Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1644. 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 04-Mar-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(b ).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 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=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.29279 0.51384 -0.03042 H 0.29279 1.58948 -0.03042 C 0.29279 -0.13478 1.19733 H 0.29279 0.41317 2.11897 H 0.29279 -1.20701 1.25866 C 0.29279 -0.13478 -1.25817 H 0.29279 0.41317 -2.17981 H 0.29279 -1.20701 -1.3195 C -1.9011 -1.35699 0.12729 H -2.02831 -2.4206 0.0296 C -1.84577 -0.60081 -1.03598 H -1.92662 -1.05645 -2.00321 H -1.72003 0.46517 -0.99966 C -1.80301 -0.83044 1.40838 H -1.85177 -1.45845 2.27608 H -1.67514 0.22407 1.56682 Add virtual bond connecting atoms H13 and C6 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and H5 Dist= 4.03D+00. Add virtual bond connecting atoms H16 and C3 Dist= 3.84D+00. Add virtual bond connecting atoms H16 and H4 Dist= 3.88D+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) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R6 R(3,16) 2.0342 calculate D2E/DX2 analytically ! ! R7 R(4,16) 2.0526 calculate D2E/DX2 analytically ! ! R8 R(5,14) 2.1346 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0722 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R11 R(6,13) 2.1162 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0722 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8473 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8473 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.3054 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.4197 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1212 calculate D2E/DX2 analytically ! ! A6 A(1,3,16) 94.4852 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 117.4591 calculate D2E/DX2 analytically ! ! A8 A(5,3,16) 99.5405 calculate D2E/DX2 analytically ! ! A9 A(3,5,14) 80.089 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 121.4197 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 121.1212 calculate D2E/DX2 analytically ! ! A12 A(1,6,13) 76.0874 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A14 A(7,6,13) 87.7146 calculate D2E/DX2 analytically ! ! A15 A(8,6,13) 106.859 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.8473 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.8473 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 124.3054 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 121.4197 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 121.1212 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 117.4591 calculate D2E/DX2 analytically ! ! A22 A(6,13,11) 79.9701 calculate D2E/DX2 analytically ! ! A23 A(5,14,9) 86.431 calculate D2E/DX2 analytically ! ! A24 A(5,14,15) 89.8898 calculate D2E/DX2 analytically ! ! A25 A(5,14,16) 93.822 calculate D2E/DX2 analytically ! ! A26 A(9,14,15) 121.4197 calculate D2E/DX2 analytically ! ! A27 A(9,14,16) 121.1212 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! A29 A(3,16,14) 85.1346 calculate D2E/DX2 analytically ! ! A30 A(4,16,14) 104.1399 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,16) 76.0212 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -180.0 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,16) -103.9788 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -180.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) -78.4945 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,13) 101.5055 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,14) -94.6639 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,14) 85.3361 calculate D2E/DX2 analytically ! ! D15 D(16,3,5,14) 6.5282 calculate D2E/DX2 analytically ! ! D16 D(1,3,16,14) 109.6992 calculate D2E/DX2 analytically ! ! D17 D(5,3,16,14) -12.9091 calculate D2E/DX2 analytically ! ! D18 D(3,5,14,9) 108.6982 calculate D2E/DX2 analytically ! ! D19 D(3,5,14,15) -129.806 calculate D2E/DX2 analytically ! ! D20 D(3,5,14,16) -12.2887 calculate D2E/DX2 analytically ! ! D21 D(1,6,13,11) -118.1992 calculate D2E/DX2 analytically ! ! D22 D(7,6,13,11) 118.6139 calculate D2E/DX2 analytically ! ! D23 D(8,6,13,11) 0.5723 calculate D2E/DX2 analytically ! ! D24 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D25 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D26 D(14,9,11,12) -180.0 calculate D2E/DX2 analytically ! ! D27 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D28 D(10,9,14,5) 87.687 calculate D2E/DX2 analytically ! ! D29 D(10,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(10,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D31 D(11,9,14,5) -92.313 calculate D2E/DX2 analytically ! ! D32 D(11,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D33 D(11,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D34 D(9,11,13,6) 95.1635 calculate D2E/DX2 analytically ! ! D35 D(12,11,13,6) -84.8365 calculate D2E/DX2 analytically ! ! D36 D(5,14,16,3) 6.3783 calculate D2E/DX2 analytically ! ! D37 D(5,14,16,4) -17.5606 calculate D2E/DX2 analytically ! ! D38 D(9,14,16,3) -81.7566 calculate D2E/DX2 analytically ! ! D39 D(9,14,16,4) -105.6956 calculate D2E/DX2 analytically ! ! D40 D(15,14,16,3) 98.2434 calculate D2E/DX2 analytically ! ! D41 D(15,14,16,4) 74.3044 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.292791 0.513837 -0.030420 2 1 0 0.292791 1.589481 -0.030420 3 6 0 0.292791 -0.134777 1.197329 4 1 0 0.292791 0.413171 2.118969 5 1 0 0.292791 -1.207008 1.258664 6 6 0 0.292791 -0.134777 -1.258168 7 1 0 0.292791 0.413171 -2.179808 8 1 0 0.292791 -1.207008 -1.319503 9 6 0 -1.901101 -1.356986 0.127291 10 1 0 -2.028312 -2.420605 0.029599 11 6 0 -1.845771 -0.600811 -1.035982 12 1 0 -1.926623 -1.056446 -2.003209 13 1 0 -1.720031 0.465168 -0.999657 14 6 0 -1.803013 -0.830436 1.408381 15 1 0 -1.851768 -1.458446 2.276076 16 1 0 -1.675137 0.224071 1.566819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075644 0.000000 3 C 1.388549 2.116704 0.000000 4 H 2.151745 2.450220 1.072226 0.000000 5 H 2.150126 3.079300 1.073983 1.834422 0.000000 6 C 1.388549 2.116704 2.455497 3.421302 2.735712 7 H 2.151745 2.450220 3.421302 4.298778 3.801062 8 H 2.150126 3.079300 2.735712 3.801062 2.578166 9 C 2.887562 3.676915 2.729824 3.451580 2.472986 10 H 3.741934 4.633779 3.460653 4.217022 2.893257 11 C 2.612861 3.222108 3.127030 3.944024 3.194733 12 H 3.359090 3.977264 4.002339 4.906926 3.948199 13 H 2.234556 2.500991 3.039430 3.712140 3.456535 14 C 2.875694 3.509778 2.218306 2.538482 2.134623 15 H 3.716040 4.382798 2.741337 2.850748 2.386940 16 H 2.551054 2.878934 2.034216 2.052650 2.452690 6 7 8 9 10 6 C 0.000000 7 H 1.072226 0.000000 8 H 1.073983 1.834422 0.000000 9 C 2.868179 3.642709 2.632274 0.000000 10 H 3.502980 4.277766 2.946254 1.075644 0.000000 11 C 2.200000 2.628677 2.240827 1.388549 2.116704 12 H 2.516020 2.667725 2.327213 2.151745 2.450220 13 H 2.116179 2.333862 2.636271 2.150126 3.079300 14 C 3.462199 4.337517 3.460571 1.388549 2.116704 15 H 4.340751 5.287437 4.194108 2.151745 2.450220 16 H 3.461512 4.236239 3.775127 2.150126 3.079300 11 12 13 14 15 11 C 0.000000 12 H 1.072226 0.000000 13 H 1.073983 1.834422 0.000000 14 C 2.455497 3.421302 2.735712 0.000000 15 H 3.421302 4.298778 3.801062 1.072226 0.000000 16 H 2.735712 3.801062 2.578166 1.073983 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249262 0.638719 -0.258002 2 1 0 1.732345 0.899783 -1.182927 3 6 0 0.317197 1.527837 0.260450 4 1 0 0.082280 2.446437 -0.240205 5 1 0 -0.196364 1.319883 1.180478 6 6 0 1.598727 -0.565241 0.339007 7 1 0 2.325823 -1.217862 -0.102677 8 1 0 1.149188 -0.877758 1.262959 9 6 0 -1.264268 -0.696988 0.227866 10 1 0 -1.783219 -1.097324 1.080762 11 6 0 -0.277421 -1.479415 -0.356948 12 1 0 -0.035887 -2.451914 0.024594 13 1 0 0.273550 -1.131498 -1.210661 14 6 0 -1.625260 0.568243 -0.215914 15 1 0 -2.395515 1.132870 0.271499 16 1 0 -1.141623 1.018456 -1.062581 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6889998 3.6790633 2.3264994 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 229.1163234707 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724390. 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) = -231.555607763 A.U. after 14 cycles NFock= 14 Conv=0.19D-08 -V/T= 2.0016 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=4700644. 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= 6.16D-02 9.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-03 1.56D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-05 9.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 5.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-09 6.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.43D-12 3.74D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-14 2.64D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -- -11.17902 -11.17290 -11.16679 -11.16589 -11.16178 Alpha occ. eigenvalues -- -11.16019 -1.09823 -1.03485 -0.95639 -0.87495 Alpha occ. eigenvalues -- -0.77375 -0.74606 -0.66118 -0.64459 -0.61270 Alpha occ. eigenvalues -- -0.58828 -0.54209 -0.52666 -0.51586 -0.50311 Alpha occ. eigenvalues -- -0.45163 -0.31687 -0.26397 Alpha virt. eigenvalues -- 0.12026 0.17797 0.27329 0.28462 0.29659 Alpha virt. eigenvalues -- 0.30149 0.32270 0.35753 0.36678 0.37464 Alpha virt. eigenvalues -- 0.38669 0.39428 0.41354 0.53168 0.54604 Alpha virt. eigenvalues -- 0.58486 0.59456 0.85574 0.89832 0.92565 Alpha virt. eigenvalues -- 0.94004 0.99595 1.00663 1.03425 1.05972 Alpha virt. eigenvalues -- 1.06866 1.06980 1.13454 1.16694 1.20097 Alpha virt. eigenvalues -- 1.20786 1.28218 1.30270 1.32590 1.34067 Alpha virt. eigenvalues -- 1.37018 1.37627 1.40310 1.41568 1.43118 Alpha virt. eigenvalues -- 1.48352 1.56711 1.64555 1.66112 1.72218 Alpha virt. eigenvalues -- 1.74045 1.84758 1.98720 2.20228 2.24019 Alpha virt. eigenvalues -- 2.49310 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.327912 0.404461 0.452050 -0.047477 -0.049253 0.426002 2 H 0.404461 0.450369 -0.037701 -0.001238 0.001746 -0.039843 3 C 0.452050 -0.037701 5.401654 0.394228 0.404064 -0.093057 4 H -0.047477 -0.001238 0.394228 0.462367 -0.019673 0.002320 5 H -0.049253 0.001746 0.404064 -0.019673 0.440761 0.001768 6 C 0.426002 -0.039843 -0.093057 0.002320 0.001768 5.369678 7 H -0.047604 -0.001183 0.002312 -0.000043 0.000000 0.391305 8 H -0.048483 0.001764 0.001547 -0.000004 0.001269 0.398493 9 C -0.028972 0.000111 -0.042470 0.001237 -0.010820 -0.025925 10 H -0.000017 0.000001 0.000258 -0.000012 0.000209 0.000011 11 C -0.059197 0.000102 -0.020448 0.000197 0.000638 0.049004 12 H 0.001279 -0.000012 0.000223 -0.000001 -0.000007 -0.005278 13 H -0.020463 0.000475 0.000492 -0.000008 0.000103 -0.029298 14 C -0.028354 0.000219 0.021244 -0.007777 -0.019332 -0.007757 15 H 0.000744 -0.000005 -0.001633 0.000016 -0.000787 0.000006 16 H -0.009124 0.000305 -0.023691 -0.002690 -0.000189 0.000194 7 8 9 10 11 12 1 C -0.047604 -0.048483 -0.028972 -0.000017 -0.059197 0.001279 2 H -0.001183 0.001764 0.000111 0.000001 0.000102 -0.000012 3 C 0.002312 0.001547 -0.042470 0.000258 -0.020448 0.000223 4 H -0.000043 -0.000004 0.001237 -0.000012 0.000197 -0.000001 5 H 0.000000 0.001269 -0.010820 0.000209 0.000638 -0.000007 6 C 0.391305 0.398493 -0.025925 0.000011 0.049004 -0.005278 7 H 0.454433 -0.019610 0.000737 -0.000004 -0.004249 -0.000167 8 H -0.019610 0.435848 -0.005560 0.000337 -0.015964 -0.001191 9 C 0.000737 -0.005560 5.289541 0.405072 0.430626 -0.046490 10 H -0.000004 0.000337 0.405072 0.451125 -0.038339 -0.001300 11 C -0.004249 -0.015964 0.430626 -0.038339 5.389878 0.391668 12 H -0.000167 -0.001191 -0.046490 -0.001300 0.391668 0.457721 13 H -0.000578 0.001489 -0.050479 0.001794 0.409330 -0.020070 14 C 0.000023 0.000273 0.442671 -0.038628 -0.091057 0.002331 15 H 0.000000 0.000002 -0.046662 -0.001275 0.002242 -0.000041 16 H -0.000001 0.000028 -0.048820 0.001736 0.002059 -0.000006 13 14 15 16 1 C -0.020463 -0.028354 0.000744 -0.009124 2 H 0.000475 0.000219 -0.000005 0.000305 3 C 0.000492 0.021244 -0.001633 -0.023691 4 H -0.000008 -0.007777 0.000016 -0.002690 5 H 0.000103 -0.019332 -0.000787 -0.000189 6 C -0.029298 -0.007757 0.000006 0.000194 7 H -0.000578 0.000023 0.000000 -0.000001 8 H 0.001489 0.000273 0.000002 0.000028 9 C -0.050479 0.442671 -0.046662 -0.048820 10 H 0.001794 -0.038628 -0.001275 0.001736 11 C 0.409330 -0.091057 0.002242 0.002059 12 H -0.020070 0.002331 -0.000041 -0.000006 13 H 0.454089 0.001725 0.000006 0.001296 14 C 0.001725 5.370759 0.391623 0.404886 15 H 0.000006 0.391623 0.458060 -0.020330 16 H 0.001296 0.404886 -0.020330 0.442396 Mulliken charges: 1 1 C -0.273505 2 H 0.220427 3 C -0.459071 4 H 0.218557 5 H 0.249504 6 C -0.437625 7 H 0.224628 8 H 0.249762 9 C -0.263798 10 H 0.219033 11 C -0.446489 12 H 0.221344 13 H 0.250097 14 C -0.442850 15 H 0.218034 16 H 0.251952 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053078 3 C 0.008990 6 C 0.036765 9 C -0.044765 11 C 0.024952 14 C 0.027136 APT charges: 1 1 C -0.528767 2 H 0.504142 3 C -0.848246 4 H 0.512858 5 H 0.317211 6 C -0.829500 7 H 0.555240 8 H 0.318860 9 C -0.549933 10 H 0.521826 11 C -0.821597 12 H 0.521361 13 H 0.293211 14 C -0.840036 15 H 0.572284 16 H 0.301086 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024625 3 C -0.018177 6 C 0.044601 9 C -0.028107 11 C -0.007026 14 C 0.033334 Electronic spatial extent (au): = 589.3074 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0851 Y= -0.0884 Z= 0.0725 Tot= 0.1425 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3735 YY= -38.0377 ZZ= -38.9287 XY= -4.4900 XZ= -4.2669 YZ= -2.8257 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9269 YY= 1.4089 ZZ= 0.5179 XY= -4.4900 XZ= -4.2669 YZ= -2.8257 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3689 YYY= -0.9483 ZZZ= 0.5690 XYY= -0.6724 XXY= -1.0761 XXZ= 0.7017 XZZ= 0.7150 YZZ= 0.4525 YYZ= -0.0946 XYZ= -0.0045 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -410.4121 YYYY= -315.5523 ZZZZ= -87.1849 XXXY= -21.5080 XXXZ= -23.0686 YYYX= -15.7388 YYYZ= -13.9549 ZZZX= -8.2685 ZZZY= -5.7749 XXYY= -121.8550 XXZZ= -83.0812 YYZZ= -70.3271 XXYZ= -3.5246 YYXZ= -6.8365 ZZXY= -1.9845 N-N= 2.291163234707D+02 E-N=-9.962900375887D+02 KE= 2.311816579165D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.392 -4.390 73.389 -2.174 -2.381 41.265 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 0.046115803 -0.007679024 0.016044408 2 1 -0.001877904 0.000695735 -0.000251990 3 6 -0.006588904 -0.006209623 -0.016506076 4 1 0.008243706 -0.000004059 -0.000783092 5 1 0.028817909 0.006572597 0.001442411 6 6 -0.029983145 -0.015484520 0.019038366 7 1 0.002438710 -0.000071024 0.000141662 8 1 0.024962409 0.004445471 -0.001241379 9 6 -0.031364013 0.008298564 0.006429285 10 1 0.002266223 -0.000651402 -0.000002464 11 6 0.024192482 0.008628327 0.001379347 12 1 -0.009455714 0.000998052 0.000366344 13 1 -0.036562209 -0.005609527 -0.002549805 14 6 0.011354499 0.011133440 -0.025895236 15 1 0.001964290 -0.000412381 -0.000035774 16 1 -0.034524143 -0.004650627 0.002423993 ------------------------------------------------------------------- Cartesian Forces: Max 0.046115803 RMS 0.015323444 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027808882 RMS 0.007773016 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07934 0.00449 0.00993 0.01313 0.01679 Eigenvalues --- 0.01740 0.01826 0.02006 0.02151 0.02340 Eigenvalues --- 0.02665 0.03475 0.03796 0.04000 0.04695 Eigenvalues --- 0.05422 0.07530 0.08476 0.09087 0.10452 Eigenvalues --- 0.10549 0.11340 0.12256 0.13855 0.15290 Eigenvalues --- 0.15638 0.17817 0.19901 0.32034 0.34084 Eigenvalues --- 0.35960 0.37165 0.38842 0.39101 0.39960 Eigenvalues --- 0.40324 0.40350 0.40485 0.41073 0.44671 Eigenvalues --- 0.48801 0.54075 Eigenvectors required to have negative eigenvalues: A22 A15 D34 D27 D4 1 -0.33644 0.22848 0.18770 -0.18405 0.18365 D6 D9 D25 D39 R13 1 0.18281 0.17426 -0.17081 0.16746 0.16665 RFO step: Lambda0=1.226165653D-03 Lambda=-4.29648500D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.507 Iteration 1 RMS(Cart)= 0.03776616 RMS(Int)= 0.00119650 Iteration 2 RMS(Cart)= 0.00113214 RMS(Int)= 0.00063775 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00063775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 0.00070 0.00000 0.00025 0.00025 2.03293 R2 2.62398 -0.02600 0.00000 -0.00507 -0.00536 2.61862 R3 2.62398 -0.00803 0.00000 -0.02230 -0.02266 2.60132 R4 2.02621 -0.00437 0.00000 -0.00207 -0.00276 2.02345 R5 2.02953 -0.01059 0.00000 -0.01499 -0.01490 2.01464 R6 3.84411 0.01441 0.00000 0.08239 0.08291 3.92703 R7 3.87895 0.01082 0.00000 0.07698 0.07699 3.95594 R8 4.03385 0.02032 0.00000 0.10145 0.10133 4.13518 R9 2.02621 -0.00016 0.00000 0.00009 0.00009 2.02630 R10 2.02953 -0.00437 0.00000 -0.00390 -0.00390 2.02563 R11 3.99900 0.02781 0.00000 0.14194 0.14185 4.14084 R12 2.03267 0.00038 0.00000 0.00030 0.00030 2.03297 R13 2.62398 -0.00961 0.00000 -0.02258 -0.02231 2.60166 R14 2.62398 -0.01181 0.00000 0.00041 0.00079 2.62477 R15 2.02621 -0.00004 0.00000 0.00040 0.00040 2.02661 R16 2.02953 -0.01670 0.00000 -0.01438 -0.01447 2.01507 R17 2.02621 0.00012 0.00000 0.00059 0.00059 2.02680 R18 2.02953 -0.00797 0.00000 -0.01604 -0.01594 2.01359 A1 2.05682 0.00389 0.00000 0.00481 0.00472 2.06154 A2 2.05682 0.00338 0.00000 0.00880 0.00872 2.06554 A3 2.16954 -0.00728 0.00000 -0.01361 -0.01444 2.15510 A4 2.11917 -0.00228 0.00000 -0.00927 -0.01081 2.10837 A5 2.11396 0.00091 0.00000 0.00488 0.00407 2.11803 A6 1.64908 -0.00271 0.00000 -0.01780 -0.01785 1.63123 A7 2.05005 0.00137 0.00000 0.00439 0.00341 2.05346 A8 1.73731 0.00388 0.00000 0.08920 0.08910 1.82641 A9 1.39782 -0.00317 0.00000 -0.08518 -0.08486 1.31296 A10 2.11917 -0.00091 0.00000 0.00410 0.00331 2.12249 A11 2.11396 0.00167 0.00000 -0.00217 -0.00428 2.10968 A12 1.32797 0.01365 0.00000 0.04074 0.04056 1.36854 A13 2.05005 -0.00076 0.00000 -0.00193 -0.00284 2.04721 A14 1.53091 -0.00566 0.00000 -0.01490 -0.01498 1.51593 A15 1.86504 0.01014 0.00000 0.05565 0.05583 1.92087 A16 2.05682 0.00004 0.00000 0.00604 0.00552 2.06234 A17 2.05682 -0.00016 0.00000 -0.00175 -0.00226 2.05457 A18 2.16954 0.00011 0.00000 -0.00430 -0.00403 2.16551 A19 2.11917 0.00029 0.00000 0.00382 0.00341 2.12258 A20 2.11396 -0.00085 0.00000 0.00152 0.00110 2.11506 A21 2.05005 0.00057 0.00000 -0.00534 -0.00571 2.04434 A22 1.39574 0.00158 0.00000 -0.04228 -0.04282 1.35292 A23 1.50851 0.00935 0.00000 0.03213 0.03094 1.53945 A24 1.56887 -0.00346 0.00000 -0.03953 -0.03892 1.52996 A25 1.63750 -0.00056 0.00000 0.07402 0.07347 1.71097 A26 2.11917 -0.00437 0.00000 -0.00957 -0.01017 2.10901 A27 2.11396 0.00766 0.00000 0.02123 0.01923 2.13319 A28 2.05005 -0.00329 0.00000 -0.01166 -0.01165 2.03840 A29 1.48588 -0.00053 0.00000 -0.07826 -0.07807 1.40781 A30 1.81758 -0.00079 0.00000 -0.08138 -0.08053 1.73706 D1 0.00000 -0.00090 0.00000 -0.03399 -0.03401 -0.03401 D2 3.14159 0.00047 0.00000 0.05566 0.05569 -3.08590 D3 1.32682 -0.00262 0.00000 -0.04026 -0.04033 1.28649 D4 -3.14159 0.00639 0.00000 0.01521 0.01508 -3.12651 D5 0.00000 0.00776 0.00000 0.10486 0.10478 0.10478 D6 -1.81477 0.00467 0.00000 0.00894 0.00877 -1.80601 D7 0.00000 0.00830 0.00000 0.04466 0.04464 0.04464 D8 3.14159 -0.01370 0.00000 -0.05164 -0.05155 3.09005 D9 -1.36999 0.00573 0.00000 0.03709 0.03696 -1.33302 D10 3.14159 0.00102 0.00000 -0.00455 -0.00456 3.13703 D11 0.00000 -0.02099 0.00000 -0.10085 -0.10075 -0.10075 D12 1.77160 -0.00156 0.00000 -0.01211 -0.01223 1.75937 D13 -1.65220 0.00100 0.00000 -0.03757 -0.03819 -1.69038 D14 1.48940 0.00232 0.00000 0.04865 0.04879 1.53819 D15 0.11394 0.00052 0.00000 0.00028 0.00094 0.11488 D16 1.91461 -0.00195 0.00000 0.01224 0.01128 1.92589 D17 -0.22531 -0.00299 0.00000 -0.00626 -0.00748 -0.23278 D18 1.89714 0.00556 0.00000 0.01543 0.01717 1.91431 D19 -2.26554 0.00106 0.00000 0.00747 0.00796 -2.25759 D20 -0.21448 -0.00252 0.00000 -0.00474 -0.00574 -0.22021 D21 -2.06296 -0.00394 0.00000 0.00627 0.00549 -2.05748 D22 2.07020 -0.00195 0.00000 0.00570 0.00581 2.07601 D23 0.00999 -0.00050 0.00000 0.00606 0.00719 0.01718 D24 0.00000 0.00263 0.00000 0.02371 0.02396 0.02396 D25 3.14159 -0.00400 0.00000 -0.03036 -0.03033 3.11126 D26 -3.14159 -0.00269 0.00000 -0.01977 -0.01928 3.12232 D27 0.00000 -0.00932 0.00000 -0.07384 -0.07356 -0.07356 D28 1.53043 -0.00272 0.00000 -0.06103 -0.06114 1.46928 D29 0.00000 -0.00478 0.00000 -0.03513 -0.03517 -0.03517 D30 3.14159 0.00196 0.00000 0.04401 0.04447 -3.09712 D31 -1.61117 0.00260 0.00000 -0.01755 -0.01808 -1.62925 D32 3.14159 0.00054 0.00000 0.00835 0.00789 -3.13370 D33 0.00000 0.00727 0.00000 0.08749 0.08753 0.08753 D34 1.66092 -0.01079 0.00000 -0.01179 -0.01104 1.64988 D35 -1.48068 -0.01716 0.00000 -0.06379 -0.06298 -1.54366 D36 0.11132 0.00023 0.00000 -0.00171 -0.00129 0.11004 D37 -0.30649 0.00384 0.00000 0.01381 0.01332 -0.29317 D38 -1.42692 -0.01072 0.00000 -0.08482 -0.08538 -1.51230 D39 -1.84474 -0.00712 0.00000 -0.06931 -0.07077 -1.91550 D40 1.71467 -0.00424 0.00000 -0.00871 -0.00878 1.70589 D41 1.29686 -0.00064 0.00000 0.00680 0.00583 1.30269 Item Value Threshold Converged? Maximum Force 0.027809 0.000450 NO RMS Force 0.007773 0.000300 NO Maximum Displacement 0.165038 0.001800 NO RMS Displacement 0.038035 0.001200 NO Predicted change in Energy=-1.925957D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305094 0.501879 -0.013952 2 1 0 0.282864 1.577404 -0.006828 3 6 0 0.293224 -0.159648 1.203604 4 1 0 0.294042 0.386726 2.124479 5 1 0 0.364585 -1.221941 1.258465 6 6 0 0.287396 -0.144189 -1.229352 7 1 0 0.293150 0.398226 -2.154295 8 1 0 0.355648 -1.212457 -1.285513 9 6 0 -1.914169 -1.339264 0.109284 10 1 0 -2.014856 -2.407158 0.026724 11 6 0 -1.878298 -0.598360 -1.050538 12 1 0 -1.969621 -1.058773 -2.014798 13 1 0 -1.807365 0.465282 -1.024281 14 6 0 -1.778956 -0.799584 1.381956 15 1 0 -1.807843 -1.427215 2.251195 16 1 0 -1.714324 0.250672 1.549811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075778 0.000000 3 C 1.385713 2.117216 0.000000 4 H 2.141558 2.441374 1.070764 0.000000 5 H 2.143395 3.073106 1.066100 1.828324 0.000000 6 C 1.376559 2.111509 2.433012 3.395600 2.712332 7 H 2.142884 2.449935 3.403925 4.278789 3.778488 8 H 2.135035 3.069798 2.703333 3.766859 2.544012 9 C 2.886196 3.653408 2.731595 3.451992 2.554819 10 H 3.721065 4.599715 3.429807 4.187765 2.929789 11 C 2.655605 3.239429 3.160558 3.971169 3.278852 12 H 3.407836 4.006877 4.035716 4.934293 4.023604 13 H 2.341920 2.577030 3.125137 3.786393 3.574216 14 C 2.825886 3.439461 2.176064 2.501198 2.188242 15 H 3.649219 4.300868 2.668081 2.779273 2.397309 16 H 2.566419 2.858689 2.078092 2.093391 2.564241 6 7 8 9 10 6 C 0.000000 7 H 1.072271 0.000000 8 H 1.071919 1.831116 0.000000 9 C 2.840254 3.607620 2.667135 0.000000 10 H 3.463975 4.237206 2.961176 1.075803 0.000000 11 C 2.220017 2.631852 2.328699 1.376741 2.109714 12 H 2.558811 2.694891 2.441792 2.143240 2.447040 13 H 2.191241 2.386125 2.749850 2.133720 3.065709 14 C 3.393860 4.270063 3.441277 1.388967 2.115797 15 H 4.260328 5.211022 4.151520 2.146351 2.439552 16 H 3.447687 4.215699 3.803234 2.154751 3.078014 11 12 13 14 15 11 C 0.000000 12 H 1.072435 0.000000 13 H 1.066327 1.824882 0.000000 14 C 2.442823 3.411960 2.718578 0.000000 15 H 3.404910 4.284930 3.782894 1.072536 0.000000 16 H 2.740357 3.806082 2.584698 1.065547 1.820986 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 1.297001 0.532886 -0.269168 2 1 0 1.768043 0.729600 -1.216122 3 6 0 0.449733 1.497775 0.251723 4 1 0 0.294687 2.425385 -0.260172 5 1 0 -0.004566 1.378829 1.208819 6 6 0 1.523078 -0.684168 0.332982 7 1 0 2.182416 -1.411090 -0.099017 8 1 0 1.112509 -0.905061 1.298201 9 6 0 -1.313938 -0.588099 0.237305 10 1 0 -1.843312 -0.900388 1.120249 11 6 0 -0.437261 -1.476864 -0.343169 12 1 0 -0.293812 -2.463782 0.051206 13 1 0 0.091949 -1.227807 -1.234775 14 6 0 -1.522982 0.707773 -0.216838 15 1 0 -2.214619 1.359658 0.280170 16 1 0 -1.067077 1.078841 -1.105572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6461131 3.7365095 2.3477798 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 229.5744965945 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(b).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998919 0.006355 -0.003992 0.045867 Ang= 5.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724377. 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) = -231.574862493 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0014 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 0.037133429 -0.003253130 0.008157523 2 1 -0.002053778 0.000331612 -0.000136600 3 6 -0.014295645 -0.006923561 -0.007604519 4 1 0.008622234 -0.000381994 0.001058251 5 1 0.025746013 0.000768163 0.001372613 6 6 -0.022484374 -0.011954238 0.011980085 7 1 0.002054184 -0.000122035 -0.000031132 8 1 0.017722119 0.003455093 -0.001688669 9 6 -0.028087279 0.004467867 0.004808599 10 1 0.002143368 -0.000405729 -0.000081986 11 6 0.021869356 0.003841344 -0.000704720 12 1 -0.006934746 0.000405597 0.000450184 13 1 -0.027965061 0.000093239 -0.001656429 14 6 0.018252972 0.008407076 -0.017867384 15 1 0.000795844 -0.000011551 0.000206675 16 1 -0.032518636 0.001282245 0.001737508 ------------------------------------------------------------------- Cartesian Forces: Max 0.037133429 RMS 0.012571399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020186766 RMS 0.005312249 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.07996 0.00599 0.01008 0.01317 0.01681 Eigenvalues --- 0.01735 0.01824 0.02007 0.02152 0.02343 Eigenvalues --- 0.02672 0.03488 0.03804 0.03991 0.04685 Eigenvalues --- 0.05412 0.07498 0.08454 0.09081 0.10418 Eigenvalues --- 0.10530 0.11315 0.12243 0.13747 0.15275 Eigenvalues --- 0.15595 0.17762 0.19866 0.31954 0.34063 Eigenvalues --- 0.35943 0.37153 0.38841 0.39101 0.39960 Eigenvalues --- 0.40323 0.40350 0.40485 0.41111 0.44664 Eigenvalues --- 0.48798 0.54114 Eigenvectors required to have negative eigenvalues: A22 A15 D34 D27 D4 1 0.32593 -0.22426 -0.18691 0.18125 -0.18125 D6 D39 D25 D9 R11 1 -0.18026 -0.17562 0.17075 -0.17055 0.16888 RFO step: Lambda0=1.307233907D-04 Lambda=-3.40014754D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.502 Iteration 1 RMS(Cart)= 0.03490184 RMS(Int)= 0.00123503 Iteration 2 RMS(Cart)= 0.00104366 RMS(Int)= 0.00061832 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00061832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03293 0.00037 0.00000 -0.00014 -0.00014 2.03278 R2 2.61862 -0.01297 0.00000 -0.00382 -0.00404 2.61458 R3 2.60132 -0.00378 0.00000 -0.00596 -0.00602 2.59530 R4 2.02345 -0.00208 0.00000 -0.00058 -0.00113 2.02232 R5 2.01464 -0.00500 0.00000 -0.00571 -0.00570 2.00894 R6 3.92703 0.01092 0.00000 0.08789 0.08844 4.01546 R7 3.95594 0.00892 0.00000 0.09067 0.09070 4.04664 R8 4.13518 0.01473 0.00000 0.09748 0.09728 4.23246 R9 2.02630 -0.00002 0.00000 0.00016 0.00016 2.02646 R10 2.02563 -0.00223 0.00000 -0.00124 -0.00124 2.02439 R11 4.14084 0.02019 0.00000 0.12111 0.12098 4.26183 R12 2.03297 0.00021 0.00000 -0.00006 -0.00006 2.03291 R13 2.60166 -0.00467 0.00000 -0.00618 -0.00596 2.59570 R14 2.62477 -0.00570 0.00000 -0.00253 -0.00244 2.62233 R15 2.02661 0.00001 0.00000 0.00044 0.00044 2.02705 R16 2.01507 -0.00836 0.00000 -0.00607 -0.00592 2.00915 R17 2.02680 0.00015 0.00000 0.00044 0.00044 2.02724 R18 2.01359 -0.00360 0.00000 -0.00692 -0.00700 2.00659 A1 2.06154 0.00221 0.00000 0.00484 0.00452 2.06606 A2 2.06554 0.00194 0.00000 0.00540 0.00510 2.07064 A3 2.15510 -0.00439 0.00000 -0.01251 -0.01319 2.14191 A4 2.10837 -0.00143 0.00000 -0.00599 -0.00745 2.10091 A5 2.11803 0.00047 0.00000 -0.00031 -0.00148 2.11655 A6 1.63123 -0.00196 0.00000 -0.01788 -0.01779 1.61344 A7 2.05346 0.00066 0.00000 -0.00061 -0.00160 2.05186 A8 1.82641 0.00512 0.00000 0.08830 0.08836 1.91477 A9 1.31296 -0.00455 0.00000 -0.08381 -0.08382 1.22914 A10 2.12249 -0.00057 0.00000 0.00051 -0.00058 2.12191 A11 2.10968 0.00024 0.00000 -0.00536 -0.00761 2.10207 A12 1.36854 0.00856 0.00000 0.03338 0.03342 1.40196 A13 2.04721 -0.00089 0.00000 -0.00339 -0.00452 2.04270 A14 1.51593 -0.00349 0.00000 -0.01469 -0.01482 1.50111 A15 1.92087 0.00778 0.00000 0.06938 0.06947 1.99034 A16 2.06234 -0.00007 0.00000 0.00321 0.00280 2.06515 A17 2.05457 -0.00027 0.00000 0.00114 0.00072 2.05529 A18 2.16551 0.00018 0.00000 -0.00603 -0.00612 2.15939 A19 2.12258 0.00010 0.00000 0.00008 -0.00108 2.12150 A20 2.11506 -0.00062 0.00000 0.00314 0.00225 2.11731 A21 2.04434 0.00025 0.00000 -0.00710 -0.00819 2.03615 A22 1.35292 -0.00125 0.00000 -0.07525 -0.07509 1.27783 A23 1.53945 0.00597 0.00000 0.02211 0.02144 1.56088 A24 1.52996 -0.00295 0.00000 -0.03026 -0.02988 1.50008 A25 1.71097 0.00205 0.00000 0.07714 0.07703 1.78800 A26 2.10901 -0.00273 0.00000 -0.00474 -0.00529 2.10372 A27 2.13319 0.00453 0.00000 0.00669 0.00448 2.13767 A28 2.03840 -0.00223 0.00000 -0.00739 -0.00749 2.03091 A29 1.40781 -0.00288 0.00000 -0.08132 -0.08136 1.32646 A30 1.73706 -0.00306 0.00000 -0.08582 -0.08509 1.65197 D1 -0.03401 -0.00171 0.00000 -0.03492 -0.03497 -0.06898 D2 -3.08590 0.00223 0.00000 0.05787 0.05783 -3.02807 D3 1.28649 -0.00276 0.00000 -0.03641 -0.03651 1.24998 D4 -3.12651 0.00419 0.00000 0.02022 0.02005 -3.10645 D5 0.10478 0.00813 0.00000 0.11302 0.11286 0.21765 D6 -1.80601 0.00314 0.00000 0.01874 0.01851 -1.78749 D7 0.04464 0.00622 0.00000 0.05285 0.05276 0.09740 D8 3.09005 -0.00930 0.00000 -0.05120 -0.05110 3.03895 D9 -1.33302 0.00458 0.00000 0.04865 0.04842 -1.28460 D10 3.13703 0.00031 0.00000 -0.00243 -0.00242 3.13461 D11 -0.10075 -0.01521 0.00000 -0.10649 -0.10628 -0.20703 D12 1.75937 -0.00133 0.00000 -0.00663 -0.00676 1.75261 D13 -1.69038 -0.00081 0.00000 -0.03858 -0.03902 -1.72941 D14 1.53819 0.00311 0.00000 0.05167 0.05156 1.58975 D15 0.11488 0.00047 0.00000 -0.00009 0.00043 0.11532 D16 1.92589 -0.00100 0.00000 0.01098 0.01003 1.93593 D17 -0.23278 -0.00207 0.00000 -0.00416 -0.00512 -0.23791 D18 1.91431 0.00386 0.00000 0.01116 0.01233 1.92664 D19 -2.25759 0.00090 0.00000 0.00679 0.00708 -2.25051 D20 -0.22021 -0.00171 0.00000 -0.00288 -0.00363 -0.22384 D21 -2.05748 -0.00215 0.00000 0.00110 -0.00017 -2.05765 D22 2.07601 -0.00082 0.00000 0.00310 0.00309 2.07910 D23 0.01718 0.00045 0.00000 0.00325 0.00429 0.02148 D24 0.02396 0.00268 0.00000 0.04183 0.04192 0.06588 D25 3.11126 -0.00348 0.00000 -0.04574 -0.04593 3.06533 D26 3.12232 -0.00166 0.00000 -0.00531 -0.00500 3.11732 D27 -0.07356 -0.00782 0.00000 -0.09289 -0.09285 -0.16641 D28 1.46928 -0.00361 0.00000 -0.06032 -0.06037 1.40891 D29 -0.03517 -0.00395 0.00000 -0.03862 -0.03872 -0.07388 D30 -3.09712 0.00287 0.00000 0.04538 0.04546 -3.05166 D31 -1.62925 0.00071 0.00000 -0.01342 -0.01375 -1.64300 D32 -3.13370 0.00037 0.00000 0.00828 0.00791 -3.12580 D33 0.08753 0.00719 0.00000 0.09228 0.09208 0.17961 D34 1.64988 -0.00559 0.00000 0.01604 0.01655 1.66643 D35 -1.54366 -0.01149 0.00000 -0.06756 -0.06700 -1.61066 D36 0.11004 0.00018 0.00000 -0.00233 -0.00199 0.10805 D37 -0.29317 0.00248 0.00000 0.00991 0.00937 -0.28380 D38 -1.51230 -0.00905 0.00000 -0.07916 -0.07925 -1.59155 D39 -1.91550 -0.00676 0.00000 -0.06691 -0.06790 -1.98340 D40 1.70589 -0.00246 0.00000 0.00155 0.00157 1.70747 D41 1.30269 -0.00016 0.00000 0.01380 0.01293 1.31562 Item Value Threshold Converged? Maximum Force 0.020187 0.000450 NO RMS Force 0.005312 0.000300 NO Maximum Displacement 0.154111 0.001800 NO RMS Displacement 0.035135 0.001200 NO Predicted change in Energy=-1.573771D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.311313 0.485551 0.001209 2 1 0 0.267302 1.560312 0.010581 3 6 0 0.289520 -0.184043 1.211769 4 1 0 0.293863 0.361831 2.132234 5 1 0 0.433258 -1.236115 1.263099 6 6 0 0.266333 -0.164565 -1.207706 7 1 0 0.277902 0.373347 -2.135316 8 1 0 0.402209 -1.225960 -1.258544 9 6 0 -1.914269 -1.320418 0.095884 10 1 0 -1.982610 -2.391255 0.018917 11 6 0 -1.886521 -0.584151 -1.063372 12 1 0 -1.991124 -1.047399 -2.025184 13 1 0 -1.888918 0.478845 -1.043013 14 6 0 -1.755703 -0.772148 1.360756 15 1 0 -1.771911 -1.397904 2.231965 16 1 0 -1.760075 0.275673 1.532684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075702 0.000000 3 C 1.383578 2.118047 0.000000 4 H 2.134685 2.436898 1.070165 0.000000 5 H 2.138077 3.068607 1.063086 1.824352 0.000000 6 C 1.373372 2.111735 2.419665 3.381279 2.698326 7 H 2.139730 2.452320 3.393199 4.267595 3.763473 8 H 2.127090 3.064668 2.683419 3.745690 2.521854 9 C 2.867700 3.614573 2.719051 3.442750 2.623048 10 H 3.679457 4.547203 3.384857 4.150652 2.952753 11 C 2.666096 3.223515 3.173564 3.982569 3.349462 12 H 3.428909 4.005619 4.052726 4.948860 4.089748 13 H 2.435458 2.632283 3.204536 3.854921 3.694826 14 C 2.775379 3.369850 2.133308 2.466131 2.239722 15 H 3.586572 4.224213 2.600722 2.715517 2.414052 16 H 2.584591 2.842068 2.124892 2.141388 2.677478 6 7 8 9 10 6 C 0.000000 7 H 1.072354 0.000000 8 H 1.071264 1.828104 0.000000 9 C 2.791124 3.557065 2.685046 0.000000 10 H 3.394185 4.170570 2.945705 1.075772 0.000000 11 C 2.198104 2.598190 2.385014 1.373585 2.108603 12 H 2.558081 2.679390 2.519456 2.139948 2.446296 13 H 2.255262 2.428861 2.863926 2.129572 3.061690 14 C 3.324874 4.203597 3.423925 1.387676 2.115072 15 H 4.184125 5.139281 4.115825 2.142221 2.434897 16 H 3.436550 4.197275 3.836838 2.153062 3.074657 11 12 13 14 15 11 C 0.000000 12 H 1.072670 0.000000 13 H 1.063195 1.817837 0.000000 14 C 2.434924 3.405257 2.713086 0.000000 15 H 3.396259 4.277175 3.776421 1.072771 0.000000 16 H 2.737663 3.802937 2.586908 1.061841 1.813834 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 1.318630 0.452511 -0.278089 2 1 0 1.769179 0.597945 -1.244003 3 6 0 0.538847 1.469401 0.243602 4 1 0 0.443359 2.399503 -0.277017 5 1 0 0.156101 1.418538 1.234092 6 6 0 1.442817 -0.773464 0.328305 7 1 0 2.047510 -1.550964 -0.095703 8 1 0 1.088073 -0.922905 1.328020 9 6 0 -1.333906 -0.501896 0.248093 10 1 0 -1.847709 -0.748963 1.160370 11 6 0 -0.538328 -1.459790 -0.331760 12 1 0 -0.470411 -2.451829 0.070570 13 1 0 -0.063740 -1.291166 -1.268090 14 6 0 -1.434052 0.801509 -0.217473 15 1 0 -2.061197 1.512764 0.284166 16 1 0 -1.025214 1.107450 -1.148472 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6160689 3.8260645 2.3852525 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 230.3453753524 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(b).