0.000007392 -0.000179192 6 6 -0.000489189 -0.000100497 -0.000267868 7 1 -0.000059700 -0.000156488 0.000151544 8 1 0.000023116 0.000159051 0.000285634 9 6 -0.000312223 0.000145470 0.000223728 10 1 -0.000017744 0.000076483 -0.000025039 11 6 0.000800737 -0.000342257 -0.000116315 12 1 0.000115557 -0.000067282 -0.000120423 13 1 0.000064015 0.000025486 0.000264339 14 6 -0.000072150 0.000542475 -0.000164149 15 1 -0.000468480 0.000031445 -0.000254472 16 1 0.000127992 -0.000470724 -0.000158510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800737 RMS 0.000257999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000866360 RMS 0.000164769 Search for a saddle point. Step number 6 out of a maximum of 100 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 --- -0.04814 0.00704 0.01107 0.01357 0.01568 Eigenvalues --- 0.01628 0.01793 0.02214 0.02403 0.02621 Eigenvalues --- 0.02675 0.03096 0.03268 0.03902 0.04057 Eigenvalues --- 0.05280 0.05775 0.06363 0.06939 0.07007 Eigenvalues --- 0.07284 0.07511 0.09109 0.10800 0.13592 Eigenvalues --- 0.13873 0.14194 0.15817 0.31185 0.34457 Eigenvalues --- 0.35625 0.37172 0.38806 0.39018 0.39848 Eigenvalues --- 0.39998 0.40283 0.40359 0.40440 0.43485 Eigenvalues --- 0.48593 0.54499 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D19 D2 1 -0.49001 0.45776 -0.18149 0.18115 -0.17987 A14 D42 D8 D11 R3 1 0.15730 0.15416 -0.15354 -0.14323 -0.13059 RFO step: Lambda0=3.278721337D-06 Lambda=-1.42811187D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00200933 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03284 0.00008 0.00000 0.00020 0.00020 2.03305 R2 2.62485 0.00068 0.00000 -0.00013 -0.00013 2.62472 R3 2.62383 0.00039 0.00000 0.00197 0.00197 2.62580 R4 2.03336 0.00000 0.00000 -0.00005 -0.00005 2.03331 R5 2.02973 0.00005 0.00000 0.00024 0.00024 2.02997 R6 3.81671 -0.00021 0.00000 0.00451 0.00451 3.82122 R7 4.51773 0.00010 0.00000 0.00525 0.00525 4.52298 R8 2.03294 0.00016 0.00000 0.00035 0.00035 2.03329 R9 2.03024 0.00008 0.00000 -0.00002 -0.00002 2.03022 R10 3.82511 -0.00003 0.00000 -0.00794 -0.00794 3.81717 R11 4.52952 -0.00011 0.00000 -0.00760 -0.00760 4.52192 R12 4.82362 -0.00011 0.00000 -0.00972 -0.00972 4.81391 R13 2.03280 0.00008 0.00000 0.00022 0.00022 2.03302 R14 2.62421 0.00087 0.00000 0.00037 0.00037 2.62458 R15 2.62390 0.00041 0.00000 0.00189 0.00189 2.62579 R16 2.03317 0.00007 0.00000 0.00015 0.00015 2.03332 R17 2.02964 0.00017 0.00000 0.00043 0.00043 2.03007 R18 2.03226 0.00048 0.00000 0.00119 0.00119 2.03345 R19 2.02935 0.00025 0.00000 0.00058 0.00058 2.02993 A1 2.06325 -0.00010 0.00000 -0.00029 -0.00029 2.06297 A2 2.06308 0.00000 0.00000 -0.00035 -0.00035 2.06272 A3 2.10280 0.00011 0.00000 0.00021 0.00020 2.10301 A4 2.07660 0.00005 0.00000 0.00069 0.00070 2.07729 A5 2.07570 -0.00012 0.00000 -0.00101 -0.00101 2.07469 A6 1.77783 0.00004 0.00000 -0.00042 -0.00042 1.77741 A7 1.98636 0.00000 0.00000 0.00041 0.00041 1.98676 A8 1.75543 -0.00007 0.00000 -0.00038 -0.00038 1.75505 A9 2.07836 -0.00001 0.00000 -0.00145 -0.00145 2.07692 A10 2.07444 0.00001 0.00000 -0.00005 -0.00005 2.07439 A11 1.77686 -0.00008 0.00000 0.00103 0.00103 1.77788 A12 1.98532 0.00007 0.00000 0.00129 0.00129 1.98661 A13 1.75498 0.00005 0.00000 -0.00033 -0.00033 1.75465 A14 1.27265 0.00009 0.00000 0.00049 0.00049 1.27315 A15 2.06357 -0.00002 0.00000 -0.00012 -0.00012 2.06345 A16 2.06356 -0.00011 0.00000 -0.00085 -0.00085 2.06270 A17 2.10228 0.00012 0.00000 0.00067 0.00067 2.10295 A18 1.77902 -0.00012 0.00000 -0.00187 -0.00187 1.77714 A19 1.75688 -0.00004 0.00000 -0.00209 -0.00209 1.75479 A20 1.68127 0.00011 0.00000 0.00111 0.00111 1.68238 A21 1.58171 -0.00010 0.00000 -0.00229 -0.00229 1.57943 A22 1.49362 -0.00001 0.00000 -0.00089 -0.00089 1.49273 A23 2.13921 0.00011 0.00000 0.00068 0.00068 2.13989 A24 2.07681 0.00012 0.00000 0.00129 0.00129 2.07810 A25 2.07420 -0.00004 0.00000 0.00041 0.00041 2.07461 A26 1.98665 -0.00005 0.00000 -0.00008 -0.00008 1.98657 A27 1.77404 0.00008 0.00000 0.00283 0.00283 1.77687 A28 1.75674 -0.00010 0.00000 -0.00083 -0.00083 1.75590 A29 1.68710 -0.00024 0.00000 -0.00275 -0.00276 1.68434 A30 1.57498 0.00010 0.00000 0.00332 0.00332 1.57830 A31 2.14409 -0.00020 0.00000 -0.00205 -0.00205 2.14204 A32 2.07607 0.00017 0.00000 0.00080 0.00080 2.07687 A33 2.07548 -0.00008 0.00000 -0.00071 -0.00071 2.07477 A34 1.98594 0.00005 0.00000 0.00020 0.00020 1.98614 D1 0.31347 0.00006 0.00000 0.00120 0.00120 0.31467 D2 2.86948 -0.00006 0.00000 0.00150 0.00150 2.87099 D3 -1.59445 0.00010 0.00000 0.00165 0.00165 -1.59281 D4 3.10168 0.00009 0.00000 -0.00024 -0.00024 3.10144 D5 -0.62549 -0.00003 0.00000 0.00006 0.00006 -0.62543 D6 1.19376 0.00013 0.00000 0.00021 0.00021 1.19397 D7 -0.31593 0.00005 0.00000 -0.00010 -0.00010 -0.31603 D8 -2.87064 -0.00008 0.00000 -0.00014 -0.00014 -2.87078 D9 1.59154 0.00006 0.00000 -0.00042 -0.00042 1.59112 D10 -3.10418 0.00004 0.00000 0.00133 0.00133 -3.10285 D11 0.62429 -0.00009 0.00000 0.00129 0.00129 0.62558 D12 -1.19671 0.00005 0.00000 0.00101 0.00101 -1.19570 D13 -0.95767 0.00007 0.00000 -0.00108 -0.00108 -0.95875 D14 -3.10352 0.00000 0.00000 -0.00102 -0.00103 -3.10454 D15 1.15942 0.00004 0.00000 -0.00079 -0.00079 1.15863 D16 -3.10231 0.00003 0.00000 -0.00155 -0.00154 -3.10386 D17 1.03502 -0.00004 0.00000 -0.00149 -0.00149 1.03354 D18 -0.98523 0.00000 0.00000 -0.00125 -0.00125 -0.98648 D19 -2.24383 0.00002 0.00000 -0.00172 -0.00172 -2.24555 D20 1.45487 -0.00008 0.00000 -0.00090 -0.00090 1.45396 D21 0.96375 -0.00015 0.00000 -0.00266 -0.00266 0.96109 D22 3.10695 0.00003 0.00000 -0.00109 -0.00109 3.10586 D23 -1.15522 0.00000 0.00000 -0.00180 -0.00180 -1.15702 D24 3.10979 -0.00017 0.00000 -0.00399 -0.00399 3.10581 D25 -1.03019 0.00000 0.00000 -0.00241 -0.00241 -1.03261 D26 0.99082 -0.00003 0.00000 -0.00312 -0.00312 0.98771 D27 -2.17411 0.00010 0.00000 -0.00075 -0.00075 -2.17485 D28 -1.59185 -0.00001 0.00000 -0.00065 -0.00065 -1.59250 D29 -1.16989 -0.00002 0.00000 -0.00156 -0.00156 -1.17145 D30 0.31871 -0.00009 0.00000 -0.00390 -0.00390 0.31481 D31 2.87301 -0.00006 0.00000 -0.00096 -0.00096 2.87206 D32 1.19735 -0.00007 0.00000 -0.00179 -0.00179 1.19556 D33 1.61931 -0.00007 0.00000 -0.00270 -0.00270 1.61661 D34 3.10791 -0.00014 0.00000 -0.00504 -0.00504 3.10287 D35 -0.62097 -0.00011 0.00000 -0.00210 -0.00210 -0.62307 D36 1.59104 0.00005 0.00000 0.00027 0.00027 1.59131 D37 1.17163 -0.00001 0.00000 -0.00105 -0.00105 1.17059 D38 -0.31576 0.00005 0.00000 -0.00092 -0.00092 -0.31667 D39 -2.86950 -0.00022 0.00000 -0.00152 -0.00152 -2.87101 D40 -1.19816 0.00008 0.00000 0.00126 0.00126 -1.19690 D41 -1.61757 0.00003 0.00000 -0.00005 -0.00005 -1.61762 D42 -3.10496 0.00008 0.00000 0.00008 0.00008 -3.10488 D43 0.62449 -0.00019 0.00000 -0.00052 -0.00052 0.62397 Item Value Threshold Converged? Maximum Force 0.000866 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.007917 0.001800 NO RMS Displacement 0.002009 0.001200 NO Predicted change in Energy=-5.500761D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017275 -1.392010 -0.661103 2 1 0 0.076052 -2.330802 -0.144000 3 6 0 1.123145 -0.615994 -0.823586 4 1 0 2.088676 -1.075955 -0.705574 5 1 0 1.108225 0.184264 -1.540033 6 6 0 -1.279567 -0.819566 -0.759466 7 1 0 -2.146032 -1.435587 -0.593744 8 1 0 -1.437323 -0.031469 -1.472372 9 6 0 -0.195778 1.125218 0.724727 10 1 0 -0.290638 2.063709 0.207386 11 6 0 1.066562 0.554650 0.824225 12 1 0 1.933131 1.170447 0.658078 13 1 0 1.224654 -0.233780 1.536566 14 6 0 -1.335764 0.347736 0.888105 15 1 0 -2.301726 0.807506 0.772227 16 1 0 -1.319697 -0.452325 1.604714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075842 0.000000 3 C 1.388943 2.121040 0.000000 4 H 2.130000 2.437348 1.075983 0.000000 5 H 2.126949 3.056116 1.074212 1.801599 0.000000 6 C 1.389514 2.121399 2.412173 3.378416 2.705274 7 H 2.130268 2.437486 3.378177 4.251422 3.756270 8 H 2.127385 3.056437 2.705289 3.756541 2.555569 9 C 2.879032 3.573885 2.677434 3.479892 2.777581 10 H 3.573653 4.423761 3.200390 4.043775 2.922773 11 C 2.677759 3.200689 2.022101 2.458429 2.393457 12 H 3.480015 4.043614 2.458206 2.632500 2.546510 13 H 2.777343 2.922515 2.393054 2.546170 3.107052 14 C 2.676785 3.198911 3.147205 4.036520 3.449008 15 H 3.480089 4.042558 4.037662 5.000694 4.166862 16 H 2.777272 2.921437 3.448320 4.164535 4.023616 6 7 8 9 10 6 C 0.000000 7 H 1.075968 0.000000 8 H 1.074345 1.801611 0.000000 9 C 2.675745 3.478445 2.776077 0.000000 10 H 3.197820 4.040961 2.919973 1.075828 0.000000 11 C 3.146565 4.036390 3.447802 1.388867 2.121260 12 H 4.036211 4.999803 4.164538 2.130432 2.438481 13 H 3.447612 4.164623 4.022531 2.126872 3.056352 14 C 2.019961 2.456146 2.392898 1.389510 2.121374 15 H 2.457285 2.630890 2.547409 2.130308 2.437532 16 H 2.392869 2.546144 3.107960 2.127490 3.056455 11 12 13 14 15 11 C 0.000000 12 H 1.075988 0.000000 13 H 1.074264 1.801536 0.000000 14 C 2.412067 3.378674 2.704516 0.000000 15 H 3.378166 4.251913 3.755509 1.076057 0.000000 16 H 2.705069 3.756381 2.554629 1.074190 1.801274 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412674 -0.005733 0.277793 2 1 0 1.804174 -0.008015 1.279870 3 6 0 0.982893 1.202288 -0.256188 4 1 0 1.309777 2.120355 0.199928 5 1 0 0.829416 1.275184 -1.316877 6 6 0 0.971546 -1.209858 -0.257218 7 1 0 1.291180 -2.131026 0.197743 8 1 0 0.817615 -1.280358 -1.318139 9 6 0 -1.412117 0.005590 -0.278314 10 1 0 -1.803315 0.006325 -1.280496 11 6 0 -0.973152 1.209903 0.256375 12 1 0 -1.292336 2.131164 -0.198762 13 1 0 -0.818585 1.280721 1.317100 14 6 0 -0.981767 -1.202149 0.257320 15 1 0 -1.309896 -2.120712 -0.197070 16 1 0 -0.828485 -1.273889 1.318094 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910095 4.0326642 2.4715771 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7534975610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000138 -0.000110 -0.005937 Ang= 0.68 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322551 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114218 0.000014717 0.000089485 2 1 -0.000000147 -0.000004642 0.000008591 3 6 -0.000037221 -0.000229769 -0.000251010 4 1 0.000003688 0.000017380 0.000011283 5 1 0.000023462 0.000070114 0.000061578 6 6 -0.000145442 0.000189829 0.000240779 7 1 -0.000019053 -0.000031951 -0.000070370 8 1 -0.000019153 -0.000042487 0.000058725 9 6 0.000105260 0.000061633 0.000148503 10 1 0.000027947 0.000008232 -0.000003209 11 6 -0.000000199 0.000081939 0.000164410 12 1 -0.000049800 0.000026872 -0.000033020 13 1 0.000012447 0.000001229 -0.000045518 14 6 -0.000090959 -0.000101658 -0.000367273 15 1 0.000036241 -0.000021794 -0.000041934 16 1 0.000038711 -0.000039643 0.000028980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367273 RMS 0.000103519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148479 RMS 0.000039053 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06029 0.00665 0.01107 0.01317 0.01554 Eigenvalues --- 0.01647 0.01795 0.02218 0.02451 0.02659 Eigenvalues --- 0.02791 0.03058 0.03299 0.03881 0.03960 Eigenvalues --- 0.05228 0.05797 0.06316 0.06945 0.07002 Eigenvalues --- 0.07276 0.07465 0.09101 0.10755 0.13586 Eigenvalues --- 0.13867 0.14208 0.15820 0.31191 0.34449 Eigenvalues --- 0.35626 0.37180 0.38806 0.39018 0.39837 Eigenvalues --- 0.39991 0.40283 0.40349 0.40441 0.43479 Eigenvalues --- 0.48591 0.54419 Eigenvectors required to have negative eigenvalues: R6 R10 D2 D5 D19 1 -0.48796 0.47915 -0.18922 -0.18885 0.17617 R11 D8 A14 D11 R3 1 0.15363 -0.15004 0.14582 -0.14258 -0.13619 RFO step: Lambda0=1.452410861D-06 Lambda=-1.45213551D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117680 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00001 0.00000 0.00004 0.00004 2.03308 R2 2.62472 -0.00001 0.00000 0.00063 0.00063 2.62535 R3 2.62580 0.00011 0.00000 -0.00058 -0.00058 2.62522 R4 2.03331 0.00000 0.00000 0.00001 0.00001 2.03332 R5 2.02997 0.00002 0.00000 0.00008 0.00008 2.03005 R6 3.82122 0.00013 0.00000 -0.00300 -0.00300 3.81821 R7 4.52298 0.00000 0.00000 -0.00200 -0.00200 4.52098 R8 2.03329 0.00002 0.00000 0.00006 0.00006 2.03335 R9 2.03022 -0.00002 0.00000 -0.00018 -0.00018 2.03004 R10 3.81717 -0.00015 0.00000 0.00158 0.00158 3.81875 R11 4.52192 -0.00005 0.00000 -0.00109 -0.00109 4.52083 R12 4.81391 -0.00007 0.00000 -0.00342 -0.00342 4.81048 R13 2.03302 0.00001 0.00000 0.00000 0.00000 2.03303 R14 2.62458 -0.00004 0.00000 0.00078 0.00078 2.62536 R15 2.62579 0.00009 0.00000 -0.00056 -0.00056 2.62524 R16 2.03332 -0.00002 0.00000 -0.00005 -0.00005 2.03328 R17 2.03007 -0.00003 0.00000 -0.00011 -0.00011 2.02996 R18 2.03345 0.00000 0.00000 -0.00003 -0.00003 2.03342 R19 2.02993 0.00005 0.00000 0.00009 0.00009 2.03001 A1 2.06297 -0.00001 0.00000 -0.00026 -0.00026 2.06270 A2 2.06272 0.00000 0.00000 0.00024 0.00024 2.06297 A3 2.10301 0.00001 0.00000 0.00021 0.00021 2.10322 A4 2.07729 0.00001 0.00000 -0.00017 -0.00017 2.07713 A5 2.07469 0.00009 0.00000 0.00056 0.00056 2.07526 A6 1.77741 -0.00003 0.00000 -0.00029 -0.00030 1.77711 A7 1.98676 -0.00004 0.00000 -0.00036 -0.00036 1.98640 A8 1.75505 0.00000 0.00000 -0.00013 -0.00013 1.75492 A9 2.07692 0.00001 0.00000 0.00017 0.00017 2.07708 A10 2.07439 -0.00004 0.00000 0.00021 0.00021 2.07460 A11 1.77788 -0.00001 0.00000 -0.00026 -0.00026 1.77762 A12 1.98661 -0.00002 0.00000 -0.00017 -0.00017 1.98644 A13 1.75465 0.00003 0.00000 0.00128 0.00128 1.75593 A14 1.27315 -0.00005 0.00000 0.00172 0.00172 1.27487 A15 2.06345 -0.00002 0.00000 -0.00052 -0.00052 2.06293 A16 2.06270 0.00001 0.00000 0.00024 0.00024 2.06294 A17 2.10295 0.00000 0.00000 -0.00022 -0.00022 2.10273 A18 1.77714 -0.00001 0.00000 0.00078 0.00078 1.77793 A19 1.75479 0.00003 0.00000 0.00023 0.00023 1.75502 A20 1.68238 -0.00003 0.00000 0.00112 0.00112 1.68350 A21 1.57943 0.00000 0.00000 0.00018 0.00018 1.57961 A22 1.49273 0.00000 0.00000 0.00022 0.00022 1.49295 A23 2.13989 -0.00003 0.00000 0.00138 0.00138 2.14128 A24 2.07810 -0.00004 0.00000 -0.00102 -0.00102 2.07708 A25 2.07461 0.00003 0.00000 -0.00019 -0.00019 2.07442 A26 1.98657 0.00002 0.00000 0.00005 0.00004 1.98662 A27 1.77687 0.00007 0.00000 0.00112 0.00112 1.77799 A28 1.75590 -0.00001 0.00000 -0.00065 -0.00065 1.75525 A29 1.68434 -0.00002 0.00000 -0.00144 -0.00144 1.68291 A30 1.57830 0.00007 0.00000 0.00174 0.00174 1.58004 A31 2.14204 -0.00002 0.00000 -0.00139 -0.00139 2.14065 A32 2.07687 0.00000 0.00000 0.00023 0.00023 2.07710 A33 2.07477 -0.00005 0.00000 -0.00020 -0.00020 2.07458 A34 1.98614 0.00002 0.00000 0.00046 0.00046 1.98660 D1 0.31467 -0.00003 0.00000 0.00045 0.00045 0.31512 D2 2.87099 0.00007 0.00000 0.00040 0.00040 2.87139 D3 -1.59281 -0.00001 0.00000 0.00087 0.00087 -1.59193 D4 3.10144 -0.00001 0.00000 0.00111 0.00111 3.10255 D5 -0.62543 0.00009 0.00000 0.00107 0.00107 -0.62436 D6 1.19397 0.00001 0.00000 0.00153 0.00153 1.19550 D7 -0.31603 -0.00003 0.00000 -0.00002 -0.00001 -0.31604 D8 -2.87078 0.00005 0.00000 -0.00034 -0.00034 -2.87112 D9 1.59112 0.00001 0.00000 0.00144 0.00144 1.59255 D10 -3.10285 -0.00004 0.00000 -0.00058 -0.00058 -3.10342 D11 0.62558 0.00003 0.00000 -0.00090 -0.00090 0.62468 D12 -1.19570 -0.00001 0.00000 0.00088 0.00088 -1.19483 D13 -0.95875 -0.00002 0.00000 -0.00172 -0.00173 -0.96047 D14 -3.10454 0.00002 0.00000 -0.00098 -0.00098 -3.10553 D15 1.15863 0.00001 0.00000 -0.00137 -0.00137 1.15726 D16 -3.10386 -0.00002 0.00000 -0.00139 -0.00139 -3.10525 D17 1.03354 0.00002 0.00000 -0.00065 -0.00065 1.03289 D18 -0.98648 0.00001 0.00000 -0.00104 -0.00104 -0.98751 D19 -2.24555 -0.00002 0.00000 0.00140 0.00140 -2.24415 D20 1.45396 0.00004 0.00000 0.00099 0.00099 1.45495 D21 0.96109 -0.00004 0.00000 -0.00226 -0.00226 0.95883 D22 3.10586 -0.00002 0.00000 -0.00186 -0.00186 3.10400 D23 -1.15702 0.00000 0.00000 -0.00189 -0.00189 -1.15891 D24 3.10581 -0.00002 0.00000 -0.00170 -0.00170 3.10411 D25 -1.03261 0.00000 0.00000 -0.00130 -0.00130 -1.03390 D26 0.98771 0.00002 0.00000 -0.00133 -0.00133 0.98637 D27 -2.17485 0.00001 0.00000 -0.00118 -0.00118 -2.17603 D28 -1.59250 -0.00003 0.00000 0.00101 0.00101 -1.59149 D29 -1.17145 -0.00002 0.00000 0.00100 0.00100 -1.17046 D30 0.31481 -0.00002 0.00000 0.00139 0.00139 0.31620 D31 2.87206 0.00000 0.00000 -0.00075 -0.00075 2.87131 D32 1.19556 -0.00005 0.00000 -0.00052 -0.00052 1.19504 D33 1.61661 -0.00003 0.00000 -0.00053 -0.00053 1.61607 D34 3.10287 -0.00003 0.00000 -0.00014 -0.00015 3.10273 D35 -0.62307 -0.00001 0.00000 -0.00228 -0.00228 -0.62534 D36 1.59131 -0.00001 0.00000 0.00109 0.00109 1.59240 D37 1.17059 -0.00001 0.00000 0.00056 0.00056 1.17114 D38 -0.31667 -0.00004 0.00000 0.00105 0.00105 -0.31562 D39 -2.87101 0.00000 0.00000 0.00000 0.00000 -2.87101 D40 -1.19690 0.00001 0.00000 0.00277 0.00277 -1.19413 D41 -1.61762 0.00001 0.00000 0.00224 0.00224 -1.61538 D42 -3.10488 -0.00001 0.00000 0.00273 0.00273 -3.10215 D43 0.62397 0.00002 0.00000 0.00168 0.00168 0.62565 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.003866 0.001800 NO RMS Displacement 0.001177 0.001200 YES Predicted change in Energy= 1.455734D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017274 -1.391943 -0.660637 2 1 0 0.077186 -2.330636 -0.143523 3 6 0 1.122833 -0.614983 -0.823681 4 1 0 2.088653 -1.074554 -0.706477 5 1 0 1.107507 0.185666 -1.539747 6 6 0 -1.279840 -0.820878 -0.759137 7 1 0 -2.145845 -1.437632 -0.593522 8 1 0 -1.438424 -0.032806 -1.471745 9 6 0 -0.195437 1.125535 0.725476 10 1 0 -0.289029 2.064293 0.208382 11 6 0 1.066680 0.553277 0.823887 12 1 0 1.933212 1.169247 0.658360 13 1 0 1.224348 -0.235020 1.536383 14 6 0 -1.335821 0.348919 0.887694 15 1 0 -2.301468 0.808919 0.770290 16 1 0 -1.320638 -0.451361 1.604148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075860 0.000000 3 C 1.389278 2.121192 0.000000 4 H 2.130203 2.437346 1.075988 0.000000 5 H 2.127631 3.056596 1.074255 1.801428 0.000000 6 C 1.389205 2.121290 2.412343 3.378442 2.705903 7 H 2.130119 2.437586 3.378459 4.251536 3.756959 8 H 2.127162 3.056349 2.705357 3.756480 2.556192 9 C 2.879365 3.574157 2.677149 3.479648 2.777094 10 H 3.574158 4.424178 3.199536 4.042610 2.921559 11 C 2.676312 3.198740 2.020512 2.456884 2.392399 12 H 3.479057 4.041909 2.456957 2.630890 2.545760 13 H 2.776146 2.920560 2.392609 2.546028 3.106960 14 C 2.677030 3.200001 3.146886 4.036666 3.448038 15 H 3.479783 4.043496 4.036593 5.000147 4.164832 16 H 2.777175 2.922318 3.448431 4.165408 4.023154 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074252 1.801460 0.000000 9 C 2.677411 3.480470 2.777507 0.000000 10 H 3.200314 4.044044 2.922628 1.075831 0.000000 11 C 3.146494 4.036470 3.448038 1.389282 2.121311 12 H 4.036533 5.000174 4.165358 2.130156 2.437610 13 H 3.447260 4.164250 4.022446 2.127080 3.056262 14 C 2.020795 2.458029 2.392319 1.389216 2.121260 15 H 2.457461 2.632717 2.545598 2.130169 2.437542 16 H 2.392347 2.546262 3.106473 2.127144 3.056287 11 12 13 14 15 11 C 0.000000 12 H 1.075963 0.000000 13 H 1.074207 1.801493 0.000000 14 C 2.412020 3.378181 2.704856 0.000000 15 H 3.378261 4.251457 3.756073 1.076039 0.000000 16 H 2.705068 3.756119 2.555064 1.074236 1.801569 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412430 -0.001858 0.277757 2 1 0 1.804112 -0.001934 1.279785 3 6 0 0.978868 1.204769 -0.257191 4 1 0 1.303569 2.124067 0.198012 5 1 0 0.824413 1.276864 -1.317838 6 6 0 0.975615 -1.207572 -0.256411 7 1 0 1.298507 -2.127466 0.198906 8 1 0 0.821447 -1.279326 -1.317119 9 6 0 -1.412849 0.002105 -0.277695 10 1 0 -1.804550 0.003051 -1.279683 11 6 0 -0.975085 1.207271 0.257133 12 1 0 -1.297407 2.127621 -0.197577 13 1 0 -0.820719 1.278097 1.317829 14 6 0 -0.979033 -1.204746 0.256381 15 1 0 -1.303928 -2.123830 -0.199235 16 1 0 -0.825118 -1.276962 1.317078 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911205 4.0329658 2.4715404 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7563795331 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000007 -0.000088 -0.001331 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322245 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020104 0.000001325 -0.000049689 2 1 -0.000009536 0.000005174 -0.000007973 3 6 0.000026231 0.000050904 0.000140098 4 1 -0.000003807 -0.000022468 -0.000015954 5 1 -0.000044946 -0.000030067 -0.000003853 6 6 0.000004522 0.000023846 -0.000071383 7 1 0.000002301 0.000027332 0.000053805 8 1 -0.000002238 -0.000002549 0.000005719 9 6 -0.000003697 -0.000083072 -0.000120592 10 1 0.000001050 0.000016012 0.000003243 11 6 0.000039357 0.000058339 0.000000111 12 1 0.000024927 0.000010792 0.000011469 13 1 0.000034421 -0.000031675 -0.000003314 14 6 -0.000095649 0.000009884 0.000053211 15 1 0.000025694 -0.000024967 0.000009907 16 1 -0.000018734 -0.000008810 -0.000004806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140098 RMS 0.000041510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058692 