Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8456. 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 13-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\ Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\GuessTS.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 -1.74119 2.30954 2.7611 H -2.6203 2.66989 2.25679 C -1.91716 1.57248 3.92464 H -2.89503 1.36587 4.31291 H -1.07612 1.1873 4.47028 C -0.505 2.61201 2.20574 H 0.40659 2.27877 2.66551 H -0.42279 3.18575 1.30367 C -0.40117 -0.15936 2.2715 H 0.52661 -0.50435 2.69248 C -1.56557 -0.38892 2.99228 H -1.54707 -0.89316 3.93837 H -2.52063 -0.06689 2.62133 C -0.35566 0.48627 1.04302 H -1.25027 0.85202 0.57469 H 0.57109 0.63902 0.52584 Add virtual bond connecting atoms C11 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H5 Dist= 4.19D+00. Add virtual bond connecting atoms H12 and H5 Dist= 4.15D+00. Add virtual bond connecting atoms H13 and C3 Dist= 4.12D+00. Add virtual bond connecting atoms H13 and H4 Dist= 4.25D+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(3,11) 2.2 calculate D2E/DX2 analytically ! ! R7 R(3,13) 2.1795 calculate D2E/DX2 analytically ! ! R8 R(4,13) 2.2482 calculate D2E/DX2 analytically ! ! R9 R(5,11) 2.2155 calculate D2E/DX2 analytically ! ! R10 R(5,12) 2.1984 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3885 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0722 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(1,3,11) 95.6162 calculate D2E/DX2 analytically ! ! A7 A(1,3,13) 86.1737 calculate D2E/DX2 analytically ! ! A8 A(4,3,5) 117.4591 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 97.3207 calculate D2E/DX2 analytically ! ! A10 A(5,3,13) 104.5291 calculate D2E/DX2 analytically ! ! A11 A(3,5,12) 92.7921 calculate D2E/DX2 analytically ! ! A12 A(1,6,7) 121.1212 calculate D2E/DX2 analytically ! ! A13 A(1,6,8) 121.4197 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 117.8473 calculate D2E/DX2 analytically ! ! A16 A(10,9,14) 117.8473 calculate D2E/DX2 analytically ! ! A17 A(11,9,14) 124.3054 calculate D2E/DX2 analytically ! ! A18 A(3,11,9) 101.9237 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 92.7561 calculate D2E/DX2 analytically ! ! A20 A(5,11,9) 92.4879 calculate D2E/DX2 analytically ! ! A21 A(5,11,13) 102.3303 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 121.4197 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 121.1212 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 117.4591 calculate D2E/DX2 analytically ! ! A25 A(4,13,11) 94.5486 calculate D2E/DX2 analytically ! ! A26 A(9,14,15) 121.1212 calculate D2E/DX2 analytically ! ! A27 A(9,14,16) 121.4197 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 102.1287 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,13) 75.3256 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,11) -77.8713 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,13) -104.6744 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,12) -110.651 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,12) 69.349 calculate D2E/DX2 analytically ! ! D15 D(13,3,5,12) -16.2958 calculate D2E/DX2 analytically ! ! D16 D(1,3,11,9) 48.1834 calculate D2E/DX2 analytically ! ! D17 D(1,3,11,12) 171.1111 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,9) 170.9185 calculate D2E/DX2 analytically ! ! D19 D(4,3,11,12) -66.1538 calculate D2E/DX2 analytically ! ! D20 D(10,9,11,3) 100.7535 calculate D2E/DX2 analytically ! ! D21 D(10,9,11,5) 73.9834 calculate D2E/DX2 analytically ! ! D22 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D23 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D24 D(14,9,11,3) -79.2465 calculate D2E/DX2 analytically ! ! D25 D(14,9,11,5) -106.0166 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(10,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D29 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D30 D(11,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D31 D(11,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D32 D(5,11,13,4) -16.137 calculate D2E/DX2 analytically ! ! D33 D(9,11,13,4) -116.7326 calculate D2E/DX2 analytically ! ! D34 D(12,11,13,4) 63.2674 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 91 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.741185 2.309536 2.761096 2 1 0 -2.620295 2.669888 2.256793 3 6 0 -1.917163 1.572476 3.924643 4 1 0 -2.895031 1.365868 4.312913 5 1 0 -1.076116 1.187301 4.470281 6 6 0 -0.504999 2.612010 2.205739 7 1 0 0.406595 2.278767 2.665506 8 1 0 -0.422793 3.185755 1.303671 9 6 0 -0.401166 -0.159359 2.271503 10 1 0 0.526611 -0.504350 2.692479 11 6 0 -1.565571 -0.388925 2.992285 12 1 0 -1.547073 -0.893161 3.938367 13 1 0 -2.520625 -0.066889 2.621334 14 6 0 -0.355661 0.486267 1.043023 15 1 0 -1.250272 0.852025 0.574693 16 1 0 0.571086 0.639016 0.525843 --------------------------------------------------------------------- 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 2.150126 3.079300 2.735712 3.801062 2.578166 8 H 2.151745 2.450220 3.421302 4.298778 3.801062 9 C 2.851455 3.595746 2.833791 3.565535 2.665272 10 H 3.614632 4.490950 3.435617 4.222696 2.931041 11 C 2.714033 3.318091 2.200000 2.567260 2.215520 12 H 3.417735 4.083481 2.493294 2.657158 2.198421 13 H 2.504886 2.762747 2.179518 2.248202 2.660490 14 C 2.862824 3.371944 3.452807 4.232527 3.571639 15 H 2.673143 2.830380 3.490839 4.116256 3.913866 16 H 3.624030 4.159994 4.314461 5.184996 4.309581 6 7 8 9 10 6 C 0.000000 7 H 1.073983 0.000000 8 H 1.072226 1.834422 0.000000 9 C 2.774093 2.598494 3.482377 0.000000 10 H 3.318559 2.785834 4.055494 1.075644 0.000000 11 C 3.278578 3.333587 4.115300 1.388549 2.116704 12 H 4.046497 3.936765 4.984293 2.151745 2.450220 13 H 3.378160 3.751356 4.088622 2.150126 3.079300 14 C 2.427549 2.535063 2.712872 1.388549 2.116704 15 H 2.512626 3.025277 2.581168 2.150126 3.079300 16 H 2.805836 2.700741 2.842304 2.151745 2.450220 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 2.735712 3.801062 2.578166 1.073983 0.000000 16 H 3.421302 4.298778 3.801062 1.072226 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 -1.317100 0.434267 -0.309084 2 1 0 -1.713215 0.634170 -1.288952 3 6 0 -1.456122 -0.851334 0.196853 4 1 0 -1.941573 -1.624080 -0.366057 5 1 0 -1.080142 -1.108805 1.169369 6 6 0 -0.700363 1.478784 0.366703 7 1 0 -0.286628 1.337718 1.347704 8 1 0 -0.618485 2.455198 -0.068705 9 6 0 1.339455 -0.400290 0.304940 10 1 0 1.789000 -0.518985 1.274904 11 6 0 0.616167 -1.467993 -0.209778 12 1 0 0.505709 -2.383683 0.337012 13 1 0 0.145458 -1.406590 -1.173158 14 6 0 1.520589 0.810558 -0.350121 15 1 0 1.095062 0.985790 -1.320513 16 1 0 2.089058 1.605318 0.091316 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4961699 3.6050387 2.2954289 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8133503564 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 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=4724433. 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) = -231.577918748 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4700699. 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= 7.22D-02 1.24D-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= 2.57D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 9.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-07 6.86D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-09 6.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.63D-12 4.80D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 300 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 -- -11.17470 -11.17428 -11.16868 -11.16807 -11.16089 Alpha occ. eigenvalues -- -11.16043 -1.08882 -1.03548 -0.94391 -0.87815 Alpha occ. eigenvalues -- -0.76421 -0.74808 -0.65568 -0.64413 -0.60881 Alpha occ. eigenvalues -- -0.58522 -0.53852 -0.52510 -0.50727 -0.49904 Alpha occ. eigenvalues -- -0.46341 -0.31782 -0.26308 Alpha virt. eigenvalues -- 0.11220 0.18971 0.27258 0.28028 0.28800 Alpha virt. eigenvalues -- 0.30185 0.32784 0.34719 0.37025 0.37436 Alpha virt. eigenvalues -- 0.38912 0.39012 0.41460 0.53098 0.55070 Alpha virt. eigenvalues -- 0.58734 0.59420 0.86574 0.89799 0.91739 Alpha virt. eigenvalues -- 0.93094 0.99148 1.02248 1.02547 1.03765 Alpha virt. eigenvalues -- 1.05933 1.07464 1.09646 1.15944 1.17844 Alpha virt. eigenvalues -- 1.21393 1.28790 1.30969 1.31947 1.34564 Alpha virt. eigenvalues -- 1.36494 1.37381 1.40550 1.41507 1.42728 Alpha virt. eigenvalues -- 1.48354 1.55367 1.62426 1.63656 1.72856 Alpha virt. eigenvalues -- 1.74111 1.80661 2.02779 2.16360 2.24414 Alpha virt. eigenvalues -- 2.57658 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.284666 0.403661 0.411825 -0.046824 -0.048737 0.473366 2 H 0.403661 0.454115 -0.040474 -0.001175 0.001807 -0.036740 3 C 0.411825 -0.040474 5.375800 0.392552 0.399401 -0.091825 4 H -0.046824 -0.001175 0.392552 0.458200 -0.019911 0.002266 5 H -0.048737 0.001807 0.399401 -0.019911 0.444864 0.001767 6 C 0.473366 -0.036740 -0.091825 0.002266 0.001767 5.283989 7 H -0.050911 0.001832 0.001179 0.000010 0.001410 0.398988 8 H -0.046961 -0.001336 0.002327 -0.000045 0.000008 0.391460 9 C -0.038776 0.000191 -0.031262 0.000889 -0.004528 -0.031374 10 H 0.000131 0.000002 0.000212 -0.000006 0.000347 0.000122 11 C -0.045653 0.000286 0.067756 -0.006660 -0.018434 -0.016205 12 H 0.001180 -0.000010 -0.008299 -0.000101 -0.001745 0.000120 13 H -0.008399 0.000422 -0.021556 -0.001339 0.001175 0.000503 14 C -0.022976 0.000081 -0.009734 0.000034 0.000272 0.042965 15 H -0.002966 0.000306 0.000103 0.000000 0.000019 -0.006060 16 H 0.000379 -0.000001 0.000015 0.000000 0.000001 -0.000324 7 8 9 10 11 12 1 C -0.050911 -0.046961 -0.038776 0.000131 -0.045653 0.001180 2 H 0.001832 -0.001336 0.000191 0.000002 0.000286 -0.000010 3 C 0.001179 0.002327 -0.031262 0.000212 0.067756 -0.008299 4 H 0.000010 -0.000045 0.000889 -0.000006 -0.006660 -0.000101 5 H 0.001410 0.000008 -0.004528 0.000347 -0.018434 -0.001745 6 C 0.398988 0.391460 -0.031374 0.000122 -0.016205 0.000120 7 H 0.454219 -0.021034 -0.003934 0.000250 0.000265 0.000001 8 H -0.021034 0.459910 0.000361 -0.000002 0.000068 0.000000 9 C -0.003934 0.000361 5.275741 0.403777 0.416339 -0.046822 10 H 0.000250 -0.000002 0.403777 0.453763 -0.039580 -0.001221 11 C 0.000265 0.000068 0.416339 -0.039580 5.383454 0.393588 12 H 0.000001 0.000000 -0.046822 -0.001221 0.393588 0.460440 13 H 0.000032 -0.000001 -0.049498 0.001818 0.402478 -0.019988 14 C -0.006442 -0.001289 0.468914 -0.037482 -0.091066 0.002287 15 H 0.000484 -0.000140 -0.050066 0.001819 0.001234 0.000009 16 H -0.000017 -0.000046 -0.046744 -0.001299 0.002305 -0.000044 13 14 15 16 1 C -0.008399 -0.022976 -0.002966 0.000379 2 H 0.000422 0.000081 0.000306 -0.000001 3 C -0.021556 -0.009734 0.000103 0.000015 4 H -0.001339 0.000034 0.000000 0.000000 5 H 0.001175 0.000272 0.000019 0.000001 6 C 0.000503 0.042965 -0.006060 -0.000324 7 H 0.000032 -0.006442 0.000484 -0.000017 8 H -0.000001 -0.001289 -0.000140 -0.000046 9 C -0.049498 0.468914 -0.050066 -0.046744 10 H 0.001818 -0.037482 0.001819 -0.001299 11 C 0.402478 -0.091066 0.001234 0.002305 12 H -0.019988 0.002287 0.000009 -0.000044 13 H 0.451070 0.001706 0.001418 0.000012 14 C 0.001706 5.272726 0.397224 0.390097 15 H 0.001418 0.397224 0.450785 -0.021081 16 H 0.000012 0.390097 -0.021081 0.458839 Mulliken charges: 1 1 C -0.263005 2 H 0.217033 3 C -0.448020 4 H 0.222112 5 H 0.242284 6 C -0.413016 7 H 0.223668 8 H 0.216720 9 C -0.263209 10 H 0.217350 11 C -0.450174 12 H 0.220604 13 H 0.240148 14 C -0.407316 15 H 0.226912 16 H 0.217908 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045972 3 C 0.016377 6 C 0.027373 9 C -0.045859 11 C 0.010578 14 C 0.037504 APT charges: 1 1 C -0.525789 2 H 0.488121 3 C -0.821564 4 H 0.527305 5 H 0.321966 6 C -0.842252 7 H 0.327755 8 H 0.526168 9 C -0.533548 10 H 0.493627 11 C -0.822977 12 H 0.505756 13 H 0.312581 14 C -0.834461 15 H 0.327202 16 H 0.550110 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.037668 3 C 0.027707 6 C 0.011670 9 C -0.039921 11 C -0.004640 14 C 0.042851 Electronic spatial extent (au): = 599.6854 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0173 Y= 0.0330 Z= 0.0020 Tot= 0.0373 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0004 YY= -36.5583 ZZ= -37.3209 XY= 3.4881 XZ= 3.5808 YZ= -1.4034 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7072 YY= 2.7349 ZZ= 1.9723 XY= 3.4881 XZ= 3.5808 YZ= -1.4034 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9271 YYY= 1.1864 ZZZ= 0.0657 XYY= -0.6663 XXY= 1.0525 XXZ= -0.4072 XZZ= -0.1455 YZZ= -0.0022 YYZ= 0.5253 XYZ= -0.7393 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.0383 YYYY= -315.2466 ZZZZ= -90.0380 XXXY= 18.5415 XXXZ= 19.6934 YYYX= 12.5147 YYYZ= -7.7024 ZZZX= 7.2205 ZZZY= -2.9304 XXYY= -123.3077 XXZZ= -82.5694 YYZZ= -70.3966 XXYZ= -1.5392 YYXZ= 6.8930 ZZXY= 1.7538 N-N= 2.268133503564D+02 E-N=-9.916808760631D+02 KE= 2.310459193583D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 77.675 4.042 77.690 0.631 -0.753 45.793 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 0.022016201 0.042223306 0.009765014 2 1 -0.000335244 -0.000838805 -0.000964311 3 6 0.019310458 -0.034275216 -0.022132430 4 1 0.000743902 0.004974107 0.003279470 5 1 -0.002539432 0.024089265 0.012909866 6 6 -0.022763105 -0.030723964 -0.002340736 7 1 -0.002372125 0.012278739 0.004325394 8 1 0.000093541 0.004076177 0.002914921 9 6 -0.002338138 -0.022945912 -0.034732914 10 1 0.000600564 0.001055544 0.000377440 11 6 -0.008467370 0.037153316 0.009196564 12 1 -0.001328628 -0.008916644 -0.005448079 13 1 0.000774215 -0.027804054 -0.011421530 14 6 -0.005240711 0.014293681 0.040275487 15 1 0.002185446 -0.012335152 -0.005032334 16 1 -0.000339573 -0.002304387 -0.000971823 ------------------------------------------------------------------- Cartesian Forces: Max 0.042223306 RMS 0.016579124 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030592681 RMS 0.007130240 Search for a saddle point. Step number 1 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08764 0.00537 0.01026 0.01183 0.01453 Eigenvalues --- 0.01583 0.01807 0.01991 0.02470 0.02905 Eigenvalues --- 0.03947 0.04015 0.04749 0.05846 0.06895 Eigenvalues --- 0.07161 0.07511 0.12251 0.12327 0.12448 Eigenvalues --- 0.12944 0.14068 0.14420 0.15795 0.15850 Eigenvalues --- 0.21928 0.24571 0.31886 0.32448 0.36521 Eigenvalues --- 0.37193 0.38877 0.39272 0.39908 0.39995 Eigenvalues --- 0.40144 0.40391 0.40616 0.48114 0.52888 Eigenvalues --- 0.54722 0.61602 Eigenvectors required to have negative eigenvalues: R6 D33 D30 D26 D13 1 0.31567 0.25218 -0.23824 0.23700 0.22612 D11 D5 R14 D25 D10 1 -0.20395 0.19301 -0.18559 0.18388 0.17971 RFO step: Lambda0=2.047337202D-03 Lambda=-3.29188922D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.764 Iteration 1 RMS(Cart)= 0.04684299 RMS(Int)= 0.00388183 Iteration 2 RMS(Cart)= 0.00407583 RMS(Int)= 0.00196981 Iteration 3 RMS(Cart)= 0.00003657 RMS(Int)= 0.00196956 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00196956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 0.00045 0.00000 0.00048 0.00048 2.03315 R2 2.62398 0.00243 0.00000 -0.01298 -0.01298 2.61100 R3 2.62398 -0.02738 0.00000 -0.02438 -0.02438 2.59960 R4 2.02621 -0.00046 0.00000 0.00078 -0.00011 2.02610 R5 2.02953 -0.00674 0.00000 -0.01260 -0.01199 2.01754 R6 4.15740 -0.00069 0.00000 -0.05859 -0.05849 4.09891 R7 4.11869 0.01111 0.00000 0.13125 0.13027 4.24896 R8 4.24849 0.00245 0.00000 0.09543 0.09651 4.34499 R9 4.18673 0.00645 0.00000 0.09026 0.08977 4.27649 R10 4.15441 0.00571 0.00000 0.12876 0.12907 4.28349 R11 2.02953 -0.00397 0.00000 -0.00551 -0.00551 2.02403 R12 2.02621 -0.00026 0.00000 -0.00027 -0.00027 2.02594 R13 2.03267 0.00033 0.00000 -0.00041 -0.00041 2.03226 R14 2.62398 -0.00794 0.00000 -0.01741 -0.01741 2.60657 R15 2.62398 -0.03059 0.00000 -0.02549 -0.02549 2.59849 R16 2.02621 -0.00396 0.00000 -0.00108 -0.00140 2.02481 R17 2.02953 -0.00840 0.00000 -0.01338 -0.01282 2.01671 R18 2.02953 -0.00383 0.00000 -0.00566 -0.00566 2.02388 R19 2.02621 -0.00015 0.00000 -0.00024 -0.00024 2.02598 A1 2.05682 -0.00113 0.00000 0.00128 -0.00003 2.05679 A2 2.05682 -0.00139 0.00000 0.00557 0.00425 2.06107 A3 2.16954 0.00252 0.00000 -0.00686 -0.00817 2.16137 A4 2.11917 -0.00453 0.00000 -0.01231 -0.01367 2.10550 A5 2.11396 0.00711 0.00000 0.01763 0.01495 2.12892 A6 1.66882 0.01420 0.00000 0.04361 0.04274 1.71156 A7 1.50401 0.01289 0.00000 0.04640 0.04553 1.54955 A8 2.05005 -0.00258 0.00000 -0.00532 -0.00783 2.04221 A9 1.69857 -0.00533 0.00000 -0.00941 -0.00970 1.68886 A10 1.82438 0.00158 0.00000 0.06505 0.06382 1.88820 A11 1.61953 -0.00197 0.00000 -0.06817 -0.06693 1.55260 A12 2.11396 0.00144 0.00000 -0.00131 -0.00782 2.10614 A13 2.11917 -0.00079 0.00000 0.00045 -0.00606 2.11311 A14 2.05005 -0.00065 0.00000 0.00086 -0.00579 2.04425 A15 2.05682 0.00344 0.00000 0.01049 0.00867 2.06550 A16 2.05682 0.00268 0.00000 0.01410 0.01227 2.06909 A17 2.16954 -0.00612 0.00000 -0.02459 -0.02641 2.14313 A18 1.77890 0.00216 0.00000 -0.02203 -0.02399 1.75491 A19 1.61890 0.00053 0.00000 0.02343 0.02446 1.64335 A20 1.61422 0.00295 0.00000 -0.02042 -0.02077 1.59345 A21 1.78600 0.00461 0.00000 0.08641 0.08614 1.87214 A22 2.11917 -0.00310 0.00000 -0.00820 -0.00895 2.11022 A23 2.11396 0.00173 0.00000 0.01144 0.01042 2.12438 A24 2.05005 0.00137 0.00000 -0.00324 -0.00644 2.04361 A25 1.65018 -0.00462 0.00000 -0.08429 -0.08415 1.56603 A26 2.11396 0.00132 0.00000 -0.00327 -0.00929 2.10467 A27 2.11917 -0.00083 0.00000 0.00522 -0.00079 2.11838 A28 2.05005 -0.00049 0.00000 -0.00195 -0.00809 2.04196 D1 0.00000 -0.00706 0.00000 -0.05437 -0.05393 -0.05393 D2 -3.14159 0.00819 0.00000 0.07167 0.07249 -3.06910 D3 1.78248 -0.00531 0.00000 -0.04029 -0.04155 1.74093 D4 1.31468 -0.00212 0.00000 -0.03424 -0.03403 1.28065 D5 3.14159 -0.00453 0.00000 0.04321 0.04354 -3.09805 D6 0.00000 0.01071 0.00000 0.16925 0.16996 0.16996 D7 -1.35911 -0.00278 0.00000 0.05728 0.05592 -1.30319 D8 -1.82691 0.00041 0.00000 0.06333 0.06343 -1.76348 D9 3.14159 -0.00966 0.00000 -0.10938 -0.10873 3.03286 D10 0.00000 0.00559 0.00000 0.10976 