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999414 0.004992 -0.003861 0.033640 Ang= 3.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724421. 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) = -231.590379845 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0013 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 0.030797177 -0.000673205 0.003211152 2 1 -0.002168609 0.000132794 -0.000078751 3 6 -0.017126059 -0.006610482 -0.003314867 4 1 0.008549208 -0.000450549 0.002100676 5 1 0.021798095 -0.001619822 0.001355743 6 6 -0.016998593 -0.008677054 0.008352300 7 1 0.001904119 -0.000078482 -0.000191359 8 1 0.012281859 0.002670605 -0.002124253 9 6 -0.025778813 0.001826829 0.003447745 10 1 0.002015141 -0.000228415 -0.000229665 11 6 0.020000639 0.000825619 -0.001393059 12 1 -0.005326657 -0.000148576 0.000508856 13 1 -0.021459914 0.002668955 -0.000754865 14 6 0.021246781 0.006533658 -0.012758448 15 1 -0.000419725 0.000152260 0.000375018 16 1 -0.029314648 0.003675863 0.001493777 ------------------------------------------------------------------- Cartesian Forces: Max 0.030797177 RMS 0.010786967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014515850 RMS 0.003861838 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07990 0.00769 0.01106 0.01362 0.01684 Eigenvalues --- 0.01741 0.01818 0.02008 0.02149 0.02347 Eigenvalues --- 0.02697 0.03489 0.03808 0.03998 0.04683 Eigenvalues --- 0.05403 0.07462 0.08386 0.09066 0.10300 Eigenvalues --- 0.10469 0.11246 0.12168 0.13661 0.15223 Eigenvalues --- 0.15531 0.17703 0.19746 0.31717 0.34021 Eigenvalues --- 0.35914 0.37115 0.38838 0.39099 0.39960 Eigenvalues --- 0.40322 0.40349 0.40485 0.41243 0.44637 Eigenvalues --- 0.48791 0.54153 Eigenvectors required to have negative eigenvalues: A22 A15 D39 D34 D4 1 -0.31027 0.21655 0.18576 0.18399 0.17877 R11 D6 A8 D38 D27 1 -0.17739 0.17736 -0.17586 0.17362 -0.17233 RFO step: Lambda0=2.015579341D-05 Lambda=-2.59326513D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.03228647 RMS(Int)= 0.00132592 Iteration 2 RMS(Cart)= 0.00101536 RMS(Int)= 0.00068979 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00068979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03278 0.00022 0.00000 -0.00030 -0.00030 2.03248 R2 2.61458 -0.00556 0.00000 -0.00410 -0.00419 2.61040 R3 2.59530 -0.00176 0.00000 0.00548 0.00562 2.60092 R4 2.02232 -0.00066 0.00000 0.00134 0.00093 2.02325 R5 2.00894 -0.00133 0.00000 0.00162 0.00153 2.01047 R6 4.01546 0.00849 0.00000 0.09862 0.09910 4.11456 R7 4.04664 0.00765 0.00000 0.11578 0.11582 4.16246 R8 4.23246 0.01082 0.00000 0.09511 0.09498 4.32744 R9 2.02646 0.00015 0.00000 0.00073 0.00073 2.02719 R10 2.02439 -0.00099 0.00000 0.00041 0.00041 2.02480 R11 4.26183 0.01452 0.00000 0.10472 0.10451 4.36634 R12 2.03291 0.00012 0.00000 -0.00028 -0.00028 2.03263 R13 2.59570 -0.00236 0.00000 0.00443 0.00453 2.60023 R14 2.62233 -0.00214 0.00000 -0.00590 -0.00601 2.61632 R15 2.02705 0.00013 0.00000 0.00061 0.00061 2.02767 R16 2.00915 -0.00287 0.00000 0.00051 0.00077 2.00992 R17 2.02724 0.00022 0.00000 0.00070 0.00070 2.02794 R18 2.00659 -0.00055 0.00000 0.00124 0.00111 2.00770 A1 2.06606 0.00116 0.00000 0.00448 0.00393 2.07000 A2 2.07064 0.00098 0.00000 0.00202 0.00154 2.07218 A3 2.14191 -0.00258 0.00000 -0.01223 -0.01302 2.12889 A4 2.10091 -0.00096 0.00000 -0.00285 -0.00418 2.09673 A5 2.11655 0.00023 0.00000 -0.00493 -0.00638 2.11017 A6 1.61344 -0.00119 0.00000 -0.01311 -0.01281 1.60063 A7 2.05186 -0.00001 0.00000 -0.00650 -0.00746 2.04440 A8 1.91477 0.00490 0.00000 0.07777 0.07790 1.99267 A9 1.22914 -0.00445 0.00000 -0.07375 -0.07402 1.15512 A10 2.12191 -0.00058 0.00000 -0.00520 -0.00653 2.11538 A11 2.10207 -0.00020 0.00000 -0.00598 -0.00848 2.09359 A12 1.40196 0.00556 0.00000 0.03296 0.03296 1.43493 A13 2.04270 -0.00104 0.00000 -0.00735 -0.00875 2.03395 A14 1.50111 -0.00175 0.00000 -0.00971 -0.00974 1.49138 A15 1.99034 0.00529 0.00000 0.07066 0.07059 2.06093 A16 2.06515 -0.00011 0.00000 0.00151 0.00121 2.06636 A17 2.05529 -0.00010 0.00000 0.00398 0.00363 2.05892 A18 2.15939 -0.00008 0.00000 -0.00963 -0.01027 2.14911 A19 2.12150 -0.00018 0.00000 -0.00479 -0.00674 2.11476 A20 2.11731 -0.00076 0.00000 -0.00140 -0.00327 2.11404 A21 2.03615 0.00026 0.00000 -0.00750 -0.00944 2.02670 A22 1.27783 -0.00175 0.00000 -0.09144 -0.09103 1.18680 A23 1.56088 0.00403 0.00000 0.01879 0.01857 1.57946 A24 1.50008 -0.00206 0.00000 -0.01696 -0.01679 1.48329 A25 1.78800 0.00286 0.00000 0.07375 0.07397 1.86197 A26 2.10372 -0.00183 0.00000 -0.00200 -0.00262 2.10109 A27 2.13767 0.00253 0.00000 -0.00437 -0.00674 2.13093 A28 2.03091 -0.00156 0.00000 -0.00578 -0.00625 2.02466 A29 1.32646 -0.00349 0.00000 -0.07684 -0.07700 1.24946 A30 1.65197 -0.00364 0.00000 -0.08323 -0.08257 1.56941 D1 -0.06898 -0.00225 0.00000 -0.03924 -0.03933 -0.10831 D2 -3.02807 0.00260 0.00000 0.05456 0.05444 -2.97363 D3 1.24998 -0.00262 0.00000 -0.02929 -0.02939 1.22059 D4 -3.10645 0.00273 0.00000 0.02560 0.02541 -3.08105 D5 0.21765 0.00758 0.00000 0.11940 0.11918 0.33682 D6 -1.78749 0.00237 0.00000 0.03555 0.03535 -1.75215 D7 0.09740 0.00480 0.00000 0.06201 0.06175 0.15915 D8 3.03895 -0.00619 0.00000 -0.04980 -0.04968 2.98927 D9 -1.28460 0.00308 0.00000 0.05055 0.05030 -1.23430 D10 3.13461 -0.00019 0.00000 -0.00286 -0.00293 3.13168 D11 -0.20703 -0.01118 0.00000 -0.11467 -0.11436 -0.32139 D12 1.75261 -0.00190 0.00000 -0.01432 -0.01438 1.73823 D13 -1.72941 -0.00174 0.00000 -0.03840 -0.03862 -1.76802 D14 1.58975 0.00308 0.00000 0.05250 0.05212 1.64187 D15 0.11532 0.00044 0.00000 -0.00110 -0.00076 0.11456 D16 1.93593 -0.00026 0.00000 0.01041 0.00958 1.94550 D17 -0.23791 -0.00143 0.00000 -0.00127 -0.00195 -0.23986 D18 1.92664 0.00288 0.00000 0.00946 0.01024 1.93687 D19 -2.25051 0.00080 0.00000 0.00670 0.00669 -2.24382 D20 -0.22384 -0.00115 0.00000 -0.00064 -0.00117 -0.22501 D21 -2.05765 -0.00139 0.00000 -0.00907 -0.01039 -2.06803 D22 2.07910 -0.00014 0.00000 0.00027 0.00026 2.07936 D23 0.02148 0.00099 0.00000 0.00184 0.00287 0.02434 D24 0.06588 0.00277 0.00000 0.05950 0.05931 0.12519 D25 3.06533 -0.00301 0.00000 -0.05867 -0.05887 3.00646 D26 3.11732 -0.00103 0.00000 0.00424 0.00425 3.12157 D27 -0.16641 -0.00681 0.00000 -0.11393 -0.11393 -0.28034 D28 1.40891 -0.00341 0.00000 -0.05513 -0.05519 1.35372 D29 -0.07388 -0.00352 0.00000 -0.04668 -0.04681 -0.12069 D30 -3.05166 0.00303 0.00000 0.04465 0.04449 -3.00716 D31 -1.64300 0.00037 0.00000 -0.00005 -0.00024 -1.64324 D32 -3.12580 0.00026 0.00000 0.00840 0.00815 -3.11765 D33 0.17961 0.00681 0.00000 0.09973 0.09945 0.27906 D34 1.66643 -0.00233 0.00000 0.04172 0.04182 1.70825 D35 -1.61066 -0.00787 0.00000 -0.07075 -0.07050 -1.68116 D36 0.10805 0.00017 0.00000 -0.00304 -0.00274 0.10531 D37 -0.28380 0.00150 0.00000 0.00672 0.00625 -0.27754 D38 -1.59155 -0.00745 0.00000 -0.07415 -0.07389 -1.66544 D39 -1.98340 -0.00611 0.00000 -0.06439 -0.06490 -2.04829 D40 1.70747 -0.00111 0.00000 0.01329 0.01334 1.72081 D41 1.31562 0.00022 0.00000 0.02305 0.02234 1.33796 Item Value Threshold Converged? Maximum Force 0.014516 0.000450 NO RMS Force 0.003862 0.000300 NO Maximum Displacement 0.145767 0.001800 NO RMS Displacement 0.032499 0.001200 NO Predicted change in Energy=-1.274401D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321189 0.469753 0.014560 2 1 0 0.257558 1.543383 0.022516 3 6 0 0.286909 -0.203683 1.220159 4 1 0 0.298824 0.342069 2.141202 5 1 0 0.498232 -1.245164 1.270485 6 6 0 0.236898 -0.189013 -1.190951 7 1 0 0.255726 0.347277 -2.119829 8 1 0 0.436723 -1.240498 -1.241133 9 6 0 -1.912126 -1.305036 0.086277 10 1 0 -1.946794 -2.377284 0.008508 11 6 0 -1.878058 -0.565635 -1.073658 12 1 0 -2.000063 -1.031112 -2.032702 13 1 0 -1.966054 0.494119 -1.052902 14 6 0 -1.736522 -0.750513 1.342659 15 1 0 -1.749826 -1.372405 2.217132 16 1 0 -1.812046 0.295343 1.513640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075543 0.000000 3 C 1.381362 2.118360 0.000000 4 H 2.130589 2.435916 1.070658 0.000000 5 H 2.132987 3.064530 1.063895 1.821324 0.000000 6 C 1.376348 2.115213 2.411673 3.374778 2.691174 7 H 2.138902 2.453633 3.385269 4.261252 3.753520 8 H 2.124870 3.062500 2.674956 3.736807 2.512376 9 C 2.853545 3.581213 2.708214 3.438600 2.686217 10 H 3.639973 4.497888 3.343960 4.121416 2.975305 11 C 2.663256 3.195373 3.174852 3.987238 3.406395 12 H 3.439780 3.993594 4.061525 4.959030 4.147089 13 H 2.524192 2.683641 3.275603 3.918557 3.807353 14 C 2.736251 3.313773 2.099596 2.444185 2.289981 15 H 3.540335 4.165063 2.551108 2.672481 2.442559 16 H 2.613111 2.839774 2.177331 2.202678 2.787413 6 7 8 9 10 6 C 0.000000 7 H 1.072742 0.000000 8 H 1.071480 1.823704 0.000000 9 C 2.737723 3.506655 2.698755 0.000000 10 H 3.315983 4.099286 2.921479 1.075623 0.000000 11 C 2.151428 2.545764 2.416961 1.375982 2.111370 12 H 2.534102 2.645020 2.570671 2.138420 2.445722 13 H 2.310568 2.469050 2.969456 2.130164 3.061359 14 C 3.260191 4.142827 3.411606 1.384495 2.114369 15 H 4.118558 5.078265 4.093653 2.138088 2.434460 16 H 3.427475 4.180966 3.873570 2.146763 3.070263 11 12 13 14 15 11 C 0.000000 12 H 1.072995 0.000000 13 H 1.063603 1.813145 0.000000 14 C 2.427509 3.397242 2.709337 0.000000 15 H 3.390667 4.270853 3.771444 1.073140 0.000000 16 H 2.727590 3.790959 2.578830 1.062428 1.811120 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 1.344727 0.350351 -0.283627 2 1 0 1.775469 0.440830 -1.264987 3 6 0 0.650574 1.425854 0.235609 4 1 0 0.632754 2.358451 -0.289989 5 1 0 0.341031 1.436496 1.253422 6 6 0 1.335527 -0.884835 0.323467 7 1 0 1.871880 -1.714020 -0.095525 8 1 0 1.041820 -0.974229 1.350022 9 6 0 -1.356696 -0.392048 0.258479 10 1 0 -1.848513 -0.577244 1.196980 11 6 0 -0.646468 -1.417877 -0.321673 12 1 0 -0.673376 -2.410834 0.084075 13 1 0 -0.246302 -1.323528 -1.302600 14 6 0 -1.333245 0.908094 -0.216818 15 1 0 -1.887499 1.678954 0.283389 16 1 0 -0.973781 1.147882 -1.187406 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5984152 3.9140459 2.4232939 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 231.0843049928 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\dsb113\Year 3 Labs\Transition States\Chair and Boat\(b).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999124 0.003679 -0.003627 0.041526 Ang= 4.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602821837 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0013 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 0.024208665 0.000409765 0.000761705 2 1 -0.002064518 0.000032026 -0.000055266 3 6 -0.014402345 -0.005377335 -0.001606115 4 1 0.007752861 -0.000405463 0.002200692 5 1 0.016293524 -0.001786084 0.001344057 6 6 -0.013715060 -0.005165878 0.005676661 7 1 0.002100405 -0.000006850 -0.000313825 8 1 0.007762393 0.001853620 -0.002165813 9 6 -0.022318506 -0.000138226 0.002843469 10 1 0.001812076 -0.000119901 -0.000307805 11 6 0.018492483 -0.000538306 -0.001541623 12 1 -0.003991703 -0.000451685 0.000377040 13 1 -0.015454349 0.002987362 -0.000212069 14 6 0.018612428 0.005423330 -0.008659242 15 1 -0.001029201 0.000174856 0.000410453 16 1 -0.024059155 0.003108771 0.001247682 ------------------------------------------------------------------- Cartesian Forces: Max 0.024208665 RMS 0.008715371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008829502 RMS 0.002756546 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07947 0.00793 0.01195 0.01479 0.01689 Eigenvalues --- 0.01754 0.01829 0.02006 0.02140 0.02333 Eigenvalues --- 0.02700 0.03466 0.03798 0.04013 0.04666 Eigenvalues --- 0.05427 0.07463 0.08287 0.09038 0.10104 Eigenvalues --- 0.10361 0.11136 0.11980 0.13579 0.15111 Eigenvalues --- 0.15425 0.17628 0.19520 0.31362 0.33956 Eigenvalues --- 0.35868 0.37049 0.38833 0.39095 0.39959 Eigenvalues --- 0.40319 0.40347 0.40483 0.41350 0.44593 Eigenvalues --- 0.48779 0.54189 Eigenvectors required to have negative eigenvalues: A22 A15 D39 D34 R11 1 -0.30181 0.21309 0.19127 0.18302 -0.18085 A8 D4 D38 D6 A9 1 -0.17804 0.17755 0.17685 0.17544 0.17067 RFO step: Lambda0=2.887348765D-05 Lambda=-1.78185651D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.603 Iteration 1 RMS(Cart)= 0.02795363 RMS(Int)= 0.00134037 Iteration 2 RMS(Cart)= 0.00099853 RMS(Int)= 0.00075938 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00075938 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03248 0.00015 0.00000 -0.00021 -0.00021 2.03227 R2 2.61040 -0.00168 0.00000 -0.00074 -0.00066 2.60973 R3 2.60092 -0.00061 0.00000 0.00943 0.00959 2.61051 R4 2.02325 -0.00007 0.00000 0.00193 0.00155 2.02480 R5 2.01047 0.00033 0.00000 0.00480 0.00463 2.01510 R6 4.11456 0.00663 0.00000 0.11432 0.11464 4.22920 R7 4.16246 0.00666 0.00000 0.14957 0.14965 4.31211 R8 4.32744 0.00766 0.00000 0.09048 0.09052 4.41796 R9 2.02719 0.00031 0.00000 0.00158 0.00158 2.02877 R10 2.02480 -0.00027 0.00000 0.00130 0.00130 2.02610 R11 4.36634 0.00883 0.00000 0.07555 0.07528 4.44162 R12 2.03263 0.00008 0.00000 -0.00037 -0.00037 2.03226 R13 2.60023 -0.00057 0.00000 0.00828 0.00821 2.60844 R14 2.61632 -0.00024 0.00000 -0.00440 -0.00454 2.61177 R15 2.02767 0.00031 0.00000 0.00102 0.00102 2.02868 R16 2.00992 0.00046 0.00000 0.00573 0.00589 2.01581 R17 2.02794 0.00025 0.00000 0.00107 0.00107 2.02901 R18 2.00770 0.00062 0.00000 0.00485 0.00490 2.01259 A1 2.07000 0.00049 0.00000 0.00188 0.00127 2.07127 A2 2.07218 0.00031 0.00000 -0.00120 -0.00171 2.07047 A3 2.12889 -0.00138 0.00000 -0.01081 -0.01184 2.11705 A4 2.09673 -0.00077 0.00000 -0.00431 -0.00571 2.09102 A5 2.11017 0.00031 0.00000 -0.00569 -0.00729 2.10288 A6 1.60063 -0.00058 0.00000 -0.00816 -0.00766 1.59297 A7 2.04440 -0.00053 0.00000 -0.01245 -0.01347 2.03092 A8 1.99267 0.00352 0.00000 0.06578 0.06574 2.05840 A9 1.15512 -0.00328 0.00000 -0.06331 -0.06365 1.09147 A10 2.11538 -0.00061 0.00000 -0.01059 -0.01188 2.10350 A11 2.09359 -0.00034 0.00000 -0.00673 -0.00913 2.08446 A12 1.43493 0.00378 0.00000 0.03739 0.03737 1.47230 A13 2.03395 -0.00102 0.00000 -0.01143 -0.01290 2.02105 A14 1.49138 -0.00038 0.00000 0.00242 0.00264 1.49402 A15 2.06093 0.00287 0.00000 0.05164 0.05150 2.11243 A16 2.06636 -0.00004 0.00000 0.00184 0.00155 2.06791 A17 2.05892 0.00012 0.00000 0.00466 0.00429 2.06320 A18 2.14911 -0.00049 0.00000 -0.01467 -0.01596 2.13315 A19 2.11476 -0.00025 0.00000 -0.00783 -0.01005 2.10471 A20 2.11404 -0.00123 0.00000 -0.01347 -0.01627 2.09777 A21 2.02670 0.00031 0.00000 -0.00692 -0.00930 2.01740 A22 1.18680 -0.00166 0.00000 -0.08406 -0.08417 1.10263 A23 1.57946 0.00242 0.00000 0.01379 0.01372 1.59318 A24 1.48329 -0.00109 0.00000 -0.00607 -0.00593 1.47736 A25 1.86197 0.00252 0.00000 0.07439 0.07477 1.93675 A26 2.10109 -0.00128 0.00000 -0.00303 -0.00383 2.09726 A27 2.13093 0.00141 0.00000 -0.00921 -0.01162 2.11931 A28 2.02466 -0.00120 0.00000 -0.00820 -0.00906 2.01560 A29 1.24946 -0.00288 0.00000 -0.07474 -0.07483 1.17462 A30 1.56941 -0.00309 0.00000 -0.08417 -0.08339 1.48602 D1 -0.10831 -0.00216 0.00000 -0.04870 -0.04881 -0.15712 D2 -2.97363 0.00210 0.00000 0.04843 0.04823 -2.92540 D3 1.22059 -0.00192 0.00000 -0.02421 -0.02420 1.19639 D4 -3.08105 0.00186 0.00000 0.02137 0.02114 -3.05991 D5 0.33682 0.00613 0.00000 0.11850 0.11818 0.45500 D6 -1.75215 0.00211 0.00000 0.04586 0.04575 -1.70640 D7 0.15915 0.00383 0.00000 0.06753 0.06706 0.22621 D8 2.98927 -0.00378 0.00000 -0.04268 -0.04251 2.94676 D9 -1.23430 0.00171 0.00000 0.03810 0.03799 -1.19631 D10 3.13168 -0.00018 0.00000 -0.00234 -0.00258 3.12910 D11 -0.32139 -0.00779 0.00000 -0.11254 -0.11215 -0.43353 D12 1.73823 -0.00231 0.00000 -0.03177 -0.03165 1.70658 D13 -1.76802 -0.00182 0.00000 -0.04037 -0.04055 -1.80857 D14 1.64187 0.00237 0.00000 0.05275 0.05213 1.69400 D15 0.11456 0.00034 0.00000 -0.00422 -0.00401 0.11055 D16 1.94550 0.00032 0.00000 0.01722 0.01651 1.96201 D17 -0.23986 -0.00095 0.00000 0.00519 0.00476 -0.23510 D18 1.93687 0.00214 0.00000 0.01522 0.01578 1.95265 D19 -2.24382 0.00067 0.00000 0.01109 0.01082 -2.23300 D20 -0.22501 -0.00078 0.00000 0.00424 0.00387 -0.22114 D21 -2.06803 -0.00092 0.00000 -0.01042 -0.01098 -2.07901 D22 2.07936 0.00031 0.00000 0.00772 0.00781 2.08718 D23 0.02434 0.00115 0.00000 0.00965 0.01054 0.03488 D24 0.12519 0.00276 0.00000 0.07106 0.07062 0.19581 D25 3.00646 -0.00262 0.00000 -0.06025 -0.06018 2.94629 D26 3.12157 -0.00063 0.00000 0.00448 0.00420 3.12577 D27 -0.28034 -0.00601 0.00000 -0.12683 -0.12660 -0.40694 D28 1.35372 -0.00265 0.00000 -0.05241 -0.05242 1.30130 D29 -0.12069 -0.00286 0.00000 -0.05362 -0.05373 -0.17442 D30 -3.00716 0.00235 0.00000 0.04424 0.04406 -2.96311 D31 -1.64324 0.00074 0.00000 0.01412 0.01404 -1.62920 D32 -3.11765 0.00052 0.00000 0.01290 0.01273 -3.10492 D33 0.27906 0.00573 0.00000 0.11077 0.11052 0.38958 D34 1.70825 0.00007 0.00000 0.06057 0.06011 1.76836 D35 -1.68116 -0.00511 0.00000 -0.06450 -0.06447 -1.74563 D36 0.10531 0.00015 0.00000 -0.00497 -0.00462 0.10069 D37 -0.27754 0.00089 0.00000 0.00292 0.00251 -0.27503 D38 -1.66544 -0.00526 0.00000 -0.07044 -0.07003 -1.73547 D39 -2.04829 -0.00453 0.00000 -0.06255 -0.06290 -2.11120 D40 1.72081 -0.00023 0.00000 0.02269 0.02271 1.74352 D41 1.33796 0.00050 0.00000 0.03058 0.02984 1.36780 Item Value Threshold Converged? Maximum Force 0.008830 0.000450 NO RMS Force 0.002757 0.000300 NO Maximum Displacement 0.127411 0.001800 NO RMS Displacement 0.028159 0.001200 NO Predicted change in Energy=-9.283719D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.338041 0.456902 0.025046 2 1 0 0.260353 1.529465 0.036148 3 6 0 0.284985 -0.223800 1.225473 4 1 0 0.314212 0.320331 2.148039 5 1 0 0.552883 -1.254753 1.275089 6 6 0 0.206630 -0.203791 -1.181001 7 1 0 0.238385 0.339338 -2.106512 8 1 0 0.457810 -1.244348 -1.241778 9 6 0 -1.916126 -1.296344 0.082280 10 1 0 -1.918361 -2.369152 0.007323 11 6 0 -1.858778 -0.555330 -1.080865 12 1 0 -1.997395 -1.025840 -2.035788 13 1 0 -2.033477 0.496692 -1.055907 14 6 0 -1.724459 -0.728792 1.327803 15 1 0 -1.742895 -1.342218 2.208834 16 1 0 -1.871238 0.313241 1.491778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075431 0.000000 3 C 1.381012 2.118735 0.000000 4 H 2.127515 2.434131 1.071476 0.000000 5 H 2.130382 3.061441 1.066347 1.816561 0.000000 6 C 1.381424 2.118612 2.407832 3.371763 2.693843 7 H 2.137123 2.451097 3.379559 4.255270 3.751702 8 H 2.124485 3.060413 2.675578 3.736269 2.518684 9 C 2.856294 3.567126 2.702246 3.443168 2.742358 10 H 3.616386 4.466189 3.307743 4.098825 2.992685 11 C 2.659637 3.175658 3.166201 3.989297 3.443228 12 H 3.449612 3.989979 4.060585 4.965895 4.185478 13 H 2.606558 2.742419 3.331527 3.975930 3.897481 14 C 2.712370 3.272243 2.074452 2.435082 2.337883 15 H 3.512272 4.120695 2.515980 2.645648 2.479944 16 H 2.655722 2.853374 2.237997 2.281868 2.895155 6 7 8 9 10 6 C 0.000000 7 H 1.073578 0.000000 8 H 1.072168 1.817684 0.000000 9 C 2.701045 3.479682 2.718715 0.000000 10 H 3.258295 4.056572 2.910606 1.075426 0.000000 11 C 2.097503 2.500095 2.422235 1.380325 2.116047 12 H 2.502829 2.620577 2.589639 2.136818 2.446433 13 H 2.350406 2.507965 3.045042 2.127021 3.058884 14 C 3.209178 4.097338 3.410402 1.382091 2.114721 15 H 4.072793 5.037391 4.093825 2.134091 2.435576 16 H 3.424705 4.171197 3.914445 2.139967 3.066114 11 12 13 14 15 11 C 0.000000 12 H 1.073533 0.000000 13 H 1.066720 1.810959 0.000000 14 C 2.418638 3.387694 2.698032 0.000000 15 H 3.384485 4.263998 3.758265 1.073707 0.000000 16 H 2.715338 3.775284 2.559428 1.065019 1.808641 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 1.376111 0.221239 -0.284288 2 1 0 1.788460 0.262232 -1.276679 3 6 0 0.784436 1.355969 0.234847 4 1 0 0.870490 2.287796 -0.287028 5 1 0 0.544294 1.414603 1.272147 6 6 0 1.205228 -1.013587 0.310975 7 1 0 1.661669 -1.889514 -0.109719 8 1 0 0.968234 -1.066755 1.355269 9 6 0 -1.386197 -0.253225 0.266124 10 1 0 -1.855507 -0.372858 1.226322 11 6 0 -0.771106 -1.348033 -0.306899 12 1 0 -0.912852 -2.330481 0.101976 13 1 0 -0.455222 -1.313966 -1.325206 14 6 0 -1.212599 1.028422 -0.221134 15 1 0 -1.680175 1.860515 0.270637 16 1 0 -0.904626 1.203723 -1.225468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5981571 3.9726148 2.4500785 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 231.5797247475 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\dsb113\Year 3 Labs\Transition States\Chair and Boat\(b).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998692 0.001989 -0.002981 0.051002 Ang= 5.86 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724576. 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) = -231.611864206 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0013 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 0.016181436 0.000204271 0.000972713 2 1 -0.001634911 0.000030552 0.000006123 3 6 -0.008787081 -0.002758607 -0.001234278 4 1 0.006270594 -0.000231077 0.002080540 5 1 0.010051990 -0.001539828 0.000952163 6 6 -0.010895687 -0.002675662 0.002832116 7 1 0.001928101 -0.000044253 -0.000368406 8 1 0.004343022 0.001026530 -0.001862227 9 6 -0.015833905 -0.001454022 0.003002589 10 1 0.001460110 -0.000109186 -0.000256493 11 6 0.014944382 0.000369076 -0.001756150 12 1 -0.002741567 -0.000399102 0.000097365 13 1 -0.009662941 0.001898288 -0.000674609 14 6 0.012543143 0.003713713 -0.004934421 15 1 -0.001068287 0.000096182 0.000396138 16 1 -0.017098399 0.001873127 0.000746839 ------------------------------------------------------------------- Cartesian Forces: Max 0.017098399 RMS 0.006037947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005474645 RMS 0.001800811 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07887 0.00799 0.01234 0.01546 0.01707 Eigenvalues --- 0.01755 0.01917 0.02005 0.02125 0.02322 Eigenvalues --- 0.02690 0.03432 0.03778 0.04016 0.04613 Eigenvalues --- 0.05384 0.07354 0.08127 0.08996 0.09854 Eigenvalues --- 0.10202 0.10995 0.11660 0.13476 0.14921 Eigenvalues --- 0.15259 0.17525 0.19182 0.30916 0.33884 Eigenvalues --- 0.35801 0.36961 0.38826 0.39089 0.39957 Eigenvalues --- 0.40315 0.40343 0.40480 0.41379 0.44549 Eigenvalues --- 0.48760 0.54272 Eigenvectors required to have negative eigenvalues: A22 A15 D39 D34 D27 1 0.30507 -0.21593 -0.18906 -0.18686 0.17738 R11 D4 D6 A8 D38 1 0.17723 -0.17689 -0.17646 0.17242 -0.17187 RFO step: Lambda0=1.930210319D-05 Lambda=-1.01367680D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.673 Iteration 1 RMS(Cart)= 0.02768225 RMS(Int)= 0.00115333 Iteration 2 RMS(Cart)= 0.00093483 RMS(Int)= 0.00065949 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00065949 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03227 0.00015 0.00000 0.00026 0.00026 2.03253 R2 2.60973 -0.00046 0.00000 0.00414 0.00419 2.61393 R3 2.61051 0.00100 0.00000 0.00812 0.00812 2.61863 R4 2.02480 0.00041 0.00000 0.00209 0.00168 2.02648 R5 2.01510 0.00098 0.00000 0.00573 0.00543 2.02053 R6 4.22920 0.00468 0.00000 0.12133 0.12135 4.35055 R7 4.31211 0.00547 0.00000 0.17903 0.17909 4.49120 R8 4.41796 0.00460 0.00000 0.07232 0.07259 4.49055 R9 2.02877 0.00035 0.00000 0.00228 0.00228 2.03105 R10 2.02610 0.00013 0.00000 0.00167 0.00167 2.02777 R11 4.44162 0.00386 0.00000 0.04204 0.04185 4.48347 R12 2.03226 0.00012 0.00000 -0.00007 -0.00007 2.03219 R13 2.60844 0.00178 0.00000 0.00913 0.00908 2.61751 R14 2.61177 0.00059 0.00000 0.00206 0.00206 2.61383 R15 2.02868 0.00044 0.00000 0.00174 0.00174 2.03043 R16 2.01581 0.00137 0.00000 0.00820 0.00823 2.02404 R17 2.02901 0.00029 0.00000 0.00150 0.00150 2.03051 R18 2.01259 0.00090 0.00000 0.00584 0.00614 2.01873 A1 2.07127 0.00008 0.00000 -0.00142 -0.00180 2.06947 A2 2.07047 -0.00015 0.00000 -0.00470 -0.00499 2.06547 A3 2.11705 -0.00049 0.00000 -0.00627 -0.00722 2.10983 A4 2.09102 -0.00034 0.00000 -0.00721 -0.00884 2.08218 A5 2.10288 0.00008 0.00000 -0.00759 -0.00896 2.09392 A6 1.59297 -0.00017 0.00000 -0.00673 -0.00620 1.58677 A7 2.03092 -0.00064 0.00000 -0.01652 -0.01776 2.01316 A8 2.05840 0.00188 0.00000 0.05586 0.05561 2.11401 A9 1.09147 -0.00186 0.00000 -0.05610 -0.05654 1.03493 A10 2.10350 -0.00045 0.00000 -0.01302 -0.01388 2.08962 A11 2.08446 -0.00036 0.00000 -0.00416 -0.00573 2.07873 A12 1.47230 0.00261 0.00000 0.04236 0.04224 1.51454 A13 2.02105 -0.00091 0.00000 -0.01438 -0.01529 2.00576 A14 1.49402 0.00005 0.00000 0.00754 0.00802 1.50204 A15 2.11243 0.00137 0.00000 0.02277 0.02253 2.13496 A16 2.06791 -0.00003 0.00000 0.00079 0.00035 2.06825 A17 2.06320 0.00005 0.00000 0.00138 0.00091 2.06411 A18 2.13315 -0.00048 0.00000 -0.01453 -0.01572 2.11743 A19 2.10471 -0.00023 0.00000 -0.01002 -0.01162 2.09309 A20 2.09777 -0.00125 0.00000 -0.01843 -0.02067 2.07710 A21 2.01740 0.00003 0.00000 -0.00838 -0.01014 2.00726 A22 1.10263 -0.00201 0.00000 -0.06078 -0.06125 1.04137 A23 1.59318 0.00094 0.00000 0.00407 0.00379 1.59697 A24 1.47736 -0.00039 0.00000 -0.00023 0.00002 1.47737 A25 1.93675 0.00185 0.00000 0.08173 0.08226 2.01901 A26 2.09726 -0.00074 0.00000 -0.00669 -0.00770 2.08956 A27 2.11931 0.00069 0.00000 -0.01031 -0.01257 2.10674 A28 2.01560 -0.00086 0.00000 -0.01250 -0.01370 2.00190 A29 1.17462 -0.00193 0.00000 -0.07796 -0.07800 1.09662 A30 1.48602 -0.00209 0.00000 -0.08901 -0.08816 1.39786 D1 -0.15712 -0.00151 0.00000 -0.05937 -0.05941 -0.21653 D2 -2.92540 0.00138 0.00000 0.04041 0.04008 -2.88532 D3 1.19639 -0.00085 0.00000 -0.02048 -0.02031 1.17607 D4 -3.05991 0.00122 0.00000 0.00091 0.00082 -3.05908 D5 0.45500 0.00411 0.00000 0.10069 0.10031 0.55531 D6 -1.70640 0.00188 0.00000 0.03979 0.03992 -1.66648 D7 0.22621 0.00283 0.00000 0.05812 0.05766 0.28386 D8 2.94676 -0.00200 0.00000 -0.03047 -0.03037 2.91639 D9 -1.19631 0.00110 0.00000 0.02093 0.02101 -1.17531 D10 3.12910 0.00013 0.00000 -0.00169 -0.00202 3.12708 D11 -0.43353 -0.00470 0.00000 -0.09028 -0.09004 -0.52357 D12 1.70658 -0.00160 0.00000 -0.03888 -0.03867 1.66791 D13 -1.80857 -0.00118 0.00000 -0.03892 -0.03880 -1.84738 D14 1.69400 0.00156 0.00000 0.05572 0.05518 1.74917 D15 0.11055 0.00019 0.00000 -0.00848 -0.00838 0.10217 D16 1.96201 0.00025 0.00000 0.02356 0.02289 1.98490 D17 -0.23510 -0.00051 0.00000 0.01425 0.01403 -0.22107 D18 1.95265 0.00129 0.00000 0.02530 0.02580 1.97845 D19 -2.23300 0.00047 0.00000 0.01819 0.01770 -2.21530 D20 -0.22114 -0.00046 0.00000 0.01100 0.01080 -0.21034 D21 -2.07901 -0.00041 0.00000 0.00684 0.00702 -2.07199 D22 2.08718 0.00044 0.00000 0.02766 0.02766 2.11484 D23 0.03488 0.00118 0.00000 0.03476 0.03537 0.07025 D24 0.19581 0.00225 0.00000 0.06566 0.06528 0.26108 D25 2.94629 -0.00205 0.00000 -0.04523 -0.04497 2.90132 D26 3.12577 -0.00034 0.00000 -0.00235 -0.00262 3.12314 D27 -0.40694 -0.00463 0.00000 -0.11324 -0.11287 -0.51981 D28 1.30130 -0.00182 0.00000 -0.05386 -0.05377 1.24753 D29 -0.17442 -0.00194 0.00000 -0.05619 -0.05620 -0.23062 D30 -2.96311 0.00130 0.00000 0.04491 0.04481 -2.91830 D31 -1.62920 0.00077 0.00000 0.01404 0.01403 -1.61517 D32 -3.10492 0.00065 0.00000 0.01171 0.01160 -3.09332 D33 0.38958 0.00388 0.00000 0.11280 0.11261 0.50219 D34 1.76836 0.00109 0.00000 0.05600 0.05545 1.82381 D35 -1.74563 -0.00304 0.00000 -0.04979 -0.04973 -1.79536 D36 0.10069 0.00013 0.00000 -0.00721 -0.00684 0.09386 D37 -0.27503 0.00047 0.00000 -0.00143 -0.00188 -0.27691 D38 -1.73547 -0.00284 0.00000 -0.06695 -0.06653 -1.80200 D39 -2.11120 -0.00250 0.00000 -0.06118 -0.06157 -2.17277 D40 1.74352 0.00024 0.00000 0.02861 0.02857 1.77209 D41 1.36780 0.00058 0.00000 0.03438 0.03353 1.40133 Item Value Threshold Converged? Maximum Force 0.005475 0.000450 NO RMS Force 0.001801 0.000300 NO Maximum Displacement 0.118564 0.001800 NO RMS Displacement 0.027796 0.001200 NO Predicted change in Energy=-5.459276D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.354765 0.445150 0.034919 2 1 0 0.270197 1.517163 0.057005 3 6 0 0.280005 -0.249087 1.228976 4 1 0 0.342179 0.289710 2.154071 5 1 0 0.590488 -1.271292 1.272893 6 6 0 0.181058 -0.203632 -1.177156 7 1 0 0.229693 0.356423 -2.093200 8 1 0 0.464171 -1.235156 -1.262266 9 6 0 -1.923102 -1.290437 0.083978 10 1 0 -1.893619 -2.363573 0.020997 11 6 0 -1.838009 -0.556963 -1.087926 12 1 0 -1.986416 -1.041382 -2.035432 13 1 0 -2.086850 0.484616 -1.068014 14 6 0 -1.715871 -0.700785 1.317896 15 1 0 -1.744141 -1.302757 2.207495 16 1 0 -1.933979 0.333603 1.471727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075570 0.000000 3 C 1.383230 2.119729 0.000000 4 H 2.124882 2.430948 1.072366 0.000000 5 H 2.129394 3.058832 1.069220 1.809657 0.000000 6 C 1.385719 2.119489 2.408594 3.371412 2.703751 7 H 2.133637 2.443837 3.377281 4.249284 3.756357 8 H 2.125579 3.058326 2.685616 3.743188 2.538561 9 C 2.864149 3.562851 2.692418 3.451616 2.780651 10 H 3.597826 4.443367 3.264186 4.072925 2.988496 11 C 2.659561 3.171340 3.154172 3.997576 3.461405 12 H 3.460818 4.002093 4.052254 4.974545 4.199799 13 H 2.679459 2.808468 3.378829 4.039803 3.966257 14 C 2.691975 3.233204 2.048283 2.432250 2.376299 15 H 3.490081 4.078494 2.482919 2.625173 2.514947 16 H 2.704665 2.874134 2.302213 2.376640 2.998026 6 7 8 9 10 6 C 0.000000 7 H 1.074786 0.000000 8 H 1.073051 1.810679 0.000000 9 C 2.683112 3.476604 2.741258 0.000000 10 H 3.225709 4.046809 2.911917 1.075387 0.000000 11 C 2.051691 2.473912 2.406319 1.385129 2.120529 12 H 2.477177 2.620751 2.576958 2.134932 2.446569 13 H 2.372552 2.536496 3.082702 2.122431 3.055399 14 C 3.173450 4.066754 3.419850 1.383181 2.116225 15 H 4.046026 5.014466 4.113447 2.131080 2.434841 16 H 3.431994 4.170216 3.960662 2.136229 3.062843 11 12 13 14 15 11 C 0.000000 12 H 1.074456 0.000000 13 H 1.071077 1.809600 0.000000 14 C 2.413210 3.381422 2.689864 0.000000 15 H 3.380061 4.257868 3.747147 1.074502 0.000000 16 H 2.711852 3.767426 2.548815 1.068267 1.804180 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 1.394704 0.117630 -0.281859 2 1 0 1.791426 0.132570 -1.281479 3 6 0 0.879676 1.289183 0.243057 4 1 0 1.063966 2.216530 -0.262940 5 1 0 0.697998 1.369266 1.293682 6 6 0 1.096550 -1.109181 0.289329 7 1 0 1.496068 -2.008992 -0.141823 8 1 0 0.901686 -1.160624 1.343283 9 6 0 -1.404036 -0.136645 0.271084 10 1 0 -1.845380 -0.199303 1.249729 11 6 0 -0.865077 -1.284740 -0.285678 12 1 0 -1.099295 -2.245322 0.134891 13 1 0 -0.627585 -1.293444 -1.330056 14 6 0 -1.104842 1.115963 -0.233539 15 1 0 -1.501682 1.992044 0.245580 16 1 0 -0.859061 1.244010 -1.265232 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5984082 4.0147700 2.4668168 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 231.8591441814 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(b).