RMS 0.000020437 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06128 0.00477 0.01111 0.01250 0.01567 Eigenvalues --- 0.01646 0.01819 0.02261 0.02469 0.02694 Eigenvalues --- 0.02929 0.03238 0.03419 0.03924 0.03928 Eigenvalues --- 0.05236 0.05812 0.06367 0.06945 0.07005 Eigenvalues --- 0.07344 0.07458 0.09105 0.10875 0.13577 Eigenvalues --- 0.13873 0.14218 0.15880 0.31199 0.34457 Eigenvalues --- 0.35624 0.37204 0.38809 0.39018 0.39840 Eigenvalues --- 0.39991 0.40283 0.40355 0.40446 0.43515 Eigenvalues --- 0.48592 0.54402 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D2 D19 1 0.49432 -0.47230 0.18864 0.18850 -0.17635 A14 D8 R11 D11 D42 1 -0.14940 0.14888 -0.14416 0.14128 -0.13826 RFO step: Lambda0=5.650705768D-09 Lambda=-5.16323967D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038381 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R2 2.62535 -0.00001 0.00000 -0.00005 -0.00005 2.62530 R3 2.62522 0.00003 0.00000 0.00015 0.00015 2.62537 R4 2.03332 0.00000 0.00000 -0.00001 -0.00001 2.03331 R5 2.03005 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R6 3.81821 -0.00005 0.00000 -0.00052 -0.00052 3.81769 R7 4.52098 -0.00001 0.00000 0.00000 0.00000 4.52098 R8 2.03335 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R9 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R10 3.81875 -0.00001 0.00000 -0.00085 -0.00085 3.81790 R11 4.52083 0.00000 0.00000 -0.00055 -0.00055 4.52028 R12 4.81048 0.00000 0.00000 -0.00124 -0.00124 4.80925 R13 2.03303 0.00001 0.00000 0.00006 0.00006 2.03308 R14 2.62536 0.00004 0.00000 -0.00005 -0.00005 2.62531 R15 2.62524 0.00005 0.00000 0.00010 0.00010 2.62534 R16 2.03328 0.00002 0.00000 0.00007 0.00007 2.03334 R17 2.02996 0.00003 0.00000 0.00006 0.00006 2.03002 R18 2.03342 -0.00004 0.00000 -0.00009 -0.00009 2.03333 R19 2.03001 0.00000 0.00000 0.00001 0.00001 2.03003 A1 2.06270 0.00001 0.00000 0.00007 0.00007 2.06278 A2 2.06297 0.00000 0.00000 -0.00015 -0.00015 2.06281 A3 2.10322 -0.00001 0.00000 -0.00004 -0.00004 2.10318 A4 2.07713 0.00001 0.00000 -0.00007 -0.00007 2.07706 A5 2.07526 -0.00006 0.00000 -0.00068 -0.00068 2.07457 A6 1.77711 0.00003 0.00000 0.00039 0.00039 1.77751 A7 1.98640 0.00002 0.00000 0.00005 0.00005 1.98645 A8 1.75492 0.00000 0.00000 0.00058 0.00058 1.75549 A9 2.07708 0.00001 0.00000 -0.00004 -0.00004 2.07704 A10 2.07460 0.00000 0.00000 0.00018 0.00018 2.07478 A11 1.77762 0.00001 0.00000 0.00019 0.00019 1.77782 A12 1.98644 0.00000 0.00000 0.00008 0.00008 1.98652 A13 1.75593 -0.00004 0.00000 -0.00071 -0.00071 1.75522 A14 1.27487 -0.00001 0.00000 0.00010 0.00010 1.27497 A15 2.06293 -0.00002 0.00000 -0.00020 -0.00020 2.06273 A16 2.06294 -0.00003 0.00000 -0.00023 -0.00023 2.06271 A17 2.10273 0.00005 0.00000 0.00062 0.00062 2.10335 A18 1.77793 -0.00004 0.00000 -0.00048 -0.00048 1.77745 A19 1.75502 0.00001 0.00000 0.00037 0.00037 1.75538 A20 1.68350 -0.00001 0.00000 -0.00031 -0.00031 1.68318 A21 1.57961 -0.00004 0.00000 -0.00050 -0.00050 1.57911 A22 1.49295 0.00002 0.00000 0.00038 0.00038 1.49333 A23 2.14128 -0.00001 0.00000 -0.00034 -0.00034 2.14093 A24 2.07708 0.00002 0.00000 -0.00006 -0.00006 2.07702 A25 2.07442 0.00001 0.00000 0.00051 0.00051 2.07493 A26 1.98662 -0.00002 0.00000 -0.00021 -0.00021 1.98641 A27 1.77799 -0.00004 0.00000 -0.00027 -0.00027 1.77772 A28 1.75525 0.00001 0.00000 -0.00007 -0.00007 1.75518 A29 1.68291 0.00001 0.00000 0.00017 0.00017 1.68308 A30 1.58004 -0.00003 0.00000 -0.00007 -0.00007 1.57997 A31 2.14065 0.00001 0.00000 0.00015 0.00015 2.14081 A32 2.07710 0.00001 0.00000 -0.00013 -0.00013 2.07696 A33 2.07458 0.00001 0.00000 0.00034 0.00034 2.07492 A34 1.98660 -0.00002 0.00000 -0.00010 -0.00010 1.98650 D1 0.31512 0.00003 0.00000 0.00102 0.00102 0.31614 D2 2.87139 -0.00002 0.00000 -0.00025 -0.00025 2.87114 D3 -1.59193 0.00001 0.00000 0.00009 0.00009 -1.59184 D4 3.10255 0.00003 0.00000 0.00061 0.00061 3.10316 D5 -0.62436 -0.00002 0.00000 -0.00066 -0.00066 -0.62502 D6 1.19550 0.00000 0.00000 -0.00032 -0.00032 1.19518 D7 -0.31604 0.00003 0.00000 0.00071 0.00071 -0.31533 D8 -2.87112 0.00001 0.00000 0.00029 0.00029 -2.87083 D9 1.59255 -0.00001 0.00000 -0.00005 -0.00005 1.59251 D10 -3.10342 0.00002 0.00000 0.00108 0.00108 -3.10235 D11 0.62468 0.00001 0.00000 0.00066 0.00066 0.62534 D12 -1.19483 -0.00001 0.00000 0.00032 0.00032 -1.19451 D13 -0.96047 0.00003 0.00000 0.00035 0.00035 -0.96012 D14 -3.10553 0.00002 0.00000 0.00045 0.00045 -3.10507 D15 1.15726 0.00003 0.00000 0.00067 0.00067 1.15793 D16 -3.10525 0.00001 0.00000 0.00007 0.00007 -3.10518 D17 1.03289 0.00000 0.00000 0.00017 0.00017 1.03306 D18 -0.98751 0.00001 0.00000 0.00039 0.00039 -0.98712 D19 -2.24415 -0.00001 0.00000 -0.00024 -0.00024 -2.24439 D20 1.45495 -0.00003 0.00000 -0.00059 -0.00059 1.45436 D21 0.95883 0.00000 0.00000 -0.00022 -0.00022 0.95860 D22 3.10400 0.00000 0.00000 -0.00049 -0.00049 3.10351 D23 -1.15891 -0.00001 0.00000 -0.00056 -0.00056 -1.15947 D24 3.10411 0.00000 0.00000 -0.00046 -0.00046 3.10364 D25 -1.03390 0.00000 0.00000 -0.00073 -0.00073 -1.03463 D26 0.98637 -0.00001 0.00000 -0.00081 -0.00081 0.98557 D27 -2.17603 -0.00001 0.00000 -0.00068 -0.00068 -2.17671 D28 -1.59149 -0.00001 0.00000 -0.00044 -0.00044 -1.59193 D29 -1.17046 -0.00002 0.00000 -0.00050 -0.00050 -1.17095 D30 0.31620 -0.00001 0.00000 -0.00034 -0.00034 0.31586 D31 2.87131 0.00001 0.00000 0.00005 0.00005 2.87136 D32 1.19504 0.00000 0.00000 0.00011 0.00011 1.19515 D33 1.61607 0.00000 0.00000 0.00005 0.00005 1.61612 D34 3.10273 0.00000 0.00000 0.00021 0.00021 3.10294 D35 -0.62534 0.00003 0.00000 0.00059 0.00059 -0.62475 D36 1.59240 0.00000 0.00000 0.00023 0.00023 1.59263 D37 1.17114 0.00000 0.00000 0.00009 0.00009 1.17123 D38 -0.31562 0.00001 0.00000 0.00054 0.00054 -0.31507 D39 -2.87101 -0.00001 0.00000 0.00038 0.00038 -2.87063 D40 -1.19413 -0.00002 0.00000 -0.00032 -0.00032 -1.19445 D41 -1.61538 -0.00002 0.00000 -0.00046 -0.00046 -1.61585 D42 -3.10215 -0.00001 0.00000 -0.00001 -0.00001 -3.10215 D43 0.62565 -0.00002 0.00000 -0.00017 -0.00017 0.62548 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001626 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-2.553403D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0205 -DE/DX = 0.0 ! ! R7 R(5,11) 2.3924 -DE/DX = 0.0 ! ! R8 R(6,7) 1.076 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R10 R(6,14) 2.0208 -DE/DX = 0.0 ! ! R11 R(8,14) 2.3923 -DE/DX = 0.0 ! ! R12 R(8,15) 2.5456 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R16 R(11,12) 1.076 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,15) 1.076 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1843 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1992 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5056 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0107 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.9035 -DE/DX = -0.0001 ! ! A6 A(1,3,11) 101.8211 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8125 -DE/DX = 0.0 ! ! A8 A(4,3,11) 100.5493 -DE/DX = 0.0 ! ! A9 A(1,6,7) 119.008 -DE/DX = 0.0 ! ! A10 A(1,6,8) 118.866 -DE/DX = 0.0 ! ! A11 A(1,6,14) 101.8503 -DE/DX = 0.0 ! ! A12 A(7,6,8) 113.8149 -DE/DX = 0.0 ! ! A13 A(7,6,14) 100.6074 -DE/DX = 0.0 ! ! A14 A(6,8,15) 73.0446 -DE/DX = 0.0 ! ! A15 A(10,9,11) 118.1971 -DE/DX = 0.0 ! ! A16 A(10,9,14) 118.1978 -DE/DX = 0.0 ! ! A17 A(11,9,14) 120.4777 -DE/DX = 0.0001 ! ! A18 A(3,11,9) 101.8677 -DE/DX = 0.0 ! ! A19 A(3,11,12) 100.5552 -DE/DX = 0.0 ! ! A20 A(3,11,13) 96.4573 -DE/DX = 0.0 ! ! A21 A(5,11,9) 90.5049 -DE/DX = 0.0 ! ! A22 A(5,11,12) 85.5397 -DE/DX = 0.0 ! ! A23 A(5,11,13) 122.6861 -DE/DX = 0.0 ! ! A24 A(9,11,12) 119.008 -DE/DX = 0.0 ! ! A25 A(9,11,13) 118.8554 -DE/DX = 0.0 ! ! A26 A(12,11,13) 113.8249 -DE/DX = 0.0 ! ! A27 A(6,14,9) 101.8712 -DE/DX = 0.0 ! ! A28 A(6,14,15) 100.5686 -DE/DX = 0.0 ! ! A29 A(6,14,16) 96.4235 -DE/DX = 0.0 ! ! A30 A(8,14,9) 90.5296 -DE/DX = 0.0 ! ! A31 A(8,14,16) 122.6504 -DE/DX = 0.0 ! ! A32 A(9,14,15) 119.0088 -DE/DX = 0.0 ! ! A33 A(9,14,16) 118.8646 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.8237 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0548 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5186 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.211 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7629 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.7733 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 68.4971 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.108 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.5033 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 91.2467 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.8131 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 35.7916 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -68.4585 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -55.0311 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.9335 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 66.3061 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.9177 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 59.18 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.5804 -DE/DX = 0.0 ! ! D19 D(1,6,8,15) -128.5805 -DE/DX = 0.0 ! ! D20 D(7,6,8,15) 83.3628 -DE/DX = 0.0 ! ! D21 D(1,6,14,9) 54.9366 -DE/DX = 0.0 ! ! D22 D(1,6,14,15) 177.8462 -DE/DX = 0.0 ! ! D23 D(1,6,14,16) -66.4006 -DE/DX = 0.0 ! ! D24 D(7,6,14,9) 177.8522 -DE/DX = 0.0 ! ! D25 D(7,6,14,15) -59.2382 -DE/DX = 0.0 ! ! D26 D(7,6,14,16) 56.515 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -124.6776 -DE/DX = 0.0 ! ! D28 D(10,9,11,3) -91.1857 -DE/DX = 0.0 ! ! D29 D(10,9,11,5) -67.0623 -DE/DX = 0.0 ! ! D30 D(10,9,11,12) 18.1168 -DE/DX = 0.0 ! ! D31 D(10,9,11,13) 164.5141 -DE/DX = 0.0 ! ! D32 D(14,9,11,3) 68.4707 -DE/DX = 0.0 ! ! D33 D(14,9,11,5) 92.5941 -DE/DX = 0.0 ! ! D34 D(14,9,11,12) 177.7732 -DE/DX = 0.0 ! ! D35 D(14,9,11,13) -35.8295 -DE/DX = 0.0 ! ! D36 D(10,9,14,6) 91.2379 -DE/DX = 0.0 ! ! D37 D(10,9,14,8) 67.1016 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -18.0836 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -164.4968 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -68.4184 -DE/DX = 0.0 ! ! D41 D(11,9,14,8) -92.5547 -DE/DX = 0.0 ! ! D42 D(11,9,14,15) -177.7399 -DE/DX = 0.0 ! ! D43 D(11,9,14,16) 35.8469 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017274 -1.391943 -0.660637 2 1 0 0.077186 -2.330636 -0.143523 3 6 0 1.122833 -0.614983 -0.823681 4 1 0 2.088653 -1.074554 -0.706477 5 1 0 1.107507 0.185666 -1.539747 6 6 0 -1.279840 -0.820878 -0.759137 7 1 0 -2.145845 -1.437632 -0.593522 8 1 0 -1.438424 -0.032806 -1.471745 9 6 0 -0.195437 1.125535 0.725476 10 1 0 -0.289029 2.064293 0.208382 11 6 0 1.066680 0.553277 0.823887 12 1 0 1.933212 1.169247 0.658360 13 1 0 1.224348 -0.235020 1.536383 14 6 0 -1.335821 0.348919 0.887694 15 1 0 -2.301468 0.808919 0.770290 16 1 0 -1.320638 -0.451361 1.604148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075860 0.000000 3 C 1.389278 2.121192 0.000000 4 H 2.130203 2.437346 1.075988 0.000000 5 H 2.127631 3.056596 1.074255 1.801428 0.000000 6 C 1.389205 2.121290 2.412343 3.378442 2.705903 7 H 2.130119 2.437586 3.378459 4.251536 3.756959 8 H 2.127162 3.056349 2.705357 3.756480 2.556192 9 C 2.879365 3.574157 2.677149 3.479648 2.777094 10 H 3.574158 4.424178 3.199536 4.042610 2.921559 11 C 2.676312 3.198740 2.020512 2.456884 2.392399 12 H 3.479057 4.041909 2.456957 2.630890 2.545760 13 H 2.776146 2.920560 2.392609 2.546028 3.106960 14 C 2.677030 3.200001 3.146886 4.036666 3.448038 15 H 3.479783 4.043496 4.036593 5.000147 4.164832 16 H 2.777175 2.922318 3.448431 4.165408 4.023154 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074252 1.801460 0.000000 9 C 2.677411 3.480470 2.777507 0.000000 10 H 3.200314 4.044044 2.922628 1.075831 0.000000 11 C 3.146494 4.036470 3.448038 1.389282 2.121311 12 H 4.036533 5.000174 4.165358 2.130156 2.437610 13 H 3.447260 4.164250 4.022446 2.127080 3.056262 14 C 2.020795 2.458029 2.392319 1.389216 2.121260 15 H 2.457461 2.632717 2.545598 2.130169 2.437542 16 H 2.392347 2.546262 3.106473 2.127144 3.056287 11 12 13 14 15 11 C 0.000000 12 H 1.075963 0.000000 13 H 1.074207 1.801493 0.000000 14 C 2.412020 3.378181 2.704856 0.000000 15 H 3.378261 4.251457 3.756073 1.076039 0.000000 16 H 2.705068 3.756119 2.555064 1.074236 1.801569 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412430 -0.001858 0.277757 2 1 0 1.804112 -0.001934 1.279785 3 6 0 0.978868 1.204769 -0.257191 4 1 0 1.303569 2.124067 0.198012 5 1 0 0.824413 1.276864 -1.317838 6 6 0 0.975615 -1.207572 -0.256411 7 1 0 1.298507 -2.127466 0.198906 8 1 0 0.821447 -1.279326 -1.317119 9 6 0 -1.412849 0.002105 -0.277695 10 1 0 -1.804550 0.003051 -1.279683 11 6 0 -0.975085 1.207271 0.257133 12 1 0 -1.297407 2.127621 -0.197577 13 1 0 -0.820719 1.278097 1.317829 14 6 0 -0.979033 -1.204746 0.256381 15 1 0 -1.303928 -2.123830 -0.199235 16 1 0 -0.825118 -1.276962 1.317078 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911205 4.0329658 2.4715404 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16991 -11.16970 -11.15039 Alpha occ. eigenvalues -- -11.15031 -1.10054 -1.03228 -0.95519 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74766 -0.65471 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50793 -0.50752 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33707 -0.28110 Alpha virt. eigenvalues -- 0.14416 0.20672 0.28004 0.28800 0.30973 Alpha virt. eigenvalues -- 0.32782 0.33094 0.34106 0.37757 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41867 0.53028 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57355 0.88002 0.88844 0.89365 Alpha virt. eigenvalues -- 0.93598 0.97946 0.98265 1.06959 1.07132 Alpha virt. eigenvalues -- 1.07494 1.09165 1.12127 1.14693 1.20024 Alpha virt. eigenvalues -- 1.26121 1.28952 1.29574 1.31546 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40629 1.41954 1.43379 Alpha virt. eigenvalues -- 1.45972 1.48863 1.61259 1.62734 1.67687 Alpha virt. eigenvalues -- 1.77711 1.95831 2.00051 2.28237 2.30799 Alpha virt. eigenvalues -- 2.75420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303677 0.407683 0.438413 -0.044488 -0.049673 0.438467 2 H 0.407683 0.468685 -0.042380 -0.002376 0.002272 -0.042358 3 C 0.438413 -0.042380 5.373062 0.387632 0.397072 -0.112836 4 H -0.044488 -0.002376 0.387632 0.471760 -0.024081 0.003385 5 H -0.049673 0.002272 0.397072 -0.024081 0.474312 0.000556 6 C 0.438467 -0.042358 -0.112836 0.003385 0.000556 5.372998 7 H -0.044490 -0.002379 0.003385 -0.000062 -0.000042 0.387661 8 H -0.049761 0.002274 0.000552 -0.000042 0.001853 0.397092 9 C -0.052598 0.000011 -0.055760 0.001083 -0.006376 -0.055726 10 H 0.000009 0.000004 0.000214 -0.000016 0.000398 0.000217 11 C -0.055854 0.000216 0.093410 -0.010557 -0.020983 -0.018462 12 H 0.001083 -0.000016 -0.010573 -0.000292 -0.000562 0.000187 13 H -0.006396 0.000399 -0.020992 -0.000561 0.000958 0.000461 14 C -0.055744 0.000216 -0.018449 0.000187 0.000460 0.093274 15 H 0.001081 -0.000016 0.000187 0.000000 -0.000011 -0.010542 16 H -0.006389 0.000397 0.000460 -0.000011 -0.000005 -0.020997 7 8 9 10 11 12 1 C -0.044490 -0.049761 -0.052598 0.000009 -0.055854 0.001083 2 H -0.002379 0.002274 0.000011 0.000004 0.000216 -0.000016 3 C 0.003385 0.000552 -0.055760 0.000214 0.093410 -0.010573 4 H -0.000062 -0.000042 0.001083 -0.000016 -0.010557 -0.000292 5 H -0.000042 0.001853 -0.006376 0.000398 -0.020983 -0.000562 6 C 0.387661 0.397092 -0.055726 0.000217 -0.018462 0.000187 7 H 0.471774 -0.024084 0.001079 -0.000016 0.000187 0.000000 8 H -0.024084 0.474408 -0.006373 0.000397 0.000461 -0.000011 9 C 0.001079 -0.006373 5.303708 0.407693 0.438385 -0.044470 10 H -0.000016 0.000397 0.407693 0.468749 -0.042373 -0.002377 11 C 0.000187 0.000461 0.438385 -0.042373 5.373205 0.387642 12 H 0.000000 -0.000011 -0.044470 -0.002377 0.387642 0.471751 13 H -0.000011 -0.000005 -0.049764 0.002276 0.397084 -0.024067 14 C -0.010516 -0.020987 0.438515 -0.042372 -0.112962 0.003389 15 H -0.000290 -0.000564 -0.044483 -0.002379 0.003389 -0.000062 16 H -0.000562 0.000958 -0.049758 0.002275 0.000551 -0.000042 13 14 15 16 1 C -0.006396 -0.055744 0.001081 -0.006389 2 H 0.000399 0.000216 -0.000016 0.000397 3 C -0.020992 -0.018449 0.000187 0.000460 4 H -0.000561 0.000187 0.000000 -0.000011 5 H 0.000958 0.000460 -0.000011 -0.000005 6 C 0.000461 0.093274 -0.010542 -0.020997 7 H -0.000011 -0.010516 -0.000290 -0.000562 8 H -0.000005 -0.020987 -0.000564 0.000958 9 C -0.049764 0.438515 -0.044483 -0.049758 10 H 0.002276 -0.042372 -0.002379 0.002275 11 C 0.397084 -0.112962 0.003389 0.000551 12 H -0.024067 0.003389 -0.000062 -0.000042 13 H 0.474434 0.000553 -0.000042 0.001859 14 C 0.000553 5.372985 0.387649 0.397087 15 H -0.000042 0.387649 0.471790 -0.024073 16 H 0.001859 0.397087 -0.024073 0.474428 Mulliken charges: 1 1 C -0.225021 2 H 0.207370 3 C -0.433396 4 H 0.218440 5 H 0.223851 6 C -0.433376 7 H 0.218366 8 H 0.223832 9 C -0.225166 10 H 0.207303 11 C -0.433339 12 H 0.218421 13 H 0.223814 14 C -0.433286 15 H 0.218366 16 H 0.223821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017651 3 C 0.008895 6 C 0.008822 9 C -0.017864 11 C 0.008896 14 C 0.008901 Electronic spatial extent (au): = 569.9060 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0017 Y= 0.0013 Z= 0.0002 Tot= 0.0022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3743 YY= -35.6432 ZZ= -36.8759 XY= 0.0118 XZ= 2.0252 YZ= -0.0031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4098 YY= 3.3212 ZZ= 2.0886 XY= 0.0118 XZ= 2.0252 YZ= -0.0031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0087 YYY= 0.0058 ZZZ= 0.0003 XYY= 0.0041 XXY= -0.0019 XXZ= 0.0007 XZZ= 0.0008 YZZ= 0.0007 YYZ= -0.0041 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7087 YYYY= -308.1874 ZZZZ= -86.4997 XXXY= 0.0786 XXXZ= 13.2373 YYYX= 0.0197 YYYZ= -0.0165 ZZZX= 2.6551 ZZZY= -0.0066 XXYY= -111.4844 XXZZ= -73.4723 YYZZ= -68.8231 XXYZ= -0.0062 YYXZ= 4.0244 ZZXY= 0.0047 N-N= 2.317563795331D+02 E-N=-1.001853587876D+03 KE= 2.312267410424D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RHF|3-21G|C6H10|LH2313|24-Nov-2015| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||chair_ts _guess_lh2313||0,1|C,-0.0172737489,-1.3919425185,-0.6606366236|H,0.077 1861692,-2.3306360062,-0.1435225443|C,1.1228331695,-0.6149834817,-0.82 36814313|H,2.0886530355,-1.0745541183,-0.7064765522|H,1.1075068155,0.1 856662143,-1.5397470476|C,-1.2798400094,-0.8208784903,-0.7591374597|H, -2.1458453207,-1.4376324468,-0.5935222718|H,-1.4384237682,-0.032805893 ,-1.4717448001|C,-0.1954374514,1.1255348306,0.72547571|H,-0.2890294544 ,2.064292566,0.2083817783|C,1.0666799432,0.5532774971,0.8238870443|H,1 .9332122778,1.1692470053,0.6583595697|H,1.224348151,-0.235019719,1.536 3825798|C,-1.3358205474,0.3489186981,0.8876935955|H,-2.3014680819,0.80 89190665,0.7702902711|H,-1.3206381094,-0.451360564,1.6041477418||Versi on=EM64W-G09RevD.01|State=1-A|HF=-231.6193222|RMSD=4.841e-009|RMSF=4.1 51e-005|Dipole=0.000554,-0.0005131,-0.0003965|Quadrupole=2.4598031,-0. 2391403,-2.2206628,0.151641,0.1320871,-3.0082869|PG=C01 [X(C6H10)]||@ LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 24 15:52:28 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_guess_lh2313.chk" --------------------- chair_ts_guess_lh2313 --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0172737489,-1.3919425185,-0.6606366236 H,0,0.0771861692,-2.3306360062,-0.1435225443 C,0,1.1228331695,-0.6149834817,-0.8236814313 H,0,2.0886530355,-1.0745541183,-0.7064765522 H,0,1.1075068155,0.1856662143,-1.5397470476 C,0,-1.2798400094,-0.8208784903,-0.7591374597 H,0,-2.1458453207,-1.4376324468,-0.5935222718 H,0,-1.4384237682,-0.032805893,-1.4717448001 C,0,-0.1954374514,1.1255348306,0.72547571 H,0,-0.2890294544,2.064292566,0.2083817783 C,0,1.0666799432,0.5532774971,0.8238870443 H,0,1.9332122778,1.1692470053,0.6583595697 H,0,1.224348151,-0.235019719,1.5363825798 C,0,-1.3358205474,0.3489186981,0.8876935955 H,0,-2.3014680819,0.8089190665,0.7702902711 H,0,-1.3206381094,-0.451360564,1.6041477418 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0205 calculate D2E/DX2 analytically ! ! R7 R(5,11) 2.3924 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(6,14) 2.0208 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.3923 calculate D2E/DX2 analytically ! ! R12 R(8,15) 2.5456 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1843 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1992 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5056 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0107 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.9035 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8211 