0.10922 0.10922 D11 0.00000 -0.01219 0.00000 -0.20696 -0.20642 -0.20642 D12 3.14159 0.00306 0.00000 0.01218 0.01153 -3.13006 D13 -1.93122 -0.01540 0.00000 -0.07820 -0.07913 -2.01036 D14 1.21037 -0.00074 0.00000 0.04301 0.04293 1.25330 D15 -0.28442 0.00333 0.00000 0.02389 0.02455 -0.25986 D16 0.84096 0.00346 0.00000 0.01298 0.01390 0.85486 D17 2.98645 0.00081 0.00000 0.00679 0.00654 2.99299 D18 2.98309 0.00081 0.00000 0.00787 0.00719 2.99028 D19 -1.15460 -0.00185 0.00000 0.00168 -0.00018 -1.15478 D20 1.75848 -0.00410 0.00000 -0.03912 -0.03932 1.71916 D21 1.29125 -0.00235 0.00000 -0.03249 -0.03218 1.25907 D22 0.00000 -0.00515 0.00000 -0.05036 -0.05037 -0.05037 D23 3.14159 0.00540 0.00000 0.05961 0.05977 -3.08182 D24 -1.38311 0.00085 0.00000 0.07488 0.07455 -1.30856 D25 -1.85034 0.00260 0.00000 0.08151 0.08169 -1.76865 D26 3.14159 -0.00020 0.00000 0.06365 0.06350 -3.07809 D27 0.00000 0.01035 0.00000 0.17361 0.17364 0.17364 D28 3.14159 -0.00875 0.00000 -0.10669 -0.10612 3.03548 D29 0.00000 0.00465 0.00000 0.10416 0.10367 0.10367 D30 0.00000 -0.01369 0.00000 -0.22069 -0.22021 -0.22021 D31 3.14159 -0.00030 0.00000 -0.00985 -0.01042 3.13117 D32 -0.28164 0.00155 0.00000 0.02592 0.02546 -0.25618 D33 -2.03737 -0.00563 0.00000 -0.00970 -0.01141 -2.04877 D34 1.10422 0.00451 0.00000 0.09606 0.09473 1.19895 Item Value Threshold Converged? Maximum Force 0.030593 0.000450 NO RMS Force 0.007130 0.000300 NO Maximum Displacement 0.157910 0.001800 NO RMS Displacement 0.048264 0.001200 NO Predicted change in Energy=-2.004414D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.710192 2.321950 2.754664 2 1 0 -2.593574 2.677454 2.253859 3 6 0 -1.877466 1.553139 3.890439 4 1 0 -2.857202 1.363718 4.282585 5 1 0 -1.048472 1.220734 4.475354 6 6 0 -0.490298 2.565518 2.167342 7 1 0 0.419747 2.319211 2.675615 8 1 0 -0.410472 3.178230 1.291229 9 6 0 -0.420192 -0.172916 2.278020 10 1 0 0.510324 -0.491768 2.712783 11 6 0 -1.583586 -0.395731 2.984729 12 1 0 -1.567425 -0.915202 3.921727 13 1 0 -2.540735 -0.150452 2.581471 14 6 0 -0.385654 0.551389 1.109698 15 1 0 -1.291870 0.802304 0.597025 16 1 0 0.533409 0.718647 0.583630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075896 0.000000 3 C 1.381679 2.110756 0.000000 4 H 2.137377 2.431281 1.072167 0.000000 5 H 2.147400 3.073176 1.067637 1.824585 0.000000 6 C 1.375650 2.108028 2.432737 3.394231 2.728904 7 H 2.131407 3.063710 2.709215 3.772759 2.569315 8 H 2.136383 2.437902 3.398366 4.269327 3.791766 9 C 2.848797 3.584520 2.775393 3.509778 2.676802 10 H 3.584613 4.459682 3.357091 4.152991 2.910183 11 C 2.730338 3.316431 2.169048 2.530254 2.263022 12 H 3.444063 4.091692 2.487933 2.643335 2.266724 13 H 2.613918 2.847310 2.248454 2.299271 2.773768 14 C 2.755939 3.271723 3.310820 4.103126 3.494995 15 H 2.672025 2.820589 3.428302 4.043365 3.908422 16 H 3.509660 4.050261 4.176563 5.059113 4.230834 6 7 8 9 10 6 C 0.000000 7 H 1.071070 0.000000 8 H 1.072084 1.828580 0.000000 9 C 2.741566 2.659751 3.493428 0.000000 10 H 3.262782 2.812684 4.041976 1.075428 0.000000 11 C 3.260735 3.388186 4.125208 1.379337 2.113679 12 H 4.043943 3.995381 5.001425 2.137499 2.440877 13 H 3.428160 3.856494 4.157267 2.142263 3.072897 14 C 2.277340 2.495188 2.633224 1.375059 2.112069 15 H 2.493458 3.090497 2.627509 2.129935 3.065772 16 H 2.639517 2.636499 2.727848 2.138972 2.449272 11 12 13 14 15 11 C 0.000000 12 H 1.071483 0.000000 13 H 1.067198 1.824407 0.000000 14 C 2.418227 3.384520 2.702420 0.000000 15 H 2.687288 3.752252 2.530896 1.070990 0.000000 16 H 3.389511 4.269175 3.767899 1.072100 1.827244 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 -1.374706 0.187514 -0.295747 2 1 0 -1.796829 0.290095 -1.280044 3 6 0 -1.218393 -1.088890 0.209622 4 1 0 -1.555842 -1.941584 -0.345879 5 1 0 -0.867724 -1.264860 1.202554 6 6 0 -0.922821 1.322475 0.336769 7 1 0 -0.587117 1.284641 1.353165 8 1 0 -1.077580 2.293213 -0.091110 9 6 0 1.390964 -0.147628 0.299563 10 1 0 1.824108 -0.161862 1.283803 11 6 0 0.895276 -1.327540 -0.214898 12 1 0 0.981117 -2.245223 0.331514 13 1 0 0.503163 -1.386712 -1.205684 14 6 0 1.238096 1.063312 -0.333717 15 1 0 0.901525 1.108499 -1.349443 16 1 0 1.624686 1.968339 0.091576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5444820 3.7681390 2.3696187 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 229.1784392017 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= 1.00D-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\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\GuessTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995215 0.003413 -0.001092 -0.097642 Ang= 11.21 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=4724544. 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) = -231.597765850 A.U. after 13 cycles NFock= 13 Conv=0.19D-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 0.003091821 0.026981541 0.014150706 2 1 -0.000212547 -0.001120489 -0.000913429 3 6 0.009038452 -0.023724021 -0.017130285 4 1 0.000460751 0.004451813 0.004015295 5 1 0.000940316 0.017903194 0.011101868 6 6 -0.006209122 -0.021613956 -0.007242722 7 1 0.000007718 0.007896604 0.002425530 8 1 0.000657920 0.002471456 0.001403951 9 6 -0.001731706 -0.021780441 -0.015541045 10 1 0.000315795 0.001082722 0.000553143 11 6 -0.003375082 0.026762595 0.010536701 12 1 -0.001747668 -0.007858760 -0.003534466 13 1 -0.002056864 -0.019529068 -0.010415666 14 6 -0.000409848 0.017161544 0.016934336 15 1 0.001422327 -0.006718669 -0.004561696 16 1 -0.000192263 -0.002366066 -0.001782223 ------------------------------------------------------------------- Cartesian Forces: Max 0.026981541 RMS 0.010975766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009054989 RMS 0.003227765 Search for a saddle point. Step number 2 out of a maximum of 91 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 --- -0.08850 0.00526 0.01024 0.01172 0.01471 Eigenvalues --- 0.01581 0.01806 0.01987 0.02469 0.02894 Eigenvalues --- 0.03929 0.04046 0.04719 0.05810 0.06903 Eigenvalues --- 0.07125 0.07491 0.12239 0.12321 0.12412 Eigenvalues --- 0.12928 0.14014 0.14432 0.15765 0.15812 Eigenvalues --- 0.21877 0.24688 0.31861 0.32379 0.36521 Eigenvalues --- 0.37188 0.38854 0.39273 0.39907 0.39995 Eigenvalues --- 0.40130 0.40391 0.40620 0.48111 0.52836 Eigenvalues --- 0.54893 0.61640 Eigenvectors required to have negative eigenvalues: R6 D33 D30 D26 D13 1 0.30925 0.25212 -0.24370 0.23727 0.22412 D11 D5 D25 R14 D10 1 -0.21044 0.19340 0.18598 -0.18505 0.18182 RFO step: Lambda0=1.575982416D-05 Lambda=-2.08361631D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.643 Iteration 1 RMS(Cart)= 0.03133284 RMS(Int)= 0.00182922 Iteration 2 RMS(Cart)= 0.00196205 RMS(Int)= 0.00126215 Iteration 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.00126215 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03315 0.00023 0.00000 -0.00050 -0.00050 2.03265 R2 2.61100 -0.00027 0.00000 -0.00209 -0.00209 2.60891 R3 2.59960 -0.00545 0.00000 0.00246 0.00246 2.60206 R4 2.02610 0.00007 0.00000 -0.00030 -0.00107 2.02503 R5 2.01754 -0.00151 0.00000 -0.00100 -0.00037 2.01717 R6 4.09891 -0.00245 0.00000 -0.10121 -0.10178 3.99712 R7 4.24896 0.00622 0.00000 0.09352 0.09288 4.34184 R8 4.34499 0.00368 0.00000 0.10368 0.10438 4.44938 R9 4.27649 0.00433 0.00000 0.07400 0.07377 4.35026 R10 4.28349 0.00512 0.00000 0.13039 0.13093 4.41442 R11 2.02403 -0.00066 0.00000 0.00026 0.00026 2.02429 R12 2.02594 0.00031 0.00000 0.00131 0.00131 2.02726 R13 2.03226 0.00018 0.00000 -0.00002 -0.00002 2.03224 R14 2.60657 -0.00029 0.00000 0.00052 0.00052 2.60709 R15 2.59849 -0.00472 0.00000 0.00399 0.00399 2.60248 R16 2.02481 -0.00070 0.00000 0.00049 0.00014 2.02495 R17 2.01671 -0.00183 0.00000 -0.00057 0.00022 2.01693 R18 2.02388 -0.00059 0.00000 0.00030 0.00030 2.02418 R19 2.02598 0.00034 0.00000 0.00124 0.00124 2.02722 A1 2.05679 0.00008 0.00000 0.00401 0.00294 2.05974 A2 2.06107 0.00017 0.00000 0.00523 0.00414 2.06521 A3 2.16137 -0.00056 0.00000 -0.01629 -0.01736 2.14401 A4 2.10550 -0.00211 0.00000 -0.00702 -0.00875 2.09676 A5 2.12892 0.00231 0.00000 -0.00338 -0.00635 2.12257 A6 1.71156 0.00471 0.00000 0.02681 0.02631 1.73787 A7 1.54955 0.00422 0.00000 0.01989 0.01990 1.56945 A8 2.04221 -0.00105 0.00000 -0.00397 -0.00724 2.03498 A9 1.68886 -0.00129 0.00000 0.00471 0.00444 1.69330 A10 1.88820 0.00267 0.00000 0.08359 0.08294 1.97113 A11 1.55260 -0.00277 0.00000 -0.08928 -0.08812 1.46448 A12 2.10614 0.00035 0.00000 -0.00833 -0.01101 2.09513 A13 2.11311 -0.00070 0.00000 -0.00638 -0.00906 2.10405 A14 2.04425 -0.00134 0.00000 -0.01076 -0.01360 2.03065 A15 2.06550 -0.00022 0.00000 -0.00099 -0.00192 2.06358 A16 2.06909 -0.00033 0.00000 -0.00018 -0.00113 2.06796 A17 2.14313 0.00016 0.00000 -0.00662 -0.00755 2.13558 A18 1.75491 0.00097 0.00000 0.00354 0.00208 1.75699 A19 1.64335 0.00083 0.00000 0.02524 0.02575 1.66910 A20 1.59345 0.00094 0.00000 -0.00640 -0.00650 1.58696 A21 1.87214 0.00388 0.00000 0.09407 0.09376 1.96589 A22 2.11022 -0.00185 0.00000 -0.00906 -0.01072 2.09950 A23 2.12438 0.00134 0.00000 0.00128 -0.00161 2.12277 A24 2.04361 -0.00015 0.00000 -0.00535 -0.00950 2.03411 A25 1.56603 -0.00381 0.00000 -0.09692 -0.09619 1.46984 A26 2.10467 0.00045 0.00000 -0.00678 -0.00959 2.09509 A27 2.11838 -0.00093 0.00000 -0.00907 -0.01187 2.10651 A28 2.04196 -0.00116 0.00000 -0.00910 -0.01207 2.02989 D1 -0.05393 -0.00359 0.00000 -0.06193 -0.06168 -0.11561 D2 -3.06910 0.00469 0.00000 0.07644 0.07651 -2.99259 D3 1.74093 -0.00271 0.00000 -0.04112 -0.04215 1.69878 D4 1.28065 -0.00178 0.00000 -0.03612 -0.03526 1.24539 D5 -3.09805 0.00022 0.00000 0.02434 0.02452 -3.07354 D6 0.16996 0.00851 0.00000 0.16271 0.16271 0.33267 D7 -1.30319 0.00111 0.00000 0.04515 0.04405 -1.25914 D8 -1.76348 0.00203 0.00000 0.05016 0.05094 -1.71254 D9 3.03286 -0.00510 0.00000 -0.06397 -0.06356 2.96930 D10 0.10922 0.00430 0.00000 0.07651 0.07608 0.18530 D11 -0.20642 -0.00893 0.00000 -0.15051 -0.15008 -0.35650 D12 -3.13006 0.00047 0.00000 -0.01003 -0.01044 -3.14050 D13 -2.01036 -0.00659 0.00000 -0.08013 -0.08031 -2.09066 D14 1.25330 0.00150 0.00000 0.05369 0.05336 1.30666 D15 -0.25986 0.00162 0.00000 0.00147 0.00175 -0.25811 D16 0.85486 0.00247 0.00000 0.02362 0.02487 0.87973 D17 2.99299 0.00097 0.00000 0.02169 0.02129 3.01428 D18 2.99028 0.00106 0.00000 0.02367 0.02327 3.01355 D19 -1.15478 -0.00044 0.00000 0.02173 0.01968 -1.13509 D20 1.71916 -0.00214 0.00000 -0.03358 -0.03435 1.68481 D21 1.25907 -0.00151 0.00000 -0.02765 -0.02700 1.23207 D22 -0.05037 -0.00321 0.00000 -0.06350 -0.06329 -0.11366 D23 -3.08182 0.00415 0.00000 0.08175 0.08180 -3.00002 D24 -1.30856 0.00190 0.00000 0.04729 0.04646 -1.26210 D25 -1.76865 0.00253 0.00000 0.05322 0.05380 -1.71484 D26 -3.07809 0.00084 0.00000 0.01737 0.01751 -3.06058 D27 0.17364 0.00819 0.00000 0.16262 0.16260 0.33625 D28 3.03548 -0.00501 0.00000 -0.06288 -0.06247 2.97301 D29 0.10367 0.00447 0.00000 0.08054 0.08010 0.18377 D30 -0.22021 -0.00905 0.00000 -0.14396 -0.14352 -0.36373 D31 3.13117 0.00043 0.00000 -0.00054 -0.00095 3.13022 D32 -0.25618 0.00119 0.00000 0.00263 0.00209 -0.25409 D33 -2.04877 -0.00334 0.00000 -0.05608 -0.05717 -2.10595 D34 1.19895 0.00385 0.00000 0.08414 0.08286 1.28181 Item Value Threshold Converged? Maximum Force 0.009055 0.000450 NO RMS Force 0.003228 0.000300 NO Maximum Displacement 0.095637 0.001800 NO RMS Displacement 0.032100 0.001200 NO Predicted change in Energy=-1.182560D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.703371 2.327043 2.762350 2 1 0 -2.594124 2.671693 2.267619 3 6 0 -1.849514 1.528109 3.878742 4 1 0 -2.822698 1.354445 4.292366 5 1 0 -1.015951 1.264610 4.491252 6 6 0 -0.491649 2.524656 2.138913 7 1 0 0.420648 2.339215 2.668824 8 1 0 -0.419961 3.154458 1.273428 9 6 0 -0.437187 -0.175370 2.278349 10 1 0 0.488185 -0.490048 2.726881 11 6 0 -1.605474 -0.373348 2.984920 12 1 0 -1.594075 -0.921625 3.905514 13 1 0 -2.562141 -0.201061 2.544161 14 6 0 -0.385733 0.600203 1.141492 15 1 0 -1.280340 0.798663 0.586829 16 1 0 0.539726 0.744582 0.618530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075632 0.000000 3 C 1.380574 2.111385 0.000000 4 H 2.130678 2.426311 1.071602 0.000000 5 H 2.142524 3.068395 1.067439 1.819879 0.000000 6 C 1.376951 2.111536 2.421551 3.382387 2.719578 7 H 2.126112 3.059470 2.697301 3.758318 2.557310 8 H 2.132756 2.438948 3.387669 4.257603 3.779037 9 C 2.845971 3.571871 2.730891 3.476674 2.702859 10 H 3.569339 4.439387 3.296146 4.100591 2.907620 11 C 2.711316 3.280888 2.115186 2.485220 2.302060 12 H 3.445666 4.073663 2.463161 2.615276 2.336010 13 H 2.678881 2.886210 2.297601 2.354509 2.886183 14 C 2.710227 3.230515 3.239785 4.054095 3.472679 15 H 2.692174 2.838896 3.419466 4.052009 3.941006 16 H 3.483050 4.031659 4.117204 5.017460 4.205774 6 7 8 9 10 6 C 0.000000 7 H 1.071206 0.000000 8 H 1.072778 1.821641 0.000000 9 C 2.704173 2.685422 3.478207 0.000000 10 H 3.224008 2.830664 4.027367 1.075415 0.000000 11 C 3.217882 3.400454 4.096348 1.379613 2.112727 12 H 4.026547 4.027603 4.992082 2.131420 2.431304 13 H 3.446838 3.919894 4.178900 2.141669 3.069428 14 C 2.170158 2.450950 2.557890 1.377173 2.113253 15 H 2.451541 3.098607 2.600278 2.126238 3.060765 16 H 2.558117 2.600142 2.675331 2.134402 2.443791 11 12 13 14 15 11 C 0.000000 12 H 1.071555 0.000000 13 H 1.067315 1.819243 0.000000 14 C 2.415325 3.378737 2.710397 0.000000 15 H 2.688896 3.751199 2.544329 1.071148 0.000000 16 H 3.384000 4.258358 3.771455 1.072758 1.821145 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 -1.385934 0.116346 -0.287874 2 1 0 -1.805874 0.181963 -1.275967 3 6 0 -1.125082 -1.139101 0.223785 4 1 0 -1.436416 -2.013602 -0.311613 5 1 0 -0.836417 -1.279545 1.241809 6 6 0 -0.943865 1.274033 0.312400 7 1 0 -0.668900 1.270075 1.347707 8 1 0 -1.168849 2.231117 -0.116815 9 6 0 1.393553 -0.085564 0.289395 10 1 0 1.814756 -0.086162 1.278892 11 6 0 0.936807 -1.280905 -0.226235 12 1 0 1.098096 -2.196334 0.306876 13 1 0 0.627547 -1.369695 -1.243897 14 6 0 1.129407 1.125226 -0.311289 15 1 0 0.857506 1.162135 -1.346695 16 1 0 1.489230 2.039842 0.118612 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5664623 3.8953085 2.4201576 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 230.5923879668 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\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\GuessTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999678 0.000696 -0.001112 -0.025344 Ang= 2.91 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=4724575. 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) = -231.609216562 A.U. after 12 cycles NFock= 12 Conv=0.61D-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 -0.001042004 0.018211410 0.011604405 2 1 -0.000159293 -0.001043117 -0.000960788 3 6 0.005409224 -0.015836332 -0.012482340 4 1 -0.000271999 0.003746340 0.004360985 5 1 0.000990443 0.012525843 0.008160270 6 6 -0.001666626 -0.014845543 -0.006357065 7 1 0.000601208 0.005550884 0.001291077 8 1 0.000706078 0.001884798 0.000807271 9 6 -0.001247842 -0.017658653 -0.008585849 10 1 0.000338236 0.001042725 0.000574270 11 6 -0.000953241 0.018792975 0.006957415 12 1 -0.001690012 -0.006592319 -0.002319761 13 1 -0.001492400 -0.013272029 -0.007681045 14 6 -0.000527769 0.013290669 0.009955396 15 1 0.001077781 -0.004203730 -0.003688855 16 1 -0.000071784 -0.001593923 -0.001635389 ------------------------------------------------------------------- Cartesian Forces: Max 0.018792975 RMS 0.007716189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006270191 RMS 0.002144081 Search for a saddle point. Step number 3 out of a maximum of 91 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 --- -0.08779 0.00593 0.01028 0.01309 0.01522 Eigenvalues --- 0.01588 0.01809 0.01976 0.02480 0.02885 Eigenvalues --- 0.03919 0.04041 0.04683 0.05738 0.06845 Eigenvalues --- 0.07012 0.07417 0.12174 0.12284 0.12356 Eigenvalues --- 0.12881 0.13866 0.14342 0.15697 0.15728 Eigenvalues --- 0.21817 0.24621 0.31787 0.32142 0.36539 Eigenvalues --- 0.37167 0.38766 0.39273 0.39905 0.39993 Eigenvalues --- 0.40073 0.40391 0.40608 0.48102 0.52710 Eigenvalues --- 0.55033 0.61624 Eigenvectors required to have negative eigenvalues: R6 D30 D33 D26 D13 1 -0.30320 0.25007 -0.24983 -0.23652 -0.21881 D11 D5 D25 D24 R14 1 0.21705 -0.19366 -0.18834 -0.18599 0.18481 RFO step: Lambda0=4.169207917D-05 Lambda=-1.25616764D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.02782377 RMS(Int)= 0.00162665 Iteration 2 RMS(Cart)= 0.00148489 RMS(Int)= 0.00115459 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00115459 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00115459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03265 0.00024 0.00000 -0.00023 -0.00023 2.03241 R2 2.60891 0.00032 0.00000 0.00568 0.00568 2.61459 R3 2.60206 0.00055 0.00000 0.00735 0.00735 2.60941 R4 2.02503 0.00074 0.00000 0.00215 0.00162 2.02665 R5 2.01717 0.00000 0.00000 0.00296 0.00351 2.02068 R6 3.99712 -0.00142 0.00000 -0.10355 -0.10416 3.89297 R7 4.34184 0.00386 0.00000 0.07325 0.07281 4.41464 R8 4.44938 0.00352 0.00000 0.12012 0.12071 4.57008 R9 4.35026 0.00306 0.00000 0.06474 0.06453 4.41480 R10 4.41442 0.00424 0.00000 0.13888 0.13930 4.55372 R11 2.02429 0.00019 0.00000 0.00226 0.00226 2.02654 R12 2.02726 0.00050 0.00000 0.00257 0.00257 2.02983 R13 2.03224 0.00023 0.00000 0.00014 0.00014 2.03238 R14 2.60709 0.00006 0.00000 0.00698 0.00698 2.61407 R15 2.60248 0.00041 0.00000 0.00734 0.00734 2.60982 R16 2.02495 0.00023 0.00000 0.00203 0.00171 2.02665 R17 2.01693 -0.00020 0.00000 0.00313 0.00375 2.02069 R18 2.02418 0.00023 0.00000 0.00231 0.00231 2.02649 R19 2.02722 0.00052 0.00000 0.00257 0.00257 2.02978 A1 2.05974 0.00018 0.00000 0.00278 0.00183 2.06157 A2 2.06521 0.00012 0.00000 0.00243 0.00147 2.06668 A3 2.14401 -0.00077 0.00000 -0.01769 -0.01862 2.12538 A4 2.09676 -0.00121 0.00000 -0.00810 -0.01021 2.08654 A5 2.12257 0.00095 0.00000 -0.01260 -0.01578 2.10679 A6 1.73787 0.00262 0.00000 0.02475 0.02436 1.76223 A7 1.56945 0.00226 0.00000 0.01364 0.01396 1.58341 A8 2.03498 -0.00093 0.00000 -0.01143 -0.01521 2.01977 A9 1.69330 -0.00030 0.00000 