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999160 0.000847 -0.002372 0.040913 Ang= 4.70 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724622. 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) = -231.617125449 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0015 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 0.008799585 -0.000014947 0.000893465 2 1 -0.000945305 0.000017031 0.000167941 3 6 -0.003949217 -0.000046297 -0.000995975 4 1 0.004252242 0.000025087 0.001980340 5 1 0.004421413 -0.001469913 0.000330678 6 6 -0.006818472 -0.001486941 0.000897234 7 1 0.000915033 -0.000192270 -0.000258006 8 1 0.002385965 0.000504502 -0.001174519 9 6 -0.008366272 -0.001558123 0.002079108 10 1 0.000953617 -0.000129108 -0.000190272 11 6 0.008341187 0.001791737 -0.000680421 12 1 -0.001437320 -0.000112017 -0.000078388 13 1 -0.004645259 0.000339804 -0.001433485 14 6 0.006763507 0.001305640 -0.001806798 15 1 -0.000964425 -0.000098423 0.000327440 16 1 -0.009706281 0.001124237 -0.000058343 ------------------------------------------------------------------- Cartesian Forces: Max 0.009706281 RMS 0.003295741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003780198 RMS 0.001014957 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07758 0.00813 0.01230 0.01560 0.01704 Eigenvalues --- 0.01757 0.01988 0.02048 0.02111 0.02320 Eigenvalues --- 0.02720 0.03398 0.03748 0.04001 0.04544 Eigenvalues --- 0.05290 0.07204 0.07914 0.08937 0.09579 Eigenvalues --- 0.10033 0.10816 0.11312 0.13354 0.14697 Eigenvalues --- 0.15061 0.17408 0.18804 0.30376 0.33786 Eigenvalues --- 0.35720 0.36901 0.38818 0.39081 0.39955 Eigenvalues --- 0.40312 0.40339 0.40476 0.41367 0.44498 Eigenvalues --- 0.48736 0.54321 Eigenvectors required to have negative eigenvalues: A22 A15 D34 D27 D39 1 0.30989 -0.21709 -0.19360 0.18858 -0.18454 D6 D25 R11 D4 R3 1 -0.17776 0.17726 0.17572 -0.17413 -0.17083 RFO step: Lambda0=9.428420122D-05 Lambda=-3.75481252D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.883 Iteration 1 RMS(Cart)= 0.02829436 RMS(Int)= 0.00120715 Iteration 2 RMS(Cart)= 0.00088200 RMS(Int)= 0.00053978 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00053977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03253 0.00009 0.00000 0.00047 0.00047 2.03300 R2 2.61393 -0.00007 0.00000 0.00857 0.00856 2.62248 R3 2.61863 0.00161 0.00000 0.00412 0.00407 2.62270 R4 2.02648 0.00092 0.00000 0.00390 0.00364 2.03011 R5 2.02053 0.00132 0.00000 0.00587 0.00537 2.02590 R6 4.35055 0.00258 0.00000 0.11729 0.11699 4.46755 R7 4.49120 0.00378 0.00000 0.20970 0.20962 4.70082 R8 4.49055 0.00198 0.00000 0.03256 0.03306 4.52362 R9 2.03105 0.00016 0.00000 0.00201 0.00201 2.03306 R10 2.02777 0.00024 0.00000 0.00177 0.00177 2.02955 R11 4.48347 0.00129 0.00000 0.02507 0.02505 4.50853 R12 2.03219 0.00017 0.00000 0.00039 0.00039 2.03258 R13 2.61751 0.00232 0.00000 0.00663 0.00664 2.62416 R14 2.61383 0.00068 0.00000 0.00866 0.00871 2.62254 R15 2.03043 0.00032 0.00000 0.00244 0.00244 2.03287 R16 2.02404 0.00033 0.00000 0.00626 0.00624 2.03028 R17 2.03051 0.00035 0.00000 0.00181 0.00181 2.03233 R18 2.01873 0.00105 0.00000 0.00743 0.00795 2.02669 A1 2.06947 -0.00007 0.00000 -0.00389 -0.00404 2.06543 A2 2.06547 0.00002 0.00000 -0.00322 -0.00338 2.06210 A3 2.10983 -0.00034 0.00000 -0.00473 -0.00538 2.10445 A4 2.08218 0.00018 0.00000 -0.00660 -0.00820 2.07398 A5 2.09392 -0.00031 0.00000 -0.01155 -0.01231 2.08161 A6 1.58677 0.00024 0.00000 -0.00460 -0.00398 1.58278 A7 2.01316 -0.00042 0.00000 -0.01919 -0.02055 1.99261 A8 2.11401 0.00044 0.00000 0.03426 0.03371 2.14773 A9 1.03493 -0.00057 0.00000 -0.03934 -0.03993 0.99500 A10 2.08962 -0.00009 0.00000 -0.00906 -0.00941 2.08022 A11 2.07873 -0.00039 0.00000 -0.00304 -0.00383 2.07490 A12 1.51454 0.00157 0.00000 0.04551 0.04531 1.55985 A13 2.00576 -0.00062 0.00000 -0.01384 -0.01421 1.99155 A14 1.50204 -0.00022 0.00000 -0.00226 -0.00194 1.50010 A15 2.13496 0.00085 0.00000 0.00581 0.00555 2.14052 A16 2.06825 -0.00007 0.00000 -0.00207 -0.00254 2.06572 A17 2.06411 -0.00004 0.00000 -0.00150 -0.00196 2.06215 A18 2.11743 -0.00024 0.00000 -0.01125 -0.01205 2.10538 A19 2.09309 -0.00037 0.00000 -0.01095 -0.01148 2.08161 A20 2.07710 -0.00006 0.00000 -0.00441 -0.00536 2.07174 A21 2.00726 -0.00059 0.00000 -0.01378 -0.01435 1.99291 A22 1.04137 -0.00162 0.00000 -0.03363 -0.03369 1.00768 A23 1.59697 0.00028 0.00000 -0.00219 -0.00237 1.59460 A24 1.47737 0.00001 0.00000 0.00761 0.00764 1.48502 A25 2.01901 0.00099 0.00000 0.08709 0.08792 2.10693 A26 2.08956 -0.00025 0.00000 -0.00963 -0.01093 2.07862 A27 2.10674 0.00001 0.00000 -0.01846 -0.02061 2.08614 A28 2.00190 -0.00036 0.00000 -0.01262 -0.01440 1.98750 A29 1.09662 -0.00087 0.00000 -0.07658 -0.07673 1.01989 A30 1.39786 -0.00092 0.00000 -0.08953 -0.08897 1.30889 D1 -0.21653 -0.00086 0.00000 -0.07027 -0.07024 -0.28677 D2 -2.88532 0.00056 0.00000 0.02300 0.02268 -2.86264 D3 1.17607 -0.00002 0.00000 -0.01086 -0.01050 1.16557 D4 -3.05908 0.00061 0.00000 -0.02482 -0.02483 -3.08391 D5 0.55531 0.00203 0.00000 0.06844 0.06809 0.62341 D6 -1.66648 0.00144 0.00000 0.03458 0.03492 -1.63156 D7 0.28386 0.00154 0.00000 0.03367 0.03344 0.31731 D8 2.91639 -0.00102 0.00000 -0.02648 -0.02644 2.88995 D9 -1.17531 0.00087 0.00000 0.00875 0.00896 -1.16635 D10 3.12708 0.00006 0.00000 -0.01178 -0.01200 3.11509 D11 -0.52357 -0.00250 0.00000 -0.07193 -0.07188 -0.59546 D12 1.66791 -0.00061 0.00000 -0.03670 -0.03648 1.63143 D13 -1.84738 -0.00043 0.00000 -0.02837 -0.02783 -1.87521 D14 1.74917 0.00078 0.00000 0.05820 0.05787 1.80704 D15 0.10217 0.00003 0.00000 -0.01571 -0.01559 0.08659 D16 1.98490 -0.00007 0.00000 0.02794 0.02720 2.01209 D17 -0.22107 -0.00008 0.00000 0.03004 0.02990 -0.19117 D18 1.97845 0.00042 0.00000 0.03282 0.03346 2.01192 D19 -2.21530 0.00015 0.00000 0.02317 0.02253 -2.19277 D20 -0.21034 -0.00013 0.00000 0.02321 0.02340 -0.18694 D21 -2.07199 -0.00009 0.00000 0.02645 0.02663 -2.04535 D22 2.11484 0.00015 0.00000 0.04046 0.04045 2.15529 D23 0.07025 0.00084 0.00000 0.05727 0.05762 0.12787 D24 0.26108 0.00124 0.00000 0.04470 0.04456 0.30564 D25 2.90132 -0.00117 0.00000 -0.02344 -0.02337 2.87795 D26 3.12314 -0.00022 0.00000 -0.01617 -0.01622 3.10693 D27 -0.51981 -0.00263 0.00000 -0.08431 -0.08414 -0.60395 D28 1.24753 -0.00097 0.00000 -0.05415 -0.05406 1.19347 D29 -0.23062 -0.00114 0.00000 -0.06192 -0.06177 -0.29239 D30 -2.91830 0.00045 0.00000 0.04394 0.04377 -2.87453 D31 -1.61517 0.00049 0.00000 0.00667 0.00668 -1.60849 D32 -3.09332 0.00032 0.00000 -0.00110 -0.00104 -3.09436 D33 0.50219 0.00191 0.00000 0.10476 0.10451 0.60670 D34 1.82381 0.00085 0.00000 0.03694 0.03672 1.86053 D35 -1.79536 -0.00139 0.00000 -0.02734 -0.02725 -1.82261 D36 0.09386 0.00007 0.00000 -0.01100 -0.01080 0.08306 D37 -0.27691 0.00012 0.00000 -0.00833 -0.00890 -0.28581 D38 -1.80200 -0.00109 0.00000 -0.06364 -0.06298 -1.86498 D39 -2.17277 -0.00105 0.00000 -0.06097 -0.06108 -2.23384 D40 1.77209 0.00040 0.00000 0.03638 0.03639 1.80849 D41 1.40133 0.00045 0.00000 0.03905 0.03829 1.43962 Item Value Threshold Converged? Maximum Force 0.003780 0.000450 NO RMS Force 0.001015 0.000300 NO Maximum Displacement 0.117745 0.001800 NO RMS Displacement 0.028566 0.001200 NO Predicted change in Energy=-2.116259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370803 0.437415 0.044461 2 1 0 0.286510 1.509282 0.081651 3 6 0 0.273479 -0.272684 1.232806 4 1 0 0.386039 0.254538 2.162035 5 1 0 0.605555 -1.291564 1.263232 6 6 0 0.163744 -0.193761 -1.174116 7 1 0 0.220463 0.383417 -2.080261 8 1 0 0.468126 -1.217580 -1.286370 9 6 0 -1.931199 -1.285819 0.088845 10 1 0 -1.870534 -2.358601 0.040236 11 6 0 -1.827577 -0.565101 -1.093595 12 1 0 -1.974976 -1.070085 -2.031945 13 1 0 -2.127578 0.466538 -1.097041 14 6 0 -1.706151 -0.672060 1.313025 15 1 0 -1.749847 -1.263272 2.210341 16 1 0 -1.996287 0.350939 1.452657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075820 0.000000 3 C 1.387759 2.121492 0.000000 4 H 2.125510 2.431519 1.074290 0.000000 5 H 2.128351 3.056576 1.072061 1.801795 0.000000 6 C 1.387871 2.119523 2.410714 3.373469 2.709434 7 H 2.130719 2.438401 3.377823 4.247481 3.759361 8 H 2.125932 3.056181 2.697584 3.750382 2.554374 9 C 2.875885 3.568034 2.682479 3.469929 2.795414 10 H 3.583478 4.428891 3.220258 4.052486 2.960626 11 C 2.670783 3.186476 3.148346 4.021322 3.464464 12 H 3.476593 4.029236 4.043513 4.991842 4.191227 13 H 2.746959 2.881744 3.426326 4.121261 4.016444 14 C 2.674683 3.200818 2.021107 2.440627 2.393794 15 H 3.475706 4.045384 2.455746 2.620704 2.538846 16 H 2.755651 2.903890 2.364124 2.487567 3.082739 6 7 8 9 10 6 C 0.000000 7 H 1.075848 0.000000 8 H 1.073990 1.804104 0.000000 9 C 2.678889 3.481525 2.766339 0.000000 10 H 3.209279 4.048140 2.920812 1.075596 0.000000 11 C 2.027248 2.463263 2.394399 1.388645 2.122278 12 H 2.465347 2.633430 2.558591 2.132183 2.442359 13 H 2.385810 2.546945 3.099964 2.125004 3.056286 14 C 3.148198 4.042309 3.432481 1.387791 2.119300 15 H 4.032398 5.000297 4.141073 2.129353 2.433858 16 H 3.444180 4.170917 4.004480 2.131478 3.058162 11 12 13 14 15 11 C 0.000000 12 H 1.075749 0.000000 13 H 1.074379 1.805144 0.000000 14 C 2.412054 3.379277 2.698597 0.000000 15 H 3.377792 4.252645 3.751493 1.075461 0.000000 16 H 2.711271 3.763272 2.555692 1.072476 1.800137 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 1.407694 0.000970 -0.278862 2 1 0 1.796300 -0.005891 -1.282020 3 6 0 0.976940 1.208433 0.252515 4 1 0 1.280148 2.121956 -0.224600 5 1 0 0.832446 1.293266 1.311402 6 6 0 0.982706 -1.202232 0.266920 7 1 0 1.310930 -2.125158 -0.177971 8 1 0 0.815301 -1.261008 1.326153 9 6 0 -1.414520 -0.006533 0.274097 10 1 0 -1.824463 -0.012221 1.268492 11 6 0 -0.973657 -1.208179 -0.264439 12 1 0 -1.298304 -2.133381 0.178101 13 1 0 -0.795533 -1.264946 -1.322428 14 6 0 -0.981068 1.203811 -0.248539 15 1 0 -1.303405 2.119100 0.215100 16 1 0 -0.801992 1.290659 -1.302386 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5947998 4.0344755 2.4726271 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 231.8605438124 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= 1.11D-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\dsb113\Year 3 Labs\Transition States\Chair and Boat\(b).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998998 0.000708 -0.001806 0.044707 Ang= 5.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. 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) = -231.619150979 A.U. after 12 cycles NFock= 12 Conv=0.60D-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 0.002148151 0.000031530 -0.000909672 2 1 -0.000178328 -0.000018487 0.000209907 3 6 -0.001726385 0.000944065 0.000140383 4 1 0.001503079 0.000105144 0.001183650 5 1 0.000661452 -0.001265438 -0.000184211 6 6 -0.000739592 -0.000472674 0.000153022 7 1 -0.000139098 -0.000149129 -0.000005242 8 1 0.000658437 0.000180241 -0.000406808 9 6 -0.001278718 -0.000240089 -0.000648105 10 1 0.000295703 -0.000097079 -0.000208193 11 6 0.000698729 0.000957001 0.000738750 12 1 -0.000120004 0.000090908 0.000035309 13 1 -0.000916762 -0.000606813 -0.000737012 14 6 0.002246843 0.000332155 0.000794677 15 1 -0.000545881 -0.000197056 0.000244595 16 1 -0.002567625 0.000405720 -0.000401051 ------------------------------------------------------------------- Cartesian Forces: Max 0.002567625 RMS 0.000862473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001141364 RMS 0.000351144 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07705 0.00826 0.01219 0.01561 0.01698 Eigenvalues --- 0.01747 0.01984 0.02069 0.02129 0.02301 Eigenvalues --- 0.02773 0.03375 0.03723 0.03970 0.04444 Eigenvalues --- 0.05194 0.07057 0.07675 0.08873 0.09322 Eigenvalues --- 0.09880 0.10615 0.11097 0.13231 0.14485 Eigenvalues --- 0.14859 0.17299 0.18471 0.29821 0.33696 Eigenvalues --- 0.35634 0.36867 0.38810 0.39075 0.39953 Eigenvalues --- 0.40311 0.40336 0.40474 0.41336 0.44448 Eigenvalues --- 0.48712 0.54316 Eigenvectors required to have negative eigenvalues: A22 A15 D34 D27 D39 1 0.30640 -0.21542 -0.19583 0.18725 -0.18563 D25 R11 D6 R3 D4 1 0.17868 0.17785 -0.17467 -0.17124 -0.17121 RFO step: Lambda0=6.380648201D-07 Lambda=-3.48078174D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01208753 RMS(Int)= 0.00017178 Iteration 2 RMS(Cart)= 0.00013930 RMS(Int)= 0.00008387 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03300 0.00000 0.00000 0.00011 0.00011 2.03311 R2 2.62248 0.00081 0.00000 0.00422 0.00423 2.62671 R3 2.62270 0.00042 0.00000 0.00182 0.00182 2.62452 R4 2.03011 0.00088 0.00000 0.00333 0.00331 2.03342 R5 2.02590 0.00114 0.00000 0.00365 0.00359 2.02949 R6 4.46755 0.00047 0.00000 0.04579 0.04575 4.51330 R7 4.70082 0.00114 0.00000 0.10112 0.10108 4.80190 R8 4.52362 0.00013 0.00000 -0.00893 -0.00886 4.51476 R9 2.03306 -0.00008 0.00000 0.00026 0.00026 2.03332 R10 2.02955 0.00006 0.00000 0.00053 0.00053 2.03007 R11 4.50853 0.00062 0.00000 0.01649 0.01650 4.52503 R12 2.03258 0.00012 0.00000 0.00049 0.00049 2.03307 R13 2.62416 0.00008 0.00000 0.00105 0.00105 2.62520 R14 2.62254 0.00092 0.00000 0.00414 0.00414 2.62669 R15 2.03287 -0.00006 0.00000 0.00058 0.00058 2.03345 R16 2.03028 -0.00074 0.00000 -0.00040 -0.00041 2.02987 R17 2.03233 0.00033 0.00000 0.00116 0.00116 2.03348 R18 2.02669 0.00052 0.00000 0.00434 0.00442 2.03110 A1 2.06543 -0.00024 0.00000 -0.00295 -0.00295 2.06249 A2 2.06210 0.00025 0.00000 0.00128 0.00126 2.06335 A3 2.10445 -0.00012 0.00000 -0.00183 -0.00187 2.10258 A4 2.07398 0.00040 0.00000 0.00210 0.00192 2.07590 A5 2.08161 -0.00052 0.00000 -0.00783 -0.00786 2.07375 A6 1.58278 0.00041 0.00000 0.00090 0.00097 1.58375 A7 1.99261 -0.00007 0.00000 -0.00676 -0.00686 1.98575 A8 2.14773 -0.00010 0.00000 -0.00510 -0.00527 2.14246 A9 0.99500 -0.00010 0.00000 -0.00049 -0.00057 0.99443 A10 2.08022 0.00010 0.00000 -0.00151 -0.00151 2.07871 A11 2.07490 -0.00006 0.00000 -0.00092 -0.00102 2.07388 A12 1.55985 0.00024 0.00000 0.01643 0.01639 1.57624 A13 1.99155 -0.00022 0.00000 -0.00503 -0.00505 1.98651 A14 1.50010 -0.00013 0.00000 -0.00805 -0.00805 1.49205 A15 2.14052 0.00024 0.00000 0.00393 0.00389 2.14441 A16 2.06572 -0.00023 0.00000 -0.00275 -0.00278 2.06294 A17 2.06215 0.00000 0.00000 0.00032 0.00029 2.06243 A18 2.10538 0.00018 0.00000 -0.00242 -0.00248 2.10290 A19 2.08161 -0.00023 0.00000 -0.00518 -0.00520 2.07641 A20 2.07174 0.00053 0.00000 0.00463 0.00454 2.07628 A21 1.99291 -0.00040 0.00000 -0.00776 -0.00776 1.98515 A22 1.00768 -0.00031 0.00000 -0.01324 -0.01319 0.99449 A23 1.59460 -0.00005 0.00000 -0.00831 -0.00825 1.58635 A24 1.48502 0.00001 0.00000 0.01091 0.01083 1.49585 A25 2.10693 0.00050 0.00000 0.03344 0.03353 2.14046 A26 2.07862 0.00009 0.00000 -0.00319 -0.00337 2.07525 A27 2.08614 -0.00034 0.00000 -0.01180 -0.01197 2.07417 A28 1.98750 0.00003 0.00000 -0.00379 -0.00417 1.98333 A29 1.01989 -0.00029 0.00000 -0.02470 -0.02473 0.99517 A30 1.30889 -0.00023 0.00000 -0.03215 -0.03216 1.27673 D1 -0.28677 -0.00041 0.00000 -0.03118 -0.03120 -0.31797 D2 -2.86264 -0.00002 0.00000 -0.00519 -0.00520 -2.86784 D3 1.16557 0.00005 0.00000 0.00417 0.00426 1.16983 D4 -3.08391 -0.00010 0.00000 -0.02007 -0.02011 -3.10402 D5 0.62341 0.00028 0.00000 0.00591 0.00589 0.62930 D6 -1.63156 0.00036 0.00000 0.01528 0.01535 -1.61622 D7 0.31731 0.00012 0.00000 -0.00153 -0.00153 0.31578 D8 2.88995 -0.00029 0.00000 -0.01730 -0.01730 2.87265 D9 -1.16635 0.00014 0.00000 -0.00161 -0.00155 -1.16790 D10 3.11509 -0.00029 0.00000 -0.01343 -0.01343 3.10166 D11 -0.59546 -0.00069 0.00000 -0.02920 -0.02920 -0.62466 D12 1.63143 -0.00026 0.00000 -0.01351 -0.01346 1.61797 D13 -1.87521 -0.00008 0.00000 -0.00086 -0.00080 -1.87600 D14 1.80704 0.00013 0.00000 0.02119 0.02117 1.82821 D15 0.08659 -0.00005 0.00000 -0.01130 -0.01118 0.07541 D16 2.01209 -0.00025 0.00000 0.01125 0.01113 2.02322 D17 -0.19117 0.00014 0.00000 0.02313 0.02300 -0.16817 D18 2.01192 -0.00015 0.00000 0.01312 0.01316 2.02508 D19 -2.19277 -0.00006 0.00000 0.01040 0.01021 -2.18257 D20 -0.18694 0.00007 0.00000 0.01871 0.01895 -0.16798 D21 -2.04535 0.00005 0.00000 0.01238 0.01235 -2.03300 D22 2.15529 -0.00003 0.00000 0.01492 0.01493 2.17022 D23 0.12787 0.00027 0.00000 0.02555 0.02562 0.15349 D24 0.30564 0.00009 0.00000 0.00962 0.00961 0.31525 D25 2.87795 -0.00024 0.00000 -0.00855 -0.00857 2.86939 D26 3.10693 -0.00008 0.00000 -0.00630 -0.00628 3.10065 D27 -0.60395 -0.00041 0.00000 -0.02447 -0.02445 -0.62840 D28 1.19347 -0.00037 0.00000 -0.02008 -0.02010 1.17338 D29 -0.29239 -0.00035 0.00000 -0.02802 -0.02800 -0.32039 D30 -2.87453 0.00006 0.00000 0.00985 0.00983 -2.86469 D31 -1.60849 -0.00015 0.00000 -0.00361 -0.00363 -1.61212 D32 -3.09436 -0.00013 0.00000 -0.01155 -0.01153 -3.10589 D33 0.60670 0.00028 0.00000 0.02632 0.02630 0.63300 D34 1.86053 0.00021 0.00000 0.01324 0.01326 1.87379 D35 -1.82261 -0.00006 0.00000 -0.00349 -0.00347 -1.82608 D36 0.08306 0.00002 0.00000 -0.00770 -0.00784 0.07522 D37 -0.28581 -0.00012 0.00000 -0.00795 -0.00816 -0.29397 D38 -1.86498 -0.00004 0.00000 -0.01381 -0.01370 -1.87868 D39 -2.23384 -0.00018 0.00000 -0.01405 -0.01402 -2.24787 D40 1.80849 0.00033 0.00000 0.02183 0.02182 1.83030 D41 1.43962 0.00019 0.00000 0.02159 0.02150 1.46112 Item Value Threshold Converged? Maximum Force 0.001141 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.049322 0.001800 NO RMS Displacement 0.012067 0.001200 NO Predicted change in Energy=-1.785933D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377828 0.436425 0.046277 2 1 0 0.298295 1.508534 0.088297 3 6 0 0.272006 -0.276552 1.234787 4 1 0 0.412139 0.241884 2.167231 5 1 0 0.597162 -1.299902 1.255259 6 6 0 0.159075 -0.191066 -1.173257 7 1 0 0.210235 0.390033 -2.077389 8 1 0 0.473656 -1.211036 -1.294714 9 6 0 -1.930387 -1.284150 0.091464 10 1 0 -1.855168 -2.356332 0.044265 11 6 0 -1.825217 -0.565963 -1.093027 12 1 0 -1.967373 -1.079167 -2.028074 13 1 0 -2.144518 0.459511 -1.109644 14 6 0 -1.704929 -0.663766 1.314716 15 1 0 -1.760573 -1.251801 2.214189 16 1 0 -2.021663 0.354947 1.445582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075876 0.000000 3 C 1.389996 2.121712 0.000000 4 H 2.130134 2.437075 1.076041 0.000000 5 H 2.127105 3.055886 1.073961 1.800841 0.000000 6 C 1.388834 2.121212 2.412206 3.377921 2.705389 7 H 2.130774 2.439056 3.379151 4.252002 3.756613 8 H 2.126398 3.056065 2.704126 3.754973 2.554508 9 C 2.879284 3.572970 2.678241 3.482099 2.782655 10 H 3.575720 4.424538 3.204326 4.049493 2.931975 11 C 2.675107 3.195053 3.146557 4.035797 3.452685 12 H 3.478493 4.038375 4.037978 5.000784 4.172031 13 H 2.774692 2.915964 3.446409 4.161943 4.025557 14 C 2.675301 3.199359 2.016085 2.455395 2.389107 15 H 3.481768 4.046950 2.457991 2.637039 2.545737 16 H 2.778894 2.924927 2.388336 2.541054 3.103707 6 7 8 9 10 6 C 0.000000 7 H 1.075987 0.000000 8 H 1.074269 1.801498 0.000000 9 C 2.675856 3.476935 2.776014 0.000000 10 H 3.198112 4.038543 2.920272 1.075853 0.000000 11 C 2.020990 2.454784 2.396166 1.389198 2.121262 12 H 2.457889 2.627348 2.552220 2.129748 2.436869 13 H 2.394543 2.546806 3.111240 2.128113 3.056828 14 C 3.144514 4.035434 3.443089 1.389983 2.121650 15 H 4.035467 4.999735 4.160028 2.129752 2.436700 16 H 3.451387 4.170603 4.023449 2.128052 3.056541 11 12 13 14 15 11 C 0.000000 12 H 1.076058 0.000000 13 H 1.074162 1.800672 0.000000 14 C 2.412728 3.378709 2.707860 0.000000 15 H 3.378199 4.250807 3.758173 1.076073 0.000000 16 H 2.707619 3.758446 2.560314 1.074812 1.800156 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 1.411978 -0.013957 -0.278001 2 1 0 1.802337 -0.020185 -1.280543 3 6 0 0.987415 1.198253 0.253397 4 1 0 1.320868 2.112970 -0.204824 5 1 0 0.838496 1.274637 1.314237 6 6 0 0.965696 -1.213845 0.260479 7 1 0 1.278926 -2.138804 -0.191280 8 1 0 0.811246 -1.279715 1.321544 9 6 0 -1.413247 0.011133 0.276749 10 1 0 -1.807435 0.012022 1.277786 11 6 0 -0.987094 -1.197308 -0.259846 12 1 0 -1.320067 -2.114924 0.192935 13 1 0 -0.832048 -1.269700 -1.320292 14 6 0 -0.964053 1.215299 -0.252648 15 1 0 -1.284237 2.135718 0.203689 16 1 0 -0.812257 1.290530 -1.314025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905755 4.0360779 2.4722836 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 231.7739916173 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\dsb113\Year 3 Labs\Transition States\Chair and Boat\(b).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000051 -0.000724 0.005777 Ang= 0.67 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619315931 A.U. after 11 cycles NFock= 11 Conv=0.76D-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 -0.000046391 0.000103329 -0.000289121 2 1 -0.000000788 -0.000016650 -0.000047474 3 6 -0.000423320 -0.000255926 0.000070523 4 1 -0.000084991 -0.000025649 0.000017083 5 1 0.000147970 -0.000255735 -0.000008182 6 6 0.000537575 0.000452463 0.000094308 7 1 0.000129992 0.000096240 0.000081914 8 1 -0.000342917 -0.000069911 -0.000057351 9 6 0.000339294 0.000253525 -0.000476152 10 1 0.000028164 0.000013860 -0.000055542 11 6 -0.000723683 -0.000877838 0.000208322 12 1 0.000088437 -0.000041680 -0.000005530 13 1 0.000278104 0.000117893 0.000176385 14 6 -0.000307669 0.000861898 0.000482307 15 1 0.000321472 -0.000068673 0.000019134 16 1 0.000058750 -0.000287146 -0.000210624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877838 RMS 0.000299099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000518306 RMS 0.000156999 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07734 0.00738 0.01266 0.01636 0.01708 Eigenvalues --- 0.01733 0.01986 0.02055 0.02169 0.02342 Eigenvalues --- 0.02769 0.03368 0.03733 0.03949 0.04405 Eigenvalues --- 0.05170 0.07037 0.07596 0.08849 0.09259 Eigenvalues --- 0.09831 0.10559 0.11053 0.13192 0.14422 Eigenvalues --- 0.14799 0.17265 0.18387 0.29671 0.33657 Eigenvalues --- 0.35599 0.36845 0.38807 0.39073 0.39952 Eigenvalues --- 0.40309 0.40335 0.40472 0.41310 0.44429 Eigenvalues --- 0.48703 0.54311 Eigenvectors required to have negative eigenvalues: A22 A15 D39 D34 R11 1 0.29785 -0.21293 -0.19132 -0.19111 0.18219 D4 D25 D27 R3 D38 1 -0.17744 0.17510 0.17484 -0.16965 -0.16776 RFO step: Lambda0=1.509563456D-05 Lambda=-1.70217606D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00215769 RMS(Int)= 0.00000859 Iteration 2 RMS(Cart)= 0.00000714 RMS(Int)= 0.00000550 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 -0.00002 0.00000 -0.00009 -0.00009 2.03302 R2 2.62671 0.00025 0.00000 -0.00170 -0.00170 2.62501 R3 2.62452 -0.00030 0.00000 0.00226 0.00226 2.62678 R4 2.03342 0.00001 0.00000 0.00034 0.00034 2.03377 R5 2.02949 0.00011 0.00000 0.00053 0.00053 2.03003 R6 4.51330 -0.00007 0.00000 0.00416 0.00415 4.51745 R7 4.80190 -0.00012 0.00000 0.00264 0.00265 4.80454 R8 4.51476 0.00007 0.00000 0.00468 0.00468 4.51944 R9 2.03332 -0.00001 0.00000 -0.00006 -0.00006 2.03326 R10 2.03007 -0.00003 0.00000 -0.00015 -0.00015 2.02993 R11 4.52503 0.00003 0.00000 -0.00737 -0.00736 4.51767 R12 2.03307 -0.00001 0.00000 0.00003 0.00003 2.03310 R13 2.62520 -0.00052 0.00000 0.00110 0.00110 2.62631 R14 2.62669 0.00030 0.00000 -0.00214 -0.00214 2.62455 R15 2.03345 0.00001 0.00000 -0.00013 -0.00013 2.03332 R16 2.02987 0.00028 0.00000 -0.00005 -0.00005 2.02982 R17 2.03348 0.00004 0.00000 -0.00001 -0.00001 2.03347 R18 2.03110 -0.00034 0.00000 -0.00067 -0.00067 2.03044 A1 2.06249 -0.00002 0.00000 0.00059 0.00059 2.06308 A2 2.06335 -0.00005 0.00000 -0.00060 -0.00060 2.06276 A3 2.10258 0.00008 0.00000 -0.00020 -0.00020 2.10238 A4 2.07590 -0.00012 0.00000 0.00205 0.00204 2.07794 A5 2.07375 0.00014 0.00000 0.00105 0.00104 2.07479 A6 1.58375 -0.00004 0.00000 -0.00289 -0.00289 1.58086 A7 1.98575 -0.00004 0.00000 0.00082 0.00081 1.98656 A8 2.14246 0.00005 0.00000 -0.00273 -0.00273 2.13972 A9 0.99443 -0.00015 0.00000 0.00288 0.00288 0.99731 A10 2.07871 -0.00007 0.00000 -0.00250 -0.00250 2.07621 A11 2.07388 0.00011 0.00000 -0.00047 -0.00047 2.07341 A12 1.57624 0.00001 0.00000 0.00183 0.00183 1.57807 A13 1.98651 0.00003 0.00000 -0.00004 -0.00005 1.98646 A14 1.49205 0.00024 0.00000 0.00255 0.00256 1.49461 A15 2.14441 -0.00039 0.00000 0.00033 0.00033 2.14474 A16 2.06294 -0.00012 0.00000 -0.00036 -0.00036 2.06258 A17 2.06243 0.00003 0.00000 0.00143 0.00143 2.06386 A18 2.10290 0.00011 0.00000 -0.00033 -0.00033 2.10257 A19 2.07641 0.00014 0.00000 -0.00027 -0.00027 2.07614 A20 2.07628 -0.00026 0.00000 -0.00204 -0.00204 2.07424 A21 1.98515 0.00022 0.00000 0.00082 0.00082 1.98597 A22 0.99449 0.00041 0.00000 -0.00063 -0.00063 0.99386 A23 1.58635 -0.00013 0.00000 -0.00431 -0.00432 1.58203 A24 1.49585 -0.00017 0.00000 -0.00349 -0.00348 1.49237 A25 2.14046 0.00021 0.00000 -0.00241 -0.00242 2.13805 A26 2.07525 -0.00005 0.00000 0.00251 0.00249 2.07774 A27 2.07417 0.00002 0.00000 -0.00023 -0.00025 2.07392 A28 1.98333 0.00006 0.00000 0.00401 0.00399 1.98732 A29 0.99517 -0.00011 0.00000 0.00304 0.00304 0.99821 A30 1.27673 -0.00013 0.00000 0.00079 0.00078 1.27751 D1 -0.31797 -0.00006 0.00000 0.00429 0.00429 -0.31368 D2 -2.86784 -0.00001 0.00000 -0.00307 -0.00308 -2.87092 D3 1.16983 -0.00011 0.00000 0.00187 0.00187 1.17171 D4 -3.10402 -0.00006 0.00000 0.00504 0.00505 -3.09897 D5 0.62930 -0.00001 0.00000 -0.00232 -0.00232 0.62698 D6 -1.61622 -0.00011 0.00000 0.00263 0.00263 -1.61359 D7 0.31578 -0.00001 0.00000 0.00357 0.00357 0.31935 D8 2.87265 0.00012 0.00000 -0.00197 -0.00197 2.87068 D9 -1.16790 -0.00030 0.00000 -0.00048 -0.00048 -1.16838 D10 3.10166 0.00000 0.00000 0.00305 0.00305 3.10471 D11 -0.62466 0.00013 0.00000 -0.00249 -0.00249 -0.62715 D12 1.61797 -0.00029 0.00000 -0.00100 -0.00100 1.61697 D13 -1.87600 -0.00016 0.00000 0.00271 0.00271 -1.87329 D14 1.82821 -0.00008 0.00000 -0.00468 -0.00468 1.82353 D15 0.07541 -0.00004 0.00000 -0.00288 -0.00288 0.07253 D16 2.02322 0.00024 0.00000 0.00399 0.00399 2.02722 D17 -0.16817 0.00006 0.00000 0.00626 0.00626 -0.16192 D18 2.02508 0.00007 0.00000 0.00132 0.00133 2.02641 D19 -2.18257 0.00004 0.00000 0.00426 0.00427 -2.17830 D20 -0.16798 0.00005 0.00000 0.00622 0.00622 -0.16176 D21 -2.03300 0.00014 0.00000 -0.00086 -0.00085 -2.03386 D22 2.17022 0.00022 0.00000 0.00191 0.00191 2.17213 D23 0.15349 0.00011 0.00000 0.00015 0.00015 0.15364 D24 0.31525 -0.00006 0.00000 0.00286 0.00286 0.31811 D25 2.86939 0.00020 0.00000 0.00040 0.00040 2.86979 D26 3.10065 0.00001 0.00000 0.00546 0.00545 3.10610 D27 -0.62840 0.00027 0.00000 0.00299 0.00299 -0.62541 D28 1.17338 -0.00012 0.00000 0.00033 0.00033 1.17371 D29 -0.32039 0.00014 0.00000 0.00677 0.00678 -0.31361 D30 -2.86469 0.00007 0.00000 -0.00583 -0.00583 -2.87052 D31 -1.61212 -0.00015 0.00000 -0.00190 -0.00190 -1.61403 D32 -3.10589 0.00011 0.00000 0.00454 0.00454 -3.10135 D33 0.63300 0.00003 0.00000 -0.00807 -0.00807 0.62493 D34 1.87379 -0.00021 0.00000 0.00079 0.00079 1.87458 D35 -1.82608 0.00002 0.00000 -0.00184 -0.00184 -1.82792 D36 0.07522 -0.00002 0.00000 -0.00282 -0.00282 0.07240 D37 -0.29397 -0.00008 0.00000 -0.00427 -0.00427 -0.29823 D38 -1.87868 -0.00003 0.00000 0.00574 0.00575 -1.87294 D39 -2.24787 -0.00009 0.00000 0.00429 0.00430 -2.24357 D40 1.83030 -0.00007 0.00000 -0.00583 -0.00584 1.82446 D41 1.46112 -0.00013 0.00000 -0.00729 -0.00729 1.45383 Item Value Threshold Converged? Maximum Force 0.000518 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.008941 0.001800 NO RMS Displacement 0.002159 0.001200 NO Predicted change in Energy=-9.691395D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378442 0.436502 0.046897 2 1 0 0.299850 1.508621 0.089190 3 6 0 0.273883 -0.276815 1.234263 4 1 0 0.411474 0.239854 2.168275 5 1 0 0.595449 -1.301613 1.253843 6 6 0 0.156336 -0.190489 -1.173649 7 1 0 0.209957 0.392688 -2.076262 8 1 0 0.471524 -1.210014 -1.296584 9 6 0 -1.929197 -1.285003 0.092334 10 1 0 -1.853020 -2.357142 0.045347 11 6 0 -1.823392 -0.567006 -1.092900 12 1 0 -1.966885 -1.080443 -2.027536 13 1 0 -2.143700 0.458146 -1.108114 14 6 0 -1.708557 -0.663220 1.314468 15 1 0 -1.759704 -1.249202 2.215540 16 1 0 -2.021891 0.356738 1.440851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075827 0.000000 3 C 1.389097 2.121237 0.000000 4 H 2.130729 2.438201 1.076223 0.000000 5 H 2.127170 3.056339 1.074243 1.801708 0.000000 6 C 1.390030 2.121870 2.412324 3.379164 2.705574 7 H 2.130285 2.437739 3.378150 4.252066 3.756176 8 H 2.127116 3.056275 2.704646 3.756457 2.555078 9 C 2.879382 3.573933 2.678434 3.480440 2.779068 10 H 3.575454 4.425030 3.203903 4.047115 2.927389 11 C 2.674741 3.195892 3.146182 4.034962 3.449296 12 H 3.479217 4.040033 4.038093 5.000461 4.169163 13 H 2.774117 2.916843 3.445520 4.160684 4.022255 14 C 2.678000 3.201858 2.021339 2.457450 2.391582 15 H 3.480844 4.045827 2.458438 2.633161 2.544476 16 H 2.776881 2.923064 2.390533 2.542454 3.104121 6 7 8 9 10 6 C 0.000000 7 H 1.075956 0.000000 8 H 1.074191 1.801380 0.000000 9 C 2.673972 3.477563 2.774559 0.000000 10 H 3.196537 4.039637 2.918935 1.075868 0.000000 11 C 2.016832 2.454083 2.391984 1.389783 2.121573 12 H 2.455444 2.628903 2.548905 2.130051 2.437165 13 H 2.390646 2.545840 3.107680 2.127359 3.056274 14 C 3.145159 4.036420 3.445189 1.388851 2.121535 15 H 4.034686 4.999494 4.161121 2.130261 2.438437 16 H 3.446700 4.165636 4.020619 2.126594 3.056320 11 12 13 14 15 11 C 0.000000 12 H 1.075989 0.000000 13 H 1.074135 1.801071 0.000000 14 C 2.412025 3.377840 2.704758 0.000000 15 H 3.378643 4.251482 3.756217 1.076068 0.000000 16 H 2.704181 3.754760 2.553888 1.074460 1.802201 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 1.412819 -0.008218 -0.277407 2 1 0 1.804389 -0.012574 -1.279434 3 6 0 0.984711 1.201295 0.254937 4 1 0 1.311924 2.118806 -0.202623 5 1 0 0.831310 1.275995 1.315544 6 6 0 0.967906 -1.210968 0.258904 7 1 0 1.287717 -2.133182 -0.193781 8 1 0 0.814102 -1.279021 1.319847 9 6 0 -1.412558 0.006889 0.277446 10 1 0 -1.806211 0.006455 1.278710 11 6 0 -0.981349 -1.200632 -0.258696 12 1 0 -1.312473 -2.119150 0.193447 13 1 0 -0.826755 -1.270934 -1.319320 14 6 0 -0.971250 1.211369 -0.254891 15 1 0 -1.290010 2.132265 0.201470 16 1 0 -0.815663 1.282927 -1.315616 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915089 4.0355643 2.4725075 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 231.7823888876 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\dsb113\Year 3 Labs\Transition States\Chair and Boat\(b).