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8125 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 100.5493 calculate D2E/DX2 analytically ! ! A9 A(1,6,7) 119.008 calculate D2E/DX2 analytically ! ! A10 A(1,6,8) 118.866 calculate D2E/DX2 analytically ! ! A11 A(1,6,14) 101.8503 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 113.8149 calculate D2E/DX2 analytically ! ! A13 A(7,6,14) 100.6074 calculate D2E/DX2 analytically ! ! A14 A(6,8,15) 73.0446 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 118.1971 calculate D2E/DX2 analytically ! ! A16 A(10,9,14) 118.1978 calculate D2E/DX2 analytically ! ! A17 A(11,9,14) 120.4777 calculate D2E/DX2 analytically ! ! A18 A(3,11,9) 101.8677 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 100.5552 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 96.4573 calculate D2E/DX2 analytically ! ! A21 A(5,11,9) 90.5049 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 85.5397 calculate D2E/DX2 analytically ! ! A23 A(5,11,13) 122.6861 calculate D2E/DX2 analytically ! ! A24 A(9,11,12) 119.008 calculate D2E/DX2 analytically ! ! A25 A(9,11,13) 118.8554 calculate D2E/DX2 analytically ! ! A26 A(12,11,13) 113.8249 calculate D2E/DX2 analytically ! ! A27 A(6,14,9) 101.8712 calculate D2E/DX2 analytically ! ! A28 A(6,14,15) 100.5686 calculate D2E/DX2 analytically ! ! A29 A(6,14,16) 96.4235 calculate D2E/DX2 analytically ! ! A30 A(8,14,9) 90.5296 calculate D2E/DX2 analytically ! ! A31 A(8,14,16) 122.6504 calculate D2E/DX2 analytically ! ! A32 A(9,14,15) 119.0088 calculate D2E/DX2 analytically ! ! A33 A(9,14,16) 118.8646 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.8237 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0548 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5186 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.211 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7629 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.7733 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 68.4971 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -18.108 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -164.5033 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 91.2467 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -177.8131 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 35.7916 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -68.4585 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -55.0311 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) -177.9335 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) 66.3061 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) -177.9177 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) 59.18 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) -56.5804 calculate D2E/DX2 analytically ! ! D19 D(1,6,8,15) -128.5805 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,15) 83.3628 calculate D2E/DX2 analytically ! ! D21 D(1,6,14,9) 54.9366 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,15) 177.8462 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,16) -66.4006 calculate D2E/DX2 analytically ! ! D24 D(7,6,14,9) 177.8522 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,15) -59.2382 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,16) 56.515 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -124.6776 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,3) -91.1857 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,5) -67.0623 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,12) 18.1168 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,13) 164.5141 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,3) 68.4707 calculate D2E/DX2 analytically ! ! D33 D(14,9,11,5) 92.5941 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,12) 177.7732 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,13) -35.8295 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,6) 91.2379 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,8) 67.1016 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -18.0836 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -164.4968 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) -68.4184 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,8) -92.5547 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,15) -177.7399 calculate D2E/DX2 analytically ! ! D43 D(11,9,14,16) 35.8469 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. 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 -0.017274 -1.391943 -0.660637 2 1 0 0.077186 -2.330636 -0.143523 3 6 0 1.122833 -0.614983 -0.823681 4 1 0 2.088653 -1.074554 -0.706477 5 1 0 1.107507 0.185666 -1.539747 6 6 0 -1.279840 -0.820878 -0.759137 7 1 0 -2.145845 -1.437632 -0.593522 8 1 0 -1.438424 -0.032806 -1.471745 9 6 0 -0.195437 1.125535 0.725476 10 1 0 -0.289029 2.064293 0.208382 11 6 0 1.066680 0.553277 0.823887 12 1 0 1.933212 1.169247 0.658360 13 1 0 1.224348 -0.235020 1.536383 14 6 0 -1.335821 0.348919 0.887694 15 1 0 -2.301468 0.808919 0.770290 16 1 0 -1.320638 -0.451361 1.604148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075860 0.000000 3 C 1.389278 2.121192 0.000000 4 H 2.130203 2.437346 1.075988 0.000000 5 H 2.127631 3.056596 1.074255 1.801428 0.000000 6 C 1.389205 2.121290 2.412343 3.378442 2.705903 7 H 2.130119 2.437586 3.378459 4.251536 3.756959 8 H 2.127162 3.056349 2.705357 3.756480 2.556192 9 C 2.879365 3.574157 2.677149 3.479648 2.777094 10 H 3.574158 4.424178 3.199536 4.042610 2.921559 11 C 2.676312 3.198740 2.020512 2.456884 2.392399 12 H 3.479057 4.041909 2.456957 2.630890 2.545760 13 H 2.776146 2.920560 2.392609 2.546028 3.106960 14 C 2.677030 3.200001 3.146886 4.036666 3.448038 15 H 3.479783 4.043496 4.036593 5.000147 4.164832 16 H 2.777175 2.922318 3.448431 4.165408 4.023154 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074252 1.801460 0.000000 9 C 2.677411 3.480470 2.777507 0.000000 10 H 3.200314 4.044044 2.922628 1.075831 0.000000 11 C 3.146494 4.036470 3.448038 1.389282 2.121311 12 H 4.036533 5.000174 4.165358 2.130156 2.437610 13 H 3.447260 4.164250 4.022446 2.127080 3.056262 14 C 2.020795 2.458029 2.392319 1.389216 2.121260 15 H 2.457461 2.632717 2.545598 2.130169 2.437542 16 H 2.392347 2.546262 3.106473 2.127144 3.056287 11 12 13 14 15 11 C 0.000000 12 H 1.075963 0.000000 13 H 1.074207 1.801493 0.000000 14 C 2.412020 3.378181 2.704856 0.000000 15 H 3.378261 4.251457 3.756073 1.076039 0.000000 16 H 2.705068 3.756119 2.555064 1.074236 1.801569 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412430 -0.001858 0.277757 2 1 0 1.804112 -0.001934 1.279785 3 6 0 0.978868 1.204769 -0.257191 4 1 0 1.303569 2.124067 0.198012 5 1 0 0.824413 1.276864 -1.317838 6 6 0 0.975615 -1.207572 -0.256411 7 1 0 1.298507 -2.127466 0.198906 8 1 0 0.821447 -1.279326 -1.317119 9 6 0 -1.412849 0.002105 -0.277695 10 1 0 -1.804550 0.003051 -1.279683 11 6 0 -0.975085 1.207271 0.257133 12 1 0 -1.297407 2.127621 -0.197577 13 1 0 -0.820719 1.278097 1.317829 14 6 0 -0.979033 -1.204746 0.256381 15 1 0 -1.303928 -2.123830 -0.199235 16 1 0 -0.825118 -1.276962 1.317078 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911205 4.0329658 2.4715404 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7563795331 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_guess_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322245 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.14D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.75D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-08 6.69D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 7.27D-10 7.12D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.03D-10 2.84D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.45D-12 5.13D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.91D-14 8.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16991 -11.16970 -11.15039 Alpha occ. eigenvalues -- -11.15031 -1.10054 -1.03228 -0.95519 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74766 -0.65471 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50793 -0.50752 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33707 -0.28110 Alpha virt. eigenvalues -- 0.14416 0.20672 0.28004 0.28800 0.30973 Alpha virt. eigenvalues -- 0.32782 0.33094 0.34106 0.37757 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41867 0.53028 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57355 0.88002 0.88844 0.89365 Alpha virt. eigenvalues -- 0.93598 0.97946 0.98265 1.06959 1.07132 Alpha virt. eigenvalues -- 1.07494 1.09165 1.12127 1.14693 1.20024 Alpha virt. eigenvalues -- 1.26121 1.28952 1.29574 1.31546 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40629 1.41954 1.43379 Alpha virt. eigenvalues -- 1.45972 1.48863 1.61259 1.62734 1.67687 Alpha virt. eigenvalues -- 1.77711 1.95831 2.00051 2.28237 2.30799 Alpha virt. eigenvalues -- 2.75420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303677 0.407683 0.438413 -0.044488 -0.049673 0.438467 2 H 0.407683 0.468685 -0.042380 -0.002376 0.002272 -0.042358 3 C 0.438413 -0.042380 5.373062 0.387632 0.397072 -0.112836 4 H -0.044488 -0.002376 0.387632 0.471760 -0.024081 0.003385 5 H -0.049673 0.002272 0.397072 -0.024081 0.474312 0.000556 6 C 0.438467 -0.042358 -0.112836 0.003385 0.000556 5.372998 7 H -0.044490 -0.002379 0.003385 -0.000062 -0.000042 0.387661 8 H -0.049761 0.002274 0.000552 -0.000042 0.001853 0.397092 9 C -0.052598 0.000011 -0.055760 0.001083 -0.006376 -0.055726 10 H 0.000009 0.000004 0.000214 -0.000016 0.000398 0.000217 11 C -0.055854 0.000216 0.093410 -0.010557 -0.020983 -0.018462 12 H 0.001083 -0.000016 -0.010573 -0.000292 -0.000562 0.000187 13 H -0.006396 0.000399 -0.020992 -0.000561 0.000958 0.000461 14 C -0.055744 0.000216 -0.018449 0.000187 0.000460 0.093274 15 H 0.001081 -0.000016 0.000187 0.000000 -0.000011 -0.010542 16 H -0.006389 0.000397 0.000460 -0.000011 -0.000005 -0.020997 7 8 9 10 11 12 1 C -0.044490 -0.049761 -0.052598 0.000009 -0.055854 0.001083 2 H -0.002379 0.002274 0.000011 0.000004 0.000216 -0.000016 3 C 0.003385 0.000552 -0.055760 0.000214 0.093410 -0.010573 4 H -0.000062 -0.000042 0.001083 -0.000016 -0.010557 -0.000292 5 H -0.000042 0.001853 -0.006376 0.000398 -0.020983 -0.000562 6 C 0.387661 0.397092 -0.055726 0.000217 -0.018462 0.000187 7 H 0.471774 -0.024084 0.001079 -0.000016 0.000187 0.000000 