0.01659 0.01651 1.70982 A10 1.97113 0.00184 0.00000 0.08156 0.08126 2.05239 A11 1.46448 -0.00185 0.00000 -0.08720 -0.08646 1.37802 A12 2.09513 0.00019 0.00000 -0.00722 -0.00881 2.08632 A13 2.10405 -0.00068 0.00000 -0.00934 -0.01093 2.09312 A14 2.03065 -0.00140 0.00000 -0.01615 -0.01792 2.01273 A15 2.06358 0.00005 0.00000 -0.00034 -0.00112 2.06246 A16 2.06796 -0.00003 0.00000 -0.00052 -0.00130 2.06666 A17 2.13558 -0.00052 0.00000 -0.01121 -0.01198 2.12360 A18 1.75699 0.00087 0.00000 0.01429 0.01356 1.77055 A19 1.66910 0.00085 0.00000 0.03047 0.03078 1.69988 A20 1.58696 0.00084 0.00000 0.00286 0.00325 1.59021 A21 1.96589 0.00243 0.00000 0.08657 0.08639 2.05228 A22 2.09950 -0.00113 0.00000 -0.00971 -0.01199 2.08751 A23 2.12277 0.00040 0.00000 -0.01207 -0.01545 2.10733 A24 2.03411 -0.00037 0.00000 -0.01093 -0.01540 2.01871 A25 1.46984 -0.00238 0.00000 -0.09137 -0.09079 1.37905 A26 2.09509 0.00019 0.00000 -0.00722 -0.00898 2.08611 A27 2.10651 -0.00079 0.00000 -0.01141 -0.01317 2.09334 A28 2.02989 -0.00130 0.00000 -0.01515 -0.01711 2.01278 D1 -0.11561 -0.00264 0.00000 -0.07479 -0.07448 -0.19009 D2 -2.99259 0.00287 0.00000 0.07125 0.07102 -2.92156 D3 1.69878 -0.00170 0.00000 -0.04163 -0.04247 1.65631 D4 1.24539 -0.00123 0.00000 -0.03337 -0.03248 1.21291 D5 -3.07354 0.00036 0.00000 0.00463 0.00487 -3.06867 D6 0.33267 0.00586 0.00000 0.15067 0.15038 0.48305 D7 -1.25914 0.00129 0.00000 0.03779 0.03689 -1.22226 D8 -1.71254 0.00176 0.00000 0.04606 0.04688 -1.66566 D9 2.96930 -0.00327 0.00000 -0.04612 -0.04583 2.92347 D10 0.18530 0.00311 0.00000 0.06291 0.06254 0.24784 D11 -0.35650 -0.00627 0.00000 -0.12576 -0.12539 -0.48189 D12 -3.14050 0.00012 0.00000 -0.01673 -0.01702 3.12567 D13 -2.09066 -0.00406 0.00000 -0.07969 -0.07943 -2.17010 D14 1.30666 0.00132 0.00000 0.06096 0.06006 1.36672 D15 -0.25811 0.00088 0.00000 -0.00806 -0.00807 -0.26618 D16 0.87973 0.00148 0.00000 0.02739 0.02869 0.90843 D17 3.01428 0.00076 0.00000 0.02931 0.02893 3.04321 D18 3.01355 0.00080 0.00000 0.02976 0.02944 3.04299 D19 -1.13509 0.00007 0.00000 0.03168 0.02968 -1.10541 D20 1.68481 -0.00130 0.00000 -0.03550 -0.03619 1.64862 D21 1.23207 -0.00103 0.00000 -0.02739 -0.02658 1.20549 D22 -0.11366 -0.00252 0.00000 -0.07817 -0.07785 -0.19152 D23 -3.00002 0.00267 0.00000 0.07635 0.07603 -2.92399 D24 -1.26210 0.00171 0.00000 0.03682 0.03607 -1.22603 D25 -1.71484 0.00199 0.00000 0.04493 0.04568 -1.66917 D26 -3.06058 0.00050 0.00000 -0.00586 -0.00559 -3.06617 D27 0.33625 0.00569 0.00000 0.14867 0.14829 0.48454 D28 2.97301 -0.00326 0.00000 -0.04701 -0.04668 2.92633 D29 0.18377 0.00325 0.00000 0.06716 0.06676 0.25053 D30 -0.36373 -0.00627 0.00000 -0.11949 -0.11909 -0.48282 D31 3.13022 0.00024 0.00000 -0.00532 -0.00565 3.12457 D32 -0.25409 0.00055 0.00000 -0.00908 -0.00958 -0.26367 D33 -2.10595 -0.00266 0.00000 -0.07139 -0.07143 -2.17738 D34 1.28181 0.00245 0.00000 0.07746 0.07623 1.35804 Item Value Threshold Converged? Maximum Force 0.006270 0.000450 NO RMS Force 0.002144 0.000300 NO Maximum Displacement 0.082122 0.001800 NO RMS Displacement 0.028412 0.001200 NO Predicted change in Energy=-7.171222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.702005 2.335718 2.774922 2 1 0 -2.600567 2.668119 2.286237 3 6 0 -1.826614 1.502511 3.872433 4 1 0 -2.791890 1.350848 4.314483 5 1 0 -0.989208 1.308067 4.508313 6 6 0 -0.498356 2.497674 2.117863 7 1 0 0.419741 2.363980 2.655698 8 1 0 -0.438588 3.140957 1.259731 9 6 0 -0.448375 -0.183620 2.276888 10 1 0 0.470530 -0.497753 2.739063 11 6 0 -1.624922 -0.346131 2.986021 12 1 0 -1.625263 -0.931040 3.884935 13 1 0 -2.573155 -0.237404 2.503905 14 6 0 -0.379128 0.631123 1.163910 15 1 0 -1.258758 0.793781 0.572491 16 1 0 0.552900 0.749392 0.643276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075507 0.000000 3 C 1.383580 2.115103 0.000000 4 H 2.127926 2.426023 1.072459 0.000000 5 H 2.137473 3.063305 1.069299 1.813577 0.000000 6 C 1.380843 2.115819 2.415188 3.376485 2.714839 7 H 2.125281 3.057984 2.696050 3.754009 2.555831 8 H 2.130830 2.439559 3.381913 4.251357 3.770404 9 C 2.857743 3.572734 2.699694 3.463878 2.738044 10 H 3.570680 4.433896 3.249993 4.067267 2.919258 11 C 2.691249 3.244577 2.060069 2.450789 2.336210 12 H 3.451047 4.057215 2.441898 2.598565 2.409723 13 H 2.730075 2.913793 2.336129 2.418384 2.985803 14 C 2.692770 3.216172 3.192277 4.033056 3.466336 15 H 2.724837 2.872371 3.422627 4.082073 3.978421 16 H 3.484960 4.040445 4.081267 5.002713 4.198658 6 7 8 9 10 6 C 0.000000 7 H 1.072401 0.000000 8 H 1.074139 1.813600 0.000000 9 C 2.686471 2.717975 3.476710 0.000000 10 H 3.208927 2.863398 4.031765 1.075487 0.000000 11 C 3.179635 3.410933 4.067831 1.383308 2.115395 12 H 4.018525 4.068197 4.988091 2.128267 2.427573 13 H 3.454630 3.968334 4.185412 2.137551 3.063838 14 C 2.099585 2.422069 2.512366 1.381058 2.115984 15 H 2.422733 3.102037 2.579576 2.125324 3.058191 16 H 2.517149 2.583500 2.661325 2.131138 2.440180 11 12 13 14 15 11 C 0.000000 12 H 1.072458 0.000000 13 H 1.069301 1.812974 0.000000 14 C 2.413942 3.375972 2.713611 0.000000 15 H 2.694179 3.752548 2.553692 1.072373 0.000000 16 H 3.381055 4.251659 3.769341 1.074116 1.813585 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 -1.398065 0.082315 -0.281164 2 1 0 -1.811236 0.124126 -1.273262 3 6 0 -1.067421 -1.157736 0.235788 4 1 0 -1.385421 -2.045563 -0.274904 5 1 0 -0.845492 -1.274513 1.275264 6 6 0 -0.941789 1.253564 0.290427 7 1 0 -0.715366 1.277223 1.338385 8 1 0 -1.204896 2.199947 -0.144208 9 6 0 1.399933 -0.063018 0.281667 10 1 0 1.812220 -0.066776 1.274983 11 6 0 0.935141 -1.258214 -0.237004 12 1 0 1.151409 -2.176706 0.272668 13 1 0 0.702630 -1.349189 -1.276747 14 6 0 1.073463 1.151186 -0.289688 15 1 0 0.851484 1.199431 -1.337725 16 1 0 1.437100 2.063434 0.145394 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5822631 3.9749691 2.4503195 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 231.3697696113 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\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\GuessTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.000226 -0.000773 -0.010713 Ang= 1.23 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=4724605. 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) = -231.616136436 A.U. after 12 cycles NFock= 12 Conv=0.46D-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 -0.000326941 0.010458650 0.005620172 2 1 -0.000095390 -0.000758109 -0.000814391 3 6 0.002683612 -0.010573331 -0.007238115 4 1 -0.000433382 0.002817670 0.003698844 5 1 0.000713691 0.007267410 0.004901527 6 6 -0.000615087 -0.006893923 -0.002973423 7 1 0.000387646 0.003115875 0.000419750 8 1 0.000501154 0.000884918 0.000332434 9 6 0.000073034 -0.010044062 -0.005330401 10 1 0.000316257 0.000826732 0.000408687 11 6 -0.000795641 0.011708362 0.004711929 12 1 -0.001418715 -0.004808694 -0.001287320 13 1 -0.000953063 -0.007518334 -0.004559272 14 6 -0.000806104 0.005943551 0.005040720 15 1 0.000820700 -0.002127588 -0.002153422 16 1 -0.000051770 -0.000299126 -0.000777721 ------------------------------------------------------------------- Cartesian Forces: Max 0.011708362 RMS 0.004443865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003374088 RMS 0.001284138 Search for a saddle point. Step number 4 out of a maximum of 91 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 --- -0.08703 0.00635 0.01026 0.01335 0.01567 Eigenvalues --- 0.01656 0.01855 0.01954 0.02498 0.02876 Eigenvalues --- 0.03901 0.04012 0.04640 0.05649 0.06715 Eigenvalues --- 0.06828 0.07291 0.11952 0.12250 0.12337 Eigenvalues --- 0.12806 0.13664 0.14218 0.15581 0.15635 Eigenvalues --- 0.21734 0.24591 0.31661 0.31781 0.36520 Eigenvalues --- 0.37119 0.38593 0.39273 0.39883 0.39977 Eigenvalues --- 0.40015 0.40391 0.40590 0.48086 0.52488 Eigenvalues --- 0.55067 0.61617 Eigenvectors required to have negative eigenvalues: R6 D33 D30 D26 D13 1 -0.30992 -0.25237 0.24243 -0.23429 -0.22072 D11 D5 D24 D25 R14 1 0.20884 -0.19148 -0.18760 -0.18504 0.18421 RFO step: Lambda0=5.561711839D-06 Lambda=-5.30192881D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.877 Iteration 1 RMS(Cart)= 0.02771019 RMS(Int)= 0.00140280 Iteration 2 RMS(Cart)= 0.00135440 RMS(Int)= 0.00094681 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00094681 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03241 0.00022 0.00000 0.00036 0.00036 2.03278 R2 2.61459 0.00204 0.00000 0.00614 0.00614 2.62073 R3 2.60941 0.00096 0.00000 0.01159 0.01159 2.62100 R4 2.02665 0.00090 0.00000 0.00384 0.00351 2.03016 R5 2.02068 0.00041 0.00000 0.00538 0.00569 2.02637 R6 3.89297 -0.00069 0.00000 -0.06647 -0.06692 3.82605 R7 4.41464 0.00212 0.00000 0.06904 0.06884 4.48348 R8 4.57008 0.00240 0.00000 0.15238 0.15274 4.72282 R9 4.41480 0.00177 0.00000 0.06593 0.06585 4.48064 R10 4.55372 0.00277 0.00000 0.16247 0.16271 4.71643 R11 2.02654 0.00015 0.00000 0.00246 0.00246 2.02901 R12 2.02983 0.00029 0.00000 0.00238 0.00238 2.03221 R13 2.03238 0.00020 0.00000 0.00018 0.00018 2.03256 R14 2.61407 0.00107 0.00000 0.00627 0.00627 2.62034 R15 2.60982 0.00037 0.00000 0.01084 0.01084 2.62066 R16 2.02665 0.00059 0.00000 0.00399 0.00377 2.03042 R17 2.02069 0.00028 0.00000 0.00554 0.00586 2.02655 R18 2.02649 0.00019 0.00000 0.00253 0.00253 2.02902 R19 2.02978 0.00030 0.00000 0.00241 0.00241 2.03219 A1 2.06157 -0.00018 0.00000 0.00042 -0.00036 2.06120 A2 2.06668 -0.00023 0.00000 -0.00192 -0.00269 2.06399 A3 2.12538 0.00009 0.00000 -0.01464 -0.01539 2.10999 A4 2.08654 -0.00060 0.00000 -0.00838 -0.01055 2.07599 A5 2.10679 0.00005 0.00000 -0.02114 -0.02345 2.08334 A6 1.76223 0.00200 0.00000 0.01803 0.01801 1.78024 A7 1.58341 0.00179 0.00000 0.00804 0.00851 1.59192 A8 2.01977 -0.00073 0.00000 -0.01736 -0.02088 1.99889 A9 1.70982 -0.00005 0.00000 0.03202 0.03208 1.74190 A10 2.05239 0.00100 0.00000 0.06428 0.06423 2.11662 A11 1.37802 -0.00095 0.00000 -0.07143 -0.07127 1.30676 A12 2.08632 0.00010 0.00000 -0.00883 -0.01008 2.07624 A13 2.09312 -0.00034 0.00000 -0.01093 -0.01218 2.08094 A14 2.01273 -0.00100 0.00000 -0.01858 -0.02004 1.99270 A15 2.06246 0.00027 0.00000 0.00089 0.00003 2.06248 A16 2.06666 0.00026 0.00000 -0.00016 -0.00102 2.06564 A17 2.12360 -0.00093 0.00000 -0.01791 -0.01874 2.10486 A18 1.77055 0.00089 0.00000 0.00971 0.00952 1.78007 A19 1.69988 0.00062 0.00000 0.03887 0.03912 1.73900 A20 1.59021 0.00095 0.00000 0.00042 0.00092 1.59113 A21 2.05228 0.00131 0.00000 0.06631 0.06626 2.11855 A22 2.08751 -0.00052 0.00000 -0.00734 -0.00943 2.07808 A23 2.10733 -0.00031 0.00000 -0.02104 -0.02327 2.08406 A24 2.01871 -0.00034 0.00000 -0.01829 -0.02195 1.99676 A25 1.37905 -0.00125 0.00000 -0.07296 -0.07289 1.30617 A26 2.08611 0.00009 0.00000 -0.00882 -0.00998 2.07613 A27 2.09334 -0.00021 0.00000 -0.00868 -0.00983 2.08351 A28 2.01278 -0.00100 0.00000 -0.01955 -0.02090 1.99189 D1 -0.19009 -0.00208 0.00000 -0.08529 -0.08500 -0.27509 D2 -2.92156 0.00166 0.00000 0.04950 0.04906 -2.87251 D3 1.65631 -0.00107 0.00000 -0.03812 -0.03859 1.61773 D4 1.21291 -0.00087 0.00000 -0.02687 -0.02617 1.18674 D5 -3.06867 -0.00066 0.00000 -0.01472 -0.01447 -3.08314 D6 0.48305 0.00309 0.00000 0.12007 0.11958 0.60263 D7 -1.22226 0.00035 0.00000 0.03245 0.03194 -1.19032 D8 -1.66566 0.00055 0.00000 0.04370 0.04436 -1.62130 D9 2.92347 -0.00186 0.00000 -0.04225 -0.04199 2.88148 D10 0.24784 0.00140 0.00000 0.05489 0.05450 0.30234 D11 -0.48189 -0.00328 0.00000 -0.11268 -0.11229 -0.59418 D12 3.12567 -0.00002 0.00000 -0.01555 -0.01580 3.10986 D13 -2.17010 -0.00293 0.00000 -0.06039 -0.05968 -2.22978 D14 1.36672 0.00066 0.00000 0.06744 0.06636 1.43308 D15 -0.26618 0.00040 0.00000 -0.01324 -0.01366 -0.27984 D16 0.90843 0.00039 0.00000 0.02344 0.02425 0.93268 D17 3.04321 0.00029 0.00000 0.03090 0.03049 3.07370 D18 3.04299 0.00031 0.00000 0.02993 0.02956 3.07255 D19 -1.10541 0.00021 0.00000 0.03740 0.03580 -1.06962 D20 1.64862 -0.00083 0.00000 -0.03631 -0.03667 1.61195 D21 1.20549 -0.00078 0.00000 -0.02529 -0.02461 1.18088 D22 -0.19152 -0.00197 0.00000 -0.08681 -0.08657 -0.27809 D23 -2.92399 0.00139 0.00000 0.04818 0.04776 -2.87623 D24 -1.22603 0.00083 0.00000 0.03733 0.03691 -1.18913 D25 -1.66917 0.00089 0.00000 0.04835 0.04897 -1.62020 D26 -3.06617 -0.00030 0.00000 -0.01316 -0.01299 -3.07917 D27 0.48454 0.00306 0.00000 0.12183 0.12134 0.60588 D28 2.92633 -0.00170 0.00000 -0.04197 -0.04173 2.88460 D29 0.25053 0.00126 0.00000 0.05234 0.05198 0.30252 D30 -0.48282 -0.00337 0.00000 -0.11564 -0.11529 -0.59811 D31 3.12457 -0.00041 0.00000 -0.02133 -0.02157 3.10299 D32 -0.26367 0.00015 0.00000 -0.01396 -0.01467 -0.27834 D33 -2.17738 -0.00201 0.00000 -0.05263 -0.05203 -2.22940 D34 1.35804 0.00127 0.00000 0.07482 0.07351 1.43155 Item Value Threshold Converged? Maximum Force 0.003374 0.000450 NO RMS Force 0.001284 0.000300 NO Maximum Displacement 0.074141 0.001800 NO RMS Displacement 0.028228 0.001200 NO Predicted change in Energy=-3.158163D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.698869 2.342429 2.785458 2 1 0 -2.603319 2.661944 2.298619 3 6 0 -1.808547 1.483394 3.868657 4 1 0 -2.764227 1.367224 4.345450 5 1 0 -0.967037 1.347301 4.519187 6 6 0 -0.501816 2.470902 2.096795 7 1 0 0.421280 2.389381 2.639094 8 1 0 -0.454701 3.122616 1.242666 9 6 0 -0.457151 -0.197681 2.276120 10 1 0 0.457325 -0.504961 2.751714 11 6 0 -1.640955 -0.330896 2.985762 12 1 0 -1.658841 -0.957824 3.858168 13 1 0 -2.576630 -0.268787 2.465469 14 6 0 -0.378294 0.660149 1.189329 15 1 0 -1.241007 0.785726 0.562581 16 1 0 0.559133 0.775307 0.675100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075701 0.000000 3 C 1.386828 2.117938 0.000000 4 H 2.125933 2.427284 1.074314 0.000000 5 H 2.128774 3.055590 1.072311 1.805679 0.000000 6 C 1.386975 2.119799 2.412927 3.375361 2.710516 7 H 2.125714 3.055883 2.702734 3.755518 2.558927 8 H 2.129988 2.437994 3.378724 4.247656 3.761625 9 C 2.872882 3.575471 2.681130 3.471837 2.770975 10 H 3.571826 4.427429 3.214855 4.052587 2.929785 11 C 2.681444 3.217980 2.024657 2.448285 2.371055 12 H 3.470444 4.053017 2.445826 2.620147 2.495825 13 H 2.773321 2.935598 2.372557 2.499210 3.069250 14 C 2.668635 3.191934 3.146769 4.019170 3.450616 15 H 2.752117 2.896536 3.426220 4.119277 4.005641 16 H 3.465264 4.024464 4.038081 4.986637 4.175330 6 7 8 9 10 6 C 0.000000 7 H 1.073704 0.000000 8 H 1.075400 1.804159 0.000000 9 C 2.674974 2.756135 3.477413 0.000000 10 H 3.194469 2.896756 4.033402 1.075583 0.000000 11 C 3.152455 3.431166 4.046273 1.386626 2.118456 12 H 4.024588 4.125146 4.994076 2.127146 2.430531 13 H 3.456396 4.010421 4.183234 2.129108 3.056566 14 C 2.029181 2.394030 2.464229 1.386796 2.120563 15 H 2.395837 3.105933 2.557704 2.125496 3.056552 16 H 2.453949 2.545881 2.619131 2.131385 2.441676 11 12 13 14 15 11 C 0.000000 12 H 1.074453 0.000000 13 H 1.072404 1.804638 0.000000 14 C 2.409078 3.373475 2.706315 0.000000 15 H 2.697890 3.751725 2.552817 1.073712 0.000000 16 H 3.376867 4.249126 3.758798 1.075389 1.803682 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 -1.408115 -0.037073 -0.275073 2 1 0 -1.811366 -0.040359 -1.272324 3 6 0 -0.944391 -1.235747 0.245920 4 1 0 -1.225788 -2.154775 -0.234032 5 1 0 -0.772547 -1.319041 1.301089 6 6 0 -1.014645 1.176036 0.270131 7 1 0 -0.841313 1.238821 1.327891 8 1 0 -1.367207 2.090092 -0.173363 9 6 0 1.410098 0.046403 0.276430 10 1 0 1.807863 0.068213 1.275522 11 6 0 1.018764 -1.177050 -0.245826 12 1 0 1.351258 -2.079490 0.233234 13 1 0 0.853882 -1.270542 -1.301346 14 6 0 0.940198 1.230612 -0.271337 15 1 0 0.765786 1.280597 -1.329609 16 1 0 1.227973 2.167398 0.171470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5966885 4.0357515 2.4735200 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 231.9330875382 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\GuessTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999137 0.000518 -0.000458 -0.041520 Ang= 4.76 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) = -231.619068853 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 -0.001254616 0.002759764 0.001585419 2 1 -0.000015004 -0.000262587 -0.000471194 3 6 0.000882723 -0.001786042 -0.001521872 4 1 -0.000327544 0.000721404 0.001718600 5 1 0.000341921 0.001738897 0.001631085 6 6 0.000253694 -0.002043969 -0.000704093 7 1 0.000261190 0.000822888 0.000052413 8 1 0.000111638 0.000276563 -0.000042628 9 6 0.000322059 -0.002320163 -0.000436796 10 1 0.000277087 0.000331496 0.000061523 11 6 -0.000475476 0.002098032 0.000911382 12 1 -0.000710027 -0.001735700 -0.000149354 13 1 -0.000561580 -0.001858114 -0.001260043 14 6 0.000593055 0.002494680 -0.000251783 15 1 0.000188446 -0.000420748 -0.000644429 16 1 0.000112434 -0.000816401 -0.000478231 ------------------------------------------------------------------- Cartesian Forces: Max 0.002759764 RMS 0.001133166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002099911 RMS 0.000606074 Search for a saddle point. Step number 5 out of a maximum of 91 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 --- -0.08612 0.00609 0.01023 0.01351 0.01575 Eigenvalues --- 0.01748 0.01921 0.01967 0.02498 0.02853 Eigenvalues --- 0.03868 0.03997 0.04568 0.05556 0.06546 Eigenvalues --- 0.06632 0.07148 0.11692 0.12219 0.12322 Eigenvalues --- 0.12711 0.13476 0.14064 0.15445 0.15534 Eigenvalues --- 0.21675 0.24518 0.31347 0.31583 0.36460 Eigenvalues --- 0.37029 0.38364 0.39274 0.39837 0.39952 Eigenvalues --- 0.40003 0.40391 0.40579 0.48068 0.52215 Eigenvalues --- 0.55124 0.61621 Eigenvectors required to have negative eigenvalues: R6 D33 D30 D26 D13 1 0.31370 0.25107 -0.23826 0.23210 0.21933 D11 D5 D24 R14 D25 1 -0.20451 0.18970 0.18959 -0.18355 0.18292 RFO step: Lambda0=1.751736575D-06 Lambda=-6.18768885D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02498312 RMS(Int)= 0.00039369 Iteration 2 RMS(Cart)= 0.00053189 RMS(Int)= 0.00014010 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00014010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03278 0.00015 0.00000 0.00013 0.00013 2.03291 R2 2.62073 0.00058 0.00000 0.00373 0.00373 2.62446 R3 2.62100 0.00080 0.00000 0.00642 0.00642 2.62743 R4 2.03016 0.00050 