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000037 0.000102 -0.001793 Ang= -0.21 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) = -231.619322761 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 -0.000183195 -0.000207034 0.000542384 2 1 0.000009659 0.000014544 -0.000006393 3 6 0.000714165 0.000199920 -0.000251353 4 1 0.000000977 -0.000048107 -0.000191970 5 1 -0.000035334 0.000005436 0.000005622 6 6 -0.000385119 0.000052671 -0.000032239 7 1 0.000047397 -0.000003876 -0.000067805 8 1 -0.000013311 -0.000072271 -0.000086937 9 6 -0.000000787 -0.000033756 0.000488789 10 1 0.000040994 0.000026503 0.000049724 11 6 0.000541416 0.000029565 -0.000238595 12 1 0.000047469 -0.000000088 -0.000055669 13 1 -0.000088072 0.000088185 0.000000857 14 6 -0.000772889 0.000083306 -0.000195345 15 1 0.000048789 0.000065440 -0.000057724 16 1 0.000027843 -0.000200439 0.000096656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772889 RMS 0.000228948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000441867 RMS 0.000121176 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09841 0.00377 0.01251 0.01649 0.01705 Eigenvalues --- 0.01939 0.02022 0.02089 0.02137 0.02266 Eigenvalues --- 0.02694 0.03365 0.03886 0.04044 0.04586 Eigenvalues --- 0.05158 0.06915 0.07613 0.08841 0.09248 Eigenvalues --- 0.09796 0.10597 0.11039 0.13205 0.14424 Eigenvalues --- 0.14829 0.17283 0.18363 0.29667 0.33579 Eigenvalues --- 0.35609 0.36707 0.38807 0.39073 0.39951 Eigenvalues --- 0.40300 0.40335 0.40455 0.41308 0.44419 Eigenvalues --- 0.48702 0.54298 Eigenvectors required to have negative eigenvalues: A22 R11 D39 D34 D38 1 0.29861 0.22498 -0.20603 -0.19683 -0.18555 A15 D4 R13 R3 R2 1 -0.18168 -0.17715 -0.17610 -0.17522 0.17439 RFO step: Lambda0=4.901287192D-06 Lambda=-2.37558341D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01120960 RMS(Int)= 0.00006633 Iteration 2 RMS(Cart)= 0.00008975 RMS(Int)= 0.00002050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00001 0.00000 0.00019 0.00019 2.03321 R2 2.62501 -0.00044 0.00000 -0.00008 -0.00009 2.62493 R3 2.62678 0.00016 0.00000 -0.00130 -0.00129 2.62548 R4 2.03377 -0.00018 0.00000 -0.00150 -0.00149 2.03228 R5 2.03003 -0.00012 0.00000 0.00002 0.00001 2.03004 R6 4.51745 0.00017 0.00000 0.01950 0.01949 4.53695 R7 4.80454 0.00010 0.00000 0.02769 0.02768 4.83222 R8 4.51944 0.00017 0.00000 0.01249 0.01249 4.53193 R9 2.03326 0.00006 0.00000 0.00043 0.00043 2.03370 R10 2.02993 0.00007 0.00000 0.00030 0.00030 2.03023 R11 4.51767 -0.00028 0.00000 -0.00705 -0.00705 4.51062 R12 2.03310 -0.00003 0.00000 -0.00007 -0.00007 2.03303 R13 2.62631 0.00034 0.00000 -0.00045 -0.00045 2.62586 R14 2.62455 -0.00029 0.00000 0.00080 0.00080 2.62535 R15 2.03332 0.00004 0.00000 0.00005 0.00005 2.03337 R16 2.02982 0.00019 0.00000 0.00074 0.00074 2.03056 R17 2.03347 -0.00009 0.00000 -0.00016 -0.00016 2.03332 R18 2.03044 -0.00027 0.00000 -0.00096 -0.00097 2.02947 A1 2.06308 -0.00001 0.00000 0.00035 0.00035 2.06343 A2 2.06276 -0.00006 0.00000 -0.00064 -0.00063 2.06213 A3 2.10238 0.00007 0.00000 0.00192 0.00189 2.10427 A4 2.07794 -0.00003 0.00000 -0.00116 -0.00115 2.07679 A5 2.07479 0.00008 0.00000 0.00074 0.00076 2.07555 A6 1.58086 -0.00005 0.00000 -0.00846 -0.00849 1.57237 A7 1.98656 0.00001 0.00000 0.00054 0.00052 1.98709 A8 2.13972 -0.00009 0.00000 0.00296 0.00295 2.14267 A9 0.99731 0.00005 0.00000 -0.00336 -0.00339 0.99392 A10 2.07621 0.00002 0.00000 0.00001 0.00002 2.07623 A11 2.07341 0.00002 0.00000 0.00326 0.00327 2.07668 A12 1.57807 0.00007 0.00000 0.00657 0.00653 1.58460 A13 1.98646 -0.00005 0.00000 -0.00059 -0.00062 1.98584 A14 1.49461 -0.00004 0.00000 -0.00371 -0.00368 1.49093 A15 2.14474 -0.00003 0.00000 -0.00831 -0.00832 2.13642 A16 2.06258 0.00006 0.00000 0.00092 0.00093 2.06351 A17 2.06386 -0.00007 0.00000 -0.00165 -0.00164 2.06222 A18 2.10257 -0.00001 0.00000 0.00057 0.00056 2.10312 A19 2.07614 0.00010 0.00000 0.00242 0.00241 2.07856 A20 2.07424 -0.00026 0.00000 -0.00241 -0.00237 2.07186 A21 1.98597 0.00008 0.00000 0.00275 0.00273 1.98870 A22 0.99386 -0.00031 0.00000 0.00359 0.00357 0.99743 A23 1.58203 -0.00023 0.00000 -0.01580 -0.01581 1.56622 A24 1.49237 0.00002 0.00000 0.00118 0.00120 1.49357 A25 2.13805 0.00000 0.00000 0.00861 0.00861 2.14666 A26 2.07774 -0.00003 0.00000 -0.00053 -0.00054 2.07720 A27 2.07392 0.00021 0.00000 0.00678 0.00679 2.08071 A28 1.98732 -0.00008 0.00000 -0.00298 -0.00299 1.98433 A29 0.99821 0.00004 0.00000 -0.00652 -0.00655 0.99166 A30 1.27751 0.00001 0.00000 -0.01064 -0.01065 1.26687 D1 -0.31368 0.00008 0.00000 -0.00449 -0.00448 -0.31816 D2 -2.87092 -0.00004 0.00000 -0.00489 -0.00490 -2.87582 D3 1.17171 0.00007 0.00000 -0.00284 -0.00284 1.16886 D4 -3.09897 0.00006 0.00000 -0.00947 -0.00944 -3.10842 D5 0.62698 -0.00006 0.00000 -0.00986 -0.00986 0.61711 D6 -1.61359 0.00005 0.00000 -0.00781 -0.00780 -1.62139 D7 0.31935 0.00004 0.00000 -0.00781 -0.00782 0.31153 D8 2.87068 0.00001 0.00000 -0.00314 -0.00314 2.86754 D9 -1.16838 0.00004 0.00000 -0.00721 -0.00723 -1.17561 D10 3.10471 0.00007 0.00000 -0.00264 -0.00267 3.10204 D11 -0.62715 0.00004 0.00000 0.00203 0.00201 -0.62513 D12 1.61697 0.00007 0.00000 -0.00204 -0.00207 1.61490 D13 -1.87329 0.00008 0.00000 0.00274 0.00280 -1.87049 D14 1.82353 -0.00003 0.00000 0.00291 0.00295 1.82648 D15 0.07253 0.00000 0.00000 -0.00642 -0.00639 0.06614 D16 2.02722 -0.00001 0.00000 0.00920 0.00918 2.03640 D17 -0.16192 -0.00004 0.00000 0.01357 0.01356 -0.14836 D18 2.02641 0.00005 0.00000 0.01323 0.01319 2.03960 D19 -2.17830 0.00004 0.00000 0.01398 0.01398 -2.16432 D20 -0.16176 -0.00005 0.00000 0.01305 0.01308 -0.14869 D21 -2.03386 0.00001 0.00000 0.01384 0.01387 -2.01998 D22 2.17213 0.00000 0.00000 0.01425 0.01428 2.18641 D23 0.15364 0.00009 0.00000 0.01937 0.01933 0.17297 D24 0.31811 0.00004 0.00000 -0.00302 -0.00302 0.31509 D25 2.86979 -0.00008 0.00000 0.00291 0.00292 2.87271 D26 3.10610 -0.00004 0.00000 -0.00383 -0.00385 3.10225 D27 -0.62541 -0.00015 0.00000 0.00210 0.00209 -0.62332 D28 1.17371 -0.00005 0.00000 -0.00810 -0.00809 1.16562 D29 -0.31361 0.00005 0.00000 -0.00068 -0.00068 -0.31429 D30 -2.87052 -0.00012 0.00000 -0.00572 -0.00574 -2.87626 D31 -1.61403 0.00000 0.00000 -0.00780 -0.00776 -1.62179 D32 -3.10135 0.00010 0.00000 -0.00038 -0.00035 -3.10170 D33 0.62493 -0.00007 0.00000 -0.00542 -0.00542 0.61951 D34 1.87458 0.00016 0.00000 0.00098 0.00092 1.87550 D35 -1.82792 0.00007 0.00000 0.00661 0.00658 -1.82134 D36 0.07240 0.00001 0.00000 -0.00596 -0.00597 0.06643 D37 -0.29823 0.00007 0.00000 -0.00717 -0.00717 -0.30541 D38 -1.87294 0.00015 0.00000 0.00366 0.00368 -1.86926 D39 -2.24357 0.00021 0.00000 0.00246 0.00247 -2.24110 D40 1.82446 -0.00002 0.00000 -0.00171 -0.00170 1.82276 D41 1.45383 0.00004 0.00000 -0.00291 -0.00291 1.45093 Item Value Threshold Converged? Maximum Force 0.000442 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.032891 0.001800 NO RMS Displacement 0.011246 0.001200 NO Predicted change in Energy=-9.473785D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.376391 0.434702 0.049635 2 1 0 0.299927 1.506753 0.099410 3 6 0 0.274278 -0.286816 1.232195 4 1 0 0.419971 0.222787 2.167950 5 1 0 0.589579 -1.313695 1.243097 6 6 0 0.155642 -0.182020 -1.175601 7 1 0 0.205320 0.409596 -2.073208 8 1 0 0.470314 -1.200422 -1.310022 9 6 0 -1.927414 -1.284382 0.096449 10 1 0 -1.844846 -2.356407 0.059538 11 6 0 -1.821172 -0.575600 -1.094005 12 1 0 -1.954727 -1.095866 -2.026362 13 1 0 -2.145707 0.448518 -1.115708 14 6 0 -1.714409 -0.652030 1.314991 15 1 0 -1.766266 -1.231797 2.219935 16 1 0 -2.026309 0.368281 1.437668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075926 0.000000 3 C 1.389051 2.121497 0.000000 4 H 2.129335 2.437588 1.075435 0.000000 5 H 2.127603 3.057261 1.074251 1.801361 0.000000 6 C 1.389344 2.120949 2.412993 3.378324 2.705381 7 H 2.129872 2.435769 3.378673 4.250694 3.757029 8 H 2.128642 3.056849 2.708500 3.758238 2.558412 9 C 2.874885 3.570923 2.670676 3.474608 2.766029 10 H 3.567111 4.418783 3.185752 4.028280 2.900773 11 C 2.675427 3.203045 3.144124 4.037388 3.437812 12 H 3.476567 4.046727 4.030040 4.997029 4.148531 13 H 2.778344 2.928737 3.451042 4.173256 4.018849 14 C 2.674613 3.193043 2.023639 2.459354 2.398194 15 H 3.475399 4.033042 2.456102 2.626433 2.551651 16 H 2.775611 2.915206 2.400849 2.557102 3.116051 6 7 8 9 10 6 C 0.000000 7 H 1.076186 0.000000 8 H 1.074350 1.801342 0.000000 9 C 2.678141 3.482173 2.781063 0.000000 10 H 3.202418 4.050007 2.927792 1.075833 0.000000 11 C 2.017265 2.456852 2.384947 1.389547 2.121908 12 H 2.452054 2.633328 2.530790 2.131340 2.439676 13 H 2.386918 2.538828 3.098439 2.126010 3.056030 14 C 3.149769 4.036372 3.458965 1.389276 2.120867 15 H 4.040473 5.001239 4.178979 2.130241 2.436849 16 H 3.448611 4.160303 4.030355 2.130715 3.058774 11 12 13 14 15 11 C 0.000000 12 H 1.076013 0.000000 13 H 1.074528 1.803022 0.000000 14 C 2.412572 3.379258 2.702872 0.000000 15 H 3.378729 4.252651 3.754190 1.075985 0.000000 16 H 2.709679 3.761431 2.557425 1.073949 1.799949 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 1.409513 0.045436 -0.278255 2 1 0 1.801243 0.063890 -1.280165 3 6 0 0.937638 1.233746 0.264624 4 1 0 1.235145 2.165460 -0.182544 5 1 0 0.776872 1.292665 1.325141 6 6 0 1.014830 -1.177960 0.248817 7 1 0 1.366957 -2.083066 -0.214828 8 1 0 0.865529 -1.264161 1.309245 9 6 0 -1.409489 -0.040336 0.279267 10 1 0 -1.796455 -0.045507 1.283083 11 6 0 -0.938949 -1.235903 -0.249933 12 1 0 -1.230337 -2.163065 0.211878 13 1 0 -0.787063 -1.306218 -1.311346 14 6 0 -1.014632 1.175435 -0.264861 15 1 0 -1.364021 2.087410 0.186771 16 1 0 -0.861336 1.250091 -1.325188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5877362 4.0391997 2.4738211 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 231.7953213404 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\dsb113\Year 3 Labs\Transition States\Chair and Boat\(b).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 -0.000380 -0.000435 -0.018070 Ang= -2.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. 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) = -231.619292093 A.U. after 11 cycles NFock= 11 Conv=0.35D-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 0.000788553 -0.000008032 0.000426675 2 1 0.000011376 -0.000078190 0.000126941 3 6 0.000190445 0.001057032 -0.000628971 4 1 -0.000051310 0.000170888 0.000401270 5 1 -0.000246765 0.000021279 0.000003754 6 6 -0.000530801 -0.000686329 -0.000189270 7 1 -0.000064381 -0.000091664 0.000097682 8 1 0.000446768 0.000178915 0.000181054 9 6 -0.000661508 0.000322119 0.000439411 10 1 -0.000079855 0.000006774 0.000034629 11 6 0.000289734 0.000898766 0.000047306 12 1 -0.000286331 0.000065867 0.000121144 13 1 -0.000318537 -0.000291807 -0.000304361 14 6 0.000427639 -0.001647423 -0.000157182 15 1 -0.000125097 -0.000175078 -0.000044127 16 1 0.000210071 0.000256882 -0.000555953 ------------------------------------------------------------------- Cartesian Forces: Max 0.001647423 RMS 0.000435653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000738524 RMS 0.000278806 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09984 -0.00225 0.01318 0.01653 0.01761 Eigenvalues --- 0.01942 0.02029 0.02131 0.02163 0.02383 Eigenvalues --- 0.02863 0.03389 0.03957 0.04210 0.05003 Eigenvalues --- 0.05189 0.07080 0.07725 0.08908 0.09302 Eigenvalues --- 0.09937 0.10629 0.11071 0.13296 0.14445 Eigenvalues --- 0.14837 0.17320 0.18438 0.29625 0.33590 Eigenvalues --- 0.35679 0.36894 0.38807 0.39073 0.39952 Eigenvalues --- 0.40302 0.40336 0.40465 0.41297 0.44417 Eigenvalues --- 0.48701 0.54318 Eigenvectors required to have negative eigenvalues: A22 R11 D39 D34 D38 1 0.29075 0.23231 -0.20432 -0.19862 -0.18740 R6 R7 R13 R3 R2 1 -0.17934 -0.17934 -0.17496 -0.17484 0.17412 RFO step: Lambda0=6.623895647D-06 Lambda=-2.24797528D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.03779786 RMS(Int)= 0.00366183 Iteration 2 RMS(Cart)= 0.00282070 RMS(Int)= 0.00084117 Iteration 3 RMS(Cart)= 0.00000573 RMS(Int)= 0.00084114 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03321 -0.00007 0.00000 -0.00056 -0.00056 2.03264 R2 2.62493 -0.00054 0.00000 0.00312 0.00349 2.62841 R3 2.62548 0.00033 0.00000 0.00067 0.00091 2.62639 R4 2.03228 0.00028 0.00000 0.01043 0.01118 2.04346 R5 2.03004 0.00035 0.00000 0.00097 0.00108 2.03112 R6 4.53695 -0.00018 0.00000 0.08058 0.08080 4.61775 R7 4.83222 0.00014 0.00000 0.24090 0.24038 5.07260 R8 4.53193 -0.00013 0.00000 -0.03276 -0.03280 4.49913 R9 2.03370 -0.00013 0.00000 -0.00047 -0.00047 2.03323 R10 2.03023 -0.00006 0.00000 -0.00041 -0.00041 2.02981 R11 4.51062 0.00057 0.00000 0.02506 0.02513 4.53575 R12 2.03303 -0.00001 0.00000 0.00003 0.00003 2.03306 R13 2.62586 0.00013 0.00000 -0.00339 -0.00376 2.62211 R14 2.62535 -0.00070 0.00000 0.00051 0.00028 2.62563 R15 2.03337 -0.00010 0.00000 0.00101 0.00101 2.03438 R16 2.03056 -0.00065 0.00000 -0.00156 -0.00173 2.02883 R17 2.03332 0.00006 0.00000 -0.00121 -0.00121 2.03211 R18 2.02947 0.00055 0.00000 0.00359 0.00361 2.03308 A1 2.06343 0.00005 0.00000 -0.00023 -0.00024 2.06319 A2 2.06213 0.00019 0.00000 0.00275 0.00257 2.06470 A3 2.10427 -0.00029 0.00000 -0.00047 -0.00032 2.10396 A4 2.07679 0.00016 0.00000 0.01263 0.01281 2.08959 A5 2.07555 -0.00014 0.00000 -0.01275 -0.01257 2.06298 A6 1.57237 0.00021 0.00000 -0.03710 -0.03710 1.53527 A7 1.98709 0.00004 0.00000 -0.00625 -0.00674 1.98034 A8 2.14267 -0.00034 0.00000 -0.02613 -0.02838 2.11429 A9 0.99392 0.00041 0.00000 0.01784 0.01652 1.01044 A10 2.07623 -0.00004 0.00000 -0.00575 -0.00541 2.07082 A11 2.07668 -0.00019 0.00000 0.00532 0.00545 2.08213 A12 1.58460 0.00003 0.00000 0.04188 0.04117 1.62577 A13 1.98584 0.00007 0.00000 0.00231 0.00196 1.98780 A14 1.49093 -0.00020 0.00000 -0.03054 -0.03043 1.46049 A15 2.13642 0.00045 0.00000 -0.02043 -0.02042 2.11600 A16 2.06351 0.00001 0.00000 -0.00393 -0.00363 2.05987 A17 2.06222 -0.00001 0.00000 0.00538 0.00554 2.06776 A18 2.10312 -0.00003 0.00000 -0.01053 -0.01156 2.09156 A19 2.07856 -0.00032 0.00000 -0.00854 -0.00822 2.07034 A20 2.07186 0.00073 0.00000 0.03230 0.03225 2.10411 A21 1.98870 -0.00042 0.00000 -0.01691 -0.01711 1.97158 A22 0.99743 0.00014 0.00000 0.02834 0.02846 1.02589 A23 1.56622 0.00074 0.00000 -0.00339 -0.00226 1.56396 A24 1.49357 0.00008 0.00000 0.02375 0.02285 1.51642 A25 2.14666 -0.00050 0.00000 0.05504 0.05387 2.20053 A26 2.07720 0.00010 0.00000 0.00790 0.00720 2.08440 A27 2.08071 -0.00058 0.00000 -0.06652 -0.06676 2.01395 A28 1.98433 0.00034 0.00000 0.02218 0.02066 2.00499 A29 0.99166 0.00044 0.00000 -0.03238 -0.03390 0.95776 A30 1.26687 0.00042 0.00000 -0.06866 -0.06982 1.19705 D1 -0.31816 0.00007 0.00000 -0.04505 -0.04508 -0.36325 D2 -2.87582 -0.00004 0.00000 -0.03128 -0.03096 -2.90678 D3 1.16886 0.00029 0.00000 0.03242 0.03256 1.20142 D4 -3.10842 0.00021 0.00000 -0.05212 -0.05204 3.12273 D5 0.61711 0.00010 0.00000 -0.03835 -0.03792 0.57919 D6 -1.62139 0.00044 0.00000 0.02535 0.02560 -1.59579 D7 0.31153 0.00014 0.00000 -0.03387 -0.03396 0.27757 D8 2.86754 -0.00014 0.00000 -0.02967 -0.02963 2.83791 D9 -1.17561 0.00035 0.00000 -0.02235 -0.02190 -1.19751 D10 3.10204 -0.00003 0.00000 -0.02739 -0.02755 3.07449 D11 -0.62513 -0.00031 0.00000 -0.02319 -0.02322 -0.64836 D12 1.61490 0.00018 0.00000 -0.01587 -0.01549 1.59940 D13 -1.87049 0.00008 0.00000 0.02751 0.02786 -1.84262 D14 1.82648 -0.00007 0.00000 0.03439 0.03467 1.86115 D15 0.06614 -0.00004 0.00000 -0.05985 -0.05743 0.00872 D16 2.03640 -0.00004 0.00000 0.07410 0.07418 2.11058 D17 -0.14836 0.00013 0.00000 0.13149 0.12838 -0.01998 D18 2.03960 -0.00024 0.00000 0.06256 0.06364 2.10323 D19 -2.16432 -0.00020 0.00000 0.06965 0.07005 -2.09427 D20 -0.14869 0.00015 0.00000 0.12508 0.12772 -0.02097 D21 -2.01998 -0.00020 0.00000 0.05304 0.05334 -1.96664 D22 2.18641 -0.00017 0.00000 0.06145 0.06208 2.24849 D23 0.17297 -0.00021 0.00000 0.08330 0.08290 0.25588 D24 0.31509 0.00011 0.00000 -0.00852 -0.00878 0.30631 D25 2.87271 -0.00006 0.00000 -0.00140 -0.00143 2.87128 D26 3.10225 0.00002 0.00000 -0.03592 -0.03649 3.06576 D27 -0.62332 -0.00014 0.00000 -0.02880 -0.02914 -0.65245 D28 1.16562 0.00035 0.00000 -0.02778 -0.02778 1.13785 D29 -0.31429 -0.00015 0.00000 -0.05264 -0.05235 -0.36664 D30 -2.87626 0.00001 0.00000 0.00821 0.00756 -2.86870 D31 -1.62179 0.00043 0.00000 0.00144 0.00190 -1.61989 D32 -3.10170 -0.00007 0.00000 -0.02342 -0.02268 -3.12438 D33 0.61951 0.00009 0.00000 0.03743 0.03723 0.65674 D34 1.87550 -0.00009 0.00000 -0.00024 -0.00141 1.87409 D35 -1.82134 -0.00024 0.00000 0.00816 0.00726 -1.81408 D36 0.06643 -0.00005 0.00000 -0.05452 -0.05688 0.00955 D37 -0.30541 -0.00007 0.00000 -0.07094 -0.07174 -0.37715 D38 -1.86926 -0.00018 0.00000 -0.03572 -0.03519 -1.90445 D39 -2.24110 -0.00020 0.00000 -0.05214 -0.05005 -2.29115 D40 1.82276 0.00002 0.00000 0.02461 0.02452 1.84728 D41 1.45093 0.00000 0.00000 0.00820 0.00966 1.46058 Item Value Threshold Converged? Maximum Force 0.000739 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.152766 0.001800 NO RMS Displacement 0.039171 0.001200 NO Predicted change in Energy=-2.704456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392523 0.443393 0.067113 2 1 0 0.329294 1.515034 0.134687 3 6 0 0.289246 -0.296649 1.240255 4 1 0 0.486747 0.176964 2.192100 5 1 0 0.568202 -1.334270 1.212447 6 6 0 0.164328 -0.153570 -1.167059 7 1 0 0.190777 0.460730 -2.049995 8 1 0 0.489602 -1.164169 -1.330287 9 6 0 -1.948359 -1.294577 0.108365 10 1 0 -1.858735 -2.366393 0.083211 11 6 0 -1.844167 -0.603390 -1.090269 12 1 0 -1.965973 -1.147140 -2.011382 13 1 0 -2.166796 0.418145 -1.161092 14 6 0 -1.706399 -0.637599 1.308505 15 1 0 -1.773409 -1.183530 2.232536 16 1 0 -2.056311 0.378621 1.356828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075629 0.000000 3 C 1.390895 2.122752 0.000000 4 H 2.143696 2.459303 1.081353 0.000000 5 H 2.121966 3.055679 1.074824 1.802826 0.000000 6 C 1.389826 2.122733 2.414795 3.390745 2.686860 7 H 2.126769 2.429729 3.377730 4.261865 3.742727 8 H 2.132230 3.057773 2.720371 3.769066 2.549630 9 C 2.915813 3.616947 2.698872 3.526631 2.748391 10 H 3.600461 4.455962 3.199440 4.051835 2.868881 11 C 2.727282 3.272945 3.174410 4.100739 3.414119 12 H 3.523129 4.118377 4.047529 5.043644 4.104892 13 H 2.838879 3.018721 3.508495 4.282914 4.023042 14 C 2.667409 3.186804 2.025711 2.500828 2.380838 15 H 3.468025 4.013050 2.454735 2.638349 2.558603 16 H 2.768455 2.911386 2.443607 2.684304 3.137341 6 7 8 9 10 6 C 0.000000 7 H 1.075937 0.000000 8 H 1.074131 1.802102 0.000000 9 C 2.718832 3.509348 2.833793 0.000000 10 H 3.248468 4.091906 2.992994 1.075851 0.000000 11 C 2.059681 2.488860 2.412169 1.387558 2.117887 12 H 2.497648 2.690410 2.548339 2.124941 2.425984 13 H 2.400215 2.519943 3.096578 2.143047 3.065427 14 C 3.140433 4.010627 3.473172 1.389425 2.124449 15 H 4.046342 4.990159 4.220818 2.134254 2.454801 16 H 3.403596 4.081983 4.010294 2.090431 3.032530 11 12 13 14 15 11 C 0.000000 12 H 1.076545 0.000000 13 H 1.073611 1.792607 0.000000 14 C 2.402971 3.368778 2.724972 0.000000 15 H 3.373811 4.248440 3.773172 1.075344 0.000000 16 H 2.645304 3.698776 2.520653 1.075860 1.813068 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 1.421343 -0.138985 -0.277617 2 1 0 1.825943 -0.163236 -1.273955 3 6 0 1.107022 1.098344 0.274478 4 1 0 1.562748 1.994498 -0.123701 5 1 0 0.914524 1.149105 1.330705 6 6 0 0.862870 -1.303756 0.235249 7 1 0 1.077620 -2.237661 -0.253979 8 1 0 0.712797 -1.392284 1.295154 9 6 0 -1.425102 0.164400 0.277065 10 1 0 -1.802595 0.229644 1.282399 11 6 0 -1.132791 -1.094032 -0.229120 12 1 0 -1.547691 -1.956956 0.262987 13 1 0 -0.994390 -1.239477 -1.283791 14 6 0 -0.831396 1.289379 -0.281895 15 1 0 -1.050314 2.260040 0.125848 16 1 0 -0.710322 1.264226 -1.350625 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6075215 3.9455182 2.4420888 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 230.9403038876 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(b).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997605 0.002432 0.000154 0.069131 Ang= 7.93 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724595. 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) = -231.618136564 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002915310 -0.001561036 -0.006216999 2 1 -0.000101171 0.000082731 0.000025539 3 6 -0.005137658 -0.003295664 0.002605918 4 1 -0.003307781 -0.000582491 -0.003791733 5 1 0.001482648 0.000499759 0.000521305 6 6 0.003638571 0.002072446 0.002836401 7 1 -0.000174418 -0.000393540 -0.000306309 8 1 -0.001170044 -0.000182434 0.000821491 9 6 0.007986099 -0.000627102 -0.006128856 10 1 -0.000445618 -0.000221860 -0.000233923 11 6 -0.003133487 -0.002407472 -0.001651687 12 1 0.001165055 -0.000029845 -0.000102558 13 1 0.000012523 0.000454197 0.003163446 14 6 -0.001704731 0.004854951 0.002536777 15 1 -0.000555695 0.000554529 0.000419979 16 1 0.004361017 0.000782829 0.005501209 ------------------------------------------------------------------- Cartesian Forces: Max 0.007986099 RMS 0.002759554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004930920 RMS 0.001517812 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09911 0.00153 0.01414 0.01660 0.01762 Eigenvalues --- 0.01949 0.02029 0.02122 0.02187 0.02389 Eigenvalues --- 0.02879 0.03397 0.03978 0.04252 0.05121 Eigenvalues --- 0.05729 0.06944 0.07603 0.08895 0.09242 Eigenvalues --- 0.09967 0.10604 0.11174 0.13350 0.14405 Eigenvalues --- 0.14811 0.17344 0.18434 0.29343 0.33709 Eigenvalues --- 0.35641 0.36909 0.38807 0.39072 0.39950 Eigenvalues --- 0.40301 0.40333 0.40457 0.41173 0.44439 Eigenvalues --- 0.48696 0.54299 Eigenvectors required to have negative eigenvalues: A22 R11 D39 D34 D38 1 -0.29536 -0.23605 0.21059 0.20523 0.18673 R13 R2 R3 D4 A15 1 0.17525 -0.17414 0.17299 0.17293 0.17233 RFO step: Lambda0=1.743465480D-04 Lambda=-2.17976432D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03128519 RMS(Int)= 0.00100345 Iteration 2 RMS(Cart)= 0.00085168 RMS(Int)= 0.00051903 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00051903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03264 0.00009 0.00000 0.00029 0.00029 2.03294 R2 2.62841 0.00229 0.00000 -0.00292 -0.00272 2.62569 R3 2.62639 -0.00428 0.00000 -0.00222 -0.00203 2.62436 R4 2.04346 -0.00168 0.00000 -0.01015 -0.00970 2.03376 R5 2.03112 -0.00154 0.00000 -0.00093 -0.00085 2.03027 R6 4.61775 -0.00074 0.00000 -0.06832 -0.06809 4.54966 R7 5.07260 -0.00433 0.00000 -0.19066 -0.19098 4.88162 R8 4.49913 -0.00096 0.00000 0.02281 0.02278 4.52191 R9 2.03323 0.00002 0.00000 0.00006 0.00006 2.03328 R10 2.02981 -0.00031 0.00000 0.00010 0.00010 2.02991 R11 4.53575 -0.00091 0.00000 -0.01009 -0.01012 4.52563 R12 2.03306 0.00019 0.00000 0.00007 0.00007 2.03313 R13 2.62211 -0.00229 0.00000 0.00289 0.00268 2.62479 R14 2.62563 0.00493 0.00000 0.00130 0.00112 2.62676 R15 2.03438 -0.00003 0.00000 -0.00096 -0.00096 2.03342 R16 2.02883 0.00052 0.00000 0.00099 0.00097 2.02980 R17 2.03211 0.00011 0.00000 0.00116 0.00116 2.03327 R18 2.03308 -0.00029 0.00000 -0.00129 -0.00143 2.03165 A1 2.06319 -0.00052 0.00000 0.00117 0.00117 2.06436 A2 2.06470 -0.00006 0.00000 0.00014 0.00008 2.06478 A3 2.10396 0.00083 0.00000 -0.00306 -0.00304 2.10092 A4 2.08959 0.00013 0.00000 -0.00804 -0.00782 2.08177 A5 2.06298 -0.00157 0.00000 0.00275 0.00279 2.06577 A6 1.53527 0.00051 0.00000 0.03068 0.03086 1.56612 A7 1.98034 0.00059 0.00000 0.00820 0.00795 1.98829 A8 2.11429 0.00259 0.00000 0.02606 0.02493 2.13922 A9 1.01044 -0.00240 0.00000 -0.01337 -0.01411 0.99633 A10 2.07082 0.00015 0.00000 0.00510 0.00529 2.07611 A11 2.08213 0.00028 0.00000 -0.00742 -0.00727 2.07486 A12 1.62577 -0.00051 0.00000 -0.03159 -0.03204 1.59373 A13 1.98780 0.00005 0.00000 -0.00102 -0.00128 1.98653 A14 1.46049 0.00042 0.00000 0.02208 0.02220 1.48269 A15 2.11600 -0.00069 0.00000 0.02103 0.02098 2.13698 A16 2.05987 -0.00030 0.00000 0.00304 0.00323 2.06310 A17 2.06776 -0.00022 0.00000 -0.00434 -0.00427 2.06349 A18 2.09156 0.00102 0.00000 0.01086 0.01011 2.10168 A19 2.07034 0.00101 0.00000 0.00574 0.00593 2.07627 A20 2.10411 -0.00198 0.00000 -0.02490 -0.02489 2.07922 A21 1.97158 0.00118 0.00000 0.01192 0.01171 1.98329 A22 1.02589 -0.00251 0.00000 -0.03009 -0.02991 0.99598 A23 1.56396 -0.00412 0.00000 -0.00735 -0.00656 1.55740 A24 1.51642 0.00002 0.00000 -0.00925 -0.00987 1.50655 A25 2.20053 0.00225 0.00000 -0.04139 -0.04181 2.15872 A26 2.08440 0.00017 0.00000 -0.00435 -0.00476 2.07964 A27 2.01395 0.00269 0.00000 0.05579 0.05540 2.06935 A28 2.00499 -0.00174 0.00000 -0.01856 -0.01933 1.98566 A29 0.95776 -0.00246 0.00000 0.02729 0.02632 0.98408 A30 1.19705 -0.00177 0.00000 0.05438 0.05368 1.25072 D1 -0.36325 -0.00031 0.00000 0.03051 0.03049 -0.33275 D2 -2.90678 0.00102 0.00000 0.02249 0.02256 -2.88423 D3 1.20142 -0.00185 0.00000 -0.02842 -0.02832 1.17310 D4 3.12273 -0.00110 0.00000 0.03612 0.03618 -3.12427 D5 0.57919 0.00023 0.00000 0.02810 0.02824 0.60744 D6 -1.59579 -0.00264 0.00000 -0.02281 -0.02263 -1.61843 D7 0.27757 -0.00059 0.00000 0.02494 0.02485 0.30243 D8 2.83791 0.00032 0.00000 0.01845 0.01846 2.85637 D9 -1.19751 -0.00079 0.00000 0.01694 0.01716 -1.18036 D10 3.07449 0.00011 0.00000 0.01952 0.01937 3.09386 D11 -0.64836 0.00102 0.00000 0.01303 0.01298 -0.63538 D12 1.59940 -0.00009 0.00000 0.01152 0.01168 1.61108 D13 -1.84262 -0.00089 0.00000 -0.02364 -0.02325 -1.86588 D14 1.86115 0.00045 0.00000 -0.02592 -0.02567 1.83548 D15 0.00872 0.00048 0.00000 0.03989 0.04152 0.05024 D16 2.11058 -0.00180 0.00000 -0.05769 -0.05750 2.05307 D17 -0.01998 -0.00111 0.00000 -0.09100 -0.09293 -0.11291 D18 2.10323 -0.00014 0.00000 -0.04597 -0.04522 2.05801 D19 -2.09427 0.00029 0.00000 -0.04949 -0.04906 -2.14334 D20 -0.02097 -0.00117 0.00000 -0.09471 -0.09317 -0.11414 D21 -1.96664 -0.00075 0.00000 -0.04311 -0.04287 -2.00951 D22 2.24849 -0.00095 0.00000 -0.05133 -0.05091 2.19758 D23 0.25588 -0.00116 0.00000 -0.06688 -0.06722 0.18865 D24 0.30631 -0.00115 0.00000 0.00415 0.00395 0.31026 D25 2.87128 -0.00035 0.00000 -0.00570 -0.00578 2.86550 D26 3.06576 0.00021 0.00000 0.03049 0.03008 3.09585 D27 -0.65245 0.00101 0.00000 0.02063 0.02036 -0.63209 D28 1.13785 -0.00136 0.00000 0.02301 0.02301 1.16085 D29 -0.36664 0.00096 0.00000 0.03759 0.03778 -0.32886 D30 -2.86870 -0.00019 0.00000 -0.00812 -0.00864 -2.87734 D31 -1.61989 -0.00270 0.00000 -0.00506 -0.00476 -1.62466 D32 -3.12438 -0.00039 0.00000 0.00953 0.01001 -3.11437 D33 0.65674 -0.00154 0.00000 -0.03619 -0.03641 0.62034 D34 1.87409 -0.00005 0.00000 0.00443 0.00361 1.87770 D35 -1.81408 0.00073 0.00000 -0.00595 -0.00659 -1.82067 D36 0.00955 0.00053 0.00000 0.04301 0.04171 0.05126 D37 -0.37715 0.00059 0.00000 0.05266 0.05214 -0.32500 D38 -1.90445 0.00226 0.00000 0.03271 0.03314 -1.87131 D39 -2.29115 0.00232 0.00000 0.04236 0.04358 -2.24757 D40 1.84728 0.00055 0.00000 -0.01456 -0.01441 1.83287 D41 1.46058 0.00061 0.00000 -0.00492 -0.00398 1.45660 Item Value Threshold Converged? Maximum Force 0.004931 0.000450 NO RMS Force 0.001518 0.000300 NO Maximum Displacement 0.126646 0.001800 NO RMS Displacement 0.031187 0.001200 NO Predicted change in Energy=-1.123452D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378808 0.437094 0.052700 2 1 0 0.305832 1.509063 0.106263 3 6 0 0.274678 -0.289562 1.232409 4 1 0 0.434772 0.208247 2.173048 5 1 0 0.582021 -1.319020 1.226500 6 6 0 0.156586 -0.177617 -1.172604 7 1 0 0.199534 0.416379 -2.068723 8 1 0 0.478536 -1.193233 -1.309498 9 6 0 -1.927286 -1.285341 0.099013 10 1 0 -1.841179 -2.357211 0.064184 11 6 0 -1.824381 -0.579376 -1.092745 12 1 0 -1.952912 -1.105306 -2.022657 13 1 0 -2.156365 0.441616 -1.126018 14 6 0 -1.713057 -0.647719 1.315441 15 1 0 -1.773090 -1.219684 2.224803 16 1 0 -2.031926 0.373272 1.423846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075785 0.000000 3 C 1.389455 2.122317 0.000000 4 H 2.133396 2.445476 1.076218 0.000000 5 H 2.122036 3.054385 1.074374 1.802826 0.000000 6 C 1.388749 2.121949 2.410512 3.379300 2.690631 7 H 2.129085 2.436354 3.376606 4.253384 3.743848 8 H 2.126851 3.055586 2.705452 3.754223 2.541223 9 C 2.878714 3.577089 2.669234 3.480194 2.751178 10 H 3.568839 4.422613 3.180688 4.026020 2.881096 11 C 2.683150 3.215121 3.145852 4.048398 3.422972 12 H 3.481813 4.058220 4.027785 5.003039 4.126569 13 H 2.795800 2.953028 3.465079 4.201463 4.016582 14 C 2.673430 3.192136 2.021451 2.466037 2.392893 15 H 3.477586 4.031896 2.458318 2.629890 2.559887 16 H 2.774122 2.913959 2.407576 2.583242 3.120179 6 7 8 9 10 6 C 0.000000 7 H 1.075967 0.000000 8 H 1.074182 1.801420 0.000000 9 C 2.680781 3.481134 2.789331 0.000000 10 H 3.204893 4.050507 2.936482 1.075887 0.000000 11 C 2.022873 2.457700 2.393163 1.388979 2.121194 12 H 2.456252 2.636412 2.535403 2.129449 2.436115 13 H 2.394862 2.537635 3.106300 2.129685 3.057672 14 C 3.147527 4.030244 3.462798 1.390019 2.122363 15 H 4.043751 5.000231 4.190680 2.132386 2.442719 16 H 3.440148 4.144793 4.028340 2.125353 3.056240 11 12 13 14 15 11 C 0.000000 12 H 1.076039 0.000000 13 H 1.074125 1.799534 0.000000 14 C 2.411726 3.377841 2.709962 0.000000 15 H 3.379164 4.252803 3.759630 1.075959 0.000000 16 H 2.698859 3.751109 2.553813 1.075105 1.801676 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 1.412851 0.015668 -0.279733 2 1 0 1.807511 0.028791 -1.280424 3 6 0 0.963980 1.211753 0.266600 4 1 0 1.289849 2.142402 -0.164616 5 1 0 0.797260 1.257685 1.326965 6 6 0 0.990588 -1.198521 0.245684 7 1 0 1.317089 -2.110498 -0.222716 8 1 0 0.847627 -1.282960 1.306956 9 6 0 -1.410655 -0.007146 0.280881 10 1 0 -1.794096 -0.000853 1.286101 11 6 0 -0.971387 -1.214622 -0.246668 12 1 0 -1.281308 -2.131871 0.222866 13 1 0 -0.829153 -1.300729 -1.307847 14 6 0 -0.985404 1.196968 -0.268140 15 1 0 -1.318272 2.120471 0.172346 16 1 0 -0.836342 1.252966 -1.331387 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5923851 4.0299964 2.4724075 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 231.7392072630 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\dsb113\Year 3 Labs\Transition States\Chair and Boat\(b).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998320 -0.002226 -0.000395 -0.057896 Ang= -6.64 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. 