8 H -0.024084 0.474408 -0.006373 0.000397 0.000461 -0.000011 9 C 0.001079 -0.006373 5.303708 0.407693 0.438385 -0.044470 10 H -0.000016 0.000397 0.407693 0.468749 -0.042373 -0.002377 11 C 0.000187 0.000461 0.438385 -0.042373 5.373205 0.387642 12 H 0.000000 -0.000011 -0.044470 -0.002377 0.387642 0.471751 13 H -0.000011 -0.000005 -0.049764 0.002276 0.397084 -0.024067 14 C -0.010516 -0.020987 0.438515 -0.042372 -0.112962 0.003389 15 H -0.000290 -0.000564 -0.044483 -0.002379 0.003389 -0.000062 16 H -0.000562 0.000958 -0.049758 0.002275 0.000551 -0.000042 13 14 15 16 1 C -0.006396 -0.055744 0.001081 -0.006389 2 H 0.000399 0.000216 -0.000016 0.000397 3 C -0.020992 -0.018449 0.000187 0.000460 4 H -0.000561 0.000187 0.000000 -0.000011 5 H 0.000958 0.000460 -0.000011 -0.000005 6 C 0.000461 0.093274 -0.010542 -0.020997 7 H -0.000011 -0.010516 -0.000290 -0.000562 8 H -0.000005 -0.020987 -0.000564 0.000958 9 C -0.049764 0.438515 -0.044483 -0.049758 10 H 0.002276 -0.042372 -0.002379 0.002275 11 C 0.397084 -0.112962 0.003389 0.000551 12 H -0.024067 0.003389 -0.000062 -0.000042 13 H 0.474434 0.000553 -0.000042 0.001859 14 C 0.000553 5.372985 0.387649 0.397087 15 H -0.000042 0.387649 0.471790 -0.024073 16 H 0.001859 0.397087 -0.024073 0.474428 Mulliken charges: 1 1 C -0.225020 2 H 0.207370 3 C -0.433396 4 H 0.218440 5 H 0.223851 6 C -0.433376 7 H 0.218366 8 H 0.223832 9 C -0.225166 10 H 0.207303 11 C -0.433339 12 H 0.218421 13 H 0.223814 14 C -0.433286 15 H 0.218366 16 H 0.223821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017651 3 C 0.008895 6 C 0.008822 9 C -0.017864 11 C 0.008896 14 C 0.008901 APT charges: 1 1 C -0.212153 2 H 0.027461 3 C 0.083912 4 H 0.018036 5 H -0.009652 6 C 0.083945 7 H 0.018007 8 H -0.009703 9 C -0.212625 10 H 0.027482 11 C 0.084447 12 H 0.017981 13 H -0.009774 14 C 0.084416 15 H 0.017960 16 H -0.009738 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184692 3 C 0.092295 6 C 0.092249 9 C -0.185143 11 C 0.092654 14 C 0.092637 Electronic spatial extent (au): = 569.9060 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0017 Y= 0.0013 Z= 0.0002 Tot= 0.0022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3743 YY= -35.6432 ZZ= -36.8759 XY= 0.0118 XZ= 2.0252 YZ= -0.0031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4098 YY= 3.3212 ZZ= 2.0886 XY= 0.0118 XZ= 2.0252 YZ= -0.0031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0087 YYY= 0.0058 ZZZ= 0.0003 XYY= 0.0041 XXY= -0.0019 XXZ= 0.0007 XZZ= 0.0008 YZZ= 0.0007 YYZ= -0.0041 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7087 YYYY= -308.1874 ZZZZ= -86.4997 XXXY= 0.0786 XXXZ= 13.2373 YYYX= 0.0197 YYYZ= -0.0165 ZZZX= 2.6551 ZZZY= -0.0066 XXYY= -111.4844 XXZZ= -73.4723 YYZZ= -68.8231 XXYZ= -0.0062 YYXZ= 4.0244 ZZXY= 0.0047 N-N= 2.317563795331D+02 E-N=-1.001853587972D+03 KE= 2.312267410785D+02 Exact polarizability: 64.165 0.013 70.939 5.800 -0.009 49.765 Approx polarizability: 63.872 0.011 69.191 7.398 -0.013 45.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8837 -4.8160 -0.7855 0.0006 0.0009 0.0009 Low frequencies --- 4.6818 209.5056 395.8379 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0427429 2.5576893 0.4525935 Diagonal vibrational hyperpolarizability: 0.0804058 0.0423367 0.0113357 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8837 209.5055 395.8379 Red. masses -- 9.8861 2.2190 6.7628 Frc consts -- 3.8964 0.0574 0.6243 IR Inten -- 5.8575 1.5748 0.0000 Raman Activ -- 0.0001 0.0000 16.9213 Depolar (P) -- 0.3898 0.4882 0.3833 Depolar (U) -- 0.5610 0.6561 0.5542 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 2 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.03 3 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 4 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 5 1 -0.20 -0.04 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 10 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 11 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 12 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.24 0.01 0.02 13 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 14 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 15 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 16 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.1537 422.0677 497.1259 Red. masses -- 4.3752 1.9982 1.8038 Frc consts -- 0.4529 0.2097 0.2627 IR Inten -- 0.0008 6.3560 0.0000 Raman Activ -- 17.2224 0.0019 3.8786 Depolar (P) -- 0.7500 0.7469 0.5427 Depolar (U) -- 0.8571 0.8551 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.01 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 5 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 6 6 -0.20 0.17 0.04 0.04 0.05 -0.06 0.00 -0.09 0.06 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 8 1 -0.26 0.22 0.05 0.18 0.24 -0.09 0.02 -0.36 0.08 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.01 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.03 -0.28 13 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.26 -0.22 0.05 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.0774 574.7199 876.1472 Red. masses -- 1.5776 2.6377 1.6010 Frc consts -- 0.2592 0.5133 0.7241 IR Inten -- 1.2891 0.0000 170.3370 Raman Activ -- 0.0000 36.2023 0.0748 Depolar (P) -- 0.5612 0.7495 0.7171 Depolar (U) -- 0.7189 0.8568 0.8352 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 0.22 0.00 0.02 0.14 0.00 -0.01 2 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.29 0.00 0.16 3 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 0.00 4 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.33 0.03 0.10 5 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.13 0.03 -0.03 6 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.33 -0.03 0.10 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.13 -0.03 -0.03 9 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.16 0.00 -0.02 10 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.37 0.00 0.19 11 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.03 -0.01 12 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.39 -0.03 0.13 13 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.15 -0.04 -0.03 14 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.03 -0.01 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.39 0.03 0.13 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.15 0.04 -0.04 10 11 12 A A A Frequencies -- 876.6550 905.1702 909.5956 Red. masses -- 1.3925 1.1815 1.1447 Frc consts -- 0.6305 0.5704 0.5580 IR Inten -- 1.3199 30.2121 0.0049 Raman Activ -- 9.6805 0.0002 0.7414 Depolar (P) -- 0.7221 0.7433 0.7500 Depolar (U) -- 0.8386 0.8527 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 2 1 0.44 0.00 -0.17 0.00 0.11 0.00 0.00 -0.06 0.00 3 6 0.01 0.04 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 4 1 0.34 0.02 -0.16 -0.42 0.02 0.17 0.20 0.11 -0.25 5 1 -0.15 -0.06 0.04 -0.18 0.03 0.05 -0.29 -0.19 0.07 6 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 7 1 0.34 -0.02 -0.17 0.42 0.02 -0.17 -0.20 0.11 0.25 8 1 -0.15 0.06 0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 9 6 0.10 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 10 1 -0.39 0.00 0.15 0.00 0.11 0.00 0.00 0.06 0.00 11 6 0.00 0.03 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 12 1 -0.28 0.02 0.15 0.42 0.02 -0.16 0.21 -0.11 -0.26 13 1 0.12 -0.05 -0.03 0.18 0.03 -0.05 -0.28 0.20 0.07 14 6 0.00 -0.03 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 15 1 -0.28 -0.02 0.15 -0.42 0.02 0.16 -0.21 -0.11 0.26 16 1 0.12 0.05 -0.03 -0.18 0.03 0.05 0.29 0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1066 1087.2185 1097.1390 Red. masses -- 1.2972 1.9461 1.2729 Frc consts -- 0.7938 1.3554 0.9027 IR Inten -- 3.4857 0.0004 38.4759 Raman Activ -- 0.0001 36.3844 0.0001 Depolar (P) -- 0.3093 0.1283 0.1164 Depolar (U) -- 0.4725 0.2274 0.2086 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.18 0.42 0.00 -0.16 3 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 4 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 5 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.24 0.08 -0.05 6 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 7 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 8 1 -0.24 0.29 0.10 0.03 0.09 -0.01 0.25 -0.08 -0.05 9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 -0.11 0.14 0.20 13 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.24 -0.08 -0.05 14 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 15 1 -0.02 -0.15 0.22 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4147 1135.4174 1137.2500 Red. masses -- 1.0524 1.7030 1.0261 Frc consts -- 0.7604 1.2935 0.7819 IR Inten -- 0.0002 4.2750 2.7726 Raman Activ -- 3.5576 0.0001 0.0000 Depolar (P) -- 0.7500 0.7487 0.7484 Depolar (U) -- 0.8571 0.8563 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 3 6 0.01 0.01 0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 4 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 -0.24 0.12 -0.06 5 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 6 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 7 1 0.26 0.16 0.10 0.32 0.27 0.10 0.23 0.12 0.05 8 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 12 1 -0.26 -0.16 -0.10 0.31 0.26 0.10 0.24 0.12 0.06 13 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 15 1 0.25 -0.16 0.10 0.31 -0.26 0.09 -0.24 0.12 -0.06 16 1 -0.22 0.25 0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 19 20 21 A A A Frequencies -- 1164.9467 1221.9259 1247.2964 Red. masses -- 1.2574 1.1709 1.2331 Frc consts -- 1.0054 1.0301 1.1302 IR Inten -- 0.0000 0.0001 0.0000 Raman Activ -- 20.9693 12.5822 7.7198 Depolar (P) -- 0.6644 0.0860 0.7500 Depolar (U) -- 0.7983 0.1584 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 0.19 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.07 0.09 5 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 6 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 7 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 8 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 13 1 0.16 0.00 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 14 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 15 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.07 -0.09 16 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.0780 1367.8318 1391.5927 Red. masses -- 1.3423 1.4594 1.8724 Frc consts -- 1.2697 