0.00000 0.00279 0.00280 2.03296 R5 2.02637 0.00040 0.00000 0.00386 0.00395 2.03032 R6 3.82605 0.00028 0.00000 -0.00423 -0.00441 3.82164 R7 4.48348 0.00051 0.00000 0.04147 0.04150 4.52498 R8 4.72282 0.00096 0.00000 0.10067 0.10072 4.82354 R9 4.48064 0.00073 0.00000 0.04725 0.04729 4.52794 R10 4.71643 0.00088 0.00000 0.10612 0.10609 4.82252 R11 2.02901 0.00019 0.00000 0.00126 0.00126 2.03027 R12 2.03221 0.00021 0.00000 0.00126 0.00126 2.03348 R13 2.03256 0.00017 0.00000 0.00095 0.00095 2.03351 R14 2.62034 0.00210 0.00000 0.00467 0.00467 2.62501 R15 2.62066 0.00191 0.00000 0.00746 0.00746 2.62812 R16 2.03042 0.00059 0.00000 0.00194 0.00190 2.03232 R17 2.02655 0.00043 0.00000 0.00361 0.00368 2.03023 R18 2.02902 0.00018 0.00000 0.00115 0.00115 2.03017 R19 2.03219 0.00024 0.00000 0.00142 0.00142 2.03361 A1 2.06120 0.00031 0.00000 0.00288 0.00277 2.06397 A2 2.06399 0.00003 0.00000 0.00008 -0.00003 2.06396 A3 2.10999 -0.00050 0.00000 -0.01046 -0.01057 2.09943 A4 2.07599 -0.00020 0.00000 0.00182 0.00168 2.07767 A5 2.08334 0.00020 0.00000 -0.00638 -0.00655 2.07678 A6 1.78024 0.00022 0.00000 -0.00691 -0.00699 1.77325 A7 1.59192 0.00012 0.00000 -0.01936 -0.01923 1.57269 A8 1.99889 -0.00030 0.00000 -0.01445 -0.01483 1.98406 A9 1.74190 0.00019 0.00000 0.01535 0.01535 1.75725 A10 2.11662 0.00019 0.00000 0.02671 0.02653 2.14315 A11 1.30676 -0.00014 0.00000 -0.03563 -0.03568 1.27108 A12 2.07624 0.00015 0.00000 -0.00356 -0.00371 2.07253 A13 2.08094 -0.00018 0.00000 -0.00491 -0.00506 2.07588 A14 1.99270 -0.00032 0.00000 -0.00773 -0.00791 1.98479 A15 2.06248 -0.00078 0.00000 0.00020 0.00020 2.06268 A16 2.06564 -0.00121 0.00000 -0.00587 -0.00587 2.05976 A17 2.10486 0.00208 0.00000 0.00387 0.00386 2.10872 A18 1.78007 0.00091 0.00000 -0.00202 -0.00201 1.77806 A19 1.73900 0.00000 0.00000 0.01713 0.01709 1.75609 A20 1.59113 0.00074 0.00000 -0.01322 -0.01302 1.57811 A21 2.11855 0.00001 0.00000 0.02276 0.02251 2.14105 A22 2.07808 -0.00043 0.00000 -0.00187 -0.00211 2.07598 A23 2.08406 0.00016 0.00000 -0.00979 -0.00998 2.07408 A24 1.99676 -0.00022 0.00000 -0.00900 -0.00946 1.98730 A25 1.30617 -0.00004 0.00000 -0.03439 -0.03441 1.27175 A26 2.07613 0.00024 0.00000 -0.00260 -0.00286 2.07327 A27 2.08351 -0.00072 0.00000 -0.01269 -0.01295 2.07056 A28 1.99189 -0.00019 0.00000 -0.00529 -0.00560 1.98629 D1 -0.27509 -0.00056 0.00000 -0.04422 -0.04424 -0.31933 D2 -2.87251 0.00013 0.00000 -0.00182 -0.00182 -2.87432 D3 1.61773 -0.00026 0.00000 -0.02937 -0.02950 1.58823 D4 1.18674 -0.00028 0.00000 -0.01787 -0.01774 1.16900 D5 -3.08314 -0.00004 0.00000 -0.01906 -0.01907 -3.10221 D6 0.60263 0.00065 0.00000 0.02334 0.02335 0.62598 D7 -1.19032 0.00026 0.00000 -0.00420 -0.00433 -1.19465 D8 -1.62130 0.00024 0.00000 0.00729 0.00743 -1.61388 D9 2.88148 -0.00042 0.00000 -0.01568 -0.01566 2.86582 D10 0.30234 0.00035 0.00000 0.01794 0.01788 0.32021 D11 -0.59418 -0.00089 0.00000 -0.04037 -0.04030 -0.63448 D12 3.10986 -0.00012 0.00000 -0.00675 -0.00677 3.10310 D13 -2.22978 -0.00047 0.00000 -0.01207 -0.01194 -2.24172 D14 1.43308 0.00017 0.00000 0.02379 0.02352 1.45661 D15 -0.27984 0.00004 0.00000 -0.02300 -0.02327 -0.30311 D16 0.93268 0.00052 0.00000 0.03392 0.03406 0.96674 D17 3.07370 0.00036 0.00000 0.03741 0.03735 3.11104 D18 3.07255 0.00045 0.00000 0.03909 0.03903 3.11159 D19 -1.06962 0.00029 0.00000 0.04258 0.04232 -1.02730 D20 1.61195 -0.00014 0.00000 -0.01705 -0.01718 1.59477 D21 1.18088 -0.00012 0.00000 -0.00558 -0.00542 1.17546 D22 -0.27809 -0.00056 0.00000 -0.03576 -0.03577 -0.31386 D23 -2.87623 0.00051 0.00000 0.00846 0.00843 -2.86780 D24 -1.18913 -0.00019 0.00000 -0.00998 -0.01011 -1.19923 D25 -1.62020 -0.00016 0.00000 0.00149 0.00166 -1.61854 D26 -3.07917 -0.00061 0.00000 -0.02869 -0.02869 -3.10786 D27 0.60588 0.00046 0.00000 0.01554 0.01551 0.62139 D28 2.88460 -0.00069 0.00000 -0.02269 -0.02262 2.86197 D29 0.30252 0.00067 0.00000 0.01891 0.01883 0.32134 D30 -0.59811 -0.00056 0.00000 -0.02861 -0.02854 -0.62665 D31 3.10299 0.00080 0.00000 0.01299 0.01292 3.11591 D32 -0.27834 0.00007 0.00000 -0.02537 -0.02547 -0.30381 D33 -2.22940 -0.00115 0.00000 -0.01696 -0.01670 -2.24610 D34 1.43155 -0.00006 0.00000 0.02315 0.02314 1.45469 Item Value Threshold Converged? Maximum Force 0.002100 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.085164 0.001800 NO RMS Displacement 0.025191 0.001200 NO Predicted change in Energy=-3.244254D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.708367 2.345268 2.796338 2 1 0 -2.620037 2.649240 2.312876 3 6 0 -1.795453 1.482267 3.880968 4 1 0 -2.737083 1.377262 4.390517 5 1 0 -0.942000 1.365077 4.523012 6 6 0 -0.516897 2.465662 2.089906 7 1 0 0.410941 2.414990 2.629188 8 1 0 -0.483765 3.113578 1.231400 9 6 0 -0.461822 -0.198140 2.276848 10 1 0 0.446683 -0.511828 2.760771 11 6 0 -1.654809 -0.321624 2.977646 12 1 0 -1.691637 -0.974276 3.831635 13 1 0 -2.581650 -0.259340 2.437912 14 6 0 -0.359255 0.664896 1.191116 15 1 0 -1.206890 0.782227 0.541566 16 1 0 0.588383 0.750967 0.688470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075768 0.000000 3 C 1.388804 2.121479 0.000000 4 H 2.129953 2.438897 1.075794 0.000000 5 H 2.128261 3.057709 1.074400 1.800007 0.000000 6 C 1.390374 2.122878 2.410327 3.377373 2.704072 7 H 2.127032 3.056428 2.702795 3.753560 2.553300 8 H 2.130488 2.439028 3.376672 4.251147 3.755256 9 C 2.879700 3.573060 2.678720 3.482283 2.778393 10 H 3.578897 4.426932 3.202878 4.044885 2.925184 11 C 2.673585 3.193683 2.022323 2.460433 2.396082 12 H 3.477283 4.037130 2.459230 2.633445 2.551966 13 H 2.770393 2.911519 2.394517 2.552507 3.110438 14 C 2.687097 3.210467 3.156907 4.049406 3.454182 15 H 2.789010 2.936028 3.462379 4.184493 4.032591 16 H 3.501423 4.066460 4.050866 5.015587 4.174077 6 7 8 9 10 6 C 0.000000 7 H 1.074373 0.000000 8 H 1.076070 1.800649 0.000000 9 C 2.670921 2.777465 3.472883 0.000000 10 H 3.200624 2.929992 4.043300 1.076087 0.000000 11 C 3.138772 3.446419 4.027572 1.389095 2.121199 12 H 4.030733 4.165794 4.993068 2.128896 2.435780 13 H 3.436561 4.017989 4.151310 2.126819 3.055944 14 C 2.018770 2.392506 2.452177 1.390742 2.120856 15 H 2.389016 3.105070 2.536529 2.127780 3.055119 16 H 2.475045 2.562586 2.650699 2.127599 2.430876 11 12 13 14 15 11 C 0.000000 12 H 1.075458 0.000000 13 H 1.074349 1.801589 0.000000 14 C 2.417306 3.381489 2.710674 0.000000 15 H 2.711753 3.760963 2.563388 1.074322 0.000000 16 H 3.379747 4.249052 3.759040 1.076141 1.801545 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 -1.409232 0.126648 -0.278578 2 1 0 -1.797839 0.160554 -1.281130 3 6 0 -1.087265 -1.112221 0.260234 4 1 0 -1.495708 -1.999712 -0.190173 5 1 0 -0.938557 -1.195978 1.320992 6 6 0 -0.858895 1.287253 0.253649 7 1 0 -0.705515 1.346658 1.315356 8 1 0 -1.095058 2.232494 -0.203159 9 6 0 1.404851 -0.130057 0.276138 10 1 0 1.800680 -0.170671 1.275955 11 6 0 0.858768 -1.288951 -0.260839 12 1 0 1.099481 -2.235179 0.190068 13 1 0 0.695797 -1.341811 -1.321440 14 6 0 1.088393 1.117405 -0.250983 15 1 0 0.944254 1.209488 -1.311602 16 1 0 1.512740 1.993693 0.207414 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5887389 4.0298150 2.4691636 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 231.6810341703 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\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\GuessTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998120 -0.000696 0.000719 0.061286 Ang= -7.03 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) = -231.619261276 A.U. after 12 cycles NFock= 12 Conv=0.78D-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 0.000741998 -0.000945900 -0.000422708 2 1 -0.000014277 0.000038904 0.000063400 3 6 -0.000259107 0.000697896 0.000182884 4 1 -0.000280975 -0.000239698 -0.000128040 5 1 0.000103462 -0.000111407 -0.000398815 6 6 0.000992701 0.000670820 -0.000930028 7 1 0.000002545 -0.000098959 -0.000073948 8 1 0.000020080 0.000201839 0.000116875 9 6 0.000020705 -0.000727195 0.000067266 10 1 -0.000178450 0.000080112 0.000148079 11 6 0.000660730 -0.000305492 -0.001094790 12 1 -0.000044425 -0.000126393 0.000391649 13 1 0.000019781 0.000155333 0.000238239 14 6 -0.001768449 -0.000679860 0.001530085 15 1 0.000008400 -0.000013901 -0.000060314 16 1 -0.000024719 0.001403902 0.000370166 ------------------------------------------------------------------- Cartesian Forces: Max 0.001768449 RMS 0.000569010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004719723 RMS 0.000972607 Search for a saddle point. Step number 6 out of a maximum of 91 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 --- -0.08699 0.00221 0.01023 0.01352 0.01578 Eigenvalues --- 0.01691 0.01901 0.01967 0.02492 0.02868 Eigenvalues --- 0.03873 0.03998 0.04577 0.05564 0.06467 Eigenvalues --- 0.06715 0.07097 0.11603 0.12212 0.12337 Eigenvalues --- 0.12683 0.13523 0.14041 0.15418 0.15547 Eigenvalues --- 0.22131 0.24569 0.31152 0.31599 0.36424 Eigenvalues --- 0.36966 0.38282 0.39280 0.39839 0.39950 Eigenvalues --- 0.40002 0.40390 0.40581 0.48063 0.52137 Eigenvalues --- 0.55188 0.61821 Eigenvectors required to have negative eigenvalues: R6 D30 D33 D11 D26 1 0.30880 -0.24864 0.24388 -0.21809 0.21671 D13 D24 R14 D25 R3 1 0.21035 0.18428 -0.18235 0.18141 0.17996 RFO step: Lambda0=6.839249466D-05 Lambda=-4.42098506D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03244224 RMS(Int)= 0.00076731 Iteration 2 RMS(Cart)= 0.00097930 RMS(Int)= 0.00016761 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00016761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03291 -0.00001 0.00000 0.00054 0.00054 2.03345 R2 2.62446 0.00100 0.00000 0.00437 0.00437 2.62883 R3 2.62743 0.00139 0.00000 -0.00041 -0.00041 2.62702 R4 2.03296 0.00072 0.00000 -0.00120 -0.00134 2.03162 R5 2.03032 -0.00020 0.00000 0.00184 0.00188 2.03221 R6 3.82164 -0.00078 0.00000 -0.01580 -0.01606 3.80558 R7 4.52498 0.00019 0.00000 0.04153 0.04155 4.56653 R8 4.82354 -0.00009 0.00000 0.07566 0.07564 4.89918 R9 4.52794 -0.00041 0.00000 0.02686 0.02681 4.55475 R10 4.82252 0.00034 0.00000 0.08572 0.08591 4.90843 R11 2.03027 -0.00003 0.00000 0.00069 0.00069 2.03096 R12 2.03348 0.00003 0.00000 0.00081 0.00081 2.03429 R13 2.03351 -0.00011 0.00000 -0.00165 -0.00165 2.03186 R14 2.62501 -0.00270 0.00000 0.00277 0.00277 2.62778 R15 2.62812 -0.00113 0.00000 -0.00380 -0.00380 2.62432 R16 2.03232 0.00034 0.00000 0.00252 0.00259 2.03491 R17 2.03023 -0.00033 0.00000 0.00323 0.00337 2.03360 R18 2.03017 0.00003 0.00000 0.00097 0.00097 2.03114 R19 2.03361 -0.00008 0.00000 0.00029 0.00029 2.03390 A1 2.06397 -0.00056 0.00000 0.00059 0.00058 2.06455 A2 2.06396 -0.00056 0.00000 -0.00176 -0.00177 2.06219 A3 2.09943 0.00124 0.00000 0.00394 0.00392 2.10335 A4 2.07767 0.00077 0.00000 0.00455 0.00443 2.08210 A5 2.07678 -0.00019 0.00000 -0.01383 -0.01381 2.06298 A6 1.77325 -0.00028 0.00000 -0.00163 -0.00154 1.77171 A7 1.57269 0.00009 0.00000 -0.01423 -0.01391 1.55878 A8 1.98406 -0.00038 0.00000 -0.00349 -0.00370 1.98036 A9 1.75725 -0.00033 0.00000 0.00130 0.00114 1.75839 A10 2.14315 0.00006 0.00000 0.02104 0.02055 2.16370 A11 1.27108 0.00002 0.00000 -0.03789 -0.03795 1.23313 A12 2.07253 0.00009 0.00000 0.00676 0.00671 2.07924 A13 2.07588 -0.00011 0.00000 0.00114 0.00109 2.07697 A14 1.98479 -0.00002 0.00000 0.00167 0.00161 1.98640 A15 2.06268 0.00185 0.00000 0.00501 0.00486 2.06754 A16 2.05976 0.00240 0.00000 0.01439 0.01418 2.07394 A17 2.10872 -0.00472 0.00000 -0.02911 -0.02928 2.07944 A18 1.77806 -0.00234 0.00000 -0.02280 -0.02304 1.75502 A19 1.75609 0.00050 0.00000 0.00891 0.00899 1.76508 A20 1.57811 -0.00172 0.00000 -0.03994 -0.03977 1.53834 A21 2.14105 0.00057 0.00000 0.03087 0.03058 2.17163 A22 2.07598 0.00115 0.00000 0.00983 0.00989 2.08587 A23 2.07408 -0.00008 0.00000 0.00224 0.00229 2.07636 A24 1.98730 -0.00035 0.00000 -0.02156 -0.02170 1.96560 A25 1.27175 -0.00034 0.00000 -0.04075 -0.04089 1.23086 A26 2.07327 -0.00018 0.00000 0.00333 0.00307 2.07634 A27 2.07056 0.00120 0.00000 0.02187 0.02161 2.09217 A28 1.98629 -0.00028 0.00000 -0.00440 -0.00470 1.98159 D1 -0.31933 0.00028 0.00000 -0.03230 -0.03231 -0.35164 D2 -2.87432 0.00005 0.00000 -0.00771 -0.00768 -2.88200 D3 1.58823 0.00001 0.00000 -0.02992 -0.03012 1.55811 D4 1.16900 -0.00001 0.00000 -0.01732 -0.01712 1.15188 D5 -3.10221 0.00002 0.00000 -0.04048 -0.04050 3.14048 D6 0.62598 -0.00021 0.00000 -0.01589 -0.01587 0.61011 D7 -1.19465 -0.00024 0.00000 -0.03810 -0.03831 -1.23296 D8 -1.61388 -0.00027 0.00000 -0.02551 -0.02532 -1.63919 D9 2.86582 -0.00003 0.00000 0.00374 0.00376 2.86958 D10 0.32021 0.00007 0.00000 -0.01397 -0.01398 0.30623 D11 -0.63448 0.00023 0.00000 0.01240 0.01241 -0.62207 D12 3.10310 0.00033 0.00000 -0.00531 -0.00533 3.09777 D13 -2.24172 0.00036 0.00000 -0.02076 -0.02034 -2.26206 D14 1.45661 -0.00023 0.00000 -0.00026 0.00004 1.45664 D15 -0.30311 0.00037 0.00000 -0.03629 -0.03610 -0.33920 D16 0.96674 -0.00123 0.00000 0.04460 0.04465 1.01139 D17 3.11104 -0.00064 0.00000 0.05037 0.05034 -3.12180 D18 3.11159 -0.00062 0.00000 0.04941 0.04930 -3.12229 D19 -1.02730 -0.00003 0.00000 0.05519 0.05500 -0.97230 D20 1.59477 -0.00012 0.00000 -0.05182 -0.05192 1.54285 D21 1.17546 -0.00030 0.00000 -0.03789 -0.03779 1.13767 D22 -0.31386 0.00034 0.00000 -0.05171 -0.05161 -0.36546 D23 -2.86780 -0.00086 0.00000 -0.02734 -0.02726 -2.89505 D24 -1.19923 0.00090 0.00000 -0.02356 -0.02375 -1.22299 D25 -1.61854 0.00072 0.00000 -0.00963 -0.00963 -1.62817 D26 -3.10786 0.00136 0.00000 -0.02346 -0.02344 -3.13129 D27 0.62139 0.00017 0.00000 0.00092 0.00091 0.62230 D28 2.86197 0.00059 0.00000 0.01583 0.01595 2.87793 D29 0.32134 -0.00063 0.00000 -0.01947 -0.01948 0.30187 D30 -0.62665 -0.00054 0.00000 -0.01417 -0.01416 -0.64081 D31 3.11591 -0.00176 0.00000 -0.04947 -0.04960 3.06632 D32 -0.30381 0.00012 0.00000 -0.03269 -0.03318 -0.33699 D33 -2.24610 0.00222 0.00000 -0.00254 -0.00267 -2.24878 D34 1.45469 0.00060 0.00000 0.01098 0.01051 1.46520 Item Value Threshold Converged? Maximum Force 0.004720 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.116823 0.001800 NO RMS Displacement 0.032605 0.001200 NO Predicted change in Energy=-1.995660D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.698598 2.333591 2.787786 2 1 0 -2.616410 2.628227 2.309559 3 6 0 -1.769747 1.468231 3.874664 4 1 0 -2.696427 1.372731 4.411277 5 1 0 -0.900529 1.364348 4.499282 6 6 0 -0.512792 2.477639 2.076693 7 1 0 0.422384 2.434139 2.604532 8 1 0 -0.495969 3.122795 1.215101 9 6 0 -0.463171 -0.208597 2.294721 10 1 0 0.436906 -0.496826 2.807435 11 6 0 -1.675110 -0.326569 2.966241 12 1 0 -1.751436 -0.991017 3.810186 13 1 0 -2.590628 -0.264670 2.404050 14 6 0 -0.369973 0.659808 1.215015 15 1 0 -1.210975 0.759609 0.553180 16 1 0 0.578818 0.812787 0.730448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076053 0.000000 3 C 1.391119 2.124142 0.000000 4 H 2.134160 2.449467 1.075086 0.000000 5 H 2.122631 3.055572 1.075397 1.798072 0.000000 6 C 1.390158 2.121818 2.414858 3.382214 2.694197 7 H 2.131257 3.059239 2.711393 3.757379 2.546494 8 H 2.131313 2.436946 3.381326 4.256792 3.747219 9 C 2.869166 3.561492 2.648606 3.459457 2.743270 10 H 3.545705 4.397337 3.141615 3.985640 2.848693 11 C 2.666243 3.169873 2.013826 2.453332 2.410268 12 H 3.478666 4.012355 2.460161 2.615650 2.597430 13 H 2.773794 2.894555 2.416505 2.592535 3.146448 14 C 2.653376 3.181066 3.112338 4.017056 3.400629 15 H 2.776447 2.924354 3.441892 4.179401 4.004224 16 H 3.425217 3.999862 3.978876 4.958757 4.086172 6 7 8 9 10 6 C 0.000000 7 H 1.074737 0.000000 8 H 1.076498 1.802258 0.000000 9 C 2.695527 2.804326 3.502117 0.000000 10 H 3.206767 2.938016 4.062934 1.075216 0.000000 11 C 3.163205 3.485947 4.044129 1.390559 2.124811 12 H 4.070727 4.232114 5.023357 2.137392 2.457351 13 H 3.456129 4.049939 4.156454 2.131002 3.063099 14 C 2.016779 2.388899 2.466208 1.388732 2.127124 15 H 2.400037 3.111262 2.556172 2.128285 3.061993 16 H 2.403273 2.483032 2.593491 2.139139 2.459491 11 12 13 14 15 11 C 0.000000 12 H 1.076829 0.000000 13 H 1.076133 1.791380 0.000000 14 C 2.396480 3.371732 2.683239 0.000000 15 H 2.686646 3.736961 2.525532 1.074835 0.000000 16 H 3.372995 4.262462 3.742625 1.076295 1.799336 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 -1.347316 -0.383594 -0.285133 2 1 0 -1.706915 -0.505012 -1.292027 3 6 0 -0.596852 -1.412070 0.275450 4 1 0 -0.661930 -2.399776 -0.144087 5 1 0 -0.444720 -1.408164 1.340025 6 6 0 -1.283468 0.902816 0.237949 7 1 0 -1.174480 1.031187 1.299411 8 1 0 -1.842780 1.688833 -0.239748 9 6 0 1.359061 0.373767 0.292827 10 1 0 1.707122 0.458253 1.306635 11 6 0 1.269792 -0.892971 -0.273795 12 1 0 1.842566 -1.702965 0.145012 13 1 0 1.148037 -0.979819 -1.339485 14 6 0 0.607611 1.410037 -0.245730 15 1 0 0.466225 1.451764 -1.310408 16 1 0 0.613905 2.377786 0.225262 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6003063 4.0519078 2.4899676 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0532798062 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\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\GuessTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982955 0.001923 0.002370 -0.183821 Ang= 21.19 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=4724677. 