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) = -231.619248157 A.U. after 13 cycles NFock= 13 Conv=0.51D-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 0.000039663 0.000497392 -0.000097053 2 1 -0.000097798 -0.000000061 0.000017182 3 6 -0.000312107 -0.000236180 -0.000276198 4 1 -0.000651205 0.000070220 -0.000260262 5 1 0.000122348 0.000056746 0.000845574 6 6 0.000303547 0.000362852 -0.000200239 7 1 0.000183942 -0.000064568 -0.000084061 8 1 -0.000339132 -0.000145304 0.000064941 9 6 -0.000288972 0.000428657 -0.000085971 10 1 -0.000074364 0.000043093 0.000037198 11 6 -0.000244470 -0.000616654 -0.000395153 12 1 -0.000074744 -0.000124489 0.000036384 13 1 0.000262353 0.000204755 0.000602232 14 6 -0.000040364 0.000037359 -0.000311204 15 1 0.000221051 -0.000228605 -0.000122115 16 1 0.000990251 -0.000285216 0.000228744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990251 RMS 0.000318936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000534930 RMS 0.000188003 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09739 0.00137 0.01398 0.01654 0.01782 Eigenvalues --- 0.01932 0.02027 0.02124 0.02182 0.02406 Eigenvalues --- 0.02915 0.03393 0.03999 0.04234 0.05135 Eigenvalues --- 0.06448 0.07128 0.07733 0.08930 0.09300 Eigenvalues --- 0.09983 0.10686 0.11128 0.13449 0.14461 Eigenvalues --- 0.14955 0.17404 0.18581 0.29569 0.33818 Eigenvalues --- 0.35758 0.36991 0.38814 0.39074 0.39954 Eigenvalues --- 0.40303 0.40336 0.40466 0.41309 0.44546 Eigenvalues --- 0.48699 0.54319 Eigenvectors required to have negative eigenvalues: A22 R11 D39 D34 D38 1 0.28859 0.24316 -0.20855 -0.19843 -0.18683 D4 R3 R13 R2 A15 1 -0.17880 -0.17500 -0.17379 0.17237 -0.17048 RFO step: Lambda0=4.092194033D-06 Lambda=-5.90503146D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.937 Iteration 1 RMS(Cart)= 0.06141350 RMS(Int)= 0.00373676 Iteration 2 RMS(Cart)= 0.00350043 RMS(Int)= 0.00096582 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.00096581 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03294 0.00001 0.00000 0.00043 0.00043 2.03337 R2 2.62569 0.00043 0.00000 0.00031 0.00052 2.62620 R3 2.62436 0.00016 0.00000 0.00632 0.00629 2.63065 R4 2.03376 -0.00015 0.00000 0.00097 0.00167 2.03543 R5 2.03027 0.00009 0.00000 -0.00134 -0.00096 2.02932 R6 4.54966 -0.00043 0.00000 -0.08959 -0.08978 4.45987 R7 4.88162 -0.00053 0.00000 -0.21733 -0.21781 4.66381 R8 4.52191 0.00001 0.00000 -0.01336 -0.01335 4.50856 R9 2.03328 0.00004 0.00000 0.00053 0.00053 2.03382 R10 2.02991 0.00003 0.00000 0.00056 0.00056 2.03047 R11 4.52563 0.00006 0.00000 -0.02435 -0.02393 4.50170 R12 2.03313 -0.00005 0.00000 -0.00037 -0.00037 2.03277 R13 2.62479 -0.00032 0.00000 0.00185 0.00163 2.62642 R14 2.62676 -0.00014 0.00000 -0.00641 -0.00640 2.62035 R15 2.03342 0.00004 0.00000 0.00005 0.00005 2.03347 R16 2.02980 0.00026 0.00000 0.00176 0.00136 2.03117 R17 2.03327 0.00001 0.00000 -0.00001 -0.00001 2.03326 R18 2.03165 -0.00008 0.00000 -0.00618 -0.00624 2.02541 A1 2.06436 -0.00004 0.00000 -0.00709 -0.00695 2.05741 A2 2.06478 -0.00007 0.00000 -0.00889 -0.00880 2.05599 A3 2.10092 0.00010 0.00000 0.01022 0.00970 2.11062 A4 2.08177 -0.00022 0.00000 -0.01870 -0.01854 2.06323 A5 2.06577 0.00037 0.00000 0.03944 0.04040 2.10617 A6 1.56612 -0.00014 0.00000 0.04686 0.04572 1.61185 A7 1.98829 -0.00010 0.00000 -0.01291 -0.01393 1.97436 A8 2.13922 0.00000 0.00000 -0.00206 -0.00576 2.13346 A9 0.99633 0.00001 0.00000 0.00496 0.00282 0.99915 A10 2.07611 0.00000 0.00000 0.00061 0.00127 2.07738 A11 2.07486 0.00016 0.00000 0.00331 0.00308 2.07793 A12 1.59373 -0.00027 0.00000 -0.04793 -0.04892 1.54481 A13 1.98653 -0.00005 0.00000 -0.00105 -0.00131 1.98522 A14 1.48269 0.00029 0.00000 0.04000 0.04046 1.52315 A15 2.13698 -0.00021 0.00000 0.00737 0.00719 2.14417 A16 2.06310 -0.00003 0.00000 -0.00123 -0.00105 2.06205 A17 2.06349 0.00002 0.00000 -0.00063 -0.00017 2.06332 A18 2.10168 0.00001 0.00000 -0.00003 -0.00090 2.10078 A19 2.07627 0.00001 0.00000 0.00152 0.00187 2.07814 A20 2.07922 -0.00026 0.00000 -0.01415 -0.01396 2.06526 A21 1.98329 0.00027 0.00000 0.01003 0.00995 1.99324 A22 0.99598 0.00053 0.00000 0.01138 0.01022 1.00621 A23 1.55740 0.00052 0.00000 0.09646 0.09666 1.65406 A24 1.50655 -0.00016 0.00000 -0.05444 -0.05401 1.45254 A25 2.15872 -0.00022 0.00000 -0.05547 -0.05778 2.10094 A26 2.07964 -0.00005 0.00000 -0.01076 -0.01005 2.06959 A27 2.06935 -0.00026 0.00000 0.00360 0.00457 2.07392 A28 1.98566 0.00022 0.00000 0.00945 0.00804 1.99370 A29 0.98408 0.00019 0.00000 0.03857 0.03643 1.02051 A30 1.25072 0.00020 0.00000 0.07868 0.07738 1.32811 D1 -0.33275 0.00008 0.00000 0.05700 0.05721 -0.27554 D2 -2.88423 0.00001 0.00000 0.04690 0.04722 -2.83701 D3 1.17310 -0.00005 0.00000 0.00154 0.00112 1.17421 D4 -3.12427 0.00014 0.00000 0.07718 0.07781 -3.04647 D5 0.60744 0.00007 0.00000 0.06708 0.06781 0.67525 D6 -1.61843 0.00002 0.00000 0.02172 0.02171 -1.59672 D7 0.30243 0.00007 0.00000 0.05181 0.05172 0.35415 D8 2.85637 0.00025 0.00000 0.05671 0.05689 2.91325 D9 -1.18036 -0.00012 0.00000 0.03263 0.03268 -1.14768 D10 3.09386 0.00001 0.00000 0.03198 0.03150 3.12537 D11 -0.63538 0.00020 0.00000 0.03689 0.03667 -0.59871 D12 1.61108 -0.00018 0.00000 0.01280 0.01246 1.62354 D13 -1.86588 -0.00003 0.00000 -0.02610 -0.02469 -1.89056 D14 1.83548 -0.00004 0.00000 -0.03256 -0.03151 1.80397 D15 0.05024 0.00009 0.00000 0.07382 0.07504 0.12528 D16 2.05307 0.00016 0.00000 -0.07910 -0.07929 1.97378 D17 -0.11291 -0.00019 0.00000 -0.16394 -0.16510 -0.27800 D18 2.05801 -0.00019 0.00000 -0.10508 -0.10462 1.95339 D19 -2.14334 -0.00028 0.00000 -0.12092 -0.12241 -2.26575 D20 -0.11414 -0.00018 0.00000 -0.16231 -0.15900 -0.27314 D21 -2.00951 -0.00005 0.00000 -0.07144 -0.07094 -2.08045 D22 2.19758 -0.00007 0.00000 -0.07538 -0.07446 2.12312 D23 0.18865 -0.00016 0.00000 -0.10201 -0.10205 0.08660 D24 0.31026 0.00006 0.00000 0.02884 0.02881 0.33907 D25 2.86550 0.00017 0.00000 0.02735 0.02814 2.89364 D26 3.09585 0.00007 0.00000 0.02281 0.02222 3.11807 D27 -0.63209 0.00019 0.00000 0.02132 0.02155 -0.61054 D28 1.16085 0.00016 0.00000 0.03337 0.03314 1.19399 D29 -0.32886 0.00006 0.00000 0.04107 0.04153 -0.28733 D30 -2.87734 0.00014 0.00000 0.03380 0.03423 -2.84311 D31 -1.62466 0.00016 0.00000 0.03952 0.03990 -1.58475 D32 -3.11437 0.00005 0.00000 0.04722 0.04829 -3.06607 D33 0.62034 0.00014 0.00000 0.03995 0.04099 0.66133 D34 1.87770 -0.00014 0.00000 -0.01493 -0.01650 1.86120 D35 -1.82067 -0.00010 0.00000 -0.01853 -0.01924 -1.83991 D36 0.05126 0.00008 0.00000 0.07246 0.07015 0.12140 D37 -0.32500 0.00011 0.00000 0.09178 0.09119 -0.23382 D38 -1.87131 -0.00026 0.00000 -0.02567 -0.02547 -1.89678 D39 -2.24757 -0.00023 0.00000 -0.00635 -0.00443 -2.25200 D40 1.83287 -0.00010 0.00000 -0.02606 -0.02660 1.80627 D41 1.45660 -0.00007 0.00000 -0.00674 -0.00556 1.45105 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.195626 0.001800 NO RMS Displacement 0.061258 0.001200 NO Predicted change in Energy=-3.666604D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382361 0.434709 0.036130 2 1 0 0.291695 1.506699 0.056563 3 6 0 0.273786 -0.249758 1.240730 4 1 0 0.364198 0.311763 2.155427 5 1 0 0.624929 -1.260657 1.330021 6 6 0 0.163204 -0.212376 -1.176773 7 1 0 0.240648 0.350875 -2.090591 8 1 0 0.450635 -1.242741 -1.277947 9 6 0 -1.943617 -1.286863 0.078188 10 1 0 -1.889608 -2.358915 0.008162 11 6 0 -1.829579 -0.546776 -1.092679 12 1 0 -2.007411 -1.031336 -2.036868 13 1 0 -2.110436 0.490478 -1.069873 14 6 0 -1.693170 -0.696662 1.307695 15 1 0 -1.720869 -1.312592 2.189478 16 1 0 -2.006195 0.315753 1.468298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076011 0.000000 3 C 1.389727 2.118422 0.000000 4 H 2.122938 2.416270 1.077103 0.000000 5 H 2.146452 3.064473 1.073868 1.794932 0.000000 6 C 1.392078 2.119633 2.420319 3.379153 2.756101 7 H 2.133086 2.439017 3.385196 4.247995 3.800696 8 H 2.131970 3.060326 2.713120 3.769882 2.613846 9 C 2.894089 3.577859 2.709975 3.492353 2.857481 10 H 3.600966 4.438851 3.263134 4.101574 3.045714 11 C 2.670244 3.168173 3.155497 4.012473 3.521890 12 H 3.486778 4.013721 4.069075 5.000378 4.279923 13 H 2.727707 2.841090 3.401668 4.069190 4.038339 14 C 2.684158 3.218668 2.018199 2.443017 2.385828 15 H 3.480451 4.067941 2.451202 2.643330 2.498826 16 H 2.787553 2.948160 2.360064 2.467979 3.070342 6 7 8 9 10 6 C 0.000000 7 H 1.076249 0.000000 8 H 1.074479 1.801138 0.000000 9 C 2.677339 3.486660 2.751997 0.000000 10 H 3.197771 4.035556 2.894245 1.075694 0.000000 11 C 2.022394 2.467274 2.391248 1.389843 2.121156 12 H 2.474273 2.639538 2.581210 2.131391 2.441002 13 H 2.382198 2.566894 3.099423 2.122454 3.054499 14 C 3.138986 4.047880 3.402888 1.386631 2.119070 15 H 4.011465 4.993361 4.091863 2.123164 2.425161 16 H 3.461446 4.208945 4.000846 2.122427 3.049498 11 12 13 14 15 11 C 0.000000 12 H 1.076064 0.000000 13 H 1.074847 1.805993 0.000000 14 C 2.408914 3.375923 2.690025 0.000000 15 H 3.372069 4.245375 3.745155 1.075955 0.000000 16 H 2.708090 3.755108 2.546312 1.071802 1.803612 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 1.412138 -0.116683 -0.269324 2 1 0 1.794253 -0.173193 -1.273612 3 6 0 1.078345 1.136775 0.229442 4 1 0 1.447337 2.005873 -0.288887 5 1 0 0.962623 1.293132 1.285544 6 6 0 0.875528 -1.274338 0.287242 7 1 0 1.143312 -2.228354 -0.132828 8 1 0 0.684617 -1.305227 1.344173 9 6 0 -1.423908 0.096903 0.266376 10 1 0 -1.841514 0.104681 1.257669 11 6 0 -1.059518 -1.127108 -0.281968 12 1 0 -1.475481 -2.029555 0.130924 13 1 0 -0.863580 -1.174995 -1.337720 14 6 0 -0.882853 1.274677 -0.226426 15 1 0 -1.130155 2.199646 0.264444 16 1 0 -0.719807 1.366639 -1.281755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5927568 4.0173091 2.4613435 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 231.5849797011 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(b).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999106 0.001156 0.002574 0.042178 Ang= 4.85 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724622. 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) = -231.618673305 A.U. after 12 cycles NFock= 12 Conv=0.63D-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 -0.001332069 -0.003229043 -0.001810946 2 1 0.000493876 0.000009262 -0.000009232 3 6 -0.000656666 0.000770526 0.001855660 4 1 0.000997252 -0.000360652 -0.000316885 5 1 0.000189894 -0.000307541 -0.003228193 6 6 0.000342835 -0.000646127 0.001747112 7 1 -0.000999226 0.000119348 0.000256015 8 1 0.001083667 0.000540142 0.000249075 9 6 0.004197294 -0.001260425 -0.002060398 10 1 0.000040292 -0.000195876 -0.000183512 11 6 -0.000747040 0.002061853 0.000694706 12 1 0.000897486 0.000466719 -0.000189271 13 1 -0.001095610 -0.000815838 -0.001336886 14 6 -0.000873910 0.000740434 0.002794794 15 1 -0.000952318 0.000926054 0.000690751 16 1 -0.001585757 0.001181166 0.000847210 ------------------------------------------------------------------- Cartesian Forces: Max 0.004197294 RMS 0.001351580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003201535 RMS 0.000968368 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09730 0.00486 0.01046 0.01610 0.01803 Eigenvalues --- 0.01858 0.02002 0.02084 0.02220 0.02417 Eigenvalues --- 0.02946 0.03389 0.03998 0.04182 0.05142 Eigenvalues --- 0.06698 0.07452 0.07820 0.08963 0.09474 Eigenvalues --- 0.10053 0.10644 0.11118 0.13500 0.14415 Eigenvalues --- 0.15047 0.17472 0.18611 0.29862 0.33842 Eigenvalues --- 0.35813 0.37021 0.38825 0.39073 0.39957 Eigenvalues --- 0.40299 0.40338 0.40464 0.41445 0.44717 Eigenvalues --- 0.48710 0.54335 Eigenvectors required to have negative eigenvalues: A22 R11 D39 D34 D4 1 0.30000 0.24383 -0.20111 -0.19396 -0.18571 D38 R3 R13 A15 R2 1 -0.17963 -0.17650 -0.17555 -0.17328 0.17208 RFO step: Lambda0=1.170807007D-05 Lambda=-1.16476191D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03556193 RMS(Int)= 0.00090709 Iteration 2 RMS(Cart)= 0.00104779 RMS(Int)= 0.00029047 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00029047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03337 -0.00003 0.00000 -0.00020 -0.00020 2.03317 R2 2.62620 -0.00109 0.00000 -0.00078 -0.00076 2.62544 R3 2.63065 -0.00230 0.00000 -0.00580 -0.00582 2.62482 R4 2.03543 0.00006 0.00000 -0.00262 -0.00245 2.03298 R5 2.02932 -0.00065 0.00000 0.00039 0.00047 2.02978 R6 4.45987 0.00114 0.00000 0.05403 0.05404 4.51392 R7 4.66381 0.00034 0.00000 0.12303 0.12282 4.78663 R8 4.50856 -0.00049 0.00000 0.00735 0.00740 4.51596 R9 2.03382 -0.00023 0.00000 -0.00051 -0.00051 2.03330 R10 2.03047 -0.00025 0.00000 -0.00047 -0.00047 2.03000 R11 4.50170 -0.00018 0.00000 0.01971 0.01979 4.52149 R12 2.03277 0.00021 0.00000 0.00038 0.00038 2.03315 R13 2.62642 0.00060 0.00000 -0.00061 -0.00062 2.62580 R14 2.62035 0.00225 0.00000 0.00597 0.00600 2.62635 R15 2.03347 -0.00019 0.00000 -0.00006 -0.00006 2.03341 R16 2.03117 -0.00144 0.00000 -0.00092 -0.00099 2.03018 R17 2.03326 0.00006 0.00000 0.00039 0.00039 2.03365 R18 2.02541 0.00023 0.00000 0.00484 0.00485 2.03026 A1 2.05741 -0.00012 0.00000 0.00448 0.00453 2.06194 A2 2.05599 0.00013 0.00000 0.00603 0.00610 2.06209 A3 2.11062 0.00017 0.00000 -0.00659 -0.00682 2.10380 A4 2.06323 0.00116 0.00000 0.01157 0.01152 2.07475 A5 2.10617 -0.00235 0.00000 -0.02963 -0.02936 2.07681 A6 1.61185 0.00090 0.00000 -0.01964 -0.01993 1.59191 A7 1.97436 0.00072 0.00000 0.01019 0.00987 1.98423 A8 2.13346 0.00089 0.00000 0.00796 0.00679 2.14026 A9 0.99915 -0.00082 0.00000 -0.00347 -0.00412 0.99503 A10 2.07738 0.00011 0.00000 -0.00038 -0.00017 2.07722 A11 2.07793 -0.00068 0.00000 -0.00423 -0.00437 2.07357 A12 1.54481 0.00079 0.00000 0.02945 0.02919 1.57399 A13 1.98522 0.00032 0.00000 0.00121 0.00116 1.98638 A14 1.52315 -0.00124 0.00000 -0.02614 -0.02598 1.49716 A15 2.14417 0.00088 0.00000 0.00086 0.00077 2.14494 A16 2.06205 -0.00009 0.00000 -0.00023 -0.00020 2.06185 A17 2.06332 -0.00038 0.00000 -0.00189 -0.00179 2.06153 A18 2.10078 0.00062 0.00000 0.00430 0.00411 2.10488 A19 2.07814 0.00032 0.00000 -0.00119 -0.00112 2.07702 A20 2.06526 0.00067 0.00000 0.01075 0.01081 2.07607 A21 1.99324 -0.00080 0.00000 -0.00762 -0.00764 1.98560 A22 1.00621 -0.00301 0.00000 -0.01288 -0.01329 0.99292 A23 1.65406 -0.00320 0.00000 -0.06360 -0.06346 1.59060 A24 1.45254 0.00052 0.00000 0.03206 0.03228 1.48482 A25 2.10094 0.00152 0.00000 0.03815 0.03756 2.13850 A26 2.06959 0.00047 0.00000 0.00426 0.00453 2.07412 A27 2.07392 0.00140 0.00000 0.00468 0.00500 2.07893 A28 1.99370 -0.00116 0.00000 -0.00950 -0.01000 1.98370 A29 1.02051 -0.00150 0.00000 -0.02390 -0.02455 0.99596 A30 1.32811 -0.00132 0.00000 -0.04574 -0.04604 1.28206 D1 -0.27554 -0.00025 0.00000 -0.03542 -0.03541 -0.31095 D2 -2.83701 0.00037 0.00000 -0.02414 -0.02405 -2.86105 D3 1.17421 -0.00021 0.00000 -0.00203 -0.00220 1.17201 D4 -3.04647 -0.00081 0.00000 -0.04853 -0.04842 -3.09489 D5 0.67525 -0.00019 0.00000 -0.03725 -0.03706 0.63819 D6 -1.59672 -0.00077 0.00000 -0.01515 -0.01521 -1.61193 D7 0.35415 -0.00054 0.00000 -0.03211 -0.03215 0.32200 D8 2.91325 -0.00089 0.00000 -0.03801 -0.03797 2.87528 D9 -1.14768 0.00044 0.00000 -0.01863 -0.01867 -1.16635 D10 3.12537 -0.00003 0.00000 -0.01932 -0.01946 3.10591 D11 -0.59871 -0.00039 0.00000 -0.02522 -0.02529 -0.62400 D12 1.62354 0.00095 0.00000 -0.00583 -0.00598 1.61756 D13 -1.89056 -0.00010 0.00000 0.01037 0.01075 -1.87981 D14 1.80397 0.00029 0.00000 0.01985 0.02019 1.82416 D15 0.12528 -0.00018 0.00000 -0.04099 -0.04079 0.08449 D16 1.97378 -0.00146 0.00000 0.03862 0.03833 2.01211 D17 -0.27800 0.00035 0.00000 0.08955 0.08928 -0.18872 D18 1.95339 0.00033 0.00000 0.05971 0.05969 2.01309 D19 -2.26575 0.00111 0.00000 0.07072 0.06997 -2.19578 D20 -0.27314 0.00026 0.00000 0.08358 0.08460 -0.18853 D21 -2.08045 -0.00008 0.00000 0.04176 0.04181 -2.03864 D22 2.12312 -0.00020 0.00000 0.04271 0.04297 2.16609 D23 0.08660 0.00003 0.00000 0.05926 0.05932 0.14591 D24 0.33907 -0.00082 0.00000 -0.01954 -0.01955 0.31952 D25 2.89364 -0.00075 0.00000 -0.01851 -0.01829 2.87535 D26 3.11807 -0.00044 0.00000 -0.01328 -0.01340 3.10467 D27 -0.61054 -0.00037 0.00000 -0.01226 -0.01215 -0.62269 D28 1.19399 -0.00097 0.00000 -0.02118 -0.02121 1.17279 D29 -0.28733 0.00015 0.00000 -0.02355 -0.02343 -0.31076 D30 -2.84311 -0.00075 0.00000 -0.01940 -0.01930 -2.86241 D31 -1.58475 -0.00141 0.00000 -0.02777 -0.02767 -1.61242 D32 -3.06607 -0.00029 0.00000 -0.03014 -0.02990 -3.09597 D33 0.66133 -0.00119 0.00000 -0.02600 -0.02576 0.63557 D34 1.86120 0.00019 0.00000 0.01090 0.01054 1.87174 D35 -1.83991 0.00059 0.00000 0.01359 0.01345 -1.82646 D36 0.12140 -0.00014 0.00000 -0.03634 -0.03708 0.08433 D37 -0.23382 -0.00011 0.00000 -0.04755 -0.04781 -0.28162 D38 -1.89678 0.00191 0.00000 0.01836 0.01830 -1.87848 D39 -2.25200 0.00194 0.00000 0.00715 0.00757 -2.24443 D40 1.80627 0.00057 0.00000 0.01814 0.01785 1.82412 D41 1.45105 0.00060 0.00000 0.00693 0.00712 1.45817 Item Value Threshold Converged? Maximum Force 0.003202 0.000450 NO RMS Force 0.000968 0.000300 NO Maximum Displacement 0.123772 0.001800 NO RMS Displacement 0.035938 0.001200 NO Predicted change in Energy=-6.258916D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378469 0.434665 0.044076 2 1 0 0.300823 1.507085 0.082264 3 6 0 0.270595 -0.272934 1.234827 4 1 0 0.404765 0.251290 2.164634 5 1 0 0.598895 -1.295216 1.264523 6 6 0 0.157188 -0.195394 -1.173862 7 1 0 0.214634 0.383538 -2.078994 8 1 0 0.467492 -1.217014 -1.292061 9 6 0 -1.929620 -1.282628 0.089601 10 1 0 -1.852114 -2.354537 0.039043 11 6 0 -1.825290 -0.561607 -1.093612 12 1 0 -1.969819 -1.071757 -2.029938 13 1 0 -2.141548 0.465030 -1.106585 14 6 0 -1.706202 -0.666878 1.315363 15 1 0 -1.752739 -1.261528 2.211100 16 1 0 -2.024959 0.349487 1.455584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075905 0.000000 3 C 1.389324 2.120797 0.000000 4 H 2.128635 2.433945 1.075804 0.000000 5 H 2.128513 3.056055 1.074115 1.799880 0.000000 6 C 1.388997 2.120594 2.412604 3.377333 2.711169 7 H 2.129996 2.437380 3.378683 4.249944 3.760981 8 H 2.126318 3.055693 2.704666 3.756141 2.561153 9 C 2.877228 3.571754 2.678053 3.479658 2.788187 10 H 3.571438 4.421439 3.204507 4.049935 2.937926 11 C 2.672722 3.191007 3.146060 4.031143 3.460586 12 H 3.476391 4.033315 4.039339 4.998353 4.183503 13 H 2.770456 2.909367 3.441690 4.150936 4.028728 14 C 2.678697 3.205432 2.017277 2.453666 2.389742 15 H 3.480677 4.051454 2.454447 2.635451 2.535217 16 H 2.788562 2.938589 2.388663 2.532973 3.102606 6 7 8 9 10 6 C 0.000000 7 H 1.075977 0.000000 8 H 1.074229 1.801380 0.000000 9 C 2.670802 3.475160 2.767569 0.000000 10 H 3.189095 4.031697 2.906263 1.075896 0.000000 11 C 2.017615 2.454703 2.392862 1.389514 2.120901 12 H 2.454594 2.625286 2.550696 2.130382 2.437224 13 H 2.392670 2.550258 3.109785 2.128399 3.057154 14 C 3.144958 4.039139 3.438932 1.389804 2.120961 15 H 4.030190 4.998170 4.147716 2.128965 2.433593 16 H 3.460151 4.184517 4.026884 2.130446 3.057484 11 12 13 14 15 11 C 0.000000 12 H 1.076033 0.000000 13 H 1.074324 1.801051 0.000000 14 C 2.414213 3.380008 2.708611 0.000000 15 H 3.378798 4.250828 3.760214 1.076160 0.000000 16 H 2.714472 3.764550 2.567421 1.074368 1.800078 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 1.412072 -0.009709 -0.276430 2 1 0 1.803973 -0.017960 -1.278387 3 6 0 0.983167 1.202610 0.249444 4 1 0 1.309857 2.115623 -0.216426 5 1 0 0.837452 1.287547 1.310235 6 6 0 0.967511 -1.209904 0.263210 7 1 0 1.289114 -2.134147 -0.184085 8 1 0 0.809117 -1.273413 1.323797 9 6 0 -1.411488 0.003919 0.276527 10 1 0 -1.803022 -0.000205 1.278643 11 6 0 -0.980154 -1.201568 -0.263382 12 1 0 -1.309969 -2.122104 0.185709 13 1 0 -0.822069 -1.269460 -1.323839 14 6 0 -0.971348 1.212590 -0.249730 15 1 0 -1.289687 2.128561 0.216937 16 1 0 -0.823330 1.297926 -1.310425 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5879968 4.0411005 2.4730000 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 231.8044649324 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(b).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999363 -0.000976 -0.001988 -0.035626 Ang= -4.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619300753 A.U. after 12 cycles NFock= 12 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 -0.000225963 0.000440584 0.000144118 2 1 0.000007179 -0.000003039 -0.000027179 3 6 0.000272126 -0.000169037 0.000295773 4 1 0.000133099 0.000083474 0.000200693 5 1 -0.000118241 -0.000209853 -0.000316350 6 6 0.000423182 0.000113776 -0.000212389 7 1 -0.000038735 0.000038652 -0.000018274 8 1 -0.000112080 -0.000059709 -0.000128844 9 6 -0.000157553 0.000251786 0.000124718 10 1 -0.000015540 0.000025060 -0.000037880 11 6 -0.000055338 -0.000329536 0.000230418 12 1 0.000022055 -0.000079615 0.000041153 13 1 0.000043413 -0.000055709 0.000125522 14 6 -0.000106768 -0.000068133 0.000118910 15 1 -0.000047374 0.000029009 -0.000013115 16 1 -0.000023463 -0.000007711 -0.000527275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527275 RMS 0.000180581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000373404 RMS 0.000129303 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09710 0.00489 0.01190 0.01653 0.01816 Eigenvalues --- 0.01928 0.02038 0.02090 0.02225 0.02452 Eigenvalues --- 0.02956 0.03410 0.04013 0.04218 0.05152 Eigenvalues --- 0.06747 0.07443 0.08022 0.08955 0.09463 Eigenvalues --- 0.10078 0.10724 0.11156 0.13566 0.14453 Eigenvalues --- 0.15131 0.17499 0.18739 0.29695 0.33898 Eigenvalues --- 0.35820 0.37091 0.38831 0.39073 0.39957 Eigenvalues --- 0.40301 0.40338 0.40467 0.41435 0.44875 Eigenvalues --- 0.48702 0.54332 Eigenvectors required to have negative eigenvalues: A22 R11 D39 D34 D4 1 0.28761 0.25089 -0.20507 -0.19866 -0.18576 D38 R3 R13 R2 R14 1 -0.18425 -0.17638 -0.17369 0.17098 0.16839 RFO step: Lambda0=5.703327038D-07 Lambda=-6.57076837D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01408702 RMS(Int)= 0.00013555 Iteration 2 RMS(Cart)= 0.00016425 RMS(Int)= 0.00005745 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03317 0.00000 0.00000 -0.00018 -0.00018 2.03299 R2 2.62544 0.00024 0.00000 0.00059 0.00061 2.62605 R3 2.62482 0.00020 0.00000 0.00109 0.00109 2.62591 R4 2.03298 0.00013 0.00000 0.00071 0.00078 2.03375 R5 2.02978 0.00013 0.00000 0.00060 0.00062 2.03040 R6 4.51392 -0.00001 0.00000 0.01526 0.01518 4.52910 R7 4.78663 0.00013 0.00000 0.04080 0.04082 4.82744 R8 4.51596 0.00017 0.00000 0.00752 0.00751 4.52346 R9 2.03330 0.00003 0.00000 0.00011 0.00011 2.03341 R10 2.03000 0.00004 0.00000 0.00011 0.00011 2.03011 R11 4.52149 0.00000 0.00000 -0.00198 -0.00193 4.51956 R12 2.03315 -0.00002 0.00000 -0.00011 -0.00011 2.03304 R13 2.62580 -0.00034 0.00000 -0.00143 -0.00145 2.62435 R14 2.62635 -0.00028 0.00000 -0.00174 -0.00174 2.62461 R15 2.03341 0.00000 0.00000 -0.00024 -0.00024 2.03317 R16 2.03018 0.00012 0.00000 -0.00059 -0.00064 2.02954 R17 2.03365 -0.00002 0.00000 -0.00045 -0.00045 2.03320 R18 2.03026 -0.00009 0.00000 -0.00004 -0.00002 2.03024 A1 2.06194 -0.00002 0.00000 0.00054 0.00056 2.06250 A2 2.06209 0.00005 0.00000 0.00132 0.00131 2.06340 A3 2.10380 -0.00002 0.00000 -0.00051 -0.00054 2.10326 A4 2.07475 -0.00014 0.00000 0.00249 0.00253 2.07728 A5 2.07681 0.00026 0.00000 -0.00076 -0.00074 2.07608 A6 1.59191 -0.00021 0.00000 -0.01693 -0.01700 1.57492 A7 1.98423 -0.00003 0.00000 0.00196 0.00191 1.98614 A8 2.14026 -0.00007 0.00000 -0.00099 -0.00115 2.13911 A9 0.99503 0.00006 0.00000 0.00258 0.00244 0.99747 A10 2.07722 0.00003 0.00000 0.00020 0.00023 2.07745 A11 2.07357 0.00010 0.00000 0.00226 0.00227 2.07583 A12 1.57399 -0.00009 0.00000 0.00720 0.00713 1.58112 A13 1.98638 -0.00005 0.00000 -0.00016 -0.00018 1.98619 A14 1.49716 0.00015 0.00000 -0.00473 -0.00472 1.49244 A15 2.14494 -0.00019 0.00000 -0.00720 -0.00718 2.13777 A16 2.06185 -0.00003 0.00000 0.00160 0.00161 2.06346 A17 2.06153 0.00005 0.00000 0.00210 0.00213 2.06365 A18 2.10488 -0.00002 0.00000 -0.00333 -0.00339 2.10149 A19 2.07702 0.00000 0.00000 0.00038 0.00041 2.07742 A20 2.07607 -0.00027 0.00000 -0.00436 -0.00437 2.07170 A21 1.98560 0.00021 0.00000 0.00251 0.00251 1.98811 A22 0.99292 0.00037 0.00000 0.00525 0.00521 0.99813 A23 1.59060 0.00008 0.00000 -0.01501 -0.01504 1.57557 A24 1.48482 0.00007 0.00000 0.01045 0.01047 1.49530 A25 2.13850 -0.00008 0.00000 0.00499 0.00480 2.14330 A26 2.07412 -0.00006 0.00000 0.00359 0.00361 2.07773 A27 2.07893 -0.00004 0.00000 -0.00626 -0.00621 2.07271 A28 1.98370 0.00005 0.00000 0.00420 0.00415 1.98785 A29 0.99596 0.00012 0.00000 -0.00089 -0.00100 0.99496 A30 1.28206 0.00007 0.00000 -0.01170 -0.01184 1.27022 D1 -0.31095 -0.00003 0.00000 -0.00652 -0.00648 -0.31743 D2 -2.86105 -0.00020 0.00000 -0.01387 -0.01387 -2.87492 D3 1.17201 -0.00008 0.00000 0.00006 0.00008 1.17209 D4 -3.09489 -0.00003 0.00000 -0.01098 -0.01091 -3.10580 D5 0.63819 -0.00020 0.00000 -0.01834 -0.01830 0.61989 D6 -1.61193 -0.00008 0.00000 -0.00440 -0.00436 -1.61628 D7 0.32200 -0.00011 0.00000 -0.01028 -0.01028 0.31172 D8 2.87528 0.00003 0.00000 -0.00613 -0.00610 2.86918 D9 -1.16635 -0.00022 0.00000 -0.00887 -0.00884 -1.17519 D10 3.10591 -0.00012 0.00000 -0.00597 -0.00600 3.09991 D11 -0.62400 0.00002 0.00000 -0.00182 -0.00181 -0.62581 D12 1.61756 -0.00023 0.00000 -0.00456 -0.00455 1.61301 D13 -1.87981 0.00004 0.00000 0.00833 0.00842 -1.87139 D14 1.82416 -0.00007 0.00000 0.00111 0.00114 1.82530 D15 0.08449 -0.00008 0.00000 -0.01811 -0.01806 0.06643 D16 2.01211 0.00031 0.00000 0.02494 0.02501 2.03711 D17 -0.18872 0.00018 0.00000 0.04008 0.04002 -0.14870 D18 2.01309 0.00016 0.00000 0.02177 0.02183 2.03492 D19 -2.19578 0.00009 0.00000 0.02642 0.02642 -2.16936 D20 -0.18853 0.00018 0.00000 0.03941 0.03949 -0.14904 D21 -2.03864 0.00014 0.00000 0.01193 0.01200 -2.02663 D22 2.16609 0.00011 0.00000 0.01215 0.01221 2.17830 D23 0.14591 0.00011 0.00000 0.01723 0.01721 0.16313 D24 0.31952 0.00001 0.00000 -0.00315 -0.00315 0.31638 D25 2.87535 -0.00002 0.00000 -0.00502 -0.00497 2.87038 D26 3.10467 0.00003 0.00000 -0.00156 -0.00160 3.10307 D27 -0.62269 0.00000 0.00000 -0.00344 -0.00343 -0.62612 D28 1.17279 0.00006 0.00000 -0.00302 -0.00303 1.16976 D29 -0.31076 -0.00005 0.00000 -0.00658 -0.00654 -0.31731 D30 -2.86241 0.00000 0.00000 -0.01075 -0.01074 -2.87314 D31 -1.61242 0.00007 0.00000 -0.00450 -0.00447 -1.61689 D32 -3.09597 -0.00005 0.00000 -0.00807 -0.00799 -3.10396 D33 0.63557 0.00001 0.00000 -0.01224 -0.01218 0.62339 D34 1.87174 0.00009 0.00000 0.00412 0.00402 1.87576 D35 -1.82646 0.00001 0.00000 0.00180 0.00175 -1.82471 D36 0.08433 -0.00008 0.00000 -0.01753 -0.01760 0.06673 D37 -0.28162 -0.00014 0.00000 -0.02411 -0.02403 -0.30566 D38 -1.87848 -0.00009 0.00000 0.00594 0.00595 -1.87253 D39 -2.24443 -0.00015 0.00000 -0.00064 -0.00048 -2.24491 D40 1.82412 0.00000 0.00000 0.00194 0.00191 1.82603 D41 1.45817 -0.00006 0.00000 -0.00465 -0.00452 1.45365 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.042796 0.001800 NO RMS Displacement 0.014150 0.001200 NO Predicted change in Energy=-3.299173D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379542 0.436927 0.048433 2 1 0 0.302596 1.508919 0.096179 3 6 0 0.275219 -0.281762 1.233220 4 1 0 0.418268 0.230437 2.168864 5 1 0 0.591449 -1.308505 1.248261 6 6 0 0.158904 -0.183916 -1.174998 7 1 0 0.207803 0.403726 -2.075074 8 1 0 0.473223 -1.202942 -1.304938 9 6 0 -1.930399 -1.286169 0.094841 10 1 0 -1.852384 -2.358372 0.053367 11 6 0 -1.823810 -0.573424 -1.092279 12 1 0 -1.962902 -1.090090 -2.025704 13 1 0 -2.146015 0.450946 -1.109530 14 6 0 -1.711245 -0.658011 1.314015 15 1 0 -1.765158 -1.238882 2.218057 16 1 0 -2.024519 0.362719 1.433247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075811 0.000000 3 C 1.389646 2.121356 0.000000 4 H 2.130814 2.438016 1.076216 0.000000 5 H 2.128620 3.057549 1.074443 1.801622 0.000000 6 C 1.389571 2.121846 2.413009 3.379404 2.706285 7 H 2.130699 2.438192 3.379237 4.252686 3.758121 8 H 2.128275 3.057193 2.707401 3.758310 2.558113 9 C 2.882194 3.577540 2.677591 3.481078 2.773192 10 H 3.577040 4.427382 3.198602 4.041425 2.915872 11 C 2.678954 3.204714 3.146257 4.038336 3.442666 12 H 3.481504 4.048422 4.035240 5.000816 4.158276 13 H 2.778402 2.927241 3.447857 4.167978 4.018527 14 C 2.678055 3.199104 2.023396 2.460677 2.393715 15 H 3.480710 4.040839 2.459496 2.632236 2.549304 16 H 2.775379 2.918388 2.396698 2.554572 3.109742 6 7 8 9 10 6 C 0.000000 7 H 1.076035 0.000000 8 H 1.074288 1.801371 0.000000 9 C 2.681910 3.483703 2.782751 0.000000 10 H 3.206621 4.050162 2.930607 1.075837 0.000000 11 C 2.022304 2.459301 2.391208 1.388748 2.121169 12 H 2.459047 2.635505 2.543019 2.129839 2.437886 13 H 2.391650 2.544595 3.103858 2.124752 3.054638 14 C 3.149192 4.036825 3.453659 1.388883 2.121410 15 H 4.040766 5.002170 4.174102 2.130161 2.438595 16 H 3.445153 4.158516 4.023389 2.125799 3.055819 11 12 13 14 15 11 C 0.000000 12 H 1.075905 0.000000 13 H 1.073987 1.802136 0.000000 14 C 2.410410 3.376943 2.700441 0.000000 15 H 3.377069 4.250970 3.751454 1.075923 0.000000 16 H 2.700913 3.752171 2.547207 1.074358 1.802309 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 1.413760 0.018494 -0.277703 2 1 0 1.806375 0.027089 -1.279275 3 6 0 0.962220 1.217566 0.260307 4 1 0 1.275841 2.143056 -0.190637 5 1 0 0.802233 1.284292 1.320675 6 6 0 0.994575 -1.195217 0.253428 7 1 0 1.328290 -2.109279 -0.205893 8 1 0 0.841913 -1.273504 1.313928 9 6 0 -1.414136 -0.016173 0.278038 10 1 0 -1.806127 -0.018439 1.279917 11 6 0 -0.963035 -1.217248 -0.253515 12 1 0 -1.275113 -2.140146 0.203036 13 1 0 -0.809370 -1.286456 -1.314196 14 6 0 -0.992956 1.192968 -0.260092 15 1 0 -1.328414 2.110472 0.190755 16 1 0 -0.838193 1.260578 -1.321092 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5927327 4.0255601 2.4692741 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 231.6932858329 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\dsb113\Year 3 Labs\Transition States\Chair and Boat\(b).