1.6088 2.1364 IR Inten -- 6.1879 2.9394 0.0000 Raman Activ -- 0.0000 0.0002 23.8923 Depolar (P) -- 0.4142 0.2475 0.2106 Depolar (U) -- 0.5858 0.3967 0.3479 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 6 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 0.40 0.08 -0.06 -0.20 -0.19 -0.02 0.19 0.38 0.03 14 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.8481 1414.4491 1575.2196 Red. masses -- 1.3655 1.9618 1.4008 Frc consts -- 1.6037 2.3125 2.0479 IR Inten -- 0.0005 1.1727 4.9162 Raman Activ -- 26.1040 0.0123 0.0000 Depolar (P) -- 0.7500 0.7379 0.6408 Depolar (U) -- 0.8571 0.8492 0.7811 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.02 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 -0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 4 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 -0.08 0.20 -0.04 -0.12 0.37 -0.04 0.00 -0.14 -0.03 6 6 0.03 0.05 0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 7 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 -0.02 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 12 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 -0.08 -0.20 -0.04 -0.12 -0.38 -0.04 0.00 -0.14 0.03 14 6 0.03 -0.05 0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 15 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 0.07 -0.19 0.04 -0.12 0.39 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9629 1677.7266 1679.4834 Red. masses -- 1.2441 1.4322 1.2232 Frc consts -- 1.8905 2.3752 2.0328 IR Inten -- 0.0000 0.1992 11.5227 Raman Activ -- 18.3259 0.0035 0.0127 Depolar (P) -- 0.7500 0.7484 0.7460 Depolar (U) -- 0.8571 0.8561 0.8545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 4 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.31 5 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.32 -0.04 6 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.05 -0.03 7 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.31 8 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.31 -0.04 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 12 1 -0.07 -0.19 -0.29 -0.01 0.08 0.30 0.07 0.15 0.33 13 1 0.08 -0.26 0.01 -0.11 0.35 -0.03 -0.07 0.33 -0.05 14 6 0.00 0.00 -0.02 -0.01 -0.07 0.02 -0.01 0.06 -0.03 15 1 0.07 -0.19 0.29 0.01 0.08 -0.28 0.07 -0.16 0.33 16 1 -0.08 -0.26 -0.02 0.11 0.33 0.03 -0.08 -0.34 -0.05 31 32 33 A A A Frequencies -- 1680.7231 1732.0330 3299.1420 Red. masses -- 1.2186 2.5171 1.0603 Frc consts -- 2.0282 4.4491 6.7996 IR Inten -- 0.0079 0.0000 17.5875 Raman Activ -- 18.7331 3.3374 3.6302 Depolar (P) -- 0.7470 0.7500 0.7497 Depolar (U) -- 0.8552 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 -0.25 3 6 0.01 -0.06 0.03 -0.02 0.12 -0.03 0.00 -0.02 0.00 4 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.08 0.23 0.12 5 1 0.07 0.33 0.05 -0.04 -0.32 -0.06 -0.03 0.01 -0.16 6 6 0.01 0.06 0.04 0.02 0.12 0.03 -0.01 0.04 0.01 7 1 -0.06 -0.16 -0.34 -0.03 -0.02 -0.22 0.13 -0.39 0.20 8 1 0.08 -0.34 0.05 0.04 -0.32 0.06 -0.06 -0.01 -0.33 9 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 -0.25 11 6 -0.01 -0.05 -0.03 -0.02 -0.11 -0.03 0.00 0.02 0.00 12 1 0.06 0.15 0.31 0.03 0.02 0.22 0.07 -0.22 0.11 13 1 -0.07 0.31 -0.04 -0.04 0.32 -0.06 -0.03 -0.01 -0.15 14 6 -0.01 0.06 -0.03 0.02 -0.12 0.03 -0.01 -0.04 0.01 15 1 0.05 -0.15 0.32 -0.03 0.02 -0.22 0.14 0.40 0.21 16 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.06 0.01 -0.34 34 35 36 A A A Frequencies -- 3299.7059 3303.9859 3306.0409 Red. masses -- 1.0590 1.0633 1.0571 Frc consts -- 6.7935 6.8390 6.8076 IR Inten -- 1.4061 0.1859 41.9884 Raman Activ -- 45.1813 148.7910 0.5704 Depolar (P) -- 0.7483 0.2676 0.3347 Depolar (U) -- 0.8560 0.4222 0.5016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 -0.03 0.00 -0.08 0.14 0.00 0.36 -0.01 0.00 -0.02 3 6 -0.01 -0.04 0.02 0.00 0.02 -0.01 0.00 -0.03 0.02 4 1 0.14 0.40 0.21 -0.09 -0.26 -0.14 0.11 0.32 0.17 5 1 -0.06 0.02 -0.39 0.04 -0.01 0.20 -0.06 0.02 -0.34 6 6 0.00 -0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 -0.07 0.22 -0.11 -0.11 0.32 -0.17 -0.10 0.29 -0.15 8 1 0.04 0.01 0.24 0.05 0.01 0.26 0.05 0.01 0.32 9 6 0.00 0.00 0.01 0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.03 0.00 -0.06 -0.14 0.00 -0.36 0.01 0.00 0.03 11 6 0.00 0.04 0.02 0.00 0.03 0.01 0.00 -0.03 -0.02 12 1 0.13 -0.39 0.20 0.10 -0.28 0.15 -0.12 0.33 -0.17 13 1 -0.06 -0.02 -0.37 -0.04 -0.01 -0.22 0.06 0.02 0.35 14 6 0.00 0.02 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.01 15 1 -0.08 -0.23 -0.12 0.11 0.31 0.16 0.10 0.29 0.15 16 1 0.04 -0.01 0.24 -0.04 0.01 -0.24 -0.05 0.01 -0.32 37 38 39 A A A Frequencies -- 3316.9278 3319.5149 3372.4825 Red. masses -- 1.0877 1.0837 1.1146 Frc consts -- 7.0509 7.0355 7.4692 IR Inten -- 26.5037 0.0678 6.2316 Raman Activ -- 0.8270 318.9643 0.0923 Depolar (P) -- 0.1273 0.1417 0.6857 Depolar (U) -- 0.2259 0.2483 0.8135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 2 1 0.24 0.00 0.60 -0.20 0.00 -0.49 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 4 1 0.03 0.08 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 5 1 -0.04 0.01 -0.23 0.04 -0.01 0.25 -0.06 0.03 -0.36 6 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 7 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 0.10 -0.30 0.14 8 1 -0.04 -0.01 -0.23 0.04 0.01 0.25 0.06 0.03 0.37 9 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 10 1 0.22 0.00 0.55 0.22 0.00 0.55 0.00 0.00 -0.01 11 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 0.02 -0.04 12 1 0.02 -0.07 0.04 0.04 -0.13 0.06 0.09 -0.28 0.13 13 1 -0.03 -0.01 -0.20 -0.05 -0.02 -0.27 0.06 0.02 0.34 14 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 0.02 0.04 15 1 0.02 0.07 0.03 0.04 0.12 0.06 -0.10 -0.30 -0.14 16 1 -0.03 0.01 -0.20 -0.04 0.02 -0.27 -0.06 0.03 -0.37 40 41 42 A A A Frequencies -- 3378.0926 3378.5071 3383.0083 Red. masses -- 1.1145 1.1137 1.1122 Frc consts -- 7.4931 7.4894 7.4995 IR Inten -- 0.0071 0.0533 43.2571 Raman Activ -- 121.9870 95.6961 0.1214 Depolar (P) -- 0.6505 0.7376 0.7287 Depolar (U) -- 0.7882 0.8490 0.8431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.15 0.02 0.00 0.05 -0.06 0.00 -0.16 3 6 -0.02 -0.03 -0.05 0.01 0.01 0.03 0.01 0.02 0.04 4 1 0.12 0.36 0.17 -0.06 -0.17 -0.08 -0.09 -0.27 -0.13 5 1 0.07 -0.04 0.45 -0.03 0.02 -0.24 -0.06 0.03 -0.36 6 6 -0.01 0.02 -0.03 -0.02 0.03 -0.05 0.01 -0.02 0.04 7 1 0.06 -0.19 0.09 0.12 -0.35 0.17 -0.09 0.26 -0.12 8 1 0.04 0.02 0.22 0.07 0.03 0.46 -0.05 -0.03 -0.35 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.15 -0.02 0.00 -0.04 -0.07 0.00 -0.16 11 6 0.01 -0.02 0.03 0.02 -0.03 0.05 0.01 -0.02 0.04 12 1 -0.06 0.19 -0.09 -0.12 0.35 -0.17 -0.10 0.29 -0.14 13 1 -0.04 -0.02 -0.23 -0.07 -0.03 -0.45 -0.06 -0.03 -0.38 14 6 0.02 0.03 0.05 -0.01 -0.01 -0.03 0.01 0.02 0.04 15 1 -0.12 -0.34 -0.17 0.07 0.20 0.09 -0.09 -0.26 -0.13 16 1 -0.07 0.03 -0.43 0.04 -0.02 0.28 -0.06 0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.09385 447.49728 730.20905 X 0.99990 0.00083 0.01381 Y -0.00083 1.00000 -0.00002 Z -0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22034 0.19355 0.11862 Rotational constants (GHZ): 4.59112 4.03297 2.47154 1 imaginary frequencies ignored. Zero-point vibrational energy 400707.9 (Joules/Mol) 95.77148 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.43 569.52 603.07 607.26 715.25 (Kelvin) 759.78 826.89 1260.58 1261.31 1302.34 1308.70 1466.27 1564.26 1578.54 1593.32 1633.61 1636.25 1676.10 1758.08 1794.58 1823.04 1968.00 2002.19 2031.33 2035.07 2266.39 2310.62 2413.87 2416.40 2418.18 2492.01 4746.72 4747.53 4753.69 4756.65 4772.31 4776.04 4852.24 4860.32 4860.91 4867.39 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124115 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.888 7.780 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814738D-57 -57.088982 -131.452239 Total V=0 0.129395D+14 13.111919 30.191309 Vib (Bot) 0.217274D-69 -69.662993 -160.404968 Vib (Bot) 1 0.948212D+00 -0.023095 -0.053177 Vib (Bot) 2 0.451644D+00 -0.345204 -0.794862 Vib (Bot) 3 0.419185D+00 -0.377594 -0.869443 Vib (Bot) 4 0.415364D+00 -0.381572 -0.878601 Vib (Bot) 5 0.331449D+00 -0.479583 -1.104281 Vib (Bot) 6 0.303393D+00 -0.517994 -1.192725 Vib (Bot) 7 0.266542D+00 -0.574234 -1.322222 Vib (V=0) 0.345071D+01 0.537908 1.238580 Vib (V=0) 1 0.157196D+01 0.196442 0.452325 Vib (V=0) 2 0.117378D+01 0.069587 0.160231 Vib (V=0) 3 0.115247D+01 0.061629 0.141907 Vib (V=0) 4 0.115002D+01 0.060706 0.139780 Vib (V=0) 5 0.109988D+01 0.041346 0.095203 Vib (V=0) 6 0.108485D+01 0.035369 0.081440 Vib (V=0) 7 0.106661D+01 0.028005 0.064484 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128296D+06 5.108213 11.762096 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020110 0.000001333 -0.000049676 2 1 -0.000009537 0.000005177 -0.000007976 3 6 0.000026234 0.000050895 0.000140090 4 1 -0.000003808 -0.000022467 -0.000015956 5 1 -0.000044946 -0.000030066 -0.000003850 6 6 0.000004515 0.000023842 -0.000071385 7 1 0.000002301 0.000027332 0.000053804 8 1 -0.000002239 -0.000002549 0.000005720 9 6 -0.000003687 -0.000083064 -0.000120579 10 1 0.000001048 0.000016014 0.000003239 11 6 0.000039350 0.000058335 0.000000108 12 1 0.000024927 0.000010793 0.000011468 13 1 0.000034420 -0.000031675 -0.000003313 14 6 -0.000095647 0.000009873 0.000053200 15 1 0.000025692 -0.000024964 0.000009905 16 1 -0.000018734 -0.000008810 -0.000004801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140090 RMS 0.000041507 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058692 RMS 0.000020436 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06292 0.00626 0.01016 0.01102 0.01486 Eigenvalues --- 0.01607 0.01901 0.02603 0.02704 0.03473 Eigenvalues --- 0.03640 0.03965 0.04525 0.04682 0.04984 Eigenvalues --- 0.06203 0.06417 0.07289 0.07688 0.08194 Eigenvalues --- 0.08578 0.09041 0.10000 0.12043 0.13723 Eigenvalues --- 0.14547 0.16333 0.17397 0.32078 0.35804 Eigenvalues --- 0.36112 0.36966 0.38732 0.38947 0.39201 Eigenvalues --- 0.39319 0.39391 0.39630 0.39777 0.45199 Eigenvalues --- 0.51513 0.54481 Eigenvectors required to have negative eigenvalues: R6 R10 D19 D5 D2 1 0.50228 -0.45899 -0.17715 0.17350 0.16754 A14 R2 D8 R14 R3 1 -0.14828 -0.14602 0.14467 -0.14321 0.14294 Angle between quadratic step and forces= 54.