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) = -231.618611661 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001049089 0.002958025 0.000550718 2 1 0.000120003 0.000115451 0.000290061 3 6 -0.000710961 0.000017581 -0.000402957 4 1 -0.001179730 -0.000023097 -0.000519276 5 1 -0.000498892 -0.001346290 -0.000502284 6 6 -0.004575184 -0.000891503 0.003132955 7 1 -0.000584257 -0.000316941 0.000166814 8 1 -0.000124305 -0.000892023 -0.000122870 9 6 -0.001284925 0.002452342 -0.003346979 10 1 0.000145305 -0.000500866 -0.000456153 11 6 -0.000703868 -0.001517622 0.003406948 12 1 0.001712623 0.001068955 0.000716437 13 1 0.001355770 0.001976149 -0.000024140 14 6 0.005270636 0.000324942 -0.003161016 15 1 -0.000086153 0.000359438 0.000988080 16 1 0.000094849 -0.003784540 -0.000716340 ------------------------------------------------------------------- Cartesian Forces: Max 0.005270636 RMS 0.001742059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013432042 RMS 0.002905291 Search for a saddle point. Step number 7 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10181 -0.01448 0.01022 0.01344 0.01583 Eigenvalues --- 0.01737 0.01902 0.01981 0.02522 0.02875 Eigenvalues --- 0.03881 0.04154 0.04604 0.05644 0.06420 Eigenvalues --- 0.07002 0.07465 0.11527 0.12244 0.12415 Eigenvalues --- 0.12673 0.13646 0.14146 0.15460 0.15604 Eigenvalues --- 0.23800 0.25185 0.30906 0.31980 0.36444 Eigenvalues --- 0.36934 0.38388 0.39301 0.39934 0.40001 Eigenvalues --- 0.40110 0.40391 0.40610 0.48058 0.52317 Eigenvalues --- 0.55213 0.62601 Eigenvectors required to have negative eigenvalues: R6 D33 D26 D5 D13 1 -0.27077 -0.25778 -0.25591 -0.21301 -0.21298 D24 D30 D11 R14 D7 1 -0.20754 0.20499 0.18562 0.18546 -0.17998 RFO step: Lambda0=6.088258432D-04 Lambda=-1.46355540D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.06041217 RMS(Int)= 0.00213056 Iteration 2 RMS(Cart)= 0.00264139 RMS(Int)= 0.00101340 Iteration 3 RMS(Cart)= 0.00000727 RMS(Int)= 0.00101339 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00101339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03345 -0.00020 0.00000 -0.00141 -0.00141 2.03204 R2 2.62883 -0.00274 0.00000 -0.01556 -0.01556 2.61327 R3 2.62702 -0.00635 0.00000 0.01026 0.01026 2.63728 R4 2.03162 -0.00094 0.00000 0.00918 0.01018 2.04180 R5 2.03221 0.00097 0.00000 0.00348 0.00404 2.03624 R6 3.80558 0.00379 0.00000 0.09947 0.09770 3.90328 R7 4.56653 -0.00139 0.00000 0.04669 0.04658 4.61311 R8 4.89918 -0.00029 0.00000 0.17530 0.17550 5.07468 R9 4.55475 0.00063 0.00000 0.06868 0.06898 4.62373 R10 4.90843 -0.00179 0.00000 0.16210 0.16196 5.07039 R11 2.03096 -0.00041 0.00000 -0.00138 -0.00138 2.02958 R12 2.03429 -0.00044 0.00000 -0.00166 -0.00166 2.03262 R13 2.03186 0.00004 0.00000 0.00178 0.00178 2.03364 R14 2.62778 0.00674 0.00000 -0.01136 -0.01136 2.61642 R15 2.62432 0.00066 0.00000 0.01697 0.01697 2.64130 R16 2.03491 -0.00020 0.00000 0.00330 0.00398 2.03889 R17 2.03360 0.00088 0.00000 0.00136 0.00195 2.03555 R18 2.03114 -0.00051 0.00000 -0.00149 -0.00149 2.02966 R19 2.03390 -0.00013 0.00000 -0.00077 -0.00077 2.03314 A1 2.06455 0.00107 0.00000 0.01059 0.01042 2.07497 A2 2.06219 0.00121 0.00000 0.00710 0.00695 2.06914 A3 2.10335 -0.00254 0.00000 -0.02706 -0.02721 2.07614 A4 2.08210 -0.00276 0.00000 0.01492 0.01542 2.09752 A5 2.06298 0.00030 0.00000 -0.01128 -0.01296 2.05002 A6 1.77171 0.00217 0.00000 -0.03060 -0.03056 1.74115 A7 1.55878 0.00063 0.00000 -0.06918 -0.06862 1.49016 A8 1.98036 0.00190 0.00000 0.00918 0.00998 1.99034 A9 1.75839 0.00075 0.00000 0.02271 0.02140 1.77979 A10 2.16370 -0.00128 0.00000 -0.01034 -0.01423 2.14947 A11 1.23313 0.00110 0.00000 -0.01926 -0.02079 1.21234 A12 2.07924 -0.00061 0.00000 -0.01854 -0.01893 2.06030 A13 2.07697 0.00053 0.00000 -0.00199 -0.00238 2.07459 A14 1.98640 0.00041 0.00000 -0.00541 -0.00588 1.98052 A15 2.06754 -0.00530 0.00000 -0.00258 -0.00256 2.06498 A16 2.07394 -0.00665 0.00000 -0.02126 -0.02126 2.05269 A17 2.07944 0.01343 0.00000 0.02211 0.02212 2.10156 A18 1.75502 0.00800 0.00000 0.00750 0.00741 1.76244 A19 1.76508 -0.00160 0.00000 0.01052 0.00931 1.77439 A20 1.53834 0.00611 0.00000 -0.02441 -0.02374 1.51460 A21 2.17163 -0.00274 0.00000 -0.02558 -0.02947 2.14216 A22 2.08587 -0.00371 0.00000 0.00987 0.01008 2.09595 A23 2.07636 -0.00091 0.00000 -0.03870 -0.04005 2.03631 A24 1.96560 0.00253 0.00000 0.03280 0.03383 1.99943 A25 1.23086 0.00211 0.00000 -0.01348 -0.01523 1.21563 A26 2.07634 0.00031 0.00000 -0.00993 -0.01081 2.06554 A27 2.09217 -0.00306 0.00000 -0.02989 -0.03077 2.06140 A28 1.98159 0.00118 0.00000 0.00350 0.00243 1.98402 D1 -0.35164 -0.00064 0.00000 -0.03808 -0.03768 -0.38932 D2 -2.88200 -0.00034 0.00000 -0.06341 -0.06299 -2.94500 D3 1.55811 0.00057 0.00000 -0.02462 -0.02593 1.53219 D4 1.15188 0.00065 0.00000 0.00078 0.00125 1.15313 D5 3.14048 -0.00006 0.00000 -0.00986 -0.00945 3.13102 D6 0.61011 0.00024 0.00000 -0.03519 -0.03477 0.57534 D7 -1.23296 0.00115 0.00000 0.00360 0.00230 -1.23066 D8 -1.63919 0.00123 0.00000 0.02900 0.02947 -1.60972 D9 2.86958 0.00045 0.00000 -0.02518 -0.02509 2.84449 D10 0.30623 -0.00031 0.00000 0.02504 0.02489 0.33113 D11 -0.62207 -0.00016 0.00000 -0.05266 -0.05251 -0.67458 D12 3.09777 -0.00091 0.00000 -0.00244 -0.00253 3.09524 D13 -2.26206 -0.00180 0.00000 0.03424 0.03497 -2.22709 D14 1.45664 0.00004 0.00000 0.00786 0.00870 1.46534 D15 -0.33920 -0.00164 0.00000 -0.08538 -0.08396 -0.42316 D16 1.01139 0.00314 0.00000 0.06283 0.06367 1.07507 D17 -3.12180 0.00144 0.00000 0.07985 0.08070 -3.04110 D18 -3.12229 0.00121 0.00000 0.07631 0.07685 -3.04545 D19 -0.97230 -0.00050 0.00000 0.09333 0.09388 -0.87843 D20 1.54285 0.00106 0.00000 -0.01687 -0.01783 1.52502 D21 1.13767 0.00150 0.00000 0.00686 0.00730 1.14497 D22 -0.36546 -0.00084 0.00000 -0.03856 -0.03838 -0.40384 D23 -2.89505 0.00199 0.00000 -0.05659 -0.05624 -2.95129 D24 -1.22299 -0.00175 0.00000 -0.00723 -0.00820 -1.23118 D25 -1.62817 -0.00131 0.00000 0.01650 0.01694 -1.61123 D26 -3.13129 -0.00366 0.00000 -0.02892 -0.02875 3.12314 D27 0.62230 -0.00082 0.00000 -0.04695 -0.04661 0.57569 D28 2.87793 -0.00107 0.00000 -0.03137 -0.03109 2.84684 D29 0.30187 0.00159 0.00000 0.03797 0.03771 0.33958 D30 -0.64081 0.00207 0.00000 -0.03696 -0.03670 -0.67751 D31 3.06632 0.00473 0.00000 0.03237 0.03210 3.09841 D32 -0.33699 -0.00107 0.00000 -0.08997 -0.08640 -0.42339 D33 -2.24878 -0.00693 0.00000 0.00289 0.00374 -2.24503 D34 1.46520 -0.00229 0.00000 -0.00846 -0.00704 1.45816 Item Value Threshold Converged? Maximum Force 0.013432 0.000450 NO RMS Force 0.002905 0.000300 NO Maximum Displacement 0.184334 0.001800 NO RMS Displacement 0.061350 0.001200 NO Predicted change in Energy=-2.214975D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.739600 2.348161 2.819914 2 1 0 -2.671948 2.617207 2.356632 3 6 0 -1.756533 1.499976 3.912004 4 1 0 -2.651730 1.400718 4.508822 5 1 0 -0.841894 1.391791 4.471298 6 6 0 -0.565720 2.466444 2.074473 7 1 0 0.369548 2.470065 2.602440 8 1 0 -0.566686 3.093105 1.200260 9 6 0 -0.468500 -0.223735 2.286408 10 1 0 0.420039 -0.529780 2.810764 11 6 0 -1.684294 -0.321929 2.941522 12 1 0 -1.801977 -1.011479 3.762967 13 1 0 -2.568849 -0.184063 2.342486 14 6 0 -0.314887 0.651273 1.207348 15 1 0 -1.127122 0.750529 0.511646 16 1 0 0.656492 0.727942 0.751187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075309 0.000000 3 C 1.382883 2.122585 0.000000 4 H 2.140570 2.472281 1.080472 0.000000 5 H 2.108931 3.053286 1.077534 1.810247 0.000000 6 C 1.395588 2.130385 2.393453 3.378352 2.641197 7 H 2.123832 3.054958 2.678853 3.729064 2.474449 8 H 2.133998 2.448633 3.362641 4.261240 3.697283 9 C 2.918042 3.595978 2.696808 3.513469 2.742826 10 H 3.598148 4.435104 3.173343 4.005744 2.835893 11 C 2.673429 3.155324 2.065524 2.521879 2.446771 12 H 3.490046 3.987729 2.516284 2.664033 2.683133 13 H 2.706982 2.803202 2.441153 2.685407 3.161887 14 C 2.740365 3.277420 3.180220 4.113664 3.388137 15 H 2.873266 3.045480 3.538399 4.327192 4.021370 16 H 3.556121 4.150336 4.050863 5.051414 4.065106 6 7 8 9 10 6 C 0.000000 7 H 1.074006 0.000000 8 H 1.075618 1.797449 0.000000 9 C 2.700265 2.838796 3.491530 0.000000 10 H 3.239013 3.007494 4.085663 1.076158 0.000000 11 C 3.126980 3.482596 3.992931 1.384547 2.118612 12 H 4.058977 4.264211 4.994099 2.139843 2.464971 13 H 3.333098 3.968142 4.006640 2.101472 3.045038 14 C 2.027232 2.392224 2.454790 1.397714 2.122721 15 H 2.387879 3.093258 2.505182 2.129026 3.052678 16 H 2.503454 2.558216 2.700338 2.127956 2.424795 11 12 13 14 15 11 C 0.000000 12 H 1.078935 0.000000 13 H 1.077166 1.813966 0.000000 14 C 2.414489 3.392251 2.658321 0.000000 15 H 2.713836 3.759148 2.510780 1.074048 0.000000 16 H 3.373288 4.259164 3.710365 1.075890 1.799770 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 -1.419033 0.200717 -0.290704 2 1 0 -1.789061 0.220997 -1.300138 3 6 0 -1.175254 -1.022261 0.307008 4 1 0 -1.667911 -1.912424 -0.056750 5 1 0 -0.985679 -1.027868 1.367720 6 6 0 -0.778646 1.336023 0.207945 7 1 0 -0.661544 1.423391 1.271967 8 1 0 -0.935536 2.279213 -0.284734 9 6 0 1.407626 -0.247209 0.278796 10 1 0 1.766992 -0.350581 1.287897 11 6 0 0.772976 -1.329666 -0.306419 12 1 0 0.961045 -2.328112 0.056676 13 1 0 0.586249 -1.266144 -1.365374 14 6 0 1.185855 1.046899 -0.200482 15 1 0 1.097978 1.189732 -1.261357 16 1 0 1.666317 1.864773 0.307235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6204216 3.9331690 2.4488515 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 230.9567307475 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\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\GuessTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976021 -0.003104 -0.001045 0.217651 Ang= -25.15 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=4724623. 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) = -231.617555934 A.U. after 13 cycles NFock= 13 Conv=0.98D-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 0.002592257 -0.006335397 -0.004056397 2 1 -0.000250589 0.001087554 0.000835613 3 6 -0.001282555 0.004161164 0.004894963 4 1 0.002126425 -0.002076172 -0.003867991 5 1 -0.003024633 -0.002580537 -0.000387501 6 6 0.004491722 -0.001114542 -0.004263649 7 1 0.000590396 -0.000047097 0.000169020 8 1 0.000025916 0.000732310 -0.000047781 9 6 0.001424080 0.005668238 0.004164085 10 1 -0.000175257 -0.001933408 -0.000501219 11 6 -0.000579325 -0.005755270 -0.005491582 12 1 0.000909421 0.003760756 -0.000473970 13 1 -0.000762863 -0.000208161 0.004856652 14 6 -0.005749975 0.001954686 0.004161684 15 1 -0.000460828 -0.000146833 -0.000443430 16 1 0.000125809 0.002832709 0.000451504 ------------------------------------------------------------------- Cartesian Forces: Max 0.006335397 RMS 0.002922113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016066638 RMS 0.004177510 Search for a saddle point. Step number 8 out of a maximum of 91 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 --- -0.11620 -0.00179 0.01022 0.01345 0.01583 Eigenvalues --- 0.01737 0.01903 0.02032 0.02531 0.02860 Eigenvalues --- 0.03877 0.04172 0.04613 0.05578 0.06478 Eigenvalues --- 0.06936 0.07722 0.11587 0.12224 0.12411 Eigenvalues --- 0.12649 0.13673 0.14176 0.15421 0.15657 Eigenvalues --- 0.24332 0.25973 0.30818 0.32539 0.36318 Eigenvalues --- 0.36791 0.38685 0.39312 0.39937 0.40001 Eigenvalues --- 0.40390 0.40459 0.41009 0.48053 0.52997 Eigenvalues --- 0.55382 0.63248 Eigenvectors required to have negative eigenvalues: R6 D33 D13 D30 D26 1 -0.31244 -0.25518 -0.22196 0.22156 -0.20200 D11 R14 R3 R8 D24 1 0.20140 0.18783 -0.18336 -0.17615 -0.16654 RFO step: Lambda0=1.693188657D-03 Lambda=-5.26023166D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.529 Iteration 1 RMS(Cart)= 0.04948028 RMS(Int)= 0.00182634 Iteration 2 RMS(Cart)= 0.00290223 RMS(Int)= 0.00053874 Iteration 3 RMS(Cart)= 0.00000384 RMS(Int)= 0.00053874 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03204 0.00013 0.00000 0.00041 0.00041 2.03245 R2 2.61327 0.00242 0.00000 -0.00029 -0.00029 2.61298 R3 2.63728 0.00647 0.00000 -0.00024 -0.00024 2.63704 R4 2.04180 0.00019 0.00000 -0.00162 -0.00117 2.04062 R5 2.03624 -0.00296 0.00000 -0.00449 -0.00414 2.03210 R6 3.90328 -0.00605 0.00000 -0.02678 -0.02798 3.87530 R7 4.61311 0.00003 0.00000 -0.07565 -0.07542 4.53769 R8 5.07468 -0.00202 0.00000 -0.17421 -0.17427 4.90041 R9 4.62373 -0.00167 0.00000 -0.07675 -0.07654 4.54719 R10 5.07039 -0.00062 0.00000 -0.17582 -0.17589 4.89450 R11 2.02958 0.00060 0.00000 -0.00038 -0.00038 2.02920 R12 2.03262 0.00047 0.00000 -0.00004 -0.00004 2.03258 R13 2.03364 0.00016 0.00000 -0.00010 -0.00010 2.03354 R14 2.61642 -0.00736 0.00000 -0.00155 -0.00155 2.61486 R15 2.64130 -0.00098 0.00000 -0.00115 -0.00115 2.64014 R16 2.03889 -0.00063 0.00000 -0.00132 -0.00087 2.03802 R17 2.03555 -0.00273 0.00000 -0.00468 -0.00435 2.03120 R18 2.02966 0.00062 0.00000 -0.00032 -0.00032 2.02934 R19 2.03314 0.00012 0.00000 -0.00013 -0.00013 2.03301 A1 2.07497 -0.00007 0.00000 -0.00609 -0.00609 2.06888 A2 2.06914 -0.00014 0.00000 -0.00480 -0.00480 2.06434 A3 2.07614 0.00025 0.00000 0.01227 0.01226 2.08840 A4 2.09752 0.00610 0.00000 -0.01635 -0.01615 2.08137 A5 2.05002 0.00005 0.00000 0.01414 0.01359 2.06361 A6 1.74115 -0.00698 0.00000 0.02638 0.02649 1.76763 A7 1.49016 -0.00337 0.00000 0.05417 0.05509 1.54525 A8 1.99034 -0.00380 0.00000 0.00990 0.01014 2.00048 A9 1.77979 -0.00027 0.00000 -0.01160 -0.01222 1.76757 A10 2.14947 0.00245 0.00000 -0.01788 -0.02011 2.12936 A11 1.21234 -0.00100 0.00000 0.05774 0.05691 1.26925 A12 2.06030 0.00021 0.00000 0.00188 0.00187 2.06218 A13 2.07459 -0.00034 0.00000 -0.00333 -0.00333 2.07126 A14 1.98052 -0.00009 0.00000 -0.00026 -0.00026 1.98026 A15 2.06498 0.00693 0.00000 -0.00336 -0.00339 2.06159 A16 2.05269 0.00765 0.00000 -0.00007 -0.00009 2.05260 A17 2.10156 -0.01607 0.00000 0.00736 0.00734 2.10890 A18 1.76244 -0.01256 0.00000 0.02250 0.02262 1.78505 A19 1.77439 0.00189 0.00000 -0.01149 -0.01211 1.76228 A20 1.51460 -0.00865 0.00000 0.05026 0.05120 1.56579 A21 2.14216 0.00352 0.00000 -0.01689 -0.01909 2.12307 A22 2.09595 0.00699 0.00000 -0.01625 -0.01608 2.07987 A23 2.03631 0.00107 0.00000 0.01561 0.01504 2.05136 A24 1.99943 -0.00418 0.00000 0.01044 0.01068 2.01011 A25 1.21563 -0.00188 0.00000 0.05690 0.05608 1.27171 A26 2.06554 -0.00067 0.00000 0.00111 0.00111 2.06665 A27 2.06140 0.00273 0.00000 -0.00008 -0.00008 2.06132 A28 1.98402 -0.00055 0.00000 -0.00064 -0.00064 1.98338 D1 -0.38932 0.00312 0.00000 0.05547 0.05565 -0.33367 D2 -2.94500 0.00013 0.00000 0.03790 0.03815 -2.90685 D3 1.53219 0.00045 0.00000 0.05281 0.05206 1.58425 D4 1.15313 -0.00076 0.00000 0.02347 0.02379 1.17692 D5 3.13102 0.00305 0.00000 0.05255 0.05274 -3.09943 D6 0.57534 0.00006 0.00000 0.03499 0.03523 0.61057 D7 -1.23066 0.00037 0.00000 0.04989 0.04914 -1.18151 D8 -1.60972 -0.00084 0.00000 0.02056 0.02088 -1.58884 D9 2.84449 0.00003 0.00000 0.00409 0.00409 2.84858 D10 0.33113 0.00043 0.00000 0.00701 0.00701 0.33814 D11 -0.67458 0.00012 0.00000 0.00670 0.00670 -0.66788 D12 3.09524 0.00051 0.00000 0.00962 0.00962 3.10487 D13 -2.22709 0.00702 0.00000 -0.00396 -0.00299 -2.23007 D14 1.46534 0.00104 0.00000 -0.01167 -0.01095 1.45440 D15 -0.42316 0.00411 0.00000 0.06966 0.07006 -0.35310 D16 1.07507 -0.00797 0.00000 -0.08076 -0.08024 0.99483 D17 -3.04110 -0.00445 0.00000 -0.09416 -0.09381 -3.13491 D18 -3.04545 -0.00407 0.00000 -0.09269 -0.09231 -3.13776 D19 -0.87843 -0.00054 0.00000 -0.10609 -0.10588 -0.98431 D20 1.52502 0.00034 0.00000 0.05966 0.05893 1.58394 D21 1.14497 -0.00106 0.00000 0.03006 0.03042 1.17539 D22 -0.40384 0.00372 0.00000 0.06514 0.06528 -0.33856 D23 -2.95129 -0.00166 0.00000 0.04395 0.04416 -2.90713 D24 -1.23118 0.00282 0.00000 0.04838 0.04766 -1.18353 D25 -1.61123 0.00143 0.00000 0.01878 0.01915 -1.59208 D26 3.12314 0.00621 0.00000 0.05386 0.05401 -3.10603 D27 0.57569 0.00082 0.00000 0.03268 0.03289 0.60858 D28 2.84684 0.00127 0.00000 -0.00068 -0.00069 2.84615 D29 0.33958 -0.00101 0.00000 -0.00111 -0.00112 0.33846 D30 -0.67751 -0.00131 0.00000 0.00979 0.00980 -0.66771 D31 3.09841 -0.00358 0.00000 0.00937 0.00938 3.10779 D32 -0.42339 0.00337 0.00000 0.06863 0.06910 -0.35428 D33 -2.24503 0.01198 0.00000 -0.00111 -0.00012 -2.24515 D34 1.45816 0.00321 0.00000 -0.01191 -0.01124 1.44692 Item Value Threshold Converged? Maximum Force 0.016067 0.000450 NO RMS Force 0.004178 0.000300 NO Maximum Displacement 0.165449 0.001800 NO RMS Displacement 0.048671 0.001200 NO Predicted change in Energy=-1.832913D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.725822 2.355878 2.811146 2 1 0 -2.643834 2.655822 2.337819 3 6 0 -1.790318 1.497835 3.893521 4 1 0 -2.721643 1.394447 4.430198 5 1 0 -0.909190 1.373304 4.497235 6 6 0 -0.541258 2.457993 2.080604 7 1 0 0.388764 2.427107 2.616483 8 1 0 -0.519012 3.104362 1.221175 9 6 0 -0.463410 -0.218748 2.275038 10 1 0 0.439070 -0.537273 2.767048 11 6 0 -1.656636 -0.326904 2.967287 12 1 0 -1.714426 -0.991813 3.814434 13 1 0 -2.567631 -0.220213 2.406891 14 6 0 -0.337356 0.663196 1.198850 15 1 0 -1.170252 0.775991 0.530435 16 1 0 0.619296 0.735242 0.712005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075524 0.000000 3 C 1.382727 2.118876 0.000000 4 H 2.130103 2.444416 1.079851 0.000000 5 H 2.115476 3.052363 1.075344 1.813815 0.000000 6 C 1.395460 2.127469 2.401816 3.377247 2.674328 7 H 2.124722 3.053952 2.691240 3.745742 2.516429 8 H 2.131813 2.441916 3.367281 4.251261 3.725771 9 C 2.917155 3.608510 2.706811 3.513791 2.769749 10 H 3.613728 4.459193 3.221921 4.060508 2.908893 11 C 2.688212 3.204286 2.050720 2.497479 2.406268 12 H 3.494818 4.043444 2.492060 2.662310 2.590058 13 H 2.740129 2.877874 2.401244 2.593187 3.107935 14 C 2.718916 3.253867 3.173164 4.081809 3.422074 15 H 2.829548 2.995305 3.495124 4.242341 4.020005 16 H 3.540117 4.120670 4.063229 5.041962 4.131750 6 7 8 9 10 6 C 0.000000 7 H 1.073807 0.000000 8 H 1.075596 1.797113 0.000000 9 C 2.684922 2.800596 3.486657 0.000000 10 H 3.225503 2.968628 4.070522 1.076106 0.000000 11 C 3.128247 3.448378 4.014559 1.383725 2.115736 12 H 4.035301 4.188975 4.993261 2.128946 2.437452 13 H 3.374231 3.973979 4.081123 2.108349 3.044749 14 C 2.010065 2.376619 2.448017 1.397103 2.122077 15 H 2.372296 3.083556 2.514468 2.129031 3.052379 16 H 2.487533 2.557849 2.677261 2.127303 2.423835 11 12 13 14 15 11 C 0.000000 12 H 1.078472 0.000000 13 H 1.074866 1.817830 0.000000 14 C 2.418299 3.387722 2.685871 0.000000 15 H 2.718676 3.769073 2.542869 1.073879 0.000000 16 H 3.375547 4.249005 3.733904 1.075821 1.799197 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 -1.421545 0.199669 -0.274443 2 1 0 -1.815648 0.247378 -1.274022 3 6 0 -1.165076 -1.042610 0.275920 4 1 0 -1.635779 -1.915997 -0.150357 5 1 0 -0.984340 -1.102696 1.334262 6 6 0 -0.778778 1.327622 0.237300 7 1 0 -0.631174 1.388580 1.299166 8 1 0 -0.963702 2.281144 -0.224767 9 6 0 1.414112 -0.221327 0.265559 10 1 0 1.810543 -0.299453 1.262927 11 6 0 0.788785 -1.330338 -0.276431 12 1 0 0.981270 -2.302538 0.148868 13 1 0 0.594533 -1.324130 -1.333581 14 6 0 1.157548 1.059241 -0.230646 15 1 0 1.030486 1.180712 -1.290041 16 1 0 1.643536 1.893459 0.243997 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6160584 3.9641840 2.4474797 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 231.2105313924 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\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\GuessTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000445 -0.003190 -0.005400 Ang= -0.72 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=4724581. 