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.000162 -0.000001 -0.008674 Ang= -0.99 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619313103 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 -0.000104387 -0.000680521 0.000138311 2 1 -0.000005141 0.000003198 -0.000030765 3 6 -0.000155244 0.000237855 -0.000114528 4 1 -0.000146472 -0.000036377 -0.000155403 5 1 0.000046295 0.000223386 -0.000123274 6 6 -0.000301300 -0.000243598 0.000271567 7 1 -0.000004318 0.000016485 0.000070496 8 1 0.000123048 0.000080184 0.000133680 9 6 0.000588442 -0.000340476 0.000041502 10 1 -0.000006260 -0.000021001 0.000050600 11 6 -0.000212325 0.000415387 -0.000353295 12 1 0.000020430 0.000089005 -0.000084967 13 1 -0.000075744 0.000196100 -0.000323831 14 6 -0.000017552 0.000071162 0.000195641 15 1 0.000027061 0.000050977 0.000061981 16 1 0.000223467 -0.000061767 0.000222285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680521 RMS 0.000209098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000589362 RMS 0.000178305 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09886 0.00517 0.01219 0.01629 0.01728 Eigenvalues --- 0.01918 0.02036 0.02080 0.02231 0.02332 Eigenvalues --- 0.03044 0.03442 0.03979 0.04362 0.05240 Eigenvalues --- 0.06660 0.07443 0.08486 0.08959 0.09622 Eigenvalues --- 0.10163 0.10852 0.11229 0.13779 0.14490 Eigenvalues --- 0.15433 0.17572 0.19287 0.29679 0.33986 Eigenvalues --- 0.35847 0.37188 0.38859 0.39074 0.39957 Eigenvalues --- 0.40303 0.40338 0.40469 0.41489 0.45349 Eigenvalues --- 0.48702 0.54318 Eigenvectors required to have negative eigenvalues: A22 R11 D39 D34 D38 1 0.28222 0.26224 -0.20913 -0.20069 -0.18806 R8 D4 R3 R6 R13 1 -0.18376 -0.18258 -0.17608 -0.17581 -0.17290 RFO step: Lambda0=8.449259066D-07 Lambda=-2.13788984D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00424389 RMS(Int)= 0.00000923 Iteration 2 RMS(Cart)= 0.00001168 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03299 0.00000 0.00000 0.00007 0.00007 2.03306 R2 2.62605 -0.00054 0.00000 -0.00104 -0.00104 2.62501 R3 2.62591 -0.00024 0.00000 -0.00056 -0.00056 2.62535 R4 2.03375 -0.00006 0.00000 -0.00024 -0.00023 2.03352 R5 2.03040 -0.00019 0.00000 -0.00046 -0.00046 2.02994 R6 4.52910 -0.00009 0.00000 -0.00799 -0.00799 4.52111 R7 4.82744 -0.00017 0.00000 -0.01371 -0.01371 4.81373 R8 4.52346 -0.00023 0.00000 -0.00350 -0.00351 4.51996 R9 2.03341 -0.00005 0.00000 -0.00010 -0.00010 2.03331 R10 2.03011 -0.00006 0.00000 -0.00013 -0.00013 2.02998 R11 4.51956 0.00003 0.00000 0.00332 0.00332 4.52289 R12 2.03304 0.00002 0.00000 0.00003 0.00003 2.03306 R13 2.62435 0.00059 0.00000 0.00134 0.00134 2.62569 R14 2.62461 0.00031 0.00000 0.00078 0.00078 2.62539 R15 2.03317 0.00003 0.00000 0.00021 0.00021 2.03338 R16 2.02954 -0.00008 0.00000 0.00081 0.00081 2.03035 R17 2.03320 0.00002 0.00000 0.00009 0.00009 2.03329 R18 2.03024 -0.00005 0.00000 -0.00042 -0.00042 2.02983 A1 2.06250 0.00007 0.00000 0.00076 0.00076 2.06326 A2 2.06340 -0.00013 0.00000 -0.00077 -0.00077 2.06263 A3 2.10326 0.00008 0.00000 -0.00011 -0.00012 2.10314 A4 2.07728 0.00017 0.00000 0.00046 0.00046 2.07774 A5 2.07608 -0.00039 0.00000 -0.00249 -0.00249 2.07359 A6 1.57492 0.00017 0.00000 0.00346 0.00345 1.57837 A7 1.98614 0.00011 0.00000 0.00080 0.00080 1.98694 A8 2.13911 0.00013 0.00000 0.00211 0.00211 2.14122 A9 0.99747 -0.00012 0.00000 -0.00185 -0.00186 0.99561 A10 2.07745 -0.00005 0.00000 -0.00064 -0.00064 2.07680 A11 2.07583 -0.00014 0.00000 -0.00091 -0.00091 2.07492 A12 1.58112 0.00019 0.00000 -0.00100 -0.00101 1.58011 A13 1.98619 0.00010 0.00000 0.00045 0.00045 1.98664 A14 1.49244 -0.00029 0.00000 -0.00018 -0.00019 1.49226 A15 2.13777 0.00025 0.00000 0.00306 0.00306 2.14083 A16 2.06346 0.00003 0.00000 -0.00064 -0.00065 2.06282 A17 2.06365 -0.00011 0.00000 -0.00070 -0.00070 2.06295 A18 2.10149 0.00010 0.00000 0.00168 0.00168 2.10317 A19 2.07742 0.00005 0.00000 -0.00058 -0.00058 2.07684 A20 2.07170 0.00034 0.00000 0.00389 0.00389 2.07559 A21 1.98811 -0.00027 0.00000 -0.00239 -0.00238 1.98573 A22 0.99813 -0.00053 0.00000 -0.00309 -0.00309 0.99504 A23 1.57557 -0.00020 0.00000 0.00330 0.00330 1.57887 A24 1.49530 -0.00004 0.00000 -0.00151 -0.00150 1.49379 A25 2.14330 0.00015 0.00000 -0.00117 -0.00117 2.14213 A26 2.07773 0.00011 0.00000 -0.00024 -0.00024 2.07749 A27 2.07271 0.00002 0.00000 0.00055 0.00055 2.07326 A28 1.98785 -0.00006 0.00000 -0.00085 -0.00085 1.98700 A29 0.99496 -0.00017 0.00000 0.00014 0.00013 0.99509 A30 1.27022 -0.00011 0.00000 0.00278 0.00277 1.27299 D1 -0.31743 0.00005 0.00000 0.00158 0.00158 -0.31585 D2 -2.87492 0.00021 0.00000 0.00358 0.00358 -2.87134 D3 1.17209 0.00010 0.00000 -0.00036 -0.00035 1.17174 D4 -3.10580 -0.00001 0.00000 0.00213 0.00213 -3.10367 D5 0.61989 0.00015 0.00000 0.00413 0.00413 0.62402 D6 -1.61628 0.00003 0.00000 0.00019 0.00020 -1.61608 D7 0.31172 0.00009 0.00000 0.00325 0.00325 0.31497 D8 2.86918 -0.00006 0.00000 0.00137 0.00137 2.87055 D9 -1.17519 0.00032 0.00000 0.00400 0.00400 -1.17118 D10 3.09991 0.00019 0.00000 0.00301 0.00301 3.10292 D11 -0.62581 0.00005 0.00000 0.00112 0.00112 -0.62469 D12 1.61301 0.00042 0.00000 0.00375 0.00375 1.61676 D13 -1.87139 0.00000 0.00000 -0.00137 -0.00136 -1.87275 D14 1.82530 0.00012 0.00000 0.00057 0.00057 1.82587 D15 0.06643 0.00001 0.00000 0.00318 0.00319 0.06963 D16 2.03711 -0.00033 0.00000 -0.00639 -0.00638 2.03074 D17 -0.14870 -0.00003 0.00000 -0.00689 -0.00690 -0.15559 D18 2.03492 -0.00010 0.00000 -0.00386 -0.00386 2.03106 D19 -2.16936 0.00003 0.00000 -0.00432 -0.00432 -2.17368 D20 -0.14904 -0.00003 0.00000 -0.00664 -0.00663 -0.15567 D21 -2.02663 -0.00010 0.00000 -0.00202 -0.00202 -2.02865 D22 2.17830 -0.00004 0.00000 -0.00147 -0.00146 2.17683 D23 0.16313 -0.00002 0.00000 -0.00255 -0.00255 0.16058 D24 0.31638 -0.00011 0.00000 -0.00122 -0.00122 0.31516 D25 2.87038 0.00000 0.00000 -0.00032 -0.00032 2.87006 D26 3.10307 -0.00007 0.00000 -0.00033 -0.00033 3.10274 D27 -0.62612 0.00005 0.00000 0.00057 0.00057 -0.62555 D28 1.16976 -0.00010 0.00000 0.00088 0.00088 1.17064 D29 -0.31731 0.00006 0.00000 0.00075 0.00076 -0.31655 D30 -2.87314 -0.00004 0.00000 0.00202 0.00202 -2.87112 D31 -1.61689 -0.00018 0.00000 -0.00002 -0.00002 -1.61691 D32 -3.10396 -0.00002 0.00000 -0.00015 -0.00014 -3.10410 D33 0.62339 -0.00012 0.00000 0.00112 0.00112 0.62451 D34 1.87576 -0.00026 0.00000 -0.00252 -0.00252 1.87324 D35 -1.82471 -0.00006 0.00000 -0.00122 -0.00121 -1.82592 D36 0.06673 0.00001 0.00000 0.00297 0.00297 0.06969 D37 -0.30566 0.00004 0.00000 0.00395 0.00396 -0.30170 D38 -1.87253 0.00016 0.00000 -0.00135 -0.00135 -1.87388 D39 -2.24491 0.00019 0.00000 -0.00037 -0.00036 -2.24527 D40 1.82603 0.00000 0.00000 -0.00032 -0.00032 1.82572 D41 1.45365 0.00003 0.00000 0.00066 0.00067 1.45432 Item Value Threshold Converged? Maximum Force 0.000589 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.012344 0.001800 NO RMS Displacement 0.004242 0.001200 NO Predicted change in Energy=-1.027507D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377963 0.435902 0.048172 2 1 0 0.300432 1.508045 0.092329 3 6 0 0.273575 -0.279535 1.234276 4 1 0 0.414323 0.234961 2.168868 5 1 0 0.594128 -1.304664 1.250364 6 6 0 0.157652 -0.188057 -1.173395 7 1 0 0.209502 0.397194 -2.074800 8 1 0 0.471517 -1.207650 -1.299337 9 6 0 -1.928861 -1.284499 0.093255 10 1 0 -1.850747 -2.356593 0.048881 11 6 0 -1.825000 -0.569128 -1.093357 12 1 0 -1.965159 -1.084856 -2.027268 13 1 0 -2.146704 0.455822 -1.112047 14 6 0 -1.708377 -0.660207 1.314642 15 1 0 -1.760736 -1.244448 2.216657 16 1 0 -2.022939 0.359316 1.438720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 C 1.389097 2.121369 0.000000 4 H 2.130505 2.438386 1.076093 0.000000 5 H 2.126396 3.055918 1.074199 1.801783 0.000000 6 C 1.389276 2.121133 2.412196 3.378690 2.704058 7 H 2.129997 2.436946 3.378173 4.251704 3.755126 8 H 2.127392 3.056306 2.705509 3.756707 2.554491 9 C 2.878064 3.573241 2.676305 3.479575 2.775749 10 H 3.572839 4.423221 3.198762 4.042405 2.920194 11 C 2.676979 3.199681 3.147341 4.037727 3.447640 12 H 3.479997 4.043357 4.037096 5.001141 4.164270 13 H 2.778570 2.923384 3.450179 4.167978 4.023985 14 C 2.675484 3.198543 2.019778 2.457007 2.391859 15 H 3.478496 4.041955 2.456532 2.630934 2.546121 16 H 2.775576 2.920685 2.392468 2.547317 3.106984 6 7 8 9 10 6 C 0.000000 7 H 1.075982 0.000000 8 H 1.074217 1.801532 0.000000 9 C 2.675841 3.478670 2.776155 0.000000 10 H 3.198464 4.042027 2.920732 1.075851 0.000000 11 C 2.020527 2.456868 2.392515 1.389458 2.121415 12 H 2.457575 2.632087 2.546047 2.130210 2.437375 13 H 2.393408 2.545984 3.107619 2.128127 3.056963 14 C 3.145683 4.035427 3.447394 1.389295 2.121356 15 H 4.035917 4.999342 4.164916 2.130424 2.438078 16 H 3.446410 4.162937 4.021772 2.126325 3.055727 11 12 13 14 15 11 C 0.000000 12 H 1.076016 0.000000 13 H 1.074413 1.801188 0.000000 14 C 2.412542 3.378554 2.706745 0.000000 15 H 3.378814 4.251842 3.757680 1.075969 0.000000 16 H 2.704183 3.755269 2.555591 1.074137 1.801665 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 1.411936 -0.011336 -0.277936 2 1 0 1.803797 -0.015000 -1.279876 3 6 0 0.986975 1.198298 0.256651 4 1 0 1.318493 2.115613 -0.197889 5 1 0 0.833466 1.270001 1.317404 6 6 0 0.966776 -1.213813 0.256826 7 1 0 1.282871 -2.135942 -0.198695 8 1 0 0.812271 -1.284401 1.317527 9 6 0 -1.411818 0.011732 0.278057 10 1 0 -1.803128 0.015201 1.280215 11 6 0 -0.987351 -1.198428 -0.256670 12 1 0 -1.318883 -2.114988 0.199198 13 1 0 -0.834909 -1.272768 -1.317612 14 6 0 -0.966355 1.214023 -0.256921 15 1 0 -1.282485 2.136698 0.197438 16 1 0 -0.812474 1.282725 -1.317756 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904523 4.0352606 2.4723524 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 231.7740915796 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\dsb113\Year 3 Labs\Transition States\Chair and Boat\(b).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.000191 -0.000115 0.010373 Ang= 1.19 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) = -231.619321393 A.U. after 10 cycles NFock= 10 Conv=0.89D-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 0.000144292 0.000194722 -0.000230846 2 1 -0.000016790 -0.000002425 0.000029283 3 6 -0.000064812 -0.000085414 0.000056686 4 1 -0.000018314 -0.000027328 -0.000092641 5 1 0.000011276 -0.000042283 0.000122528 6 6 -0.000005742 0.000152598 -0.000008889 7 1 0.000025669 -0.000014647 -0.000020833 8 1 -0.000015899 -0.000014901 0.000000024 9 6 -0.000161136 0.000020724 -0.000136865 10 1 0.000013579 0.000004538 -0.000020228 11 6 -0.000037380 -0.000126126 0.000146021 12 1 0.000046400 -0.000030635 0.000010919 13 1 0.000114489 -0.000095500 0.000121264 14 6 -0.000069368 -0.000018418 -0.000117217 15 1 -0.000004722 -0.000009941 -0.000006184 16 1 0.000038458 0.000095036 0.000146978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230846 RMS 0.000086039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221738 RMS 0.000062219 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09751 0.00025 0.01225 0.01598 0.01743 Eigenvalues --- 0.01938 0.02025 0.02072 0.02239 0.02520 Eigenvalues --- 0.03025 0.03428 0.03912 0.04401 0.05286 Eigenvalues --- 0.07368 0.07463 0.08713 0.09052 0.09854 Eigenvalues --- 0.10447 0.11160 0.11298 0.13831 0.14580 Eigenvalues --- 0.15607 0.17627 0.19613 0.29682 0.34248 Eigenvalues --- 0.35853 0.37274 0.38869 0.39074 0.39958 Eigenvalues --- 0.40305 0.40339 0.40480 0.41557 0.45637 Eigenvalues --- 0.48705 0.54339 Eigenvectors required to have negative eigenvalues: A22 R11 D39 D34 R6 1 0.27998 0.27667 -0.20766 -0.20343 -0.19424 R8 D38 R3 D4 R13 1 -0.19224 -0.18764 -0.17718 -0.17560 -0.17489 RFO step: Lambda0=2.186794163D-07 Lambda=-3.49767765D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03529540 RMS(Int)= 0.00112821 Iteration 2 RMS(Cart)= 0.00113171 RMS(Int)= 0.00051879 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00051879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00013 0.00013 2.03319 R2 2.62501 0.00022 0.00000 0.00398 0.00420 2.62921 R3 2.62535 -0.00005 0.00000 0.00184 0.00187 2.62722 R4 2.03352 -0.00008 0.00000 -0.00201 -0.00147 2.03205 R5 2.02994 0.00005 0.00000 0.00079 0.00097 2.03091 R6 4.52111 0.00004 0.00000 -0.04326 -0.04354 4.47757 R7 4.81373 -0.00003 0.00000 -0.13575 -0.13589 4.67785 R8 4.51996 0.00007 0.00000 -0.00794 -0.00799 4.51196 R9 2.03331 0.00001 0.00000 0.00046 0.00046 2.03377 R10 2.02998 0.00001 0.00000 0.00076 0.00076 2.03074 R11 4.52289 -0.00006 0.00000 -0.02411 -0.02385 4.49904 R12 2.03306 0.00000 0.00000 0.00002 0.00002 2.03309 R13 2.62569 -0.00021 0.00000 -0.00201 -0.00223 2.62346 R14 2.62539 0.00002 0.00000 -0.00095 -0.00099 2.62440 R15 2.03338 0.00000 0.00000 -0.00018 -0.00018 2.03319 R16 2.03035 0.00001 0.00000 -0.00257 -0.00287 2.02747 R17 2.03329 0.00000 0.00000 0.00123 0.00123 2.03451 R18 2.02983 0.00009 0.00000 0.00088 0.00093 2.03075 A1 2.06326 -0.00003 0.00000 -0.00768 -0.00772 2.05555 A2 2.06263 0.00008 0.00000 0.00010 -0.00011 2.06252 A3 2.10314 -0.00006 0.00000 0.00020 0.00014 2.10329 A4 2.07774 -0.00006 0.00000 -0.01499 -0.01475 2.06299 A5 2.07359 0.00011 0.00000 0.02362 0.02404 2.09763 A6 1.57837 0.00000 0.00000 0.04670 0.04624 1.62461 A7 1.98694 -0.00003 0.00000 -0.00974 -0.01030 1.97664 A8 2.14122 -0.00003 0.00000 -0.00598 -0.00819 2.13303 A9 0.99561 0.00004 0.00000 0.00352 0.00241 0.99802 A10 2.07680 0.00002 0.00000 0.00099 0.00121 2.07802 A11 2.07492 0.00000 0.00000 -0.00690 -0.00690 2.06802 A12 1.58011 -0.00002 0.00000 -0.02264 -0.02301 1.55710 A13 1.98664 -0.00002 0.00000 -0.00246 -0.00271 1.98393 A14 1.49226 0.00011 0.00000 0.02580 0.02580 1.51806 A15 2.14083 -0.00008 0.00000 0.01504 0.01508 2.15590 A16 2.06282 0.00000 0.00000 -0.00314 -0.00306 2.05975 A17 2.06295 0.00005 0.00000 -0.00294 -0.00274 2.06021 A18 2.10317 -0.00006 0.00000 0.00254 0.00210 2.10527 A19 2.07684 -0.00002 0.00000 -0.00032 -0.00014 2.07670 A20 2.07559 -0.00008 0.00000 -0.01208 -0.01212 2.06347 A21 1.98573 0.00008 0.00000 0.00631 0.00627 1.99200 A22 0.99504 0.00020 0.00000 -0.00274 -0.00311 0.99193 A23 1.57887 0.00002 0.00000 0.04684 0.04699 1.62586 A24 1.49379 0.00002 0.00000 -0.02626 -0.02631 1.46748 A25 2.14213 -0.00007 0.00000 -0.03174 -0.03356 2.10856 A26 2.07749 -0.00004 0.00000 -0.01378 -0.01362 2.06387 A27 2.07326 0.00008 0.00000 0.02780 0.02836 2.10162 A28 1.98700 -0.00003 0.00000 -0.01338 -0.01392 1.97308 A29 0.99509 0.00005 0.00000 0.01920 0.01812 1.01321 A30 1.27299 0.00004 0.00000 0.04995 0.04898 1.32197 D1 -0.31585 -0.00004 0.00000 0.02086 0.02111 -0.29473 D2 -2.87134 -0.00005 0.00000 0.02605 0.02646 -2.84488 D3 1.17174 -0.00006 0.00000 -0.01015 -0.01040 1.16134 D4 -3.10367 -0.00002 0.00000 0.04413 0.04448 -3.05919 D5 0.62402 -0.00003 0.00000 0.04932 0.04983 0.67385 D6 -1.61608 -0.00004 0.00000 0.01312 0.01297 -1.60311 D7 0.31497 0.00000 0.00000 0.03681 0.03682 0.35179 D8 2.87055 0.00000 0.00000 0.02066 0.02078 2.89133 D9 -1.17118 -0.00012 0.00000 0.01990 0.02015 -1.15103 D10 3.10292 -0.00005 0.00000 0.01201 0.01186 3.11478 D11 -0.62469 -0.00004 0.00000 -0.00414 -0.00418 -0.62887 D12 1.61676 -0.00016 0.00000 -0.00490 -0.00481 1.61195 D13 -1.87275 -0.00004 0.00000 -0.02660 -0.02615 -1.89890 D14 1.82587 -0.00004 0.00000 -0.01922 -0.01888 1.80699 D15 0.06963 0.00002 0.00000 0.05765 0.05790 0.12753 D16 2.03074 0.00007 0.00000 -0.06344 -0.06323 1.96750 D17 -0.15559 -0.00005 0.00000 -0.12773 -0.12806 -0.28366 D18 2.03106 0.00004 0.00000 -0.06768 -0.06731 1.96375 D19 -2.17368 -0.00001 0.00000 -0.08455 -0.08467 -2.25835 D20 -0.15567 -0.00005 0.00000 -0.12557 -0.12422 -0.27989 D21 -2.02865 0.00002 0.00000 -0.03845 -0.03811 -2.06676 D22 2.17683 0.00000 0.00000 -0.04051 -0.04008 2.13676 D23 0.16058 -0.00004 0.00000 -0.05819 -0.05836 0.10222 D24 0.31516 0.00001 0.00000 0.01608 0.01607 0.33123 D25 2.87006 0.00002 0.00000 0.00700 0.00733 2.87739 D26 3.10274 -0.00002 0.00000 0.00432 0.00404 3.10677 D27 -0.62555 -0.00001 0.00000 -0.00476 -0.00470 -0.63025 D28 1.17064 0.00003 0.00000 0.01886 0.01850 1.18914 D29 -0.31655 -0.00001 0.00000 0.02233 0.02265 -0.29390 D30 -2.87112 -0.00001 0.00000 0.02553 0.02585 -2.84527 D31 -1.61691 0.00007 0.00000 0.03067 0.03060 -1.58631 D32 -3.10410 0.00003 0.00000 0.03414 0.03475 -3.06935 D33 0.62451 0.00003 0.00000 0.03733 0.03795 0.66246 D34 1.87324 0.00008 0.00000 0.00887 0.00817 1.88141 D35 -1.82592 0.00006 0.00000 -0.00149 -0.00184 -1.82777 D36 0.06969 0.00002 0.00000 0.05584 0.05473 0.12442 D37 -0.30170 0.00004 0.00000 0.07434 0.07447 -0.22723 D38 -1.87388 -0.00002 0.00000 -0.01083 -0.01081 -1.88469 D39 -2.24527 0.00000 0.00000 0.00767 0.00893 -2.23634 D40 1.82572 -0.00001 0.00000 -0.00675 -0.00693 1.81879 D41 1.45432 0.00000 0.00000 0.01175 0.01282 1.46714 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.111402 0.001800 NO RMS Displacement 0.035020 0.001200 NO Predicted change in Energy=-2.040779D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383271 0.435693 0.031167 2 1 0 0.296766 1.507710 0.061038 3 6 0 0.267491 -0.257801 1.231764 4 1 0 0.374873 0.292903 2.149096 5 1 0 0.610377 -1.273768 1.304186 6 6 0 0.156471 -0.207645 -1.180242 7 1 0 0.228011 0.357168 -2.093547 8 1 0 0.463232 -1.232548 -1.281638 9 6 0 -1.939608 -1.280830 0.082715 10 1 0 -1.876997 -2.352978 0.019017 11 6 0 -1.818246 -0.549660 -1.091155 12 1 0 -1.975545 -1.045569 -2.032927 13 1 0 -2.120816 0.479640 -1.081468 14 6 0 -1.703524 -0.685108 1.314813 15 1 0 -1.742151 -1.303214 2.195471 16 1 0 -2.013033 0.327607 1.497672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075917 0.000000 3 C 1.391320 2.118605 0.000000 4 H 2.122754 2.416990 1.075316 0.000000 5 H 2.143457 3.062742 1.074711 1.795493 0.000000 6 C 1.390264 2.122005 2.415081 3.373832 2.741356 7 H 2.131826 2.443504 3.381929 4.245671 3.788238 8 H 2.124353 3.056060 2.702893 3.755628 2.590335 9 C 2.888750 3.574604 2.690389 3.478993 2.827449 10 H 3.589658 4.430793 3.234092 4.075395 3.000564 11 C 2.660301 3.167585 3.135512 4.002363 3.487148 12 H 3.466789 4.008406 4.038563 4.980490 4.227929 13 H 2.740500 2.864778 3.405712 4.086548 4.028051 14 C 2.694189 3.222043 2.018512 2.443822 2.387629 15 H 3.496488 4.076062 2.461764 2.651703 2.515878 16 H 2.811510 2.965085 2.369430 2.475409 3.079629 6 7 8 9 10 6 C 0.000000 7 H 1.076224 0.000000 8 H 1.074620 1.800479 0.000000 9 C 2.672140 3.481053 2.763590 0.000000 10 H 3.189932 4.029749 2.902367 1.075862 0.000000 11 C 2.006095 2.452406 2.389092 1.388275 2.118464 12 H 2.444315 2.612854 2.558716 2.128985 2.435057 13 H 2.380788 2.560526 3.106277 2.118351 3.048645 14 C 3.148468 4.053898 3.425796 1.388771 2.119191 15 H 4.024981 5.003408 4.118130 2.122081 2.420153 16 H 3.487759 4.233203 4.036153 2.143493 3.064386 11 12 13 14 15 11 C 0.000000 12 H 1.075920 0.000000 13 H 1.072894 1.803508 0.000000 14 C 2.412507 3.378060 2.696837 0.000000 15 H 3.372765 4.242665 3.749705 1.076618 0.000000 16 H 2.740358 3.788422 2.585864 1.074628 1.794402 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 1.415256 0.087397 -0.270700 2 1 0 1.802211 0.100800 -1.274534 3 6 0 0.893148 1.272148 0.238752 4 1 0 1.140447 2.192259 -0.259789 5 1 0 0.750127 1.388411 1.297540 6 6 0 1.049200 -1.137607 0.275377 7 1 0 1.447821 -2.040920 -0.152859 8 1 0 0.886789 -1.198031 1.335934 9 6 0 -1.416392 -0.107505 0.266570 10 1 0 -1.821508 -0.157168 1.262007 11 6 0 -0.875455 -1.265311 -0.275813 12 1 0 -1.141169 -2.215576 0.153135 13 1 0 -0.698498 -1.295596 -1.333580 14 6 0 -1.064786 1.139387 -0.233751 15 1 0 -1.454022 2.014227 0.258443 16 1 0 -0.918033 1.280545 -1.288911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5923266 4.0368915 2.4686804 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 231.7768579731 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= 1.14D-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\dsb113\Year 3 Labs\Transition States\Chair and Boat\(b).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999235 -0.000742 0.001658 -0.039057 Ang= -4.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724622. 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) = -231.618903230 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002554207 -0.002263128 0.003599710 2 1 0.000401299 0.000062396 -0.000399960 3 6 0.002186236 0.001232600 0.000266831 4 1 0.000871471 0.000132748 0.000951489 5 1 -0.000288393 0.000232091 -0.002491273 6 6 0.000532442 -0.001376058 -0.000179605 7 1 -0.000662860 0.000160959 0.000158567 8 1 -0.000051338 0.000063185 -0.000341925 9 6 0.002547293 -0.000487793 0.001999340 10 1 0.000038167 -0.000071532 0.000317287 11 6 0.000127219 0.001518186 -0.002104279 12 1 -0.000395685 0.000286275 -0.000150013 13 1 -0.000638265 0.000994612 -0.001382525 14 6 -0.001398701 -0.000409585 0.002339981 15 1 0.000368934 0.000214985 0.000225886 16 1 -0.001083612 -0.000289941 -0.002809510 ------------------------------------------------------------------- Cartesian Forces: Max 0.003599710 RMS 0.001293266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002945244 RMS 0.000745211 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09797 0.00595 0.00874 0.01353 0.01693 Eigenvalues --- 0.01898 0.02020 0.02090 0.02258 0.02491 Eigenvalues --- 0.03126 0.03469 0.03899 0.04412 0.05390 Eigenvalues --- 0.07504 0.07908 0.08797 0.09054 0.09948 Eigenvalues --- 0.10385 0.11137 0.11321 0.13797 0.14560 Eigenvalues --- 0.15655 0.17630 0.19739 0.29833 0.34669 Eigenvalues --- 0.35892 0.37269 0.38874 0.39074 0.39959 Eigenvalues --- 0.40305 0.40341 0.40490 0.41617 0.45810 Eigenvalues --- 0.48711 0.54386 Eigenvectors required to have negative eigenvalues: A22 R11 D34 D39 R6 1 0.28969 0.27995 -0.20590 -0.20256 -0.20056 R8 D4 R3 D38 R13 1 -0.19035 -0.18439 -0.18067 -0.17801 -0.17603 RFO step: Lambda0=5.753706129D-05 Lambda=-8.13330171D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02973189 RMS(Int)= 0.00078638 Iteration 2 RMS(Cart)= 0.00090995 RMS(Int)= 0.00038935 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00038935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03319 0.00002 0.00000 -0.00009 -0.00009 2.03310 R2 2.62921 -0.00281 0.00000 -0.00401 -0.00384 2.62538 R3 2.62722 0.00111 0.00000 -0.00179 -0.00176 2.62545 R4 2.03205 0.00065 0.00000 0.00073 0.00114 2.03320 R5 2.03091 -0.00066 0.00000 -0.00114 -0.00102 2.02988 R6 4.47757 0.00012 0.00000 0.03814 0.03792 4.51550 R7 4.67785 0.00108 0.00000 0.11792 0.11781 4.79565 R8 4.51196 -0.00036 0.00000 0.00692 0.00689 4.51885 R9 2.03377 -0.00009 0.00000 -0.00041 -0.00041 2.03336 R10 2.03074 -0.00004 0.00000 -0.00068 -0.00068 2.03006 R11 4.49904 0.00005 0.00000 0.02069 0.02089 4.51993 R12 2.03309 0.00005 0.00000 0.00001 0.00001 2.03309 R13 2.62346 0.00295 0.00000 0.00220 0.00203 2.62549 R14 2.62440 -0.00036 0.00000 0.00106 0.00103 2.62543 R15 2.03319 0.00006 0.00000 0.00015 0.00015 2.03335 R16 2.02747 0.00000 0.00000 0.00279 0.00256 2.03004 R17 2.03451 0.00005 0.00000 -0.00106 -0.00106 2.03346 R18 2.03075 -0.00080 0.00000 -0.00085 -0.00077 2.02998 A1 2.05555 0.00028 0.00000 0.00694 0.00690 2.06245 A2 2.06252 -0.00100 0.00000 0.00003 -0.00013 2.06239 A3 2.10329 0.00093 0.00000 0.00026 0.00022 2.10351 A4 2.06299 0.00072 0.00000 0.01270 0.01285 2.07584 A5 2.09763 -0.00107 0.00000 -0.02135 -0.02101 2.07662 A6 1.62461 -0.00029 0.00000 -0.03946 -0.03979 1.58482 A7 1.97664 0.00033 0.00000 0.00924 0.00882 1.98546 A8 2.13303 0.00035 0.00000 0.00923 0.00756 2.14059 A9 0.99802 -0.00033 0.00000 -0.00135 -0.00218 0.99584 A10 2.07802 0.00002 0.00000 -0.00079 -0.00063 2.07738 A11 2.06802 0.00009 0.00000 0.00664 0.00664 2.07466 A12 1.55710 0.00034 0.00000 0.01986 0.01961 1.57671 A13 1.98393 0.00006 0.00000 0.00269 0.00247 1.98641 A14 1.51806 -0.00138 0.00000 -0.02317 -0.02320 1.49487 A15 2.15590 0.00066 0.00000 -0.01395 -0.01393 2.14197 A16 2.05975 0.00015 0.00000 0.00269 0.00274 2.06250 A17 2.06021 -0.00064 0.00000 0.00210 0.00225 2.06246 A18 2.10527 0.00065 0.00000 -0.00121 -0.00154 2.10373 A19 2.07670 0.00033 0.00000 0.00018 0.00030 2.07701 A20 2.06347 0.00040 0.00000 0.01121 0.01117 2.07465 A21 1.99200 -0.00061 0.00000 -0.00544 -0.00547 1.98653 A22 0.99193 -0.00216 0.00000 0.00377 0.00348 0.99541 A23 1.62586 -0.00073 0.00000 -0.04084 -0.04069 1.58517 A24 1.46748 -0.00016 0.00000 0.02209 0.02206 1.48953 A25 2.10856 0.00076 0.00000 0.03092 0.02954 2.13811 A26 2.06387 0.00051 0.00000 0.01171 0.01184 2.07570 A27 2.10162 -0.00067 0.00000 -0.02498 -0.02452 2.07711 A28 1.97308 0.00038 0.00000 0.01262 0.01218 1.98526 A29 1.01321 -0.00055 0.00000 -0.01509 -0.01588 0.99733 A30 1.32197 -0.00055 0.00000 -0.04180 -0.04251 1.27946 D1 -0.29473 0.00047 0.00000 -0.01809 -0.01790 -0.31263 D2 -2.84488 0.00037 0.00000 -0.02245 -0.02212 -2.86700 D3 1.16134 0.00076 0.00000 0.00973 0.00954 1.17088 D4 -3.05919 0.00008 0.00000 -0.03929 -0.03904 -3.09822 D5 0.67385 -0.00002 0.00000 -0.04365 -0.04326 0.63059 D6 -1.60311 0.00037 0.00000 -0.01147 -0.01160 -1.61471 D7 0.35179 -0.00033 0.00000 -0.03363 -0.03362 0.31817 D8 2.89133 -0.00001 0.00000 -0.01761 -0.01752 2.87381 D9 -1.15103 0.00105 0.00000 -0.01822 -0.01802 -1.16905 D10 3.11478 0.00033 0.00000 -0.01089 -0.01100 3.10378 D11 -0.62887 0.00065 0.00000 0.00513 0.00510 -0.62377 D12 1.61195 0.00172 0.00000 0.00452 0.00460 1.61655 D13 -1.89890 0.00066 0.00000 0.02219 0.02248 -1.87643 D14 1.80699 0.00041 0.00000 0.01629 0.01652 1.82350 D15 0.12753 -0.00049 0.00000 -0.05004 -0.04995 0.07758 D16 1.96750 -0.00045 0.00000 0.05424 0.05431 2.02181 D17 -0.28366 0.00100 0.00000 0.11070 0.11043 -0.17323 D18 1.96375 -0.00012 0.00000 0.05779 0.05802 2.02177 D19 -2.25835 0.00046 0.00000 0.07332 0.07319 -2.18516 D20 -0.27989 0.00092 0.00000 0.10596 0.10690 -0.17299 D21 -2.06676 0.00010 0.00000 0.03296 0.03321 -2.03355 D22 2.13676 0.00005 0.00000 0.03406 0.03440 2.17116 D23 0.10222 0.00078 0.00000 0.05111 0.05096 0.15318 D24 0.33123 -0.00016 0.00000 -0.01431 -0.01432 0.31690 D25 2.87739 -0.00015 0.00000 -0.00552 -0.00527 2.87212 D26 3.10677 0.00020 0.00000 -0.00299 -0.00320 3.10358 D27 -0.63025 0.00022 0.00000 0.00581 0.00586 -0.62439 D28 1.18914 -0.00029 0.00000 -0.01567 -0.01594 1.17320 D29 -0.29390 0.00029 0.00000 -0.01902 -0.01878 -0.31268 D30 -2.84527 -0.00027 0.00000 -0.02224 -0.02199 -2.86727 D31 -1.58631 -0.00081 0.00000 -0.02712 -0.02717 -1.61348 D32 -3.06935 -0.00024 0.00000 -0.03047 -0.03001 -3.09936 D33 0.66246 -0.00079 0.00000 -0.03369 -0.03322 0.62924 D34 1.88141 -0.00088 0.00000 -0.00768 -0.00819 1.87322 D35 -1.82777 -0.00058 0.00000 0.00221 0.00196 -1.82581 D36 0.12442 -0.00043 0.00000 -0.04617 -0.04704 0.07738 D37 -0.22723 -0.00062 0.00000 -0.06432 -0.06419 -0.29142 D38 -1.88469 0.00059 0.00000 0.00925 0.00923 -1.87547 D39 -2.23634 0.00039 0.00000 -0.00889 -0.00793 -2.24427 D40 1.81879 -0.00001 0.00000 0.00565 0.00547 1.82426 D41 1.46714 -0.00020 0.00000 -0.01250 -0.01168 1.45545 Item Value Threshold Converged? Maximum Force 0.002945 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.095724 0.001800 NO RMS Displacement 0.030143 0.001200 NO Predicted change in Energy=-4.126716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378587 0.435788 0.046033 2 1 0 0.300389 1.507997 0.087858 3 6 0 0.272573 -0.276391 1.234176 4 1 0 0.408903 0.243119 2.166448 5 1 0 0.596487 -1.300283 1.257927 6 6 0 0.158044 -0.190737 -1.174241 7 1 0 0.211928 0.391661 -2.077400 8 1 0 0.469820 -1.211398 -1.297069 9 6 0 -1.930088 -1.284067 0.091711 10 1 0 -1.853953 -2.356207 0.044736 11 6 0 -1.824598 -0.566427 -1.093261 12 1 0 -1.967091 -1.079406 -2.028314 13 1 0 -2.142772 0.459512 -1.108365 14 6 0 -1.707798 -0.663710 1.314798 15 1 0 -1.757696 -1.252784 2.213911 16 1 0 -2.022166 0.354934 1.447016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075869 0.000000 3 C 1.389289 2.121052 0.000000 4 H 2.129366 2.435616 1.075921 0.000000 5 H 2.128406 3.056660 1.074169 1.800746 0.000000 6 C 1.389331 2.121049 2.412659 3.378070 2.709016 7 H 2.130420 2.437698 3.378833 4.251012 3.759650 8 H 2.127315 3.056442 2.705614 3.757031 2.559678 9 C 2.879231 3.573607 2.678125 3.479613 2.782787 10 H 3.574838 4.424377 3.203516 4.047057 2.931119 11 C 2.675154 3.195911 3.146301 4.033558 3.453734 12 H 3.478639 4.039097 4.037917 4.999045 4.173739 13 H 2.773165 2.915357 3.444263 4.157195 4.024892 14 C 2.677995 3.202265 2.019501 2.455212 2.391273 15 H 3.480614 4.046940 2.456668 2.633274 2.541326 16 H 2.780810 2.927648 2.389498 2.537751 3.103682 6 7 8 9 10 6 C 0.000000 7 H 1.076006 0.000000 8 H 1.074263 1.801450 0.000000 9 C 2.675500 3.478698 2.773725 0.000000 10 H 3.197388 4.040062 2.917353 1.075865 0.000000 11 C 2.019547 2.456399 2.392045 1.389350 2.121134 12 H 2.456699 2.629557 2.547680 2.130203 2.437326 13 H 2.391843 2.547202 3.106957 2.127319 3.056359 14 C 3.146486 4.038088 3.444391 1.389315 2.121076 15 H 4.034547 4.999896 4.158187 2.129420 2.435596 16 H 3.452833 4.173012 4.024102 2.128769 3.056955 11 12 13 14 15 11 C 0.000000 12 H 1.076000 0.000000 13 H 1.074250 1.801510 0.000000 14 C 2.412852 3.378821 2.706020 0.000000 15 H 3.378305 4.250927 3.757360 1.076059 0.000000 16 H 2.709419 3.760092 2.560363 1.074218 1.800785 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 1.412663 0.000083 -0.276960 2 1 0 1.804391 -0.002165 -1.278978 3 6 0 0.976281 1.207497 0.253932 4 1 0 1.297753 2.125183 -0.206627 5 1 0 0.825089 1.285369 1.314552 6 6 0 0.977045 -1.205155 0.259581 7 1 0 1.302426 -2.125803 -0.192440 8 1 0 0.820386 -1.274299 1.320108 9 6 0 -1.412832 -0.002452 0.276702 10 1 0 -1.806246 -0.005447 1.278053 11 6 0 -0.974650 -1.206931 -0.259508 12 1 0 -1.298777 -2.127938 0.192667 13 1 0 -0.817640 -1.275968 -1.319977 14 6 0 -0.978382 1.205911 -0.253684 15 1 0 -1.302944 2.122965 0.206289 16 1 0 -0.825192 1.284376 -1.314023 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5899100 4.0351979 2.4714997 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 231.7638347671 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\dsb113\Year 3 Labs\Transition States\Chair and Boat\(b).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999405 0.000659 -0.001454 0.034466 Ang= 3.95 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619317945 A.U. after 11 cycles NFock= 11 Conv=0.86D-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 -0.000137903 -0.000038734 -0.000031417 2 1 0.000013463 -0.000002735 -0.000004977 3 6 0.000096591 -0.000018784 0.000174407 4 1 0.000104227 0.000024264 0.000083843 5 1 -0.000018453 -0.000071738 -0.000218334 6 6 0.000045560 -0.000040604 0.000016584 7 1 -0.000011836 0.000024031 0.000026017 8 1 0.000031278 0.000023995 -0.000015178 9 6 0.000088365 0.000075372 -0.000016619 10 1 0.000020705 0.000010278 -0.000000771 11 6 -0.000058802 0.000000796 0.000052656 12 1 0.000015358 -0.000003299 -0.000001184 13 1 -0.000023219 -0.000018425 -0.000025276 14 6 -0.000048365 0.000003504 0.000199431 15 1 -0.000003352 0.000021987 0.000012921 16 1 -0.000113616 0.000010091 -0.000252104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252104 RMS 0.000076687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092466 RMS 0.000032431 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09605 0.00618 0.01204 0.01488 0.01690 Eigenvalues --- 0.01879 0.02032 0.02086 0.02256 0.02512 Eigenvalues --- 0.03063 0.03478 0.03876 0.04540 0.05400 Eigenvalues --- 0.07441 0.07901 0.08772 0.09057 0.09939 Eigenvalues --- 0.10548 0.11197 0.11419 0.13875 0.14660 Eigenvalues --- 0.15656 0.17646 0.19897 0.29688 0.34764 Eigenvalues --- 0.35912 0.37424 0.38877 0.39075 0.39959 Eigenvalues --- 0.40307 0.40341 0.40503 0.41603 0.45835 Eigenvalues --- 0.48713 0.54436 Eigenvectors required to have negative eigenvalues: R11 A22 D34 D39 R6 1 0.28520 0.28487 -0.21048 -0.20424 -0.19025 R8 D4 R3 D38 R13 1 -0.18842 -0.18400 -0.18081 -0.17966 -0.17527 RFO step: Lambda0=1.761814653D-10 Lambda=-9.54201771D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00462497 RMS(Int)= 0.00001611 Iteration 2 RMS(Cart)= 0.00001934 RMS(Int)= 0.00000702 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 0.00000 0.00000 -0.00004 -0.00004 2.03305 R2 2.62538 -0.00001 0.00000 0.00001 0.00002 2.62539 R3 2.62545 -0.00005 0.00000 -0.00022 -0.00022 2.62524 R4 2.03320 0.00006 0.00000 0.00020 0.00021 2.03340 R5 2.02988 0.00001 0.00000 0.00021 0.00021 2.03009 R6 4.51550 0.00003 0.00000 0.00534 0.00533 4.52083 R7 4.79565 0.00009 0.00000 0.01506 0.01506 4.81072 R8 4.51885 0.00003 0.00000 0.00208 0.00208 4.52093 R9 2.03336 -0.00001 0.00000 -0.00006 -0.00006 2.03330 R10 2.03006 -0.00001 0.00000 -0.00006 -0.00006 2.03000 R11 4.51993 0.00001 0.00000 0.00075 0.00076 4.52068 R12 2.03309 -0.00001 0.00000 -0.00004 -0.00004 2.03305 R13 2.62549 -0.00005 0.00000 -0.00029 -0.00029 2.62520 R14 2.62543 -0.00003 0.00000 -0.00015 -0.00015 2.62527 R15 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03332 R16 2.03004 -0.00003 0.00000 -0.00010 -0.00010 2.02994 R17 2.03346 0.00000 0.00000 -0.00015 -0.00015 2.03331 R18 2.02998 -0.00005 0.00000 0.00002 0.00002 2.02999 A1 2.06245 -0.00002 0.00000 0.00035 0.00035 2.06280 A2 2.06239 -0.00001 0.00000 0.00055 0.00055 2.06294 A3 2.10351 0.00003 0.00000 -0.00038 -0.00038 2.10312 A4 2.07584 0.00000 0.00000 0.00120 0.00121 2.07705 A5 2.07662 -0.00002 0.00000 -0.00159 -0.00159 2.07503 A6 1.58482 -0.00006 0.00000 -0.00589 -0.00589 1.57892 A7 1.98546 0.00003 0.00000 0.00111 0.00110 1.98657 A8 2.14059 0.00002 0.00000 0.00041 0.00039 2.14098 A9 0.99584 -0.00003 0.00000 0.00004 0.00002 0.99586 A10 2.07738 -0.00001 0.00000 -0.00040 -0.00039 2.07699 A11 2.07466 -0.00001 0.00000 -0.00036 -0.00036 2.07429 A12 1.57671 0.00000 0.00000 0.00295 0.00294 1.57965 A13 1.98641 0.00001 0.00000 0.00024 0.00023 1.98664 A14 1.49487 -0.00001 0.00000 -0.00165 -0.00165 1.49322 A15 2.14197 0.00003 0.00000 -0.00067 -0.00067 2.14131 A16 2.06250 -0.00001 0.00000 0.00044 0.00044 2.06294 A17 2.06246 -0.00003 0.00000 0.00040 0.00040 2.06286 A18 2.10373 0.00004 0.00000 -0.00071 -0.00072 2.10301 A19 2.07701 0.00002 0.00000 0.00024 0.00025 2.07725 A20 2.07465 -0.00003 0.00000 -0.00007 -0.00007 2.07458 A21 1.98653 0.00002 0.00000 0.00019 0.00019 1.98672 A22 0.99541 -0.00003 0.00000 0.00056 0.00056 0.99597 A23 1.58517 -0.00005 0.00000 -0.00591 -0.00591 1.57926 A24 1.48953 0.00000 0.00000 0.00328 0.00328 1.49281 A25 2.13811 0.00005 0.00000 0.00289 0.00286 2.14097 A26 2.07570 0.00002 0.00000 0.00146 0.00146 2.07716 A27 2.07711 -0.00004 0.00000 -0.00237 -0.00237 2.07474 A28 1.98526 0.00002 0.00000 0.00141 0.00140 1.98666 A29 0.99733 -0.00003 0.00000 -0.00142 -0.00144 0.99590 A30 1.27946 -0.00004 0.00000 -0.00509 -0.00511 1.27435 D1 -0.31263 0.00000 0.00000 -0.00264 -0.00263 -0.31526 D2 -2.86700 -0.00003 0.00000 -0.00432 -0.00432 -2.87132 D3 1.17088 0.00000 0.00000 0.00014 0.00014 1.17102 D4 -3.09822 -0.00002 0.00000 -0.00439 -0.00438 -3.10261 D5 0.63059 -0.00005 0.00000 -0.00608 -0.00607 0.62452 D6 -1.61471 -0.00003 0.00000 -0.00161 -0.00161 -1.61632 D7 0.31817 -0.00002 0.00000 -0.00240 -0.00240 0.31577 D8 2.87381 -0.00003 0.00000 -0.00327 -0.00327 2.87054 D9 -1.16905 0.00000 0.00000 -0.00217 -0.00216 -1.17122 D10 3.10378 0.00000 0.00000 -0.00068 -0.00069 3.10309 D11 -0.62377 -0.00001 0.00000 -0.00156 -0.00156 -0.62533 D12 1.61655 0.00002 0.00000 -0.00045 -0.00045 1.61610 D13 -1.87643 0.00004 0.00000 0.00311 0.00312 -1.87331 D14 1.82350 0.00002 0.00000 0.00142 0.00142 1.82493 D15 0.07758 -0.00004 0.00000 -0.00661 -0.00660 0.07098 D16 2.02181 0.00003 0.00000 0.00808 0.00809 2.02990 D17 -0.17323 0.00009 0.00000 0.01464 0.01463 -0.15860 D18 2.02177 0.00002 0.00000 0.00802 0.00803 2.02979 D19 -2.18516 0.00005 0.00000 0.00989 0.00989 -2.17527 D20 -0.17299 0.00009 0.00000 0.01438 0.01439 -0.15860 D21 -2.03355 0.00002 0.00000 0.00427 0.00427 -2.02927 D22 2.17116 0.00004 0.00000 0.00485 0.00486 2.17601 D23 0.15318 0.00003 0.00000 0.00583 0.00584 0.15901 D24 0.31690 -0.00002 0.00000 -0.00175 -0.00175 0.31516 D25 2.87212 -0.00002 0.00000 -0.00103 -0.00103 2.87109 D26 3.10358 0.00000 0.00000 -0.00128 -0.00129 3.10229 D27 -0.62439 0.00000 0.00000 -0.00057 -0.00057 -0.62496 D28 1.17320 -0.00004 0.00000 -0.00250 -0.00251 1.17069 D29 -0.31268 -0.00001 0.00000 -0.00293 -0.00293 -0.31561 D30 -2.86727 -0.00002 0.00000 -0.00429 -0.00429 -2.87156 D31 -1.61348 -0.00005 0.00000 -0.00297 -0.00297 -1.61645 D32 -3.09936 -0.00002 0.00000 -0.00341 -0.00340 -3.10276 D33 0.62924 -0.00004 0.00000 -0.00476 -0.00475 0.62448 D34 1.87322 -0.00001 0.00000 0.00034 0.00033 1.87355 D35 -1.82581 0.00000 0.00000 0.00104 0.00104 -1.82477 D36 0.07738 -0.00004 0.00000 -0.00639 -0.00640 0.07098 D37 -0.29142 -0.00006 0.00000 -0.00860 -0.00860 -0.30002 D38 -1.87547 0.00003 0.00000 0.00194 0.00194 -1.87353 D39 -2.24427 0.00001 0.00000 -0.00028 -0.00026 -2.24453 D40 1.82426 0.00001 0.00000 0.00055 0.00054 1.82480 D41 1.45545 -0.00001 0.00000 -0.00167 -0.00165 1.45380 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.014901 0.001800 NO RMS Displacement 0.004634 0.001200 NO Predicted change in Energy=-4.778792D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378148 0.436007 0.047581 2 1 0 0.300383 1.508106 0.092301 3 6 0 0.273627 -0.279645 1.233779 4 1 0 0.413692 0.235519 2.168033 5 1 0 0.593989 -1.304893 1.251349 6 6 0 0.157615 -0.187754 -1.173979 7 1 0 0.209676 0.397370 -2.075445 8 1 0 0.471989 -1.207243 -1.299601 9 6 0 -1.929517 -1.284644 0.093245 10 1 0 -1.851620 -2.356756 0.049098 11 6 0 -1.824855 -0.569485 -1.093120 12 1 0 -1.964521 -1.084836 -2.027282 13 1 0 -2.145643 0.455542 -1.110732 14 6 0 -1.709041 -0.660298 1.314536 15 1 0 -1.760846 -1.244898 2.216362 16 1 0 -2.022504 0.359508 1.439838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.389298 2.121259 0.000000 4 H 2.130205 2.437412 1.076031 0.000000 5 H 2.127529 3.056561 1.074279 1.801579 0.000000 6 C 1.389216 2.121270 2.412302 3.378428 2.705668 7 H 2.130050 2.437434 3.378373 4.251461 3.756722 8 H 2.126964 3.056135 2.705143 3.756254 2.555732 9 C 2.878896 3.573781 2.676693 3.479407 2.776635 10 H 3.573709 4.423815 3.199146 4.042452 2.921101 11 C 2.676833 3.199726 3.146759 4.036613 3.447922 12 H 3.479384 4.042990 4.036354 4.999990 4.164591 13 H 2.776975 2.922024 3.448203 4.165202 4.022952 14 C 2.676456 3.199002 2.020493 2.457019 2.392372 15 H 3.479130 4.042194 2.456881 2.631081 2.545603 16 H 2.776214 2.920777 2.392321 2.545721 3.106734 6 7 8 9 10 6 C 0.000000 7 H 1.075975 0.000000 8 H 1.074230 1.801535 0.000000 9 C 2.676779 3.479732 2.777273 0.000000 10 H 3.199612 4.043246 2.922248 1.075844 0.000000 11 C 2.020506 2.457455 2.392669 1.389197 2.121253 12 H 2.456897 2.631803 2.545798 2.130207 2.437598 13 H 2.392243 2.545895 3.106851 2.127092 3.056252 14 C 3.146491 4.036348 3.448152 1.389234 2.121234 15 H 4.036392 4.999961 4.165209 2.130177 2.437519 16 H 3.447384 4.164286 4.022653 2.127251 3.056378 11 12 13 14 15 11 C 0.000000 12 H 1.075989 0.000000 13 H 1.074195 1.801563 0.000000 14 C 2.412150 3.378350 2.705115 0.000000 15 H 3.378305 4.251543 3.756211 1.075979 0.000000 16 H 2.705175 3.756383 2.555347 1.074227 1.801547 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 1.412340 -0.001008 -0.277778 2 1 0 1.804068 -0.001026 -1.279772 3 6 0 0.977953 1.205399 0.257047 4 1 0 1.302230 2.124862 -0.198228 5 1 0 0.823541 1.277282 1.317738 6 6 0 0.976147 -1.206902 0.256521 7 1 0 1.299406 -2.126598 -0.198873 8 1 0 0.822577 -1.278449 1.317308 9 6 0 -1.412442 0.001128 0.277780 10 1 0 -1.804071 0.001725 1.279811 11 6 0 -0.978135 -1.205420 -0.256530 12 1 0 -1.302135 -2.124765 0.199079 13 1 0 -0.824202 -1.277357 -1.317203 14 6 0 -0.976040 1.206729 -0.257056 15 1 0 -1.298851 2.126776 0.197957 16 1 0 -0.821503 1.277988 -1.317718 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909605 4.0338261 2.4718576 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 231.7647095133 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\dsb113\Year 3 Labs\Transition States\Chair and Boat\(b).