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049012 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R2 2.62535 -0.00001 0.00000 -0.00002 -0.00002 2.62534 R3 2.62522 0.00003 0.00000 0.00012 0.00012 2.62534 R4 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R5 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R6 3.81821 -0.00005 0.00000 -0.00015 -0.00015 3.81806 R7 4.52098 -0.00001 0.00000 -0.00028 -0.00028 4.52070 R8 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R9 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R10 3.81875 -0.00001 0.00000 -0.00069 -0.00069 3.81806 R11 4.52083 0.00000 0.00000 -0.00013 -0.00013 4.52070 R12 4.81048 0.00000 0.00000 0.00012 0.00012 4.81060 R13 2.03303 0.00001 0.00000 0.00004 0.00004 2.03306 R14 2.62536 0.00004 0.00000 -0.00002 -0.00002 2.62534 R15 2.62524 0.00005 0.00000 0.00010 0.00010 2.62534 R16 2.03328 0.00002 0.00000 0.00006 0.00006 2.03333 R17 2.02996 0.00003 0.00000 0.00006 0.00006 2.03002 R18 2.03342 -0.00004 0.00000 -0.00009 -0.00009 2.03333 R19 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 A1 2.06270 0.00001 0.00000 0.00012 0.00012 2.06283 A2 2.06297 0.00000 0.00000 -0.00014 -0.00014 2.06283 A3 2.10322 -0.00001 0.00000 -0.00008 -0.00008 2.10314 A4 2.07713 0.00001 0.00000 -0.00005 -0.00005 2.07707 A5 2.07526 -0.00006 0.00000 -0.00051 -0.00051 2.07474 A6 1.77711 0.00003 0.00000 0.00051 0.00051 1.77762 A7 1.98640 0.00002 0.00000 0.00011 0.00011 1.98651 A8 1.75492 0.00000 0.00000 0.00037 0.00037 1.75528 A9 2.07708 0.00001 0.00000 -0.00001 -0.00001 2.07707 A10 2.07460 0.00000 0.00000 0.00014 0.00014 2.07474 A11 1.77762 0.00001 0.00000 0.00000 0.00000 1.77762 A12 1.98644 0.00000 0.00000 0.00007 0.00007 1.98651 A13 1.75593 -0.00004 0.00000 -0.00065 -0.00065 1.75528 A14 1.27487 -0.00001 0.00000 -0.00036 -0.00036 1.27451 A15 2.06293 -0.00002 0.00000 -0.00010 -0.00010 2.06283 A16 2.06294 -0.00003 0.00000 -0.00011 -0.00011 2.06283 A17 2.10273 0.00005 0.00000 0.00041 0.00041 2.10314 A18 1.77793 -0.00004 0.00000 -0.00030 -0.00030 1.77762 A19 1.75502 0.00001 0.00000 0.00027 0.00027 1.75528 A20 1.68350 -0.00001 0.00000 -0.00034 -0.00034 1.68316 A21 1.57961 -0.00004 0.00000 -0.00007 -0.00007 1.57954 A22 1.49295 0.00002 0.00000 0.00003 0.00003 1.49297 A23 2.14128 -0.00001 0.00000 -0.00036 -0.00036 2.14092 A24 2.07708 0.00002 0.00000 -0.00001 -0.00001 2.07707 A25 2.07442 0.00001 0.00000 0.00033 0.00033 2.07474 A26 1.98662 -0.00002 0.00000 -0.00011 -0.00011 1.98651 A27 1.77799 -0.00004 0.00000 -0.00036 -0.00036 1.77762 A28 1.75525 0.00001 0.00000 0.00003 0.00003 1.75528 A29 1.68291 0.00001 0.00000 0.00025 0.00025 1.68316 A30 1.58004 -0.00003 0.00000 -0.00050 -0.00050 1.57954 A31 2.14065 0.00001 0.00000 0.00026 0.00026 2.14092 A32 2.07710 0.00001 0.00000 -0.00002 -0.00002 2.07707 A33 2.07458 0.00001 0.00000 0.00017 0.00017 2.07474 A34 1.98660 -0.00002 0.00000 -0.00009 -0.00009 1.98651 D1 0.31512 0.00003 0.00000 0.00045 0.00045 0.31556 D2 2.87139 -0.00002 0.00000 -0.00036 -0.00036 2.87103 D3 -1.59193 0.00001 0.00000 -0.00031 -0.00031 -1.59224 D4 3.10255 0.00003 0.00000 0.00014 0.00014 3.10268 D5 -0.62436 -0.00002 0.00000 -0.00067 -0.00067 -0.62503 D6 1.19550 0.00000 0.00000 -0.00062 -0.00062 1.19487 D7 -0.31604 0.00003 0.00000 0.00048 0.00048 -0.31556 D8 -2.87112 0.00001 0.00000 0.00009 0.00009 -2.87103 D9 1.59255 -0.00001 0.00000 -0.00031 -0.00031 1.59224 D10 -3.10342 0.00002 0.00000 0.00074 0.00074 -3.10268 D11 0.62468 0.00001 0.00000 0.00035 0.00035 0.62503 D12 -1.19483 -0.00001 0.00000 -0.00005 -0.00005 -1.19487 D13 -0.96047 0.00003 0.00000 0.00097 0.00097 -0.95950 D14 -3.10553 0.00002 0.00000 0.00099 0.00099 -3.10453 D15 1.15726 0.00003 0.00000 0.00113 0.00113 1.15839 D16 -3.10525 0.00001 0.00000 0.00072 0.00072 -3.10453 D17 1.03289 0.00000 0.00000 0.00073 0.00073 1.03362 D18 -0.98751 0.00001 0.00000 0.00087 0.00087 -0.98664 D19 -2.24415 -0.00001 0.00000 -0.00031 -0.00031 -2.24446 D20 1.45495 -0.00003 0.00000 -0.00066 -0.00066 1.45430 D21 0.95883 0.00000 0.00000 0.00068 0.00068 0.95950 D22 3.10400 0.00000 0.00000 0.00053 0.00053 3.10453 D23 -1.15891 -0.00001 0.00000 0.00052 0.00052 -1.15839 D24 3.10411 0.00000 0.00000 0.00043 0.00043 3.10453 D25 -1.03390 0.00000 0.00000 0.00029 0.00029 -1.03362 D26 0.98637 -0.00001 0.00000 0.00027 0.00027 0.98664 D27 -2.17603 -0.00001 0.00000 0.00026 0.00026 -2.17578 D28 -1.59149 -0.00001 0.00000 -0.00075 -0.00075 -1.59224 D29 -1.17046 -0.00002 0.00000 -0.00062 -0.00062 -1.17108 D30 0.31620 -0.00001 0.00000 -0.00063 -0.00063 0.31556 D31 2.87131 0.00001 0.00000 -0.00028 -0.00028 2.87103 D32 1.19504 0.00000 0.00000 -0.00016 -0.00016 1.19487 D33 1.61607 0.00000 0.00000 -0.00003 -0.00003 1.61604 D34 3.10273 0.00000 0.00000 -0.00004 -0.00004 3.10268 D35 -0.62534 0.00003 0.00000 0.00031 0.00031 -0.62503 D36 1.59240 0.00000 0.00000 -0.00016 -0.00016 1.59224 D37 1.17114 0.00000 0.00000 -0.00006 -0.00006 1.17108 D38 -0.31562 0.00001 0.00000 0.00005 0.00005 -0.31556 D39 -2.87101 -0.00001 0.00000 -0.00002 -0.00002 -2.87103 D40 -1.19413 -0.00002 0.00000 -0.00075 -0.00075 -1.19487 D41 -1.61538 -0.00002 0.00000 -0.00065 -0.00065 -1.61604 D42 -3.10215 -0.00001 0.00000 -0.00054 -0.00054 -3.10268 D43 0.62565 -0.00002 0.00000 -0.00061 -0.00061 0.62503 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001728 0.001800 YES RMS Displacement 0.000490 0.001200 YES Predicted change in Energy=-2.324268D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0205 -DE/DX = 0.0 ! ! R7 R(5,11) 2.3924 -DE/DX = 0.0 ! ! R8 R(6,7) 1.076 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R10 R(6,14) 2.0208 -DE/DX = 0.0 ! ! R11 R(8,14) 2.3923 -DE/DX = 0.0 ! ! R12 R(8,15) 2.5456 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R16 R(11,12) 1.076 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,15) 1.076 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1843 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1992 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5056 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0107 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.9035 -DE/DX = -0.0001 ! ! A6 A(1,3,11) 101.8211 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8125 -DE/DX = 0.0 ! ! A8 A(4,3,11) 100.5493 -DE/DX = 0.0 ! ! A9 A(1,6,7) 119.008 -DE/DX = 0.0 ! ! A10 A(1,6,8) 118.866 -DE/DX = 0.0 ! ! A11 A(1,6,14) 101.8503 -DE/DX = 0.0 ! ! A12 A(7,6,8) 113.8149 -DE/DX = 0.0 ! ! A13 A(7,6,14) 100.6074 -DE/DX = 0.0 ! ! A14 A(6,8,15) 73.0446 -DE/DX = 0.0 ! ! A15 A(10,9,11) 118.1971 -DE/DX = 0.0 ! ! A16 A(10,9,14) 118.1978 -DE/DX = 0.0 ! ! A17 A(11,9,14) 120.4777 -DE/DX = 0.0001 ! ! A18 A(3,11,9) 101.8677 -DE/DX = 0.0 ! ! A19 A(3,11,12) 100.5552 -DE/DX = 0.0 ! ! A20 A(3,11,13) 96.4573 -DE/DX = 0.0 ! ! A21 A(5,11,9) 90.5049 -DE/DX = 0.0 ! ! A22 A(5,11,12) 85.5397 -DE/DX = 0.0 ! ! A23 A(5,11,13) 122.6861 -DE/DX = 0.0 ! ! A24 A(9,11,12) 119.008 -DE/DX = 0.0 ! ! A25 A(9,11,13) 118.8554 -DE/DX = 0.0 ! ! A26 A(12,11,13) 113.8249 -DE/DX = 0.0 ! ! A27 A(6,14,9) 101.8712 -DE/DX = 0.0 ! ! A28 A(6,14,15) 100.5686 -DE/DX = 0.0 ! ! A29 A(6,14,16) 96.4235 -DE/DX = 0.0 ! ! A30 A(8,14,9) 90.5296 -DE/DX = 0.0 ! ! A31 A(8,14,16) 122.6504 -DE/DX = 0.0 ! ! A32 A(9,14,15) 119.0088 -DE/DX = 0.0 ! ! A33 A(9,14,16) 118.8646 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.8237 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0548 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5186 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.211 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7629 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.7733 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 68.4971 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.108 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.5033 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 91.2467 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.8131 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 35.7916 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -68.4585 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -55.0311 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.9335 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 66.3061 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.9177 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 59.18 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.5804 -DE/DX = 0.0 ! ! D19 D(1,6,8,15) -128.5805 -DE/DX = 0.0 ! ! D20 D(7,6,8,15) 83.3628 -DE/DX = 0.0 ! ! D21 D(1,6,14,9) 54.9366 -DE/DX = 0.0 ! ! D22 D(1,6,14,15) 177.8462 -DE/DX = 0.0 ! ! D23 D(1,6,14,16) -66.4006 -DE/DX = 0.0 ! ! D24 D(7,6,14,9) 177.8522 -DE/DX = 0.0 ! ! D25 D(7,6,14,15) -59.2382 -DE/DX = 0.0 ! ! D26 D(7,6,14,16) 56.515 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -124.6776 -DE/DX = 0.0 ! ! D28 D(10,9,11,3) -91.1857 -DE/DX = 0.0 ! ! D29 D(10,9,11,5) -67.0623 -DE/DX = 0.0 ! ! D30 D(10,9,11,12) 18.1168 -DE/DX = 0.0 ! ! D31 D(10,9,11,13) 164.5141 -DE/DX = 0.0 ! ! D32 D(14,9,11,3) 68.4707 -DE/DX = 0.0 ! ! D33 D(14,9,11,5) 92.5941 -DE/DX = 0.0 ! ! D34 D(14,9,11,12) 177.7732 -DE/DX = 0.0 ! ! D35 D(14,9,11,13) -35.8295 -DE/DX = 0.0 ! ! D36 D(10,9,14,6) 91.2379 -DE/DX = 0.0 ! ! D37 D(10,9,14,8) 67.1016 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -18.0836 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -164.4968 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -68.4184 -DE/DX = 0.0 ! ! D41 D(11,9,14,8) -92.5547 -DE/DX = 0.0 ! ! D42 D(11,9,14,15) -177.7399 -DE/DX = 0.0 ! ! D43 D(11,9,14,16) 35.8469 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RHF|3-21G|C6H10|LH2313|24-Nov-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||ch air_ts_guess_lh2313||0,1|C,-0.0172737489,-1.3919425185,-0.6606366236|H ,0.0771861692,-2.3306360062,-0.1435225443|C,1.1228331695,-0.6149834817 ,-0.8236814313|H,2.0886530355,-1.0745541183,-0.7064765522|H,1.10750681 55,0.1856662143,-1.5397470476|C,-1.2798400094,-0.8208784903,-0.7591374 597|H,-2.1458453207,-1.4376324468,-0.5935222718|H,-1.4384237682,-0.032 805893,-1.4717448001|C,-0.1954374514,1.1255348306,0.72547571|H,-0.2890 294544,2.064292566,0.2083817783|C,1.0666799432,0.5532774971,0.82388704 43|H,1.9332122778,1.1692470053,0.6583595697|H,1.224348151,-0.235019719 ,1.5363825798|C,-1.3358205474,0.3489186981,0.8876935955|H,-2.301468081 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Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 24 15:52:39 2015.