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) = -231.618721874 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000401080 -0.006724803 -0.003254383 2 1 -0.000228491 0.000499370 0.000295288 3 6 -0.000623914 0.005310562 0.004181621 4 1 0.002954701 -0.001485101 -0.001531534 5 1 -0.001996921 -0.001094491 0.000529822 6 6 0.005936305 -0.001847969 -0.003493486 7 1 0.000665527 0.000780824 0.000522934 8 1 0.000182752 0.000562061 -0.000284859 9 6 0.001215616 0.004303245 0.005127549 10 1 0.000071937 -0.000793015 -0.000097254 11 6 -0.000137574 -0.005773422 -0.005744376 12 1 -0.001106035 0.002349785 -0.001310328 13 1 -0.001194779 -0.001227438 0.003224197 14 6 -0.006013846 0.003469292 0.002486156 15 1 -0.000369459 -0.000850938 -0.000959440 16 1 0.000243102 0.002522038 0.000308092 ------------------------------------------------------------------- Cartesian Forces: Max 0.006724803 RMS 0.002782216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015640511 RMS 0.004250862 Search for a saddle point. Step number 9 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16664 0.00779 0.01026 0.01422 0.01585 Eigenvalues --- 0.01740 0.01916 0.02143 0.02521 0.02871 Eigenvalues --- 0.03918 0.04220 0.04848 0.05584 0.06873 Eigenvalues --- 0.07056 0.08136 0.11691 0.12226 0.12417 Eigenvalues --- 0.12685 0.13732 0.14186 0.15478 0.15751 Eigenvalues --- 0.24970 0.26779 0.31191 0.33610 0.36547 Eigenvalues --- 0.36987 0.39015 0.39321 0.39940 0.40005 Eigenvalues --- 0.40390 0.40527 0.44283 0.48061 0.54392 Eigenvalues --- 0.56060 0.64514 Eigenvectors required to have negative eigenvalues: R6 D33 D13 D26 D30 1 0.29031 0.25375 0.24000 0.20888 -0.20871 D11 R14 R3 D5 D24 1 -0.20817 -0.19155 0.18940 0.18763 0.17842 RFO step: Lambda0=1.600778422D-03 Lambda=-2.74815877D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02739325 RMS(Int)= 0.00043309 Iteration 2 RMS(Cart)= 0.00039211 RMS(Int)= 0.00022613 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00022613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03245 0.00020 0.00000 0.00042 0.00042 2.03287 R2 2.61298 0.00101 0.00000 0.01056 0.01056 2.62353 R3 2.63704 0.00743 0.00000 -0.00970 -0.00970 2.62734 R4 2.04062 0.00026 0.00000 -0.00679 -0.00670 2.03392 R5 2.03210 -0.00308 0.00000 -0.00162 -0.00150 2.03061 R6 3.87530 -0.00636 0.00000 -0.04964 -0.05002 3.82528 R7 4.53769 0.00101 0.00000 -0.00752 -0.00761 4.53008 R8 4.90041 -0.00077 0.00000 -0.06342 -0.06328 4.83713 R9 4.54719 -0.00048 0.00000 -0.01555 -0.01560 4.53158 R10 4.89450 0.00042 0.00000 -0.06001 -0.05990 4.83460 R11 2.02920 0.00081 0.00000 0.00115 0.00115 2.03035 R12 2.03258 0.00057 0.00000 0.00073 0.00073 2.03331 R13 2.03354 0.00025 0.00000 -0.00038 -0.00038 2.03317 R14 2.61486 -0.00694 0.00000 0.00911 0.00911 2.62398 R15 2.64014 0.00128 0.00000 -0.01212 -0.01212 2.62803 R16 2.03802 -0.00037 0.00000 -0.00484 -0.00477 2.03325 R17 2.03120 -0.00295 0.00000 -0.00101 -0.00086 2.03034 R18 2.02934 0.00079 0.00000 0.00095 0.00095 2.03028 R19 2.03301 0.00025 0.00000 0.00036 0.00036 2.03337 A1 2.06888 0.00086 0.00000 -0.00481 -0.00487 2.06400 A2 2.06434 0.00119 0.00000 0.00092 0.00087 2.06521 A3 2.08840 -0.00213 0.00000 0.01007 0.01001 2.09841 A4 2.08137 0.00707 0.00000 -0.00079 -0.00073 2.08064 A5 2.06361 -0.00022 0.00000 0.01221 0.01187 2.07549 A6 1.76763 -0.00813 0.00000 0.00291 0.00280 1.77043 A7 1.54525 -0.00407 0.00000 0.02088 0.02087 1.56613 A8 2.00048 -0.00437 0.00000 -0.01652 -0.01631 1.98418 A9 1.76757 -0.00042 0.00000 -0.01059 -0.01085 1.75672 A10 2.12936 0.00275 0.00000 0.01510 0.01416 2.14352 A11 1.26925 -0.00188 0.00000 -0.00172 -0.00208 1.26717 A12 2.06218 -0.00026 0.00000 0.00965 0.00940 2.07158 A13 2.07126 -0.00001 0.00000 0.00699 0.00675 2.07801 A14 1.98026 -0.00022 0.00000 0.00588 0.00558 1.98585 A15 2.06159 0.00674 0.00000 0.00145 0.00140 2.06299 A16 2.05260 0.00757 0.00000 0.00966 0.00963 2.06223 A17 2.10890 -0.01564 0.00000 -0.00551 -0.00555 2.10336 A18 1.78505 -0.01283 0.00000 -0.01065 -0.01081 1.77424 A19 1.76228 0.00133 0.00000 -0.00641 -0.00660 1.75568 A20 1.56579 -0.00850 0.00000 0.00505 0.00506 1.57086 A21 2.12307 0.00371 0.00000 0.02040 0.01951 2.14258 A22 2.07987 0.00781 0.00000 0.00004 0.00004 2.07991 A23 2.05136 0.00062 0.00000 0.02084 0.02060 2.07195 A24 2.01011 -0.00471 0.00000 -0.02308 -0.02283 1.98728 A25 1.27171 -0.00259 0.00000 -0.00419 -0.00462 1.26709 A26 2.06665 -0.00096 0.00000 0.00600 0.00573 2.07239 A27 2.06132 0.00243 0.00000 0.01378 0.01351 2.07483 A28 1.98338 -0.00058 0.00000 0.00353 0.00322 1.98660 D1 -0.33367 0.00258 0.00000 0.00824 0.00827 -0.32540 D2 -2.90685 -0.00065 0.00000 0.02304 0.02311 -2.88374 D3 1.58425 -0.00043 0.00000 -0.00305 -0.00338 1.58087 D4 1.17692 -0.00122 0.00000 -0.01279 -0.01261 1.16432 D5 -3.09943 0.00252 0.00000 -0.01000 -0.00995 -3.10938 D6 0.61057 -0.00071 0.00000 0.00480 0.00489 0.61547 D7 -1.18151 -0.00049 0.00000 -0.02129 -0.02160 -1.20311 D8 -1.58884 -0.00127 0.00000 -0.03103 -0.03083 -1.61967 D9 2.84858 -0.00067 0.00000 0.01812 0.01816 2.86674 D10 0.33814 0.00023 0.00000 -0.02128 -0.02137 0.31677 D11 -0.66788 -0.00068 0.00000 0.03508 0.03517 -0.63270 D12 3.10487 0.00022 0.00000 -0.00431 -0.00436 3.10051 D13 -2.23007 0.00787 0.00000 -0.01090 -0.01091 -2.24098 D14 1.45440 0.00122 0.00000 -0.00122 -0.00117 1.45323 D15 -0.35310 0.00406 0.00000 0.03996 0.04033 -0.31277 D16 0.99483 -0.00826 0.00000 -0.02038 -0.02029 0.97453 D17 -3.13491 -0.00405 0.00000 -0.02682 -0.02670 3.12158 D18 -3.13776 -0.00375 0.00000 -0.02407 -0.02404 3.12139 D19 -0.98431 0.00046 0.00000 -0.03051 -0.03045 -1.01476 D20 1.58394 -0.00064 0.00000 -0.00169 -0.00190 1.58204 D21 1.17539 -0.00147 0.00000 -0.01053 -0.01038 1.16501 D22 -0.33856 0.00297 0.00000 0.01334 0.01337 -0.32519 D23 -2.90713 -0.00229 0.00000 0.02473 0.02473 -2.88240 D24 -1.18353 0.00159 0.00000 -0.02053 -0.02073 -1.20425 D25 -1.59208 0.00075 0.00000 -0.02937 -0.02920 -1.62128 D26 -3.10603 0.00520 0.00000 -0.00550 -0.00545 -3.11148 D27 0.60858 -0.00006 0.00000 0.00589 0.00591 0.61450 D28 2.84615 0.00039 0.00000 0.02001 0.02006 2.86620 D29 0.33846 -0.00085 0.00000 -0.01946 -0.01956 0.31890 D30 -0.66771 -0.00196 0.00000 0.03707 0.03717 -0.63054 D31 3.10779 -0.00321 0.00000 -0.00239 -0.00244 3.10535 D32 -0.35428 0.00357 0.00000 0.04028 0.04090 -0.31338 D33 -2.24515 0.01212 0.00000 0.00073 0.00064 -2.24451 D34 1.44692 0.00309 0.00000 0.00489 0.00493 1.45185 Item Value Threshold Converged? Maximum Force 0.015641 0.000450 NO RMS Force 0.004251 0.000300 NO Maximum Displacement 0.075414 0.001800 NO RMS Displacement 0.027372 0.001200 NO Predicted change in Energy=-5.931955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.707225 2.342709 2.794555 2 1 0 -2.620046 2.642037 2.310414 3 6 0 -1.790927 1.482473 3.881019 4 1 0 -2.729789 1.377388 4.396704 5 1 0 -0.933259 1.364345 4.517505 6 6 0 -0.515352 2.465795 2.089357 7 1 0 0.411533 2.418612 2.630674 8 1 0 -0.482119 3.108884 1.227344 9 6 0 -0.462310 -0.199756 2.279039 10 1 0 0.445237 -0.505684 2.769286 11 6 0 -1.657582 -0.322745 2.974930 12 1 0 -1.702626 -0.976280 3.828469 13 1 0 -2.581273 -0.254677 2.430394 14 6 0 -0.362823 0.663968 1.193633 15 1 0 -1.210159 0.775074 0.542503 16 1 0 0.585063 0.764083 0.694344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075748 0.000000 3 C 1.388314 2.121044 0.000000 4 H 2.131751 2.442128 1.076307 0.000000 5 H 2.127152 3.057613 1.074552 1.800634 0.000000 6 C 1.390329 2.123597 2.409162 3.378196 2.698840 7 H 2.126441 3.056625 2.700101 3.751121 2.545599 8 H 2.131680 2.441663 3.376415 4.253815 3.751280 9 C 2.877447 3.568277 2.676090 3.480424 2.771089 10 H 3.570304 4.417542 3.192044 4.034258 2.907495 11 C 2.672012 3.187139 2.024251 2.462016 2.398011 12 H 3.476303 4.029686 2.460899 2.630153 2.558363 13 H 2.764595 2.899457 2.397217 2.559700 3.113392 14 C 2.681145 3.202345 3.151424 4.046128 3.444423 15 H 2.788600 2.932378 3.461704 4.186516 4.027971 16 H 3.486765 4.051064 4.039345 5.007180 4.157183 6 7 8 9 10 6 C 0.000000 7 H 1.074414 0.000000 8 H 1.075981 1.801229 0.000000 9 C 2.672818 2.782643 3.471823 0.000000 10 H 3.196048 2.927774 4.037658 1.075907 0.000000 11 C 3.140841 3.451780 4.026394 1.388548 2.120755 12 H 4.035097 4.174886 4.994402 2.131222 2.440624 13 H 3.432973 4.017894 4.143347 2.125072 3.055751 14 C 2.017961 2.396558 2.448057 1.390691 2.122199 15 H 2.394588 3.113127 2.538842 2.127235 3.056018 16 H 2.460243 2.552832 2.630791 2.130078 2.436646 11 12 13 14 15 11 C 0.000000 12 H 1.075949 0.000000 13 H 1.074410 1.802039 0.000000 14 C 2.413093 3.380509 2.700927 0.000000 15 H 2.705937 3.755974 2.550387 1.074381 0.000000 16 H 3.378124 4.252661 3.751990 1.076012 1.801666 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 -1.409800 0.074487 -0.281648 2 1 0 -1.793441 0.091201 -1.286523 3 6 0 -1.044618 -1.149544 0.262233 4 1 0 -1.419720 -2.054945 -0.182720 5 1 0 -0.890914 -1.221541 1.323296 6 6 0 -0.907175 1.255675 0.252372 7 1 0 -0.762310 1.320794 1.314981 8 1 0 -1.172263 2.191594 -0.207540 9 6 0 1.408140 -0.079437 0.279799 10 1 0 1.793905 -0.106319 1.283810 11 6 0 0.907555 -1.255605 -0.262517 12 1 0 1.181131 -2.196293 0.182373 13 1 0 0.746264 -1.307150 -1.323501 14 6 0 1.044410 1.153575 -0.250678 15 1 0 0.905154 1.238260 -1.312624 16 1 0 1.421118 2.049494 0.211083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915123 4.0340498 2.4740914 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 231.7742930073 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\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\GuessTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998855 0.001431 0.002571 -0.047741 Ang= 5.48 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=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) = -231.619291118 A.U. after 12 cycles NFock= 12 Conv=0.65D-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 0.000399470 -0.000303049 0.000275327 2 1 0.000037511 0.000176376 0.000052059 3 6 -0.000608552 0.000799189 0.000483746 4 1 -0.000006488 -0.000174867 -0.000532552 5 1 -0.000069044 -0.000081131 -0.000334470 6 6 0.000172933 -0.000224062 -0.001376704 7 1 0.000068001 -0.000315440 -0.000244433 8 1 -0.000081729 0.000477179 0.000295458 9 6 -0.000153202 -0.000439599 0.000227341 10 1 -0.000032894 -0.000162669 -0.000088710 11 6 0.000515708 -0.000910982 -0.000783806 12 1 0.000185510 0.000211441 0.000128219 13 1 -0.000057577 0.000044008 0.000376957 14 6 -0.000365779 0.000288120 0.001409811 15 1 0.000008057 0.000289861 0.000062568 16 1 -0.000011927 0.000325624 0.000049187 ------------------------------------------------------------------- Cartesian Forces: Max 0.001409811 RMS 0.000436888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001657077 RMS 0.000548636 Search for a saddle point. Step number 10 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15692 0.00264 0.01021 0.01271 0.01579 Eigenvalues --- 0.01761 0.01915 0.02107 0.02579 0.02881 Eigenvalues --- 0.03942 0.04319 0.04972 0.05644 0.07073 Eigenvalues --- 0.07136 0.08308 0.11645 0.12244 0.12451 Eigenvalues --- 0.12840 0.13789 0.14496 0.15710 0.15935 Eigenvalues --- 0.25230 0.27432 0.31138 0.33604 0.36634 Eigenvalues --- 0.37054 0.39018 0.39335 0.39939 0.40008 Eigenvalues --- 0.40390 0.40528 0.44832 0.48066 0.54325 Eigenvalues --- 0.55934 0.65069 Eigenvectors required to have negative eigenvalues: R6 D33 D13 D11 D26 1 0.27971 0.25293 0.23912 -0.21404 0.21133 D30 D5 R3 R14 D24 1 -0.20485 0.19500 0.19085 -0.19066 0.18057 RFO step: Lambda0=2.218582310D-05 Lambda=-2.57658769D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03120678 RMS(Int)= 0.00075212 Iteration 2 RMS(Cart)= 0.00116121 RMS(Int)= 0.00020068 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00020068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03287 -0.00001 0.00000 0.00063 0.00063 2.03350 R2 2.62353 0.00070 0.00000 0.00254 0.00254 2.62608 R3 2.62734 0.00080 0.00000 -0.00113 -0.00113 2.62621 R4 2.03392 0.00008 0.00000 -0.00180 -0.00161 2.03232 R5 2.03061 0.00005 0.00000 -0.00192 -0.00183 2.02878 R6 3.82528 -0.00021 0.00000 -0.02711 -0.02747 3.79781 R7 4.53008 -0.00008 0.00000 -0.04069 -0.04073 4.48935 R8 4.83713 -0.00009 0.00000 -0.10767 -0.10757 4.72956 R9 4.53158 -0.00048 0.00000 -0.04493 -0.04484 4.48674 R10 4.83460 0.00022 0.00000 -0.09811 -0.09817 4.73644 R11 2.03035 -0.00005 0.00000 -0.00108 -0.00108 2.02927 R12 2.03331 0.00005 0.00000 0.00063 0.00063 2.03394 R13 2.03317 -0.00002 0.00000 -0.00054 -0.00054 2.03263 R14 2.62398 -0.00128 0.00000 0.00074 0.00074 2.62471 R15 2.62803 -0.00065 0.00000 -0.00368 -0.00368 2.62435 R16 2.03325 -0.00007 0.00000 0.00090 0.00101 2.03426 R17 2.03034 0.00007 0.00000 -0.00148 -0.00139 2.02895 R18 2.03028 -0.00001 0.00000 -0.00081 -0.00081 2.02947 R19 2.03337 0.00000 0.00000 0.00037 0.00037 2.03373 A1 2.06400 -0.00052 0.00000 -0.00202 -0.00206 2.06195 A2 2.06521 -0.00105 0.00000 -0.00954 -0.00959 2.05562 A3 2.09841 0.00162 0.00000 0.01653 0.01649 2.11490 A4 2.08064 -0.00007 0.00000 -0.01282 -0.01268 2.06796 A5 2.07549 0.00024 0.00000 0.00159 0.00133 2.07682 A6 1.77043 -0.00011 0.00000 0.02504 0.02512 1.79556 A7 1.56613 -0.00013 0.00000 0.04395 0.04420 1.61033 A8 1.98418 -0.00001 0.00000 0.00896 0.00909 1.99326 A9 1.75672 0.00001 0.00000 -0.01021 -0.01042 1.74630 A10 2.14352 -0.00017 0.00000 -0.01075 -0.01149 2.13202 A11 1.26717 0.00015 0.00000 0.02711 0.02678 1.29395 A12 2.07158 0.00040 0.00000 0.01163 0.01162 2.08320 A13 2.07801 -0.00047 0.00000 -0.00784 -0.00785 2.07016 A14 1.98585 -0.00001 0.00000 0.00154 0.00153 1.98738 A15 2.06299 0.00081 0.00000 0.00201 0.00199 2.06498 A16 2.06223 0.00058 0.00000 0.00167 0.00165 2.06388 A17 2.10336 -0.00166 0.00000 0.00007 0.00005 2.10341 A18 1.77424 -0.00129 0.00000 0.00894 0.00911 1.78335 A19 1.75568 0.00045 0.00000 -0.00661 -0.00691 1.74877 A20 1.57086 -0.00126 0.00000 0.02457 0.02485 1.59571 A21 2.14258 0.00010 0.00000 -0.00791 -0.00876 2.13382 A22 2.07991 0.00012 0.00000 -0.01043 -0.01040 2.06952 A23 2.07195 0.00052 0.00000 0.01554 0.01529 2.08724 A24 1.98728 -0.00016 0.00000 -0.00140 -0.00124 1.98604 A25 1.26709 -0.00002 0.00000 0.02767 0.02736 1.29445 A26 2.07239 0.00020 0.00000 0.00909 0.00900 2.08138 A27 2.07483 0.00026 0.00000 0.00408 0.00399 2.07882 A28 1.98660 -0.00014 0.00000 -0.00115 -0.00125 1.98535 D1 -0.32540 0.00044 0.00000 0.03974 0.03991 -0.28549 D2 -2.88374 0.00016 0.00000 0.04101 0.04110 -2.84264 D3 1.58087 0.00036 0.00000 0.03866 0.03845 1.61933 D4 1.16432 0.00035 0.00000 0.02276 0.02275 1.18707 D5 -3.10938 0.00052 0.00000 0.02636 0.02650 -3.08288 D6 0.61547 0.00023 0.00000 0.02763 0.02769 0.64316 D7 -1.20311 0.00044 0.00000 0.02528 0.02505 -1.17807 D8 -1.61967 0.00043 0.00000 0.00938 0.00934 -1.61032 D9 2.86674 0.00030 0.00000 0.01252 0.01255 2.87929 D10 0.31677 0.00044 0.00000 0.00234 0.00236 0.31913 D11 -0.63270 0.00033 0.00000 0.02743 0.02740 -0.60530 D12 3.10051 0.00047 0.00000 0.01724 0.01721 3.11772 D13 -2.24098 0.00027 0.00000 -0.01378 -0.01356 -2.25454 D14 1.45323 0.00002 0.00000 -0.00575 -0.00558 1.44764 D15 -0.31277 0.00015 0.00000 0.04249 0.04245 -0.27032 D16 0.97453 0.00028 0.00000 -0.04257 -0.04237 0.93217 D17 3.12158 0.00011 0.00000 -0.05310 -0.05294 3.06864 D18 3.12139 0.00017 0.00000 -0.05123 -0.05105 3.07033 D19 -1.01476 0.00000 0.00000 -0.06175 -0.06162 -1.07638 D20 1.58204 0.00027 0.00000 0.03890 0.03868 1.62072 D21 1.16501 0.00023 0.00000 0.02481 0.02488 1.18989 D22 -0.32519 0.00054 0.00000 0.04534 0.04540 -0.27979 D23 -2.88240 -0.00030 0.00000 0.03895 0.03905 -2.84335 D24 -1.20425 0.00096 0.00000 0.02680 0.02657 -1.17768 D25 -1.62128 0.00092 0.00000 0.01271 0.01277 -1.60851 D26 -3.11148 0.00123 0.00000 0.03323 0.03329 -3.07819 D27 0.61450 0.00039 0.00000 0.02684 0.02694 0.64144 D28 2.86620 0.00058 0.00000 0.01299 0.01302 2.87922 D29 0.31890 0.00005 0.00000 -0.00821 -0.00823 0.31067 D30 -0.63054 -0.00006 0.00000 0.02516 0.02518 -0.60535 D31 3.10535 -0.00060 0.00000 0.00395 0.00393 3.10928 D32 -0.31338 0.00006 0.00000 0.04444 0.04475 -0.26863 D33 -2.24451 0.00133 0.00000 0.00151 0.00198 -2.24254 D34 1.45185 0.00047 0.00000 -0.00126 -0.00079 1.45106 Item Value Threshold Converged? Maximum Force 0.001657 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.109455 0.001800 NO RMS Displacement 0.031044 0.001200 NO Predicted change in Energy=-1.267560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.696408 2.347905 2.787909 2 1 0 -2.600177 2.675688 2.304476 3 6 0 -1.807831 1.473640 3.862339 4 1 0 -2.765962 1.365978 4.338782 5 1 0 -0.971121 1.353199 4.524149 6 6 0 -0.503197 2.478617 2.087546 7 1 0 0.428593 2.394051 2.614567 8 1 0 -0.469288 3.151489 1.248174 9 6 0 -0.458249 -0.205340 2.279471 10 1 0 0.455177 -0.521887 2.751079 11 6 0 -1.644571 -0.329979 2.990988 12 1 0 -1.659048 -0.963905 3.860901 13 1 0 -2.582296 -0.288351 2.469731 14 6 0 -0.373301 0.659207 1.195978 15 1 0 -1.231357 0.795353 0.564650 16 1 0 0.565381 0.760557 0.679429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076080 0.000000 3 C 1.389660 2.121242 0.000000 4 H 2.124462 2.425125 1.075455 0.000000 5 H 2.128383 3.054464 1.073584 1.804433 0.000000 6 C 1.389728 2.117361 2.421144 3.380257 2.724436 7 H 2.132558 3.057601 2.721339 3.772934 2.586325 8 H 2.126582 2.425458 3.382415 4.244363 3.770636 9 C 2.882812 3.590097 2.673166 3.469199 2.780407 10 H 3.586974 4.445125 3.215313 4.057164 2.948568 11 C 2.686074 3.227773 2.009714 2.439332 2.374280 12 H 3.481493 4.068761 2.442082 2.623353 2.506414 13 H 2.799264 2.968696 2.375661 2.502777 3.084025 14 C 2.671433 3.202177 3.135388 4.012676 3.451918 15 H 2.751285 2.904534 3.415721 4.113964 4.007063 16 H 3.475780 4.040948 4.033800 4.985504 4.182575 6 7 8 9 10 6 C 0.000000 7 H 1.073841 0.000000 8 H 1.076314 1.801924 0.000000 9 C 2.691185 2.766877 3.511694 0.000000 10 H 3.218972 2.919253 4.075175 1.075623 0.000000 11 C 3.163408 3.443841 4.066855 1.388938 2.122104 12 H 4.041254 4.145776 5.017801 2.125619 2.428380 13 H 3.482072 4.035060 4.217760 2.134166 3.059402 14 C 2.030275 2.380150 2.494675 1.388745 2.121249 15 H 2.383864 3.084385 2.568916 2.130656 3.059411 16 H 2.465032 2.536094 2.666564 2.130941 2.438963 11 12 13 14 15 11 C 0.000000 12 H 1.076485 0.000000 13 H 1.073672 1.801143 0.000000 14 C 2.411779 3.374826 2.720289 0.000000 15 H 2.706333 3.760742 2.574642 1.073951 0.000000 16 H 3.378825 4.247777 3.770047 1.076206 1.800737 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 -1.401868 -0.191790 -0.267027 2 1 0 -1.813700 -0.241819 -1.259921 3 6 0 -0.791121 -1.329166 0.247288 4 1 0 -0.979326 -2.273507 -0.231674 5 1 0 -0.626142 -1.397670 1.305905 6 6 0 -1.143898 1.066077 0.264545 7 1 0 -0.967755 1.165960 1.319121 8 1 0 -1.622455 1.921530 -0.180016 9 6 0 1.403195 0.197323 0.272248 10 1 0 1.808525 0.265122 1.266267 11 6 0 1.138724 -1.063557 -0.246777 12 1 0 1.578189 -1.920732 0.233785 13 1 0 1.001421 -1.183213 -1.304890 14 6 0 0.797944 1.323920 -0.269106 15 1 0 0.607629 1.361053 -1.325407 16 1 0 0.995757 2.286439 0.169808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5883333 4.0280066 2.4637551 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 231.6525311706 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\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\GuessTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995220 0.001474 -0.002743 -0.097611 Ang= 11.21 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=4724581. 