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 -0.000157 0.000824 Ang= 0.10 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) = -231.619322350 A.U. after 10 cycles NFock= 10 Conv=0.56D-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 0.000044132 -0.000004740 0.000081502 2 1 -0.000006081 0.000001900 0.000003129 3 6 -0.000038557 0.000057291 0.000002468 4 1 0.000012539 -0.000018248 -0.000024631 5 1 0.000002728 0.000038108 -0.000018704 6 6 0.000057935 -0.000005707 0.000014082 7 1 -0.000025369 -0.000006059 -0.000019801 8 1 -0.000044922 -0.000024220 -0.000038297 9 6 -0.000016151 -0.000038729 0.000032489 10 1 -0.000001006 -0.000002711 -0.000001021 11 6 0.000065979 -0.000001476 -0.000055447 12 1 -0.000031581 0.000003983 0.000007044 13 1 -0.000010053 0.000030900 -0.000027213 14 6 0.000023448 -0.000031808 0.000024195 15 1 -0.000021399 0.000000685 0.000007167 16 1 -0.000011643 0.000000832 0.000013038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081502 RMS 0.000029281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071630 RMS 0.000018732 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09482 0.00616 0.01192 0.01550 0.01675 Eigenvalues --- 0.01881 0.02032 0.02076 0.02211 0.02609 Eigenvalues --- 0.03036 0.03676 0.03823 0.04525 0.05517 Eigenvalues --- 0.07446 0.07928 0.08840 0.09094 0.10035 Eigenvalues --- 0.10580 0.11233 0.11601 0.13923 0.14683 Eigenvalues --- 0.15765 0.17688 0.20362 0.29678 0.34871 Eigenvalues --- 0.35922 0.37445 0.38882 0.39076 0.39960 Eigenvalues --- 0.40308 0.40344 0.40509 0.41649 0.45975 Eigenvalues --- 0.48742 0.54451 Eigenvectors required to have negative eigenvalues: R11 A22 D34 D39 R6 1 0.29960 0.27585 -0.21225 -0.20399 -0.18982 R8 D4 R3 D38 R13 1 -0.18910 -0.18200 -0.18058 -0.17927 -0.17447 RFO step: Lambda0=6.606455966D-09 Lambda=-3.64938275D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039211 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00000 0.00000 0.00000 0.00000 2.03305 R2 2.62539 -0.00004 0.00000 -0.00012 -0.00012 2.62527 R3 2.62524 0.00007 0.00000 0.00013 0.00013 2.62536 R4 2.03340 -0.00003 0.00000 -0.00007 -0.00007 2.03333 R5 2.03009 -0.00001 0.00000 -0.00006 -0.00006 2.03003 R6 4.52083 0.00000 0.00000 -0.00014 -0.00014 4.52069 R7 4.81072 0.00001 0.00000 0.00016 0.00016 4.81087 R8 4.52093 -0.00002 0.00000 0.00008 0.00008 4.52101 R9 2.03330 0.00001 0.00000 0.00005 0.00005 2.03334 R10 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R11 4.52068 0.00000 0.00000 0.00002 0.00002 4.52070 R12 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R13 2.62520 0.00007 0.00000 0.00017 0.00017 2.62537 R14 2.62527 0.00003 0.00000 0.00004 0.00004 2.62531 R15 2.03332 0.00000 0.00000 0.00000 0.00000 2.03333 R16 2.02994 0.00003 0.00000 0.00009 0.00009 2.03002 R17 2.03331 0.00001 0.00000 0.00003 0.00003 2.03333 R18 2.02999 0.00002 0.00000 0.00000 0.00000 2.03000 A1 2.06280 0.00000 0.00000 0.00007 0.00007 2.06287 A2 2.06294 0.00000 0.00000 -0.00011 -0.00011 2.06283 A3 2.10312 0.00000 0.00000 -0.00004 -0.00004 2.10308 A4 2.07705 0.00002 0.00000 0.00009 0.00009 2.07714 A5 2.07503 -0.00003 0.00000 -0.00055 -0.00055 2.07448 A6 1.57892 0.00003 0.00000 0.00074 0.00074 1.57966 A7 1.98657 0.00000 0.00000 0.00000 0.00000 1.98656 A8 2.14098 -0.00001 0.00000 -0.00002 -0.00002 2.14096 A9 0.99586 0.00001 0.00000 0.00006 0.00006 0.99591 A10 2.07699 0.00001 0.00000 0.00009 0.00009 2.07708 A11 2.07429 0.00004 0.00000 0.00069 0.00069 2.07499 A12 1.57965 0.00001 0.00000 -0.00005 -0.00005 1.57960 A13 1.98664 -0.00002 0.00000 -0.00016 -0.00017 1.98647 A14 1.49322 -0.00002 0.00000 -0.00035 -0.00035 1.49287 A15 2.14131 -0.00003 0.00000 -0.00075 -0.00075 2.14056 A16 2.06294 -0.00001 0.00000 -0.00016 -0.00016 2.06278 A17 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 A18 2.10301 0.00000 0.00000 0.00019 0.00019 2.10319 A19 2.07725 -0.00001 0.00000 -0.00026 -0.00026 2.07699 A20 2.07458 0.00002 0.00000 0.00029 0.00029 2.07487 A21 1.98672 -0.00001 0.00000 -0.00028 -0.00028 1.98644 A22 0.99597 -0.00001 0.00000 0.00006 0.00006 0.99603 A23 1.57926 0.00000 0.00000 0.00008 0.00008 1.57935 A24 1.49281 0.00002 0.00000 0.00041 0.00041 1.49322 A25 2.14097 -0.00001 0.00000 -0.00023 -0.00023 2.14074 A26 2.07716 0.00000 0.00000 -0.00001 -0.00001 2.07715 A27 2.07474 0.00000 0.00000 0.00008 0.00008 2.07482 A28 1.98666 -0.00001 0.00000 -0.00021 -0.00021 1.98645 A29 0.99590 0.00001 0.00000 0.00016 0.00016 0.99606 A30 1.27435 0.00000 0.00000 0.00025 0.00025 1.27461 D1 -0.31526 -0.00001 0.00000 -0.00055 -0.00055 -0.31581 D2 -2.87132 0.00002 0.00000 0.00030 0.00030 -2.87103 D3 1.17102 0.00002 0.00000 0.00005 0.00005 1.17107 D4 -3.10261 0.00000 0.00000 -0.00026 -0.00026 -3.10287 D5 0.62452 0.00002 0.00000 0.00058 0.00058 0.62510 D6 -1.61632 0.00002 0.00000 0.00033 0.00033 -1.61599 D7 0.31577 -0.00001 0.00000 -0.00033 -0.00033 0.31544 D8 2.87054 0.00003 0.00000 0.00074 0.00074 2.87128 D9 -1.17122 0.00001 0.00000 0.00010 0.00010 -1.17112 D10 3.10309 -0.00002 0.00000 -0.00058 -0.00058 3.10251 D11 -0.62533 0.00003 0.00000 0.00049 0.00049 -0.62484 D12 1.61610 0.00001 0.00000 -0.00015 -0.00015 1.61595 D13 -1.87331 -0.00001 0.00000 -0.00043 -0.00043 -1.87373 D14 1.82493 0.00000 0.00000 0.00034 0.00034 1.82526 D15 0.07098 0.00000 0.00000 0.00014 0.00014 0.07111 D16 2.02990 -0.00001 0.00000 -0.00042 -0.00042 2.02948 D17 -0.15860 0.00000 0.00000 -0.00030 -0.00030 -0.15890 D18 2.02979 0.00000 0.00000 -0.00022 -0.00022 2.02958 D19 -2.17527 0.00000 0.00000 -0.00025 -0.00025 -2.17553 D20 -0.15860 0.00000 0.00000 -0.00028 -0.00028 -0.15888 D21 -2.02927 0.00000 0.00000 -0.00003 -0.00003 -2.02930 D22 2.17601 -0.00001 0.00000 -0.00014 -0.00014 2.17588 D23 0.15901 0.00003 0.00000 0.00047 0.00047 0.15948 D24 0.31516 0.00002 0.00000 0.00055 0.00055 0.31571 D25 2.87109 0.00001 0.00000 0.00001 0.00001 2.87111 D26 3.10229 0.00002 0.00000 0.00062 0.00062 3.10291 D27 -0.62496 0.00001 0.00000 0.00008 0.00008 -0.62488 D28 1.17069 0.00002 0.00000 0.00054 0.00054 1.17124 D29 -0.31561 0.00000 0.00000 0.00003 0.00003 -0.31558 D30 -2.87156 0.00001 0.00000 0.00036 0.00036 -2.87119 D31 -1.61645 0.00003 0.00000 0.00051 0.00051 -1.61595 D32 -3.10276 0.00000 0.00000 -0.00001 -0.00001 -3.10277 D33 0.62448 0.00001 0.00000 0.00033 0.00033 0.62481 D34 1.87355 -0.00001 0.00000 0.00006 0.00006 1.87360 D35 -1.82477 -0.00002 0.00000 -0.00046 -0.00046 -1.82523 D36 0.07098 0.00000 0.00000 0.00012 0.00012 0.07110 D37 -0.30002 0.00000 0.00000 0.00028 0.00028 -0.29974 D38 -1.87353 0.00001 0.00000 0.00012 0.00012 -1.87341 D39 -2.24453 0.00001 0.00000 0.00028 0.00028 -2.24425 D40 1.82480 0.00001 0.00000 0.00038 0.00038 1.82517 D41 1.45380 0.00002 0.00000 0.00054 0.00054 1.45433 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001171 0.001800 YES RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-1.791603D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,16) 2.3923 -DE/DX = 0.0 ! ! R7 R(4,16) 2.5457 -DE/DX = 0.0 ! ! R8 R(5,14) 2.3924 -DE/DX = 0.0 ! ! R9 R(6,7) 1.076 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R11 R(6,13) 2.3922 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3892 -DE/DX = 0.0001 ! ! R14 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R15 R(11,12) 1.076 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R17 R(14,15) 1.076 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1899 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1977 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.006 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8905 -DE/DX = 0.0 ! ! A6 A(1,3,16) 90.4656 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8219 -DE/DX = 0.0 ! ! A8 A(5,3,16) 122.6691 -DE/DX = 0.0 ! ! A9 A(3,5,14) 57.0584 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0027 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8483 -DE/DX = 0.0 ! ! A12 A(1,6,13) 90.5073 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8261 -DE/DX = 0.0 ! ! A14 A(7,6,13) 85.5551 -DE/DX = 0.0 ! ! A15 A(8,6,13) 122.6879 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1978 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1929 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.4933 -DE/DX = 0.0 ! ! A19 A(9,11,12) 119.0179 -DE/DX = 0.0 ! ! A20 A(9,11,13) 118.8645 -DE/DX = 0.0 ! ! A21 A(12,11,13) 113.8306 -DE/DX = 0.0 ! ! A22 A(6,13,11) 57.0648 -DE/DX = 0.0 ! ! A23 A(5,14,9) 90.4852 -DE/DX = 0.0 ! ! A24 A(5,14,15) 85.5318 -DE/DX = 0.0 ! ! A25 A(5,14,16) 122.6683 -DE/DX = 0.0 ! ! A26 A(9,14,15) 119.0127 -DE/DX = 0.0 ! ! A27 A(9,14,16) 118.8739 -DE/DX = 0.0 ! ! A28 A(15,14,16) 113.8272 -DE/DX = 0.0 ! ! A29 A(3,16,14) 57.0606 -DE/DX = 0.0 ! ! A30 A(4,16,14) 73.015 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0632 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5147 -DE/DX = 0.0 ! ! D3 D(2,1,3,16) 67.0946 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7662 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.7824 -DE/DX = 0.0 ! ! D6 D(6,1,3,16) -92.6083 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 18.0925 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 164.4698 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) -67.1058 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.794 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -35.8288 -DE/DX = 0.0 ! ! D12 D(3,1,6,13) 92.5956 -DE/DX = 0.0 ! ! D13 D(1,3,5,14) -107.3325 -DE/DX = 0.0 ! ! D14 D(4,3,5,14) 104.5606 -DE/DX = 0.0 ! ! D15 D(16,3,5,14) 4.0667 -DE/DX = 0.0 ! ! D16 D(1,3,16,14) 116.3047 -DE/DX = 0.0 ! ! D17 D(5,3,16,14) -9.087 -DE/DX = 0.0 ! ! D18 D(3,5,14,9) 116.2986 -DE/DX = 0.0 ! ! D19 D(3,5,14,15) -124.634 -DE/DX = 0.0 ! ! D20 D(3,5,14,16) -9.0869 -DE/DX = 0.0 ! ! D21 D(1,6,13,11) -116.2688 -DE/DX = 0.0 ! ! D22 D(7,6,13,11) 124.6765 -DE/DX = 0.0 ! ! D23 D(8,6,13,11) 9.1108 -DE/DX = 0.0 ! ! D24 D(10,9,11,12) 18.0572 -DE/DX = 0.0 ! ! D25 D(10,9,11,13) 164.5016 -DE/DX = 0.0 ! ! D26 D(14,9,11,12) 177.748 -DE/DX = 0.0 ! ! D27 D(14,9,11,13) -35.8075 -DE/DX = 0.0 ! ! D28 D(10,9,14,5) 67.0758 -DE/DX = 0.0 ! ! D29 D(10,9,14,15) -18.0832 -DE/DX = 0.0 ! ! D30 D(10,9,14,16) -164.528 -DE/DX = 0.0 ! ! D31 D(11,9,14,5) -92.616 -DE/DX = 0.0 ! ! D32 D(11,9,14,15) -177.775 -DE/DX = 0.0 ! ! D33 D(11,9,14,16) 35.7802 -DE/DX = 0.0 ! ! D34 D(9,11,13,6) 107.3463 -DE/DX = 0.0 ! ! D35 D(12,11,13,6) -104.5517 -DE/DX = 0.0 ! ! D36 D(5,14,16,3) 4.0667 -DE/DX = 0.0 ! ! D37 D(5,14,16,4) -17.1899 -DE/DX = 0.0 ! ! D38 D(9,14,16,3) -107.3453 -DE/DX = 0.0 ! ! D39 D(9,14,16,4) -128.6019 -DE/DX = 0.0 ! ! D40 D(15,14,16,3) 104.5532 -DE/DX = 0.0 ! ! D41 D(15,14,16,4) 83.2966 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378148 0.436007 0.047581 2 1 0 0.300383 1.508106 0.092301 3 6 0 0.273627 -0.279645 1.233779 4 1 0 0.413692 0.235519 2.168033 5 1 0 0.593989 -1.304893 1.251349 6 6 0 0.157615 -0.187754 -1.173979 7 1 0 0.209676 0.397370 -2.075445 8 1 0 0.471989 -1.207243 -1.299601 9 6 0 -1.929517 -1.284644 0.093245 10 1 0 -1.851620 -2.356756 0.049098 11 6 0 -1.824855 -0.569485 -1.093120 12 1 0 -1.964521 -1.084836 -2.027282 13 1 0 -2.145643 0.455542 -1.110732 14 6 0 -1.709041 -0.660298 1.314536 15 1 0 -1.760846 -1.244898 2.216362 16 1 0 -2.022504 0.359508 1.439838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.389298 2.121259 0.000000 4 H 2.130205 2.437412 1.076031 0.000000 5 H 2.127529 3.056561 1.074279 1.801579 0.000000 6 C 1.389216 2.121270 2.412302 3.378428 2.705668 7 H 2.130050 2.437434 3.378373 4.251461 3.756722 8 H 2.126964 3.056135 2.705143 3.756254 2.555732 9 C 2.878896 3.573781 2.676693 3.479407 2.776635 10 H 3.573709 4.423815 3.199146 4.042452 2.921101 11 C 2.676833 3.199726 3.146759 4.036613 3.447922 12 H 3.479384 4.042990 4.036354 4.999990 4.164591 13 H 2.776975 2.922024 3.448203 4.165202 4.022952 14 C 2.676456 3.199002 2.020493 2.457019 2.392372 15 H 3.479130 4.042194 2.456881 2.631081 2.545603 16 H 2.776214 2.920777 2.392321 2.545721 3.106734 6 7 8 9 10 6 C 0.000000 7 H 1.075975 0.000000 8 H 1.074230 1.801535 0.000000 9 C 2.676779 3.479732 2.777273 0.000000 10 H 3.199612 4.043246 2.922248 1.075844 0.000000 11 C 2.020506 2.457455 2.392669 1.389197 2.121253 12 H 2.456897 2.631803 2.545798 2.130207 2.437598 13 H 2.392243 2.545895 3.106851 2.127092 3.056252 14 C 3.146491 4.036348 3.448152 1.389234 2.121234 15 H 4.036392 4.999961 4.165209 2.130177 2.437519 16 H 3.447384 4.164286 4.022653 2.127251 3.056378 11 12 13 14 15 11 C 0.000000 12 H 1.075989 0.000000 13 H 1.074195 1.801563 0.000000 14 C 2.412150 3.378350 2.705115 0.000000 15 H 3.378305 4.251543 3.756211 1.075979 0.000000 16 H 2.705175 3.756383 2.555347 1.074227 1.801547 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 1.412340 -0.001008 -0.277778 2 1 0 1.804068 -0.001026 -1.279772 3 6 0 0.977953 1.205399 0.257047 4 1 0 1.302230 2.124862 -0.198228 5 1 0 0.823541 1.277282 1.317738 6 6 0 0.976147 -1.206902 0.256521 7 1 0 1.299406 -2.126598 -0.198873 8 1 0 0.822577 -1.278449 1.317308 9 6 0 -1.412442 0.001128 0.277780 10 1 0 -1.804071 0.001725 1.279811 11 6 0 -0.978135 -1.205420 -0.256530 12 1 0 -1.302135 -2.124765 0.199079 13 1 0 -0.824202 -1.277357 -1.317203 14 6 0 -0.976040 1.206729 -0.257056 15 1 0 -1.298851 2.126776 0.197957 16 1 0 -0.821503 1.277988 -1.317718 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909605 4.0338261 2.4718576 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15032 -1.10056 -1.03226 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74766 -0.65472 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52888 -0.50792 -0.50756 -0.50298 Alpha occ. eigenvalues -- -0.47902 -0.33709 -0.28106 Alpha virt. eigenvalues -- 0.14418 0.20676 0.28002 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32781 0.33095 0.34106 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38457 0.38825 0.41868 0.53032 0.53982 Alpha virt. eigenvalues -- 0.57314 0.57354 0.88005 0.88847 0.89365 Alpha virt. eigenvalues -- 0.93600 0.97943 0.98263 1.06962 1.07134 Alpha virt. eigenvalues -- 1.07492 1.09163 1.12129 1.14691 1.20028 Alpha virt. eigenvalues -- 1.26122 1.28952 1.29575 1.31548 1.33178 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45979 1.48866 1.61262 1.62754 1.67693 Alpha virt. eigenvalues -- 1.77719 1.95838 2.00069 2.28237 2.30821 Alpha virt. eigenvalues -- 2.75438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303825 0.407690 0.438495 -0.044487 -0.049698 0.438393 2 H 0.407690 0.468715 -0.042374 -0.002376 0.002272 -0.042368 3 C 0.438495 -0.042374 5.373187 0.387634 0.397080 -0.112871 4 H -0.044487 -0.002376 0.387634 0.471761 -0.024070 0.003386 5 H -0.049698 0.002272 0.397080 -0.024070 0.474357 0.000558 6 C 0.438393 -0.042368 -0.112871 0.003386 0.000558 5.373196 7 H -0.044491 -0.002380 0.003387 -0.000062 -0.000042 0.387658 8 H -0.049788 0.002276 0.000550 -0.000042 0.001856 0.397100 9 C -0.052672 0.000010 -0.055820 0.001084 -0.006388 -0.055812 10 H 0.000010 0.000004 0.000214 -0.000016 0.000399 0.000218 11 C -0.055792 0.000218 -0.018452 0.000187 0.000461 0.093329 12 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010559 13 H -0.006385 0.000397 0.000460 -0.000011 -0.000005 -0.020999 14 C -0.055846 0.000215 0.093292 -0.010553 -0.020997 -0.018461 15 H 0.001083 -0.000016 -0.010564 -0.000293 -0.000563 0.000187 16 H -0.006394 0.000399 -0.021000 -0.000562 0.000959 0.000461 7 8 9 10 11 12 1 C -0.044491 -0.049788 -0.052672 0.000010 -0.055792 0.001083 2 H -0.002380 0.002276 0.000010 0.000004 0.000218 -0.000016 3 C 0.003387 0.000550 -0.055820 0.000214 -0.018452 0.000187 4 H -0.000062 -0.000042 0.001084 -0.000016 0.000187 0.000000 5 H -0.000042 0.001856 -0.006388 0.000399 0.000461 -0.000011 6 C 0.387658 0.397100 -0.055812 0.000218 0.093329 -0.010559 7 H 0.471759 -0.024069 0.001082 -0.000016 -0.010543 -0.000292 8 H -0.024069 0.474432 -0.006380 0.000397 -0.020979 -0.000563 9 C 0.001082 -0.006380 5.303827 0.407692 0.438444 -0.044472 10 H -0.000016 0.000397 0.407692 0.468707 -0.042362 -0.002377 11 C -0.010543 -0.020979 0.438444 -0.042362 5.373062 0.387654 12 H -0.000292 -0.000563 -0.044472 -0.002377 0.387654 0.471711 13 H -0.000562 0.000958 -0.049764 0.002275 0.397102 -0.024060 14 C 0.000187 0.000460 0.438473 -0.042371 -0.112910 0.003386 15 H 0.000000 -0.000011 -0.044476 -0.002376 0.003387 -0.000062 16 H -0.000011 -0.000005 -0.049739 0.002274 0.000558 -0.000042 13 14 15 16 1 C -0.006385 -0.055846 0.001083 -0.006394 2 H 0.000397 0.000215 -0.000016 0.000399 3 C 0.000460 0.093292 -0.010564 -0.021000 4 H -0.000011 -0.010553 -0.000293 -0.000562 5 H -0.000005 -0.020997 -0.000563 0.000959 6 C -0.020999 -0.018461 0.000187 0.000461 7 H -0.000562 0.000187 0.000000 -0.000011 8 H 0.000958 0.000460 -0.000011 -0.000005 9 C -0.049764 0.438473 -0.044476 -0.049739 10 H 0.002275 -0.042371 -0.002376 0.002274 11 C 0.397102 -0.112910 0.003387 0.000558 12 H -0.024060 0.003386 -0.000062 -0.000042 13 H 0.474377 0.000554 -0.000042 0.001857 14 C 0.000554 5.373210 0.387650 0.397094 15 H -0.000042 0.387650 0.471715 -0.024062 16 H 0.001857 0.397094 -0.024062 0.474376 Mulliken charges: 1 1 C -0.225026 2 H 0.207334 3 C -0.433404 4 H 0.218420 5 H 0.223832 6 C -0.433416 7 H 0.218395 8 H 0.223809 9 C -0.225088 10 H 0.207329 11 C -0.433362 12 H 0.218434 13 H 0.223847 14 C -0.433383 15 H 0.218443 16 H 0.223837 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017692 3 C 0.008848 6 C 0.008789 9 C -0.017760 11 C 0.008919 14 C 0.008896 Electronic spatial extent (au): = 569.8564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= 0.0008 Z= -0.0001 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3762 YY= -35.6424 ZZ= -36.8752 XY= 0.0060 XZ= -2.0243 YZ= 0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4116 YY= 3.3222 ZZ= 2.0894 XY= 0.0060 XZ= -2.0243 YZ= 0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0050 YYY= 0.0034 ZZZ= 0.0004 XYY= 0.0015 XXY= -0.0020 XXZ= 0.0001 XZZ= 0.0009 YZZ= 0.0003 YYZ= 0.0013 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6296 YYYY= -308.1855 ZZZZ= -86.5036 XXXY= 0.0398 XXXZ= -13.2302 YYYX= 0.0105 YYYZ= 0.0088 ZZZX= -2.6528 ZZZY= 0.0040 XXYY= -111.4764 XXZZ= -73.4590 YYZZ= -68.8239 XXYZ= 0.0029 YYXZ= -4.0264 ZZXY= 0.0015 N-N= 2.317647095133D+02 E-N=-1.001870657941D+03 KE= 2.312271565238D+02 1|1| IMPERIAL COLLEGE-CHWS-283|FTS|RHF|3-21G|C6H10|DSB113|04-Mar-2016| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,0.378147746,0.4360068479,0. 0475806572|H,0.300382981,1.5081059322,0.0923007862|C,0.2736272537,-0.2 7964489,1.2337787731|H,0.4136922544,0.2355193981,2.1680325478|H,0.5939 890552,-1.3048933258,1.2513492046|C,0.1576147751,-0.1877535867,-1.1739 789974|H,0.2096755864,0.3973704309,-2.075445004|H,0.4719892576,-1.2072 430663,-1.2996010204|C,-1.9295173966,-1.2846441732,0.0932448485|H,-1.8 516204808,-2.3567559712,0.0490983305|C,-1.8248549868,-0.5694852389,-1. 0931198364|H,-1.9645212839,-1.084835555,-2.0272818718|H,-2.1456433712, 0.4555417355,-1.1107323012|C,-1.7090408464,-0.6602975256,1.3145359425| H,-1.7608459915,-1.2448981802,2.2163617244|H,-2.0225043821,0.359508008 3,1.4398382863||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMS D=5.609e-009|RMSF=2.928e-005|Dipole=0.0002511,0.0001268,0.0002924|Quad rupole=-4.1440214,1.6859836,2.4580379,-1.2299988,0.2711447,0.0289692|P G=C01 [X(C6H10)]||@ A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 1 minutes 8.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 04 17:22:08 2016. 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=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(b).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.378147746,0.4360068479,0.0475806572 H,0,0.300382981,1.5081059322,0.0923007862 C,0,0.2736272537,-0.27964489,1.2337787731 H,0,0.4136922544,0.2355193981,2.1680325478 H,0,0.5939890552,-1.3048933258,1.2513492046 C,0,0.1576147751,-0.1877535867,-1.1739789974 H,0,0.2096755864,0.3973704309,-2.075445004 H,0,0.4719892576,-1.2072430663,-1.2996010204 C,0,-1.9295173966,-1.2846441732,0.0932448485 H,0,-1.8516204808,-2.3567559712,0.0490983305 C,0,-1.8248549868,-0.5694852389,-1.0931198364 H,0,-1.9645212839,-1.084835555,-2.0272818718 H,0,-2.1456433712,0.4555417355,-1.1107323012 C,0,-1.7090408464,-0.6602975256,1.3145359425 H,0,-1.7608459915,-1.2448981802,2.2163617244 H,0,-2.0225043821,0.3595080083,1.4398382863 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 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(3,16) 2.3923 calculate D2E/DX2 analytically ! ! R7 R(4,16) 2.5457 calculate D2E/DX2 analytically ! ! R8 R(5,14) 2.3924 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(6,13) 2.3922 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1899 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1977 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.006 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8905 calculate D2E/DX2 analytically ! ! A6 A(1,3,16) 90.4656 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8219 calculate D2E/DX2 analytically ! ! A8 A(5,3,16) 122.6691 calculate D2E/DX2 analytically ! ! A9 A(3,5,14) 57.0584 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.0027 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.8483 calculate D2E/DX2 analytically ! ! A12 A(1,6,13) 90.5073 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8261 calculate D2E/DX2 analytically ! ! A14 A(7,6,13) 85.5551 calculate D2E/DX2 analytically ! ! A15 A(8,6,13) 122.6879 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1978 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1929 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.4933 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 119.0179 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 118.8645 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 113.8306 calculate D2E/DX2 analytically ! ! A22 A(6,13,11) 57.0648 calculate D2E/DX2 analytically ! ! A23 A(5,14,9) 90.4852 calculate D2E/DX2 analytically ! ! A24 A(5,14,15) 85.5318 calculate D2E/DX2 analytically ! ! A25 A(5,14,16) 122.6683 calculate D2E/DX2 analytically ! ! A26 A(9,14,15) 119.0127 calculate D2E/DX2 analytically ! ! A27 A(9,14,16) 118.8739 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 113.8272 calculate D2E/DX2 analytically ! ! A29 A(3,16,14) 57.0606 calculate D2E/DX2 analytically ! ! A30 A(4,16,14) 73.015 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0632 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.5147 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,16) 67.0946 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7662 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.7824 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,16) -92.6083 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 18.0925 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 164.4698 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) -67.1058 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 177.794 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -35.8288 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,13) 92.5956 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,14) -107.3325 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,14) 104.5606 calculate D2E/DX2 analytically ! ! D15 D(16,3,5,14) 4.0667 calculate D2E/DX2 analytically ! ! D16 D(1,3,16,14) 116.3047 calculate D2E/DX2 analytically ! ! D17 D(5,3,16,14) -9.087 calculate D2E/DX2 analytically ! ! D18 D(3,5,14,9) 116.2986 calculate D2E/DX2 analytically ! ! D19 D(3,5,14,15) -124.634 calculate D2E/DX2 analytically ! ! D20 D(3,5,14,16) -9.0869 calculate D2E/DX2 analytically ! ! D21 D(1,6,13,11) -116.2688 calculate D2E/DX2 analytically ! ! D22 D(7,6,13,11) 124.6765 calculate D2E/DX2 analytically ! ! D23 D(8,6,13,11) 9.1108 calculate D2E/DX2 analytically ! ! D24 D(10,9,11,12) 18.0572 calculate D2E/DX2 analytically ! ! D25 D(10,9,11,13) 164.5016 calculate D2E/DX2 analytically ! ! D26 D(14,9,11,12) 177.748 calculate D2E/DX2 analytically ! ! D27 D(14,9,11,13) -35.8075 calculate D2E/DX2 analytically ! ! D28 D(10,9,14,5) 67.0758 calculate D2E/DX2 analytically ! ! D29 D(10,9,14,15) -18.0832 calculate D2E/DX2 analytically ! ! D30 D(10,9,14,16) -164.528 calculate D2E/DX2 analytically ! ! D31 D(11,9,14,5) -92.616 calculate D2E/DX2 analytically ! ! D32 D(11,9,14,15) -177.775 calculate D2E/DX2 analytically ! ! D33 D(11,9,14,16) 35.7802 calculate D2E/DX2 analytically ! ! D34 D(9,11,13,6) 107.3463 calculate D2E/DX2 analytically ! ! D35 D(12,11,13,6) -104.5517 calculate D2E/DX2 analytically ! ! D36 D(5,14,16,3) 4.0667 calculate D2E/DX2 analytically ! ! D37 D(5,14,16,4) -17.1899 calculate D2E/DX2 analytically ! ! D38 D(9,14,16,3) -107.3453 calculate D2E/DX2 analytically ! ! D39 D(9,14,16,4) -128.6019 calculate D2E/DX2 analytically ! ! D40 D(15,14,16,3) 104.5532 calculate D2E/DX2 analytically ! ! D41 D(15,14,16,4) 83.2966 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 0.378148 0.436007 0.047581 2 1 0 0.300383 1.508106 0.092301 3 6 0 0.273627 -0.279645 1.233779 4 1 0 0.413692 0.235519 2.168033 5 1 0 0.593989 -1.304893 1.251349 6 6 0 0.157615 -0.187754 -1.173979 7 1 0 0.209676 0.397370 -2.075445 8 1 0 0.471989 -1.207243 -1.299601 9 6 0 -1.929517 -1.284644 0.093245 10 1 0 -1.851620 -2.356756 0.049098 11 6 0 -1.824855 -0.569485 -1.093120 12 1 0 -1.964521 -1.084836 -2.027282 13 1 0 -2.145643 0.455542 -1.110732 14 6 0 -1.709041 -0.660298 1.314536 15 1 0 -1.760846 -1.244898 2.216362 16 1 0 -2.022504 0.359508 1.439838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.389298 2.121259 0.000000 4 H 2.130205 2.437412 1.076031 0.000000 5 H 2.127529 3.056561 1.074279 1.801579 0.000000 6 C 1.389216 2.121270 2.412302 3.378428 2.705668 7 H 2.130050 2.437434 3.378373 4.251461 3.756722 8 H 2.126964 3.056135 2.705143 3.756254 2.555732 9 C 2.878896 3.573781 2.676693 3.479407 2.776635 10 H 3.573709 4.423815 3.199146 4.042452 2.921101 11 C 2.676833 3.199726 3.146759 4.036613 3.447922 12 H 3.479384 4.042990 4.036354 4.999990 4.164591 13 H 2.776975 2.922024 3.448203 4.165202 4.022952 14 C 2.676456 3.199002 2.020493 2.457019 2.392372 15 H 3.479130 4.042194 2.456881 2.631081 2.545603 16 H 2.776214 2.920777 2.392321 2.545721 3.106734 6 7 8 9 10 6 C 0.000000 7 H 1.075975 0.000000 8 H 1.074230 1.801535 0.000000 9 C 2.676779 3.479732 2.777273 0.000000 10 H 3.199612 4.043246 2.922248 1.075844 0.000000 11 C 2.020506 2.457455 2.392669 1.389197 2.121253 12 H 2.456897 2.631803 2.545798 2.130207 2.437598 13 H 2.392243 2.545895 3.106851 2.127092 3.056252 14 C 3.146491 4.036348 3.448152 1.389234 2.121234 15 H 4.036392 4.999961 4.165209 2.130177 2.437519 16 H 3.447384 4.164286 4.022653 2.127251 3.056378 11 12 13 14 15 11 C 0.000000 12 H 1.075989 0.000000 13 H 1.074195 1.801563 0.000000 14 C 2.412150 3.378350 2.705115 0.000000 15 H 3.378305 4.251543 3.756211 1.075979 0.000000 16 H 2.705175 3.756383 2.555347 1.074227 1.801547 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 1.412340 -0.001008 -0.277778 2 1 0 1.804068 -0.001026 -1.279772 3 6 0 0.977953 1.205399 0.257047 4 1 0 1.302230 2.124862 -0.198228 5 1 0 0.823541 1.277282 1.317738 6 6 0 0.976147 -1.206902 0.256521 7 1 0 1.299406 -2.126598 -0.198873 8 1 0 0.822577 -1.278449 1.317308 9 6 0 -1.412442 0.001128 0.277780 10 1 0 -1.804071 0.001725 1.279811 11 6 0 -0.978135 -1.205420 -0.256530 12 1 0 -1.302135 -2.124765 0.199079 13 1 0 -0.824202 -1.277357 -1.317203 14 6 0 -0.976040 1.206729 -0.257056 15 1 0 -1.298851 2.126776 0.197957 16 1 0 -0.821503 1.277988 -1.317718 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909605 4.0338261 2.4718576 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 231.7647095133 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\dsb113\Year 3 Labs\Transition States\Chair and Boat\(b).