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) = -231.619042987 A.U. after 13 cycles NFock= 13 Conv=0.53D-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 0.001603246 0.001592389 -0.002290895 2 1 -0.000126905 -0.000465472 -0.000011580 3 6 0.000640892 -0.002155060 0.000014082 4 1 0.000196738 0.000663772 0.001521704 5 1 -0.000024641 0.000619016 0.000713454 6 6 -0.001572152 -0.000017320 0.004338029 7 1 -0.000330793 0.001042988 0.000866248 8 1 0.000381461 -0.001900531 -0.001155513 9 6 0.000826642 0.001905970 -0.003834762 10 1 0.000013697 0.000510307 0.000361817 11 6 -0.001528954 0.001795072 0.003210807 12 1 -0.000636355 -0.000668359 -0.000721371 13 1 0.000386084 -0.000450542 -0.001245562 14 6 0.000233962 -0.001278593 -0.001843127 15 1 -0.000000465 -0.001256240 -0.000167383 16 1 -0.000062458 0.000062601 0.000244051 ------------------------------------------------------------------- Cartesian Forces: Max 0.004338029 RMS 0.001391783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005846503 RMS 0.001430859 Search for a saddle point. Step number 11 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16012 -0.00527 0.00965 0.01068 0.01539 Eigenvalues --- 0.01603 0.01868 0.01919 0.02550 0.02889 Eigenvalues --- 0.03946 0.04549 0.05079 0.05665 0.07096 Eigenvalues --- 0.07267 0.08337 0.11638 0.12241 0.12470 Eigenvalues --- 0.13005 0.13824 0.14721 0.15771 0.16730 Eigenvalues --- 0.25269 0.29451 0.31263 0.33777 0.36680 Eigenvalues --- 0.37130 0.39036 0.39378 0.39941 0.40020 Eigenvalues --- 0.40390 0.40534 0.45720 0.48075 0.54297 Eigenvalues --- 0.56465 0.65942 Eigenvectors required to have negative eigenvalues: R6 D33 D13 D11 D30 1 0.27815 0.25043 0.23460 -0.22174 -0.21187 D26 R3 R14 D5 D24 1 0.20252 0.19407 -0.19241 0.18534 0.17671 RFO step: Lambda0=5.395721347D-05 Lambda=-5.42839036D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12231683 RMS(Int)= 0.01088774 Iteration 2 RMS(Cart)= 0.01482648 RMS(Int)= 0.00292518 Iteration 3 RMS(Cart)= 0.00013288 RMS(Int)= 0.00292437 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00292437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03350 -0.00003 0.00000 -0.00055 -0.00055 2.03295 R2 2.62608 -0.00120 0.00000 0.01485 0.01485 2.64093 R3 2.62621 -0.00343 0.00000 -0.00053 -0.00053 2.62568 R4 2.03232 -0.00004 0.00000 0.01126 0.01185 2.04417 R5 2.02878 -0.00080 0.00000 0.00545 0.00699 2.03577 R6 3.79781 -0.00030 0.00000 -0.11785 -0.12246 3.67535 R7 4.48935 0.00039 0.00000 -0.02690 -0.02800 4.46135 R8 4.72956 0.00061 0.00000 -0.05802 -0.05503 4.67453 R9 4.48674 0.00131 0.00000 0.03137 0.02775 4.51449 R10 4.73644 -0.00014 0.00000 -0.00199 0.00165 4.73808 R11 2.02927 0.00006 0.00000 0.00611 0.00611 2.03537 R12 2.03394 -0.00027 0.00000 0.00093 0.00093 2.03487 R13 2.03263 0.00002 0.00000 0.00080 0.00080 2.03343 R14 2.62471 0.00354 0.00000 0.01822 0.01822 2.64293 R15 2.62435 -0.00015 0.00000 0.00421 0.00421 2.62856 R16 2.03426 0.00019 0.00000 0.00474 0.00576 2.04002 R17 2.02895 -0.00072 0.00000 0.00077 0.00107 2.03001 R18 2.02947 -0.00006 0.00000 0.00482 0.00482 2.03429 R19 2.03373 -0.00017 0.00000 0.00093 0.00093 2.03467 A1 2.06195 0.00193 0.00000 -0.00820 -0.00982 2.05212 A2 2.05562 0.00362 0.00000 0.02184 0.01952 2.07514 A3 2.11490 -0.00585 0.00000 -0.04573 -0.04759 2.06731 A4 2.06796 0.00163 0.00000 -0.02380 -0.02827 2.03969 A5 2.07682 -0.00104 0.00000 -0.02254 -0.02962 2.04720 A6 1.79556 -0.00133 0.00000 0.04833 0.05011 1.84566 A7 1.61033 -0.00047 0.00000 0.11425 0.11705 1.72738 A8 1.99326 -0.00056 0.00000 -0.04917 -0.05241 1.94086 A9 1.74630 0.00006 0.00000 0.04329 0.04065 1.78696 A10 2.13202 0.00088 0.00000 0.06108 0.05233 2.18435 A11 1.29395 -0.00074 0.00000 -0.00928 -0.01687 1.27708 A12 2.08320 -0.00154 0.00000 -0.03340 -0.03395 2.04926 A13 2.07016 0.00198 0.00000 0.03023 0.02968 2.09984 A14 1.98738 -0.00003 0.00000 -0.03373 -0.03440 1.95298 A15 2.06498 -0.00124 0.00000 -0.01553 -0.01556 2.04941 A16 2.06388 -0.00021 0.00000 0.00939 0.00928 2.07316 A17 2.10341 0.00178 0.00000 0.00001 -0.00005 2.10335 A18 1.78335 0.00161 0.00000 0.06883 0.07187 1.85522 A19 1.74877 -0.00096 0.00000 0.05091 0.04657 1.79533 A20 1.59571 0.00237 0.00000 0.14645 0.14992 1.74563 A21 2.13382 0.00017 0.00000 0.02171 0.01441 2.14822 A22 2.06952 0.00126 0.00000 -0.02911 -0.03413 2.03538 A23 2.08724 -0.00184 0.00000 -0.04140 -0.04728 2.03996 A24 1.98604 -0.00020 0.00000 -0.02121 -0.02474 1.96130 A25 1.29445 -0.00031 0.00000 0.01210 0.00632 1.30078 A26 2.08138 -0.00111 0.00000 -0.03028 -0.03172 2.04966 A27 2.07882 0.00016 0.00000 0.00116 -0.00027 2.07855 A28 1.98535 0.00039 0.00000 -0.02241 -0.02420 1.96115 D1 -0.28549 -0.00094 0.00000 -0.04786 -0.04507 -0.33056 D2 -2.84264 -0.00083 0.00000 0.14235 0.14086 -2.70177 D3 1.61933 -0.00103 0.00000 0.02616 0.02444 1.64376 D4 1.18707 -0.00106 0.00000 -0.00788 -0.00570 1.18137 D5 -3.08288 -0.00071 0.00000 0.05285 0.05476 -3.02812 D6 0.64316 -0.00060 0.00000 0.24306 0.24070 0.88385 D7 -1.17807 -0.00079 0.00000 0.12687 0.12427 -1.05380 D8 -1.61032 -0.00082 0.00000 0.09283 0.09413 -1.51619 D9 2.87929 -0.00076 0.00000 -0.03585 -0.03520 2.84409 D10 0.31913 -0.00153 0.00000 0.04326 0.04356 0.36269 D11 -0.60530 -0.00131 0.00000 -0.14185 -0.14216 -0.74746 D12 3.11772 -0.00208 0.00000 -0.06275 -0.06339 3.05433 D13 -2.25454 0.00100 0.00000 -0.04579 -0.04171 -2.29626 D14 1.44764 0.00040 0.00000 0.12894 0.12700 1.57464 D15 -0.27032 0.00012 0.00000 0.15541 0.16120 -0.10912 D16 0.93217 -0.00285 0.00000 -0.18428 -0.18213 0.75003 D17 3.06864 -0.00128 0.00000 -0.17284 -0.17071 2.89793 D18 3.07033 -0.00152 0.00000 -0.17630 -0.17594 2.89440 D19 -1.07638 0.00005 0.00000 -0.16485 -0.16451 -1.24089 D20 1.62072 -0.00089 0.00000 0.10932 0.10667 1.72739 D21 1.18989 -0.00088 0.00000 0.07669 0.07888 1.26877 D22 -0.27979 -0.00130 0.00000 0.01498 0.01831 -0.26148 D23 -2.84335 0.00021 0.00000 0.19335 0.19067 -2.65268 D24 -1.17768 -0.00194 0.00000 0.12751 0.12476 -1.05292 D25 -1.60851 -0.00193 0.00000 0.09488 0.09698 -1.51153 D26 -3.07819 -0.00235 0.00000 0.03317 0.03640 -3.04179 D27 0.64144 -0.00084 0.00000 0.21154 0.20877 0.85021 D28 2.87922 -0.00144 0.00000 -0.09887 -0.09831 2.78091 D29 0.31067 -0.00050 0.00000 0.00594 0.00555 0.31622 D30 -0.60535 -0.00059 0.00000 -0.12184 -0.12145 -0.72680 D31 3.10928 0.00035 0.00000 -0.01703 -0.01758 3.09170 D32 -0.26863 0.00027 0.00000 0.14217 0.14375 -0.12488 D33 -2.24254 -0.00168 0.00000 -0.05509 -0.05117 -2.29371 D34 1.45106 -0.00073 0.00000 0.11731 0.11669 1.56775 Item Value Threshold Converged? Maximum Force 0.005847 0.000450 NO RMS Force 0.001431 0.000300 NO Maximum Displacement 0.347559 0.001800 NO RMS Displacement 0.116556 0.001200 NO Predicted change in Energy=-2.471217D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.676108 2.377567 2.787607 2 1 0 -2.546738 2.703147 2.246015 3 6 0 -1.865564 1.464169 3.828217 4 1 0 -2.866454 1.381788 4.230173 5 1 0 -1.128003 1.449715 4.613284 6 6 0 -0.439616 2.412885 2.154827 7 1 0 0.437709 2.358082 2.777229 8 1 0 -0.285368 3.046959 1.298282 9 6 0 -0.459317 -0.181536 2.222169 10 1 0 0.481411 -0.520264 2.619867 11 6 0 -1.584477 -0.293841 3.045231 12 1 0 -1.488250 -0.930342 3.911832 13 1 0 -2.534157 -0.409196 2.556576 14 6 0 -0.453052 0.706838 1.151861 15 1 0 -1.347099 0.771609 0.555757 16 1 0 0.441425 0.808644 0.561242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075789 0.000000 3 C 1.397519 2.121893 0.000000 4 H 2.118843 2.405222 1.081729 0.000000 5 H 2.120006 3.031149 1.077281 1.781460 0.000000 6 C 1.389450 2.128974 2.394499 3.355557 2.728660 7 H 2.113932 3.050932 2.684906 3.739209 2.578310 8 H 2.144839 2.475925 3.376806 4.246268 3.774979 9 C 2.889517 3.560799 2.695415 3.502908 2.970783 10 H 3.616691 4.438449 3.302480 4.173618 3.231833 11 C 2.685365 3.247558 1.944910 2.419769 2.388963 12 H 3.498776 4.134923 2.425497 2.710485 2.507286 13 H 2.925008 3.127824 2.360844 2.473655 3.108515 14 C 2.638725 3.092886 3.119555 3.969392 3.604008 15 H 2.769206 2.833186 3.384884 4.022697 4.119630 16 H 3.449952 3.918766 4.052781 4.973089 4.392394 6 7 8 9 10 6 C 0.000000 7 H 1.077074 0.000000 8 H 1.076807 1.784567 0.000000 9 C 2.595369 2.749983 3.362589 0.000000 10 H 3.109327 2.882975 3.880673 1.076044 0.000000 11 C 3.070813 3.345707 3.987539 1.398581 2.121343 12 H 3.919677 3.976225 4.908818 2.115271 2.391004 13 H 3.537322 4.066756 4.311075 2.113911 3.018277 14 C 1.979070 2.482314 2.350686 1.390973 2.129329 15 H 2.464616 3.261498 2.618365 2.115081 3.045149 16 H 2.426795 2.703955 2.466072 2.133183 2.450619 11 12 13 14 15 11 C 0.000000 12 H 1.079532 0.000000 13 H 1.074236 1.789479 0.000000 14 C 2.422051 3.371859 2.747682 0.000000 15 H 2.718274 3.765607 2.608962 1.076501 0.000000 16 H 3.389683 4.239595 3.783990 1.076700 1.788916 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 -1.360075 0.430707 -0.271728 2 1 0 -1.693801 0.607438 -1.279058 3 6 0 -1.270970 -0.896482 0.156862 4 1 0 -1.825257 -1.631755 -0.410830 5 1 0 -1.350912 -1.080242 1.215340 6 6 0 -0.556241 1.381040 0.345758 7 1 0 -0.465746 1.332871 1.417942 8 1 0 -0.541028 2.396091 -0.013342 9 6 0 1.368136 -0.358353 0.260771 10 1 0 1.813400 -0.423471 1.238202 11 6 0 0.572733 -1.430037 -0.157386 12 1 0 0.657890 -2.345325 0.408640 13 1 0 0.513825 -1.607420 -1.215237 14 6 0 1.237207 0.892411 -0.333580 15 1 0 1.118975 0.923425 -1.403119 16 1 0 1.827913 1.712667 0.037270 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6171901 4.0968091 2.5059997 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5175872961 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= 1.15D-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\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\GuessTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977452 -0.002912 0.003259 0.211113 Ang= -24.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724623. 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) = -231.612040849 A.U. after 14 cycles NFock= 14 Conv=0.37D-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 -0.000417827 -0.006034583 -0.010268159 2 1 0.001109277 -0.000001524 -0.002077276 3 6 -0.004082439 0.002270243 0.012473383 4 1 0.002213647 -0.001152837 -0.001258021 5 1 0.003336552 -0.006235233 -0.002948572 6 6 -0.004417900 0.018961411 -0.003700891 7 1 0.000987371 -0.010612212 -0.004296760 8 1 -0.003337523 0.004533756 0.002052929 9 6 0.006548034 0.001398094 0.002068217 10 1 0.001521619 0.004227514 0.000083283 11 6 -0.004198715 -0.005412036 -0.000428207 12 1 -0.001357708 0.001114996 -0.000708529 13 1 -0.003724753 0.004893777 0.001187447 14 6 0.005730610 -0.017423984 0.001908162 15 1 -0.001292692 0.010228954 0.004452275 16 1 0.001382447 -0.000756337 0.001460718 ------------------------------------------------------------------- Cartesian Forces: Max 0.018961411 RMS 0.005741395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032506099 RMS 0.007625070 Search for a saddle point. Step number 12 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15918 -0.00008 0.01007 0.01091 0.01580 Eigenvalues --- 0.01829 0.01863 0.02237 0.02555 0.02865 Eigenvalues --- 0.03922 0.04486 0.05002 0.05571 0.06880 Eigenvalues --- 0.07031 0.08167 0.11285 0.12199 0.12429 Eigenvalues --- 0.12882 0.13631 0.14373 0.15721 0.16948 Eigenvalues --- 0.25283 0.29875 0.30923 0.33622 0.36648 Eigenvalues --- 0.37062 0.39044 0.39393 0.39936 0.40025 Eigenvalues --- 0.40390 0.40534 0.47903 0.48286 0.54086 Eigenvalues --- 0.56668 0.66096 Eigenvectors required to have negative eigenvalues: R6 D33 D13 D11 R14 1 0.30042 0.25053 0.23670 -0.19265 -0.19256 R3 D30 D26 R15 D23 1 0.19080 -0.18555 0.18288 0.17097 -0.16599 RFO step: Lambda0=1.892469571D-03 Lambda=-1.24477999D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06873958 RMS(Int)= 0.00269704 Iteration 2 RMS(Cart)= 0.00392276 RMS(Int)= 0.00079926 Iteration 3 RMS(Cart)= 0.00001071 RMS(Int)= 0.00079924 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03295 0.00015 0.00000 0.00201 0.00201 2.03495 R2 2.64093 0.01727 0.00000 -0.00630 -0.00630 2.63462 R3 2.62568 -0.00299 0.00000 0.00492 0.00492 2.63060 R4 2.04417 -0.00359 0.00000 -0.01012 -0.00999 2.03418 R5 2.03577 0.00601 0.00000 -0.00311 -0.00268 2.03308 R6 3.67535 0.00690 0.00000 0.11425 0.11341 3.78876 R7 4.46135 -0.00255 0.00000 0.00807 0.00790 4.46925 R8 4.67453 -0.00141 0.00000 0.01854 0.01914 4.69367 R9 4.51449 -0.00537 0.00000 -0.01576 -0.01654 4.49795 R10 4.73808 -0.00063 0.00000 -0.00864 -0.00798 4.73010 R11 2.03537 -0.00114 0.00000 -0.00494 -0.00494 2.03044 R12 2.03487 0.00056 0.00000 0.00039 0.00039 2.03526 R13 2.03343 0.00003 0.00000 -0.00008 -0.00008 2.03334 R14 2.64293 0.00512 0.00000 -0.01215 -0.01215 2.63078 R15 2.62856 -0.01107 0.00000 -0.00134 -0.00134 2.62721 R16 2.04002 -0.00391 0.00000 -0.00724 -0.00708 2.03294 R17 2.03001 0.00667 0.00000 0.00124 0.00129 2.03130 R18 2.03429 -0.00078 0.00000 -0.00438 -0.00438 2.02992 R19 2.03467 0.00028 0.00000 0.00030 0.00030 2.03497 A1 2.05212 -0.00991 0.00000 0.00154 0.00088 2.05301 A2 2.07514 -0.01923 0.00000 -0.03413 -0.03528 2.03987 A3 2.06731 0.03251 0.00000 0.06092 0.06005 2.12736 A4 2.03969 -0.01275 0.00000 0.00324 0.00191 2.04160 A5 2.04720 0.00541 0.00000 0.03493 0.03228 2.07948 A6 1.84566 0.01097 0.00000 -0.02454 -0.02416 1.82150 A7 1.72738 0.00264 0.00000 -0.04696 -0.04641 1.68097 A8 1.94086 0.00517 0.00000 0.03471 0.03333 1.97418 A9 1.78696 0.00111 0.00000 -0.00426 -0.00463 1.78233 A10 2.18435 -0.00513 0.00000 -0.05515 -0.05584 2.12851 A11 1.27708 0.00445 0.00000 0.04661 0.04567 1.32275 A12 2.04926 0.00877 0.00000 0.03557 0.03551 2.08477 A13 2.09984 -0.00793 0.00000 -0.03518 -0.03524 2.06460 A14 1.95298 0.00205 0.00000 0.02021 0.02014 1.97312 A15 2.04941 -0.00197 0.00000 0.01427 0.01426 2.06367 A16 2.07316 -0.00960 0.00000 -0.01656 -0.01663 2.05653 A17 2.10335 0.01164 0.00000 0.00692 0.00688 2.11023 A18 1.85522 0.00458 0.00000 -0.03701 -0.03616 1.81906 A19 1.79533 0.00344 0.00000 -0.00803 -0.00879 1.78654 A20 1.74563 -0.00310 0.00000 -0.06323 -0.06239 1.68325 A21 2.14822 -0.00321 0.00000 -0.03846 -0.03916 2.10906 A22 2.03538 -0.01155 0.00000 0.01153 0.01001 2.04539 A23 2.03996 0.00717 0.00000 0.04106 0.03856 2.07852 A24 1.96130 0.00436 0.00000 0.02072 0.01902 1.98032 A25 1.30078 0.00295 0.00000 0.03635 0.03567 1.33644 A26 2.04966 0.00861 0.00000 0.03466 0.03419 2.08385 A27 2.07855 -0.00336 0.00000 -0.01116 -0.01163 2.06692 A28 1.96115 0.00085 0.00000 0.01149 0.01092 1.97207 D1 -0.33056 0.00202 0.00000 0.04461 0.04517 -0.28539 D2 -2.70177 0.00259 0.00000 -0.06209 -0.06218 -2.76395 D3 1.64376 0.00408 0.00000 0.02455 0.02446 1.66822 D4 1.18137 0.00289 0.00000 0.03009 0.03104 1.21241 D5 -3.02812 -0.00084 0.00000 -0.01323 -0.01333 -3.04145 D6 0.88385 -0.00027 0.00000 -0.11992 -0.12068 0.76318 D7 -1.05380 0.00122 0.00000 -0.03328 -0.03404 -1.08784 D8 -1.51619 0.00002 0.00000 -0.02775 -0.02746 -1.54365 D9 2.84409 0.00655 0.00000 0.02337 0.02391 2.86800 D10 0.36269 0.00096 0.00000 -0.01797 -0.01747 0.34523 D11 -0.74746 0.01209 0.00000 0.09157 0.09107 -0.65640 D12 3.05433 0.00650 0.00000 0.05023 0.04969 3.10402 D13 -2.29626 -0.01019 0.00000 0.04589 0.04714 -2.24911 D14 1.57464 -0.00210 0.00000 -0.04180 -0.04313 1.53151 D15 -0.10912 -0.00496 0.00000 -0.05181 -0.04998 -0.15910 D16 0.75003 0.02119 0.00000 0.06246 0.06380 0.81383 D17 2.89793 0.01186 0.00000 0.05447 0.05497 2.95290 D18 2.89440 0.01217 0.00000 0.05319 0.05345 2.94785 D19 -1.24089 0.00284 0.00000 0.04521 0.04462 -1.19627 D20 1.72739 0.00234 0.00000 -0.01292 -0.01338 1.71400 D21 1.26877 0.00108 0.00000 -0.00890 -0.00814 1.26063 D22 -0.26148 0.00121 0.00000 0.01591 0.01649 -0.24500 D23 -2.65268 -0.00058 0.00000 -0.08659 -0.08727 -2.73994 D24 -1.05292 0.00421 0.00000 -0.02355 -0.02411 -1.07702 D25 -1.51153 0.00296 0.00000 -0.01953 -0.01886 -1.53040 D26 -3.04179 0.00309 0.00000 0.00528 0.00576 -3.03602 D27 0.85021 0.00130 0.00000 -0.09722 -0.09799 0.75222 D28 2.78091 0.00939 0.00000 0.05172 0.05195 2.83285 D29 0.31622 -0.00033 0.00000 -0.00635 -0.00640 0.30982 D30 -0.72680 0.00912 0.00000 0.06883 0.06888 -0.65792 D31 3.09170 -0.00060 0.00000 0.01076 0.01054 3.10223 D32 -0.12488 -0.00485 0.00000 -0.04100 -0.04010 -0.16499 D33 -2.29371 -0.00465 0.00000 0.05393 0.05526 -2.23844 D34 1.56775 0.00031 0.00000 -0.04006 -0.04067 1.52708 Item Value Threshold Converged? Maximum