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) = -231.619322350 A.U. after 1 cycles NFock= 1 Conv=0.12D-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= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.27D-10 5.51D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.36D-11 8.24D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 4.41D-13 1.70D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.21D-14 3.74D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-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= 6.97D-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= 2.87D-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. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 301 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 -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15032 -1.10056 -1.03226 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74766 -0.65472 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52888 -0.50792 -0.50756 -0.50298 Alpha occ. eigenvalues -- -0.47902 -0.33709 -0.28106 Alpha virt. eigenvalues -- 0.14418 0.20676 0.28002 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32781 0.33095 0.34106 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38457 0.38825 0.41868 0.53032 0.53982 Alpha virt. eigenvalues -- 0.57314 0.57354 0.88005 0.88847 0.89365 Alpha virt. eigenvalues -- 0.93600 0.97943 0.98263 1.06962 1.07134 Alpha virt. eigenvalues -- 1.07492 1.09163 1.12129 1.14691 1.20028 Alpha virt. eigenvalues -- 1.26122 1.28952 1.29575 1.31548 1.33178 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45979 1.48866 1.61262 1.62754 1.67693 Alpha virt. eigenvalues -- 1.77719 1.95838 2.00069 2.28237 2.30821 Alpha virt. eigenvalues -- 2.75438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303825 0.407690 0.438495 -0.044487 -0.049698 0.438393 2 H 0.407690 0.468715 -0.042374 -0.002376 0.002272 -0.042368 3 C 0.438495 -0.042374 5.373187 0.387634 0.397080 -0.112871 4 H -0.044487 -0.002376 0.387634 0.471761 -0.024070 0.003386 5 H -0.049698 0.002272 0.397080 -0.024070 0.474357 0.000558 6 C 0.438393 -0.042368 -0.112871 0.003386 0.000558 5.373196 7 H -0.044491 -0.002380 0.003387 -0.000062 -0.000042 0.387658 8 H -0.049788 0.002276 0.000550 -0.000042 0.001856 0.397100 9 C -0.052672 0.000010 -0.055820 0.001084 -0.006388 -0.055812 10 H 0.000010 0.000004 0.000214 -0.000016 0.000399 0.000218 11 C -0.055792 0.000218 -0.018452 0.000187 0.000461 0.093329 12 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010559 13 H -0.006385 0.000397 0.000460 -0.000011 -0.000005 -0.020999 14 C -0.055846 0.000215 0.093292 -0.010553 -0.020997 -0.018461 15 H 0.001083 -0.000016 -0.010564 -0.000293 -0.000563 0.000187 16 H -0.006394 0.000399 -0.021000 -0.000562 0.000959 0.000461 7 8 9 10 11 12 1 C -0.044491 -0.049788 -0.052672 0.000010 -0.055792 0.001083 2 H -0.002380 0.002276 0.000010 0.000004 0.000218 -0.000016 3 C 0.003387 0.000550 -0.055820 0.000214 -0.018452 0.000187 4 H -0.000062 -0.000042 0.001084 -0.000016 0.000187 0.000000 5 H -0.000042 0.001856 -0.006388 0.000399 0.000461 -0.000011 6 C 0.387658 0.397100 -0.055812 0.000218 0.093329 -0.010559 7 H 0.471759 -0.024069 0.001082 -0.000016 -0.010543 -0.000292 8 H -0.024069 0.474432 -0.006380 0.000397 -0.020979 -0.000563 9 C 0.001082 -0.006380 5.303827 0.407692 0.438445 -0.044472 10 H -0.000016 0.000397 0.407692 0.468707 -0.042362 -0.002377 11 C -0.010543 -0.020979 0.438445 -0.042362 5.373061 0.387654 12 H -0.000292 -0.000563 -0.044472 -0.002377 0.387654 0.471711 13 H -0.000562 0.000958 -0.049764 0.002275 0.397102 -0.024060 14 C 0.000187 0.000460 0.438473 -0.042371 -0.112910 0.003386 15 H 0.000000 -0.000011 -0.044476 -0.002376 0.003387 -0.000062 16 H -0.000011 -0.000005 -0.049739 0.002274 0.000558 -0.000042 13 14 15 16 1 C -0.006385 -0.055846 0.001083 -0.006394 2 H 0.000397 0.000215 -0.000016 0.000399 3 C 0.000460 0.093292 -0.010564 -0.021000 4 H -0.000011 -0.010553 -0.000293 -0.000562 5 H -0.000005 -0.020997 -0.000563 0.000959 6 C -0.020999 -0.018461 0.000187 0.000461 7 H -0.000562 0.000187 0.000000 -0.000011 8 H 0.000958 0.000460 -0.000011 -0.000005 9 C -0.049764 0.438473 -0.044476 -0.049739 10 H 0.002275 -0.042371 -0.002376 0.002274 11 C 0.397102 -0.112910 0.003387 0.000558 12 H -0.024060 0.003386 -0.000062 -0.000042 13 H 0.474377 0.000554 -0.000042 0.001857 14 C 0.000554 5.373210 0.387650 0.397094 15 H -0.000042 0.387650 0.471715 -0.024062 16 H 0.001857 0.397094 -0.024062 0.474376 Mulliken charges: 1 1 C -0.225026 2 H 0.207334 3 C -0.433404 4 H 0.218420 5 H 0.223832 6 C -0.433416 7 H 0.218395 8 H 0.223809 9 C -0.225088 10 H 0.207328 11 C -0.433362 12 H 0.218434 13 H 0.223847 14 C -0.433383 15 H 0.218443 16 H 0.223837 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017692 3 C 0.008848 6 C 0.008789 9 C -0.017760 11 C 0.008919 14 C 0.008896 APT charges: 1 1 C -0.212404 2 H 0.027443 3 C 0.084107 4 H 0.018032 5 H -0.009694 6 C 0.084158 7 H 0.018006 8 H -0.009751 9 C -0.212534 10 H 0.027465 11 C 0.084232 12 H 0.018051 13 H -0.009697 14 C 0.084247 15 H 0.018055 16 H -0.009715 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184961 3 C 0.092445 6 C 0.092412 9 C -0.185069 11 C 0.092586 14 C 0.092586 Electronic spatial extent (au): = 569.8564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= 0.0008 Z= -0.0001 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3762 YY= -35.6424 ZZ= -36.8752 XY= 0.0060 XZ= -2.0243 YZ= 0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4116 YY= 3.3222 ZZ= 2.0894 XY= 0.0060 XZ= -2.0243 YZ= 0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0050 YYY= 0.0034 ZZZ= 0.0004 XYY= 0.0015 XXY= -0.0020 XXZ= 0.0001 XZZ= 0.0009 YZZ= 0.0003 YYZ= 0.0013 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6296 YYYY= -308.1855 ZZZZ= -86.5036 XXXY= 0.0398 XXXZ= -13.2302 YYYX= 0.0105 YYYZ= 0.0088 ZZZX= -2.6528 ZZZY= 0.0040 XXYY= -111.4764 XXZZ= -73.4590 YYZZ= -68.8239 XXYZ= 0.0029 YYXZ= -4.0264 ZZXY= 0.0015 N-N= 2.317647095133D+02 E-N=-1.001870657722D+03 KE= 2.312271564476D+02 Exact polarizability: 64.153 0.007 70.937 -5.798 0.005 49.768 Approx polarizability: 63.858 0.006 69.189 -7.395 0.007 45.881 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 --- -817.8655 -4.7138 -3.6134 -1.9232 -0.0005 -0.0001 Low frequencies --- 0.0004 209.5223 396.0372 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0452612 2.5584200 0.4526694 Diagonal vibrational hyperpolarizability: 0.0103589 -0.0034197 -0.0103960 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 -- -817.8655 209.5223 396.0372 Red. masses -- 9.8881 2.2191 6.7668 Frc consts -- 3.8970 0.0574 0.6253 IR Inten -- 5.8502 1.5783 0.0000 Raman Activ -- 0.0000 0.0000 16.9398 Depolar (P) -- 0.6585 0.3365 0.3838 Depolar (U) -- 0.7941 0.5035 0.5547 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 -0.05 -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 -0.25 -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 -- 419.1997 422.0545 497.1451 Red. masses -- 4.3746 1.9983 1.8039 Frc consts -- 0.4529 0.2097 0.2627 IR Inten -- 0.0019 6.3586 0.0000 Raman Activ -- 17.2168 0.0051 3.8794 Depolar (P) -- 0.7500 0.7497 0.5424 Depolar (U) -- 0.8571 0.8569 0.7033 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 0.01 0.37 0.00 0.25 -0.10 0.00 -0.15 3 6 0.19 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 -0.06 -0.06 0.00 0.09 0.06 7 1 -0.16 0.14 0.04 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 0.01 0.37 0.00 0.25 0.10 0.00 0.15 11 6 -0.20 -0.17 -0.04 -0.04 0.06 -0.06 0.00 0.09 -0.06 12 1 -0.16 -0.14 0.04 0.02 -0.02 -0.16 0.05 -0.04 -0.28 13 1 -0.26 -0.22 -0.05 -0.18 0.24 -0.09 0.02 0.36 -0.08 14 6 0.19 -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 0.25 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.0801 574.7710 876.2280 Red. masses -- 1.5776 2.6368 1.6026 Frc consts -- 0.2592 0.5132 0.7249 IR Inten -- 1.2915 0.0000 171.5419 Raman Activ -- 0.0000 36.2028 0.0134 Depolar (P) -- 0.7284 0.7495 0.7225 Depolar (U) -- 0.8429 0.8568 0.8389 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 0.15 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.35 0.00 -0.18 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 4 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.37 0.03 -0.12 5 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.15 0.03 0.03 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.03 0.01 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.38 -0.03 -0.12 8 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.15 -0.03 0.03 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.14 0.00 0.01 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.31 0.00 -0.17 11 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 12 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.35 0.03 -0.11 13 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 15 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.35 -0.03 -0.11 16 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.13 -0.03 0.03 10 11 12 A A A Frequencies -- 876.7035 905.2368 909.6640 Red. masses -- 1.3916 1.1814 1.1447 Frc consts -- 0.6302 0.5704 0.5581 IR Inten -- 0.2362 30.1960 0.0009 Raman Activ -- 9.7336 0.0000 0.7404 Depolar (P) -- 0.7223 0.6509 0.7500 Depolar (U) -- 0.8388 0.7886 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 2 1 0.40 0.00 0.15 0.00 0.11 0.00 0.00 0.06 0.00 3 6 0.01 0.03 -0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 4 1 0.29 0.02 0.15 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 5 1 -0.13 -0.06 -0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 6 6 0.01 -0.03 -0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 7 1 0.30 -0.02 0.15 0.42 0.02 0.17 0.21 -0.11 0.26 8 1 -0.13 0.06 -0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 9 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 10 1 -0.43 0.00 -0.17 0.00 0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 12 1 -0.32 -0.02 -0.16 -0.42 0.02 -0.17 0.21 0.11 0.25 13 1 0.14 0.06 0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 14 6 -0.01 0.04 0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 15 1 -0.32 0.02 -0.16 0.42 0.02 0.17 -0.21 0.11 -0.25 16 1 0.14 -0.06 0.04 0.18 0.03 0.05 0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.1785 1087.2279 1097.1415 Red. masses -- 1.2972 1.9459 1.2728 Frc consts -- 0.7939 1.3552 0.9027 IR Inten -- 3.4831 0.0000 38.4105 Raman Activ -- 0.0000 36.3760 0.0001 Depolar (P) -- 0.3835 0.1283 0.2056 Depolar (U) -- 0.5544 0.2275 0.3411 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 0.19 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 -0.11 -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 -0.02 -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 -0.18 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 -0.12 -0.14 -0.20 13 1 0.24 0.29 0.10 0.02 -0.09 0.01 0.25 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 0.01 -0.15 0.23 0.14 -0.22 0.28 -0.11 0.14 -0.20 16 1 -0.24 0.29 -0.10 0.02 0.09 0.01 0.24 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.4271 1135.3946 1137.2977 Red. masses -- 1.0524 1.7030 1.0261 Frc consts -- 0.7604 1.2934 0.7820 IR Inten -- 0.0002 4.2708 2.7766 Raman Activ -- 3.5571 0.0000 0.0000 Depolar (P) -- 0.7500 0.6233 0.1528 Depolar (U) -- 0.8571 0.7680 0.2651 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 -0.31 -0.27 0.10 -0.24 -0.12 0.06 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 0.09 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 0.26 0.16 -0.10 -0.32 -0.27 0.10 -0.24 -0.12 0.06 16 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1164.9299 1221.9661 1247.3034 Red. masses -- 1.2573 1.1710 1.2330 Frc consts -- 1.0053 1.0302 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9754 12.5866 7.7129 Depolar (P) -- 0.6643 0.0860 0.7500 Depolar (U) -- 0.7983 0.1583 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 0.00 -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 -0.01 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 0.06 0.09 16 1 0.16 0.00 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.0989 1367.8621 1391.6146 Red. masses -- 1.3424 1.4594 1.8723 Frc consts -- 1.2698 1.6088 2.1364 IR Inten -- 6.1994 2.9359 0.0000 Raman Activ -- 0.0001 0.0002 23.8858 Depolar (P) -- 0.6179 0.1784 0.2105 Depolar (U) -- 0.7639 0.3027 0.3478 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 0.07 0.20 -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 0.19 -0.19 -0.02 -0.19 0.39 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 0.07 -0.20 -0.19 0.02 -0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.8838 1414.4762 1575.2170 Red. masses -- 1.3656 1.9614 1.4005 Frc consts -- 1.6039 2.3121 2.0475 IR Inten -- 0.0011 1.1743 4.9133 Raman Activ -- 26.0908 0.0242 0.0000 Depolar (P) -- 0.7500 0.7495 0.4747 Depolar (U) -- 0.8571 0.8568 0.6438 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 -0.07 -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 0.21 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 0.39 -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 0.05 -0.03 -0.08 -0.02 -0.01 0.02 12 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 13 1 0.07 -0.19 -0.04 0.12 -0.39 -0.05 0.00 -0.14 0.03 14 6 -0.03 -0.05 0.05 0.04 0.02 -0.08 0.02 -0.01 -0.02 15 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 16 1 -0.08 -0.21 0.04 0.12 0.37 -0.04 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9353 1677.7080 1679.4302 Red. masses -- 1.2439 1.4327 1.2232 Frc consts -- 1.8901 2.3760 2.0327 IR Inten -- 0.0000 0.1976 11.5291 Raman Activ -- 18.3218 0.0000 0.0017 Depolar (P) -- 0.7500 0.7484 0.7418 Depolar (U) -- 0.8571 0.8561 0.8518 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 0.32 5 1 0.08 0.26 -0.02 0.11 0.34 -0.03 0.07 0.32 -0.05 6 6 0.00 0.00 0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 7 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 8 1 -0.08 0.26 0.02 -0.11 0.34 0.03 0.07 -0.32 -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 0.29 -0.07 0.15 0.32 13 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 14 6 0.00 0.00 -0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 15 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 16 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.6752 1732.0487 3299.1725 Red. masses -- 1.2186 2.5184 1.0603 Frc consts -- 2.0281 4.4514 6.7998 IR Inten -- 0.0010 0.0000 17.9551 Raman Activ -- 18.7437 3.3331 2.7999 Depolar (P) -- 0.7470 0.7500 0.7156 Depolar (U) -- 0.8552 0.8571 0.8342 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 0.26 3 6 -0.01 0.06 0.03 -0.02 0.11 0.03 -0.01 -0.04 -0.01 4 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 0.14 0.40 -0.21 5 1 -0.07 -0.33 0.05 -0.04 -0.32 0.06 -0.06 0.01 0.34 6 6 -0.01 -0.06 0.03 0.02 0.12 -0.03 0.00 0.02 0.00 7 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 0.08 -0.24 -0.12 8 1 -0.07 0.33 0.05 0.04 -0.32 -0.06 -0.03 -0.01 0.17 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 0.24 11 6 0.01 -0.06 -0.03 0.02 -0.12 -0.03 0.00 -0.02 0.00 12 1 -0.06 0.15 0.32 -0.03 0.02 0.22 0.08 0.23 -0.12 13 1 0.07 0.32 -0.05 0.04 0.32 -0.06 -0.03 0.01 0.17 14 6 0.01 0.06 -0.03 -0.02 -0.12 0.03 -0.01 0.03 -0.01 15 1 -0.06 -0.15 0.32 0.03 0.02 -0.22 0.13 -0.37 -0.19 16 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 -0.05 -0.01 0.31 34 35 36 A A A Frequencies -- 3299.7168 3304.0092 3306.0674 Red. masses -- 1.0590 1.0633 1.0571 Frc consts -- 6.7934 6.8392 6.8076 IR Inten -- 1.0596 0.1146 42.0248 Raman Activ -- 46.0246 148.7973 0.3704 Depolar (P) -- 0.7493 0.2681 0.3913 Depolar (U) -- 0.8567 0.4228 0.5625 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 2 1 0.02 0.00 -0.06 0.14 0.00 -0.35 -0.01 0.00 0.03 3 6 0.00 -0.02 -0.01 0.00 0.03 0.01 0.00 0.03 0.01 4 1 0.08 0.25 -0.13 -0.10 -0.30 0.15 -0.10 -0.28 0.15 5 1 -0.04 0.01 0.26 0.04 -0.01 -0.23 0.05 -0.01 -0.31 6 6 0.00 -0.04 0.02 0.00 -0.03 0.01 0.00 0.03 -0.02 7 1 -0.13 0.39 0.20 -0.10 0.28 0.14 0.11 -0.32 -0.17 8 1 0.06 0.02 -0.37 0.04 0.01 -0.22 -0.06 -0.02 0.34 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 -0.07 -0.15 0.00 0.36 0.01 0.00 -0.02 11 6 0.00 0.04 0.02 0.00 -0.02 -0.01 0.00 0.03 0.02 12 1 -0.13 -0.39 0.20 0.10 0.28 -0.14 -0.11 -0.33 0.17 13 1 0.06 -0.02 -0.37 -0.04 0.01 0.21 0.06 -0.02 -0.35 14 6 0.00 0.02 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 15 1 0.08 -0.23 -0.12 0.11 -0.32 -0.17 0.11 -0.31 -0.16 16 1 -0.04 -0.01 0.24 -0.05 -0.01 0.26 -0.05 -0.01 0.33 37 38 39 A A A Frequencies -- 3316.9397 3319.5214 3372.5491 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0510 7.0353 7.4696 IR Inten -- 26.5506 0.0164 6.2133 Raman Activ -- 0.1443 319.7279 0.1870 Depolar (P) -- 0.1909 0.1415 0.6672 Depolar (U) -- 0.3205 0.2480 0.8004 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 0.59 -0.20 0.00 0.51 0.00 0.00 -0.01 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 4 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.11 0.31 -0.15 5 1 0.04 -0.01 -0.22 0.04 -0.01 -0.25 0.06 -0.03 -0.38 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 0.29 0.14 8 1 0.04 0.01 -0.22 0.04 0.01 -0.26 -0.06 -0.03 0.36 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.23 0.00 0.56 0.21 0.00 -0.53 0.00 0.00 0.00 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 0.04 -0.01 -0.21 -0.04 0.02 0.27 0.06 -0.03 -0.34 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 16 1 0.04 0.01 -0.21 -0.04 -0.02 0.27 -0.06 -0.03 0.36 40 41 42 A A A Frequencies -- 3378.1676 3378.5695 3383.0790 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4937 7.4896 7.4998 IR Inten -- 0.0742 0.0325 43.1830 Raman Activ -- 122.5210 94.9292 0.2397 Depolar (P) -- 0.6486 0.7411 0.7109 Depolar (U) -- 0.7869 0.8513 0.8310 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 -0.06 0.00 0.16 0.01 0.00 -0.03 -0.06 0.00 0.15 3 6 0.02 0.03 -0.05 0.01 0.01 -0.03 0.01 0.02 -0.04 4 1 -0.11 -0.34 0.16 -0.07 -0.20 0.10 -0.08 -0.25 0.12 5 1 -0.07 0.03 0.43 -0.04 0.02 0.28 -0.05 0.03 0.34 6 6 0.01 -0.02 -0.03 -0.01 0.02 0.05 0.01 -0.02 -0.04 7 1 -0.08 0.23 0.11 0.11 -0.33 -0.16 -0.09 0.27 0.13 8 1 -0.05 -0.02 0.27 0.07 0.03 -0.43 -0.06 -0.03 0.37 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 -0.02 -0.03 0.05 -0.01 -0.01 0.03 0.01 0.02 -0.04 12 1 0.11 0.34 -0.16 0.07 0.20 -0.10 -0.10 -0.28 0.14 13 1 0.07 -0.03 -0.43 0.04 -0.02 -0.28 -0.06 0.03 0.39 14 6 -0.01 0.02 0.03 0.02 -0.03 -0.05 0.01 -0.02 -0.04 15 1 0.06 -0.19 -0.09 -0.12 0.35 0.17 -0.09 0.27 0.13 16 1 0.04 0.02 -0.22 -0.07 -0.03 0.46 -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 -- 393.10754 447.40183 730.11535 X 0.99990 0.00041 -0.01381 Y -0.00041 1.00000 0.00001 Z 0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19359 0.11863 Rotational constants (GHZ): 4.59096 4.03383 2.47186 1 imaginary frequencies ignored. Zero-point vibrational energy 400714.6 (Joules/Mol) 95.77309 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.46 569.81 603.13 607.24 715.28 (Kelvin) 759.79 826.97 1260.70 1261.38 1302.43 1308.80 1466.37 1564.28 1578.54 1593.34 1633.58 1636.32 1676.07 1758.13 1794.59 1823.07 1968.05 2002.22 2031.38 2035.11 2266.38 2310.58 2413.84 2416.32 2418.11 2492.03 4746.77 4747.55 4753.73 4756.69 4772.33 4776.04 4852.34 4860.42 4861.00 4867.49 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158928 Thermal correction to Gibbs Free Energy= 0.124118 Sum of electronic and zero-point Energies= -231.466698 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.359 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 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 0.812175D-57 -57.090350 -131.455389 Total V=0 0.129339D+14 13.111728 30.190869 Vib (Bot) 0.216624D-69 -69.664294 -160.407966 Vib (Bot) 1 0.948129D+00 -0.023132 -0.053264 Vib (Bot) 2 0.451351D+00 -0.345485 -0.795510 Vib (Bot) 3 0.419124D+00 -0.377657 -0.869588 Vib (Bot) 4 0.415381D+00 -0.381554 -0.878560 Vib (Bot) 5 0.331431D+00 -0.479607 -1.104337 Vib (Bot) 6 0.303391D+00 -0.517997 -1.192732 Vib (Bot) 7 0.266505D+00 -0.574294 -1.322362 Vib (V=0) 0.344972D+01 0.537784 1.238293 Vib (V=0) 1 0.157189D+01 0.196422 0.452279 Vib (V=0) 2 0.117359D+01 0.069515 0.160064 Vib (V=0) 3 0.115243D+01 0.061615 0.141873 Vib (V=0) 4 0.115003D+01 0.060710 0.139790 Vib (V=0) 5 0.109987D+01 0.041342 0.095194 Vib (V=0) 6 0.108485D+01 0.035369 0.081439 Vib (V=0) 7 0.106659D+01 0.027998 0.064467 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128276D+06 5.108147 11.761942 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044140 -0.000004747 0.000081507 2 1 -0.000006082 0.000001908 0.000003128 3 6 -0.000038559 0.000057285 0.000002473 4 1 0.000012540 -0.000018247 -0.000024633 5 1 0.000002728 0.000038112 -0.000018705 6 6 0.000057929 -0.000005713 0.000014079 7 1 -0.000025367 -0.000006055 -0.000019803 8 1 -0.000044920 -0.000024219 -0.000038296 9 6 -0.000016146 -0.000038733 0.000032491 10 1 -0.000001008 -0.000002704 -0.000001022 11 6 0.000065975 -0.000001482 -0.000055446 12 1 -0.000031580 0.000003985 0.000007043 13 1 -0.000010052 0.000030901 -0.000027215 14 6 0.000023440 -0.000031813 0.000024195 15 1 -0.000021398 0.000000689 0.000007165 16 1 -0.000011640 0.000000831 0.000013039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081507 RMS 0.000029281 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071634 RMS 0.000018732 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 --- -0.09467 0.00640 0.01180 0.01431 0.01577 Eigenvalues --- 0.01852 0.02309 0.02356 0.02603 0.03102 Eigenvalues --- 0.03172 0.03527 0.04337 0.05431 0.06265 Eigenvalues --- 0.07191 0.08346 0.09073 0.09678 0.10514 Eigenvalues --- 0.11174 0.11842 0.12537 0.14006 0.15201 Eigenvalues --- 0.17309 0.18330 0.24360 0.29603 0.33229 Eigenvalues --- 0.36133 0.38756 0.39018 0.39250 0.39310 Eigenvalues --- 0.39440 0.39746 0.40332 0.43131 0.45759 Eigenvalues --- 0.51505 0.54635 Eigenvectors required to have negative eigenvalues: R11 A22 D34 D27 D39 1 0.29485 0.26582 -0.22071 0.19604 -0.18996 R13 R3 R6 D4 R8 1 -0.17963 -0.17917 -0.17848 -0.17081 -0.16872 Angle between quadratic step and forces= 54.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035382 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R2 2.62539 -0.00004 0.00000 -0.00006 -0.00006 2.62534 R3 2.62524 0.00007 0.00000 0.00010 0.00010 2.62534 R4 2.03340 -0.00003 0.00000 -0.00007 -0.00007 2.03333 R5 2.03009 -0.00001 0.00000 -0.00007 -0.00007 2.03002 R6 4.52083 0.00000 0.00000 -0.00013 -0.00013 4.52070 R7 4.81072 0.00001 0.00000 -0.00011 -0.00011 4.81061 R8 4.52093 -0.00002 0.00000 -0.00023 -0.00023 4.52070 R9 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R10 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R11 4.52068 0.00000 0.00000 0.00002 0.00002 4.52070 R12 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R13 2.62520 0.00007 0.00000 0.00014 0.00014 2.62534 R14 2.62527 0.00003 0.00000 0.00007 0.00007 2.62534 R15 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R16 2.02994 0.00003 0.00000 0.00008 0.00008 2.03002 R17 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R18 2.02999 0.00002 0.00000 0.00003 0.00003 2.03002 A1 2.06280 0.00000 0.00000 0.00003 0.00003 2.06283 A2 2.06294 0.00000 0.00000 -0.00011 -0.00011 2.06283 A3 2.10312 0.00000 0.00000 0.00002 0.00002 2.10314 A4 2.07705 0.00002 0.00000 0.00003 0.00003 2.07708 A5 2.07503 -0.00003 0.00000 -0.00029 -0.00029 2.07474 A6 1.57892 0.00003 0.00000 0.00061 0.00061 1.57954 A7 1.98657 0.00000 0.00000 -0.00005 -0.00005 1.98651 A8 2.14098 -0.00001 0.00000 -0.00006 -0.00006 2.14092 A9 0.99586 0.00001 0.00000 0.00004 0.00004 0.99590 A10 2.07699 0.00001 0.00000 0.00009 0.00009 2.07707 A11 2.07429 0.00004 0.00000 0.00045 0.00045 2.07474 A12 1.57965 0.00001 0.00000 -0.00011 -0.00011 1.57954 A13 1.98664 -0.00002 0.00000 -0.00013 -0.00013 1.98651 A14 1.49322 -0.00002 0.00000 -0.00024 -0.00024 1.49297 A15 2.14131 -0.00003 0.00000 -0.00039 -0.00039 2.14092 A16 2.06294 -0.00001 0.00000 -0.00011 -0.00011 2.06283 A17 2.06286 0.00000 0.00000 -0.00003 -0.00003 2.06283 A18 2.10301 0.00000 0.00000 0.00014 0.00014 2.10314 A19 2.07725 -0.00001 0.00000 -0.00018 -0.00018 2.07707 A20 2.07458 0.00002 0.00000 0.00017 0.00017 2.07474 A21 1.98672 -0.00001 0.00000 -0.00021 -0.00021 1.98651 A22 0.99597 -0.00001 0.00000 -0.00007 -0.00007 0.99590 A23 1.57926 0.00000 0.00000 0.00027 0.00027 1.57954 A24 1.49281 0.00002 0.00000 0.00016 0.00016 1.49297 A25 2.14097 -0.00001 0.00000 -0.00005 -0.00005 2.14092 A26 2.07716 0.00000 0.00000 -0.00009 -0.00009 2.07708 A27 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A28 1.98666 -0.00001 0.00000 -0.00015 -0.00015 1.98651 A29 0.99590 0.00001 0.00000 0.00000 0.00000 0.99590 A30 1.27435 0.00000 0.00000 0.00016 0.00016 1.27451 D1 -0.31526 -0.00001 0.00000 -0.00030 -0.00030 -0.31556 D2 -2.87132 0.00002 0.00000 0.00029 0.00029 -2.87103 D3 1.17102 0.00002 0.00000 0.00006 0.00006 1.17108 D4 -3.10261 0.00000 0.00000 -0.00008 -0.00008 -3.10268 D5 0.62452 0.00002 0.00000 0.00051 0.00051 0.62503 D6 -1.61632 0.00002 0.00000 0.00028 0.00028 -1.61604 D7 0.31577 -0.00001 0.00000 -0.00021 -0.00021 0.31556 D8 2.87054 0.00003 0.00000 0.00049 0.00049 2.87103 D9 -1.17122 0.00001 0.00000 0.00014 0.00014 -1.17108 D10 3.10309 -0.00002 0.00000 -0.00041 -0.00041 3.10268 D11 -0.62533 0.00003 0.00000 0.00030 0.00030 -0.62503 D12 1.61610 0.00001 0.00000 -0.00006 -0.00006 1.61604 D13 -1.87331 -0.00001 0.00000 -0.00032 -0.00032 -1.87362 D14 1.82493 0.00000 0.00000 0.00021 0.00021 1.82514 D15 0.07098 0.00000 0.00000 0.00026 0.00026 0.07124 D16 2.02990 -0.00001 0.00000 -0.00049 -0.00049 2.02941 D17 -0.15860 0.00000 0.00000 -0.00058 -0.00058 -0.15918 D18 2.02979 0.00000 0.00000 -0.00039 -0.00039 2.02941 D19 -2.17527 0.00000 0.00000 -0.00050 -0.00050 -2.17578 D20 -0.15860 0.00000 0.00000 -0.00058 -0.00058 -0.15918 D21 -2.02927 0.00000 0.00000 -0.00013 -0.00013 -2.02941 D22 2.17601 -0.00001 0.00000 -0.00024 -0.00024 2.17578 D23 0.15901 0.00003 0.00000 0.00017 0.00017 0.15918 D24 0.31516 0.00002 0.00000 0.00041 0.00041 0.31556 D25 2.87109 0.00001 0.00000 -0.00006 -0.00006 2.87103 D26 3.10229 0.00002 0.00000 0.00040 0.00040 3.10268 D27 -0.62496 0.00001 0.00000 -0.00007 -0.00007 -0.62503 D28 1.17069 0.00002 0.00000 0.00039 0.00039 1.17108 D29 -0.31561 0.00000 0.00000 0.00005 0.00005 -0.31556 D30 -2.87156 0.00001 0.00000 0.00052 0.00052 -2.87104 D31 -1.61645 0.00003 0.00000 0.00042 0.00042 -1.61604 D32 -3.10276 0.00000 0.00000 0.00008 0.00008 -3.10268 D33 0.62448 0.00001 0.00000 0.00055 0.00055 0.62503 D34 1.87355 -0.00001 0.00000 0.00008 0.00008 1.87362 D35 -1.82477 -0.00002 0.00000 -0.00037 -0.00037 -1.82514 D36 0.07098 0.00000 0.00000 0.00026 0.00026 0.07124 D37 -0.30002 0.00000 0.00000 0.00042 0.00042 -0.29960 D38 -1.87353 0.00001 0.00000 -0.00010 -0.00010 -1.87362 D39 -2.24453 0.00001 0.00000 0.00007 0.00007 -2.24446 D40 1.82480 0.00001 0.00000 0.00034 0.00034 1.82514 D41 1.45380 0.00002 0.00000 0.00050 0.00050 1.45430 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001192 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-1.271323D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,16) 2.3923 -DE/DX = 0.0 ! ! R7 R(4,16) 2.5457 -DE/DX = 0.0 ! ! R8 R(5,14) 2.3924 -DE/DX = 0.0 ! ! R9 R(6,7) 1.076 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R11 R(6,13) 2.3922 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3892 -DE/DX = 0.0001 ! ! R14 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R15 R(11,12) 1.076 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R17 R(14,15) 1.076 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1899 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1977 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.006 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8905 -DE/DX = 0.0 ! ! A6 A(1,3,16) 90.4656 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8219 -DE/DX = 0.0 ! ! A8 A(5,3,16) 122.6691 -DE/DX = 0.0 ! ! A9 A(3,5,14) 57.0584 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0027 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8483 -DE/DX = 0.0 ! ! A12 A(1,6,13) 90.5073 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8261 -DE/DX = 0.0 ! ! A14 A(7,6,13) 85.5551 -DE/DX = 0.0 ! ! A15 A(8,6,13) 122.6879 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1978 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1929 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.4933 -DE/DX = 0.0 ! ! A19 A(9,11,12) 119.0179 -DE/DX = 0.0 ! ! A20 A(9,11,13) 118.8645 -DE/DX = 0.0 ! ! A21 A(12,11,13) 113.8306 -DE/DX = 0.0 ! ! A22 A(6,13,11) 57.0648 -DE/DX = 0.0 ! ! A23 A(5,14,9) 90.4852 -DE/DX = 0.0 ! ! A24 A(5,14,15) 85.5318 -DE/DX = 0.0 ! ! A25 A(5,14,16) 122.6683 -DE/DX = 0.0 ! ! A26 A(9,14,15) 119.0127 -DE/DX = 0.0 ! ! A27 A(9,14,16) 118.8739 -DE/DX = 0.0 ! ! A28 A(15,14,16) 113.8272 -DE/DX = 0.0 ! ! A29 A(3,16,14) 57.0606 -DE/DX = 0.0 ! ! A30 A(4,16,14) 73.015 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0632 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5147 -DE/DX = 0.0 ! ! D3 D(2,1,3,16) 67.0946 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7662 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.7824 -DE/DX = 0.0 ! ! D6 D(6,1,3,16) -92.6083 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 18.0925 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 164.4698 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) -67.1058 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.794 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -35.8288 -DE/DX = 0.0 ! ! D12 D(3,1,6,13) 92.5956 -DE/DX = 0.0 ! ! D13 D(1,3,5,14) -107.3325 -DE/DX = 0.0 ! ! D14 D(4,3,5,14) 104.5606 -DE/DX = 0.0 ! ! D15 D(16,3,5,14) 4.0667 -DE/DX = 0.0 ! ! D16 D(1,3,16,14) 116.3047 -DE/DX = 0.0 ! ! D17 D(5,3,16,14) -9.087 -DE/DX = 0.0 ! ! D18 D(3,5,14,9) 116.2986 -DE/DX = 0.0 ! ! D19 D(3,5,14,15) -124.634 -DE/DX = 0.0 ! ! D20 D(3,5,14,16) -9.0869 -DE/DX = 0.0 ! ! D21 D(1,6,13,11) -116.2688 -DE/DX = 0.0 ! ! D22 D(7,6,13,11) 124.6765 -DE/DX = 0.0 ! ! D23 D(8,6,13,11) 9.1108 -DE/DX = 0.0 ! ! D24 D(10,9,11,12) 18.0572 -DE/DX = 0.0 ! ! D25 D(10,9,11,13) 164.5016 -DE/DX = 0.0 ! ! D26 D(14,9,11,12) 177.748 -DE/DX = 0.0 ! ! D27 D(14,9,11,13) -35.8075 -DE/DX = 0.0 ! ! D28 D(10,9,14,5) 67.0758 -DE/DX = 0.0 ! ! D29 D(10,9,14,15) -18.0832 -DE/DX = 0.0 ! ! D30 D(10,9,14,16) -164.528 -DE/DX = 0.0 ! ! D31 D(11,9,14,5) -92.616 -DE/DX = 0.0 ! ! D32 D(11,9,14,15) -177.775 -DE/DX = 0.0 ! ! D33 D(11,9,14,16) 35.7802 -DE/DX = 0.0 ! ! D34 D(9,11,13,6) 107.3463 -DE/DX = 0.0 ! ! D35 D(12,11,13,6) -104.5517 -DE/DX = 0.0 ! ! D36 D(5,14,16,3) 4.0667 -DE/DX = 0.0 ! ! D37 D(5,14,16,4) -17.1899 -DE/DX = 0.0 ! ! D38 D(9,14,16,3) -107.3453 -DE/DX = 0.0 ! ! D39 D(9,14,16,4) -128.6019 -DE/DX = 0.0 ! ! D40 D(15,14,16,3) 104.5532 -DE/DX = 0.0 ! ! D41 D(15,14,16,4) 83.2966 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RHF|3-21G|C6H10|DSB113|04-Mar-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,0.378147746,0.4360068479,0.0475806572|H,0.300 382981,1.5081059322,0.0923007862|C,0.2736272537,-0.27964489,1.23377877 31|H,0.4136922544,0.2355193981,2.1680325478|H,0.5939890552,-1.30489332 58,1.2513492046|C,0.1576147751,-0.1877535867,-1.1739789974|H,0.2096755 864,0.3973704309,-2.075445004|H,0.4719892576,-1.2072430663,-1.29960102 04|C,-1.9295173966,-1.2846441732,0.0932448485|H,-1.8516204808,-2.35675 59712,0.0490983305|C,-1.8248549868,-0.5694852389,-1.0931198364|H,-1.96 45212839,-1.084835555,-2.0272818718|H,-2.1456433712,0.4555417355,-1.11 07323012|C,-1.7090408464,-0.6602975256,1.3145359425|H,-1.7608459915,-1 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WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 04 17:22:16 2016.