Force 0.032506 0.000450 NO RMS Force 0.007625 0.000300 NO Maximum Displacement 0.275160 0.001800 NO RMS Displacement 0.070826 0.001200 NO Predicted change in Energy=-5.998157D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.678395 2.362656 2.787824 2 1 0 -2.560608 2.711353 2.278198 3 6 0 -1.852898 1.475272 3.848883 4 1 0 -2.842223 1.402383 4.266790 5 1 0 -1.075024 1.380520 4.586048 6 6 0 -0.474394 2.452790 2.094950 7 1 0 0.452000 2.361988 2.631621 8 1 0 -0.414372 3.133073 1.262140 9 6 0 -0.457362 -0.209946 2.254512 10 1 0 0.473971 -0.555419 2.668083 11 6 0 -1.608556 -0.337035 3.026962 12 1 0 -1.552997 -0.976016 3.890633 13 1 0 -2.565802 -0.359931 2.538487 14 6 0 -0.403447 0.689586 1.195850 15 1 0 -1.272603 0.833146 0.581168 16 1 0 0.519051 0.781806 0.648022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076851 0.000000 3 C 1.394183 2.120330 0.000000 4 H 2.112808 2.397333 1.076440 0.000000 5 H 2.135944 3.050286 1.075862 1.795939 0.000000 6 C 1.392055 2.110148 2.435589 3.380363 2.777785 7 H 2.136114 3.053321 2.753279 3.800858 2.667371 8 H 2.125796 2.411753 3.392477 4.232927 3.815268 9 C 2.897175 3.599748 2.707304 3.512325 2.889143 10 H 3.627972 4.475766 3.306405 4.169652 3.134619 11 C 2.711161 3.280201 2.004923 2.466715 2.380211 12 H 3.518329 4.148724 2.469918 2.731369 2.503063 13 H 2.874394 3.082298 2.365024 2.483785 3.073125 14 C 2.637999 3.148391 3.123587 3.985772 3.524465 15 H 2.715401 2.840164 3.380389 4.046177 4.046940 16 H 3.450595 3.983080 4.043828 4.977827 4.290406 6 7 8 9 10 6 C 0.000000 7 H 1.074461 0.000000 8 H 1.077015 1.794617 0.000000 9 C 2.667566 2.753905 3.487467 0.000000 10 H 3.205807 2.917717 4.046085 1.076000 0.000000 11 C 3.152474 3.418612 4.072140 1.392149 2.124478 12 H 4.018031 4.092358 5.008998 2.112859 2.404190 13 H 3.533003 4.065051 4.296369 2.132758 3.048808 14 C 1.980480 2.364351 2.444411 1.390262 2.118342 15 H 2.356251 3.084797 2.547538 2.133714 3.055135 16 H 2.423370 2.536954 2.603243 2.125503 2.422984 11 12 13 14 15 11 C 0.000000 12 H 1.075784 0.000000 13 H 1.074919 1.798230 0.000000 14 C 2.420581 3.370097 2.753169 0.000000 15 H 2.732050 3.782096 2.631899 1.074186 0.000000 16 H 3.381992 4.230585 3.793908 1.076857 1.793635 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 -1.412121 -0.181988 -0.245682 2 1 0 -1.839652 -0.194952 -1.233941 3 6 0 -0.793614 -1.346767 0.206518 4 1 0 -1.010670 -2.254608 -0.329612 5 1 0 -0.673944 -1.499566 1.264729 6 6 0 -1.115285 1.065856 0.295235 7 1 0 -0.930867 1.154030 1.350073 8 1 0 -1.601501 1.931722 -0.121694 9 6 0 1.414092 0.219668 0.249107 10 1 0 1.866694 0.335875 1.218345 11 6 0 1.149215 -1.069799 -0.203875 12 1 0 1.614602 -1.882253 0.325884 13 1 0 1.058457 -1.244147 -1.260670 14 6 0 0.757914 1.317143 -0.296612 15 1 0 0.549419 1.336505 -1.350191 16 1 0 0.966255 2.292723 0.108926 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5776105 4.0469418 2.4551573 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 231.5891106739 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= 1.15D-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\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\GuessTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977091 0.002466 -0.006704 -0.212702 Ang= 24.58 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) = -231.617440616 A.U. after 14 cycles NFock= 14 Conv=0.29D-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 -0.002959874 -0.004443562 -0.002040857 2 1 -0.000281560 -0.000785033 0.000223893 3 6 0.003629578 0.006406781 0.002823829 4 1 0.000136778 -0.001822737 0.000892974 5 1 0.000951006 -0.001613988 -0.002222931 6 6 0.002328575 0.000830161 0.004123085 7 1 -0.000508355 -0.000009788 0.001187440 8 1 -0.000348998 -0.001222275 -0.000645560 9 6 0.000058412 0.003027402 0.003556335 10 1 0.000017281 0.002039925 0.001439089 11 6 -0.001314352 -0.002932141 -0.004254319 12 1 -0.001999724 0.000166725 0.001218358 13 1 0.000156448 0.001911720 -0.000006822 14 6 0.000745150 -0.000000996 -0.006544699 15 1 -0.000686513 -0.001053525 0.000354361 16 1 0.000076148 -0.000498670 -0.000104175 ------------------------------------------------------------------- Cartesian Forces: Max 0.006544699 RMS 0.002264015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007449512 RMS 0.001867575 Search for a saddle point. Step number 13 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16381 -0.00089 0.00953 0.01063 0.01576 Eigenvalues --- 0.01763 0.01855 0.01901 0.02561 0.02902 Eigenvalues --- 0.03941 0.04569 0.05152 0.05633 0.07027 Eigenvalues --- 0.07223 0.08336 0.11536 0.12236 0.12467 Eigenvalues --- 0.13057 0.13775 0.14628 0.15759 0.17225 Eigenvalues --- 0.25765 0.30676 0.31318 0.33891 0.36930 Eigenvalues --- 0.37114 0.39102 0.39435 0.39940 0.40035 Eigenvalues --- 0.40391 0.40534 0.48040 0.50696 0.54305 Eigenvalues --- 0.57834 0.68062 Eigenvectors required to have negative eigenvalues: R6 D33 D13 R14 R3 1 -0.30351 -0.25813 -0.24790 0.19376 -0.19020 D11 D26 D30 D23 R15 1 0.18310 -0.18150 0.17784 0.17663 -0.17450 RFO step: Lambda0=1.284489769D-05 Lambda=-7.56030565D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.814 Iteration 1 RMS(Cart)= 0.09113729 RMS(Int)= 0.00899506 Iteration 2 RMS(Cart)= 0.01677398 RMS(Int)= 0.00241234 Iteration 3 RMS(Cart)= 0.00010397 RMS(Int)= 0.00241143 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00241143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03495 -0.00013 0.00000 -0.00391 -0.00391 2.03105 R2 2.63462 -0.00597 0.00000 -0.01726 -0.01726 2.61737 R3 2.63060 -0.00108 0.00000 -0.02271 -0.02271 2.60790 R4 2.03418 0.00025 0.00000 -0.00297 -0.00274 2.03143 R5 2.03308 -0.00208 0.00000 -0.01290 -0.01177 2.02131 R6 3.78876 -0.00067 0.00000 0.06425 0.05998 3.84873 R7 4.46925 0.00071 0.00000 0.05991 0.05852 4.52777 R8 4.69367 -0.00013 0.00000 0.07312 0.07623 4.76991 R9 4.49795 0.00082 0.00000 0.00789 0.00519 4.50314 R10 4.73010 -0.00066 0.00000 0.01629 0.01936 4.74947 R11 2.03044 0.00016 0.00000 -0.00145 -0.00145 2.02898 R12 2.03526 -0.00029 0.00000 -0.00451 -0.00451 2.03075 R13 2.03334 -0.00009 0.00000 0.00015 0.00015 2.03349 R14 2.63078 0.00122 0.00000 -0.00345 -0.00345 2.62733 R15 2.62721 0.00379 0.00000 -0.01133 -0.01133 2.61589 R16 2.03294 0.00125 0.00000 0.00141 0.00245 2.03539 R17 2.03130 -0.00129 0.00000 -0.00828 -0.00800 2.02330 R18 2.02992 0.00021 0.00000 0.00051 0.00051 2.03043 R19 2.03497 0.00008 0.00000 -0.00350 -0.00350 2.03147 A1 2.05301 0.00243 0.00000 0.01947 0.01822 2.07123 A2 2.03987 0.00482 0.00000 0.05084 0.04986 2.08972 A3 2.12736 -0.00745 0.00000 -0.03972 -0.04081 2.08655 A4 2.04160 0.00254 0.00000 0.05169 0.04703 2.08862 A5 2.07948 -0.00128 0.00000 0.00676 0.00268 2.08216 A6 1.82150 -0.00299 0.00000 -0.07016 -0.06860 1.75290 A7 1.68097 -0.00169 0.00000 -0.12986 -0.12645 1.55452 A8 1.97418 0.00007 0.00000 0.03603 0.03342 2.00761 A9 1.78233 -0.00059 0.00000 -0.05387 -0.05543 1.72690 A10 2.12851 0.00101 0.00000 -0.00311 -0.01210 2.11641 A11 1.32275 -0.00091 0.00000 -0.02552 -0.03215 1.29060 A12 2.08477 -0.00178 0.00000 -0.01320 -0.01449 2.07028 A13 2.06460 0.00099 0.00000 0.02989 0.02860 2.09320 A14 1.97312 0.00096 0.00000 0.03662 0.03515 2.00827 A15 2.06367 -0.00207 0.00000 -0.01826 -0.01849 2.04519 A16 2.05653 -0.00034 0.00000 0.00676 0.00664 2.06317 A17 2.11023 0.00296 0.00000 0.02160 0.02143 2.13166 A18 1.81906 -0.00039 0.00000 -0.05819 -0.05667 1.76239 A19 1.78654 -0.00183 0.00000 -0.06056 -0.06339 1.72315 A20 1.68325 0.00000 0.00000 -0.13260 -0.12870 1.55454 A21 2.10906 0.00047 0.00000 0.03107 0.02391 2.13297 A22 2.04539 0.00199 0.00000 0.04135 0.03780 2.08319 A23 2.07852 -0.00031 0.00000 0.01751 0.01556 2.09408 A24 1.98032 -0.00112 0.00000 0.01200 0.01104 1.99136 A25 1.33644 -0.00051 0.00000 -0.04791 -0.05326 1.28318 A26 2.08385 -0.00179 0.00000 -0.01081 -0.01201 2.07184 A27 2.06692 0.00010 0.00000 0.02343 0.02224 2.08916 A28 1.97207 0.00088 0.00000 0.03889 0.03754 2.00961 D1 -0.28539 0.00026 0.00000 0.01375 0.01690 -0.26850 D2 -2.76395 -0.00186 0.00000 -0.14637 -0.14698 -2.91093 D3 1.66822 -0.00119 0.00000 -0.07288 -0.07500 1.59322 D4 1.21241 -0.00091 0.00000 -0.03597 -0.03707 1.17534 D5 -3.04145 -0.00031 0.00000 -0.08771 -0.08423 -3.12568 D6 0.76318 -0.00242 0.00000 -0.24783 -0.24810 0.51507 D7 -1.08784 -0.00175 0.00000 -0.17434 -0.17612 -1.26396 D8 -1.54365 -0.00147 0.00000 -0.13743 -0.13819 -1.68184 D9 2.86800 -0.00042 0.00000 0.02785 0.02767 2.89567 D10 0.34523 -0.00106 0.00000 -0.07689 -0.07767 0.26756 D11 -0.65640 -0.00033 0.00000 0.12225 0.12302 -0.53337 D12 3.10402 -0.00097 0.00000 0.01751 0.01768 3.12171 D13 -2.24911 0.00227 0.00000 0.03355 0.03599 -2.21312 D14 1.53151 -0.00068 0.00000 -0.12691 -0.12613 1.40538 D15 -0.15910 -0.00066 0.00000 -0.16317 -0.15873 -0.31783 D16 0.81383 -0.00201 0.00000 0.16818 0.16737 0.98121 D17 2.95290 -0.00076 0.00000 0.16303 0.16365 3.11655 D18 2.94785 -0.00068 0.00000 0.17292 0.17280 3.12065 D19 -1.19627 0.00057 0.00000 0.16777 0.16908 -1.02719 D20 1.71400 -0.00215 0.00000 -0.16488 -0.16734 1.54667 D21 1.26063 -0.00152 0.00000 -0.13133 -0.13066 1.12997 D22 -0.24500 -0.00061 0.00000 -0.07243 -0.06969 -0.31469 D23 -2.73994 -0.00110 0.00000 -0.19010 -0.19135 -2.93130 D24 -1.07702 -0.00378 0.00000 -0.19838 -0.20069 -1.27771 D25 -1.53040 -0.00315 0.00000 -0.16483 -0.16401 -1.69441 D26 -3.03602 -0.00225 0.00000 -0.10594 -0.10304 -3.13907 D27 0.75222 -0.00274 0.00000 -0.22360 -0.22470 0.52751 D28 2.83285 -0.00116 0.00000 0.08846 0.08856 2.92141 D29 0.30982 -0.00007 0.00000 -0.01405 -0.01451 0.29531 D30 -0.65792 0.00013 0.00000 0.11695 0.11741 -0.54051 D31 3.10223 0.00122 0.00000 0.01444 0.01434 3.11657 D32 -0.16499 0.00004 0.00000 -0.14706 -0.14627 -0.31126 D33 -2.23844 -0.00011 0.00000 0.00614 0.00810 -2.23034 D34 1.52708 -0.00166 0.00000 -0.11761 -0.11684 1.41024 Item Value Threshold Converged? Maximum Force 0.007450 0.000450 NO RMS Force 0.001868 0.000300 NO Maximum Displacement 0.292022 0.001800 NO RMS Displacement 0.097110 0.001200 NO Predicted change in Energy=-6.224295D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.717581 2.337337 2.788565 2 1 0 -2.631711 2.641707 2.312240 3 6 0 -1.788377 1.494453 3.885335 4 1 0 -2.726612 1.358209 4.392044 5 1 0 -0.920492 1.354223 4.494617 6 6 0 -0.516101 2.495811 2.128383 7 1 0 0.394811 2.406249 2.689659 8 1 0 -0.458413 3.133975 1.265687 9 6 0 -0.463657 -0.177317 2.269874 10 1 0 0.440466 -0.453043 2.784149 11 6 0 -1.658691 -0.318420 2.966277 12 1 0 -1.689531 -0.947296 3.840157 13 1 0 -2.592293 -0.245198 2.447243 14 6 0 -0.358283 0.618067 1.141842 15 1 0 -1.218017 0.730141 0.507212 16 1 0 0.590823 0.717328 0.646886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074784 0.000000 3 C 1.385052 2.121799 0.000000 4 H 2.132599 2.445803 1.074989 0.000000 5 H 2.124259 3.057556 1.069632 1.809034 0.000000 6 C 1.380039 2.128589 2.389201 3.362239 2.658160 7 H 2.115828 3.059039 2.650909 3.706721 2.468735 8 H 2.130562 2.461874 3.364430 4.251138 3.715780 9 C 2.857420 3.556564 2.675708 3.461562 2.739305 10 H 3.527521 4.386165 3.158020 3.987022 2.836215 11 C 2.662347 3.183846 2.036663 2.446293 2.382959 12 H 3.448978 4.012876 2.444167 2.587561 2.513310 13 H 2.747928 2.890328 2.395992 2.524125 3.089467 14 C 2.741401 3.260894 3.215584 4.089084 3.478377 15 H 2.834997 2.985086 3.510156 4.214527 4.046899 16 H 3.541179 4.106260 4.092930 5.044038 4.182672 6 7 8 9 10 6 C 0.000000 7 H 1.073691 0.000000 8 H 1.074629 1.812532 0.000000 9 C 2.677384 2.754632 3.460213 0.000000 10 H 3.168721 2.861217 3.997550 1.076077 0.000000 11 C 3.150789 3.423040 4.031340 1.390322 2.111340 12 H 4.020211 4.112711 4.979992 2.135749 2.428235 13 H 3.453313 4.001465 4.167532 2.137091 3.058485 14 C 2.126992 2.482032 2.520944 1.384267 2.117180 15 H 2.497693 3.189612 2.632622 2.121206 3.055312 16 H 2.565759 2.657781 2.706288 2.132231 2.441367 11 12 13 14 15 11 C 0.000000 12 H 1.077081 0.000000 13 H 1.070686 1.802258 0.000000 14 C 2.428298 3.391679 2.727655 0.000000 15 H 2.709367 3.760936 2.569754 1.074457 0.000000 16 H 3.393032 4.262390 3.781530 1.075005 1.814271 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 -1.369457 0.304641 -0.310853 2 1 0 -1.738777 0.382001 -1.317223 3 6 0 -1.238264 -0.953153 0.254044 4 1 0 -1.725779 -1.795210 -0.202980 5 1 0 -1.079616 -1.039518 1.308314 6 6 0 -0.727125 1.380695 0.267096 7 1 0 -0.569918 1.375937 1.329205 8 1 0 -0.809771 2.355984 -0.176535 9 6 0 1.356312 -0.300619 0.296346 10 1 0 1.681225 -0.390076 1.318291 11 6 0 0.685657 -1.386923 -0.254253 12 1 0 0.765943 -2.351653 0.217928 13 1 0 0.513021 -1.430002 -1.310051 14 6 0 1.290817 0.964750 -0.261101 15 1 0 1.169579 1.054419 -1.324924 16 1 0 1.806455 1.781777 0.210301 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5876542 3.9511686 2.4547231 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 231.0878810173 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\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\GuessTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983068 -0.001541 0.012455 0.182813 Ang= -21.12 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=4724647. 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) = -231.617738934 A.U. after 14 cycles NFock= 14 Conv=0.38D-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 0.006476250 0.009703945 -0.001908928 2 1 0.000524784 -0.000227648 -0.001210935 3 6 -0.005037486 -0.016784447 -0.003849487 4 1 0.000518337 0.001863419 0.001894152 5 1 0.001297652 0.002992946 0.003909288 6 6 -0.006384212 0.004385766 -0.003439607 7 1 0.000743287 -0.001263145 -0.002483455 8 1 0.000657704 0.000436378 0.000055353 9 6 0.004027325 -0.004574498 -0.008027436 10 1 0.000691423 -0.000731209 -0.001217037 11 6 -0.000943786 0.009585727 0.008963276 12 1 0.000626058 -0.001058125 -0.002234013 13 1 -0.001124784 -0.002507908 -0.003369248 14 6 -0.002932327 -0.006860347 0.011580128 15 1 0.001041924 0.003111300 0.000437119 16 1 -0.000182149 0.001927845 0.000900830 ------------------------------------------------------------------- Cartesian Forces: Max 0.016784447 RMS 0.004755178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015152780 RMS 0.003712241 Search for a saddle point. Step number 14 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 9 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16547 0.00537 0.01028 0.01393 0.01587 Eigenvalues --- 0.01798 0.01931 0.02055 0.02567 0.02927 Eigenvalues --- 0.03969 0.04603 0.05292 0.05723 0.07150 Eigenvalues --- 0.07386 0.08420 0.11775 0.12318 0.12498 Eigenvalues --- 0.13195 0.13926 0.14867 0.15825 0.17268 Eigenvalues --- 0.25918 0.30969 0.31269 0.33996 0.37044 Eigenvalues --- 0.37205 0.39109 0.39464 0.39947 0.40039 Eigenvalues --- 0.40391 0.40540 0.48056 0.51415 0.54419 Eigenvalues --- 0.58695 0.70029 Eigenvectors required to have negative eigenvalues: R6 D33 D13 D26 D11 1 0.29197 0.25968 0.24387 0.20139 -0.19948 R14 R3 D30 D5 R15 1 -0.19470 0.19338 -0.19163 0.18433 0.17795 RFO step: Lambda0=5.399595880D-04 Lambda=-3.26160503D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03621208 RMS(Int)= 0.00080810 Iteration 2 RMS(Cart)= 0.00117986 RMS(Int)= 0.00021570 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00021570 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03105 0.00003 0.00000 0.00168 0.00168 2.03273 R2 2.61737 0.01515 0.00000 0.00972 0.00972 2.62709 R3 2.60790 -0.00112 0.00000 0.01327 0.01327 2.62117 R4 2.03143 0.00012 0.00000 0.00245 0.00248 2.03391 R5 2.02131 0.00429 0.00000 0.00857 0.00860 2.02991 R6 3.84873 -0.00134 0.00000 -0.01133 -0.01137 3.83737 R7 4.52777 -0.00117 0.00000 0.00666 0.00665 4.53442 R8 4.76991 0.00043 0.00000 0.06492 0.06503 4.83494 R9 4.50314 -0.00163 0.00000 0.02738 0.02741 4.53055 R10 4.74947 0.00115 0.00000 0.07651 0.07641 4.82588 R11 2.02898 -0.00056 0.00000 0.00067 0.00067 2.02965 R12 2.03075 0.00025 0.00000 0.00197 0.00197 2.03272 R13 2.03349 0.00019 0.00000 -0.00043 -0.00043 2.03306 R14 2.62733 -0.00029 0.00000 -0.00208 -0.00208 2.62524 R15 2.61589 -0.01173 0.00000 0.00394 0.00394 2.61982 R16 2.03539 -0.00240 0.00000 -0.00356 -0.00360 2.03178 R17 2.02330 0.00339 0.00000 0.00688 0.00684 2.03014 R18 2.03043 -0.00077 0.00000 -0.00122 -0.00122 2.02921 R19 2.03147 -0.00040 0.00000 0.00135 0.00135 2.03282 A1 2.07123 -0.00594 0.00000 -0.01014 -0.01061 2.06062 A2 2.08972 -0.00890 0.00000 -0.02280 -0.02319 2.06653 A3 2.08655 0.01507 0.00000 0.01884 0.01843 2.10498 A4 2.08862 -0.00403 0.00000 -0.00422 -0.00490 2.08372 A5 2.08216 0.00283 0.00000 -0.00081 -0.00137 2.08079 A6 1.75290 0.00521 0.00000 0.01443 0.01432 1.76722 A7 1.55452 0.00198 0.00000 0.00879 0.00870 1.56322 A8 2.00761 -0.00066 0.00000 -0.02362 -0.02424 1.98337 A9 1.72690 0.00015 0.00000 0.02563 0.02575 1.75265 A10 2.11641 -0.00041 0.00000 0.01990 0.01993 2.13634 A11 1.29060 0.00026 0.00000 -0.01619 -0.01638 1.27422 A12 2.07028 0.00306 0.00000 0.00722 0.00696 2.07724 A13 2.09320 -0.00035 0.00000 -0.00781 -0.00807 2.08514 A14 2.00827 -0.00166 0.00000 -0.02012 -0.02042 1.98785 A15 2.04519 0.00363 0.00000 0.02044 0.02023 2.06542 A16 2.06317 0.00037 0.00000 0.00080 0.00069 2.06387 A17 2.13166 -0.00482 0.00000 -0.02966 -0.02981 2.10185 A18 1.76239 0.00033 0.00000 0.00607 0.00616 1.76856 A19 1.72315 0.00286 0.00000 0.03019 0.03016 1.75331 A20 1.55454 -0.00117 0.00000 0.01207 0.01220 1.56674 A21 2.13297 0.00040 0.00000 0.00609 0.00604 2.13901 A22 2.08319 -0.00342 0.00000 -0.00088 -0.00140 2.08178 A23 2.09408 0.00019 0.00000 -0.02010 -0.02029 2.07379 A24 1.99136 0.00226 0.00000 -0.00078 -0.00121 1.99015 A25 1.28318 -0.00089 0.00000 -0.01295 -0.01300 1.27018 A26 2.07184 0.00326 0.00000 0.00591 0.00560 2.07744 A27 2.08916 0.00022 0.00000 -0.00819 -0.00851 2.08065 A28 2.00961 -0.00123 0.00000 -0.02047 -0.02084 1.98878 D1 -0.26850 -0.00156 0.00000 -0.04588 -0.04588 -0.31437 D2 -2.91093 0.00275 0.00000 0.02427 0.02418 -2.88675 D3 1.59322 0.00054 0.00000 -0.00710 -0.00716 1.58606 D4 1.17534 0.00081 0.00000 -0.00549 -0.00550 1.16984 D5 -3.12568 -0.00095 0.00000 0.01276 0.01284 -3.11283 D6 0.51507 0.00336 0.00000 0.08291 0.08290 0.59797 D7 -1.26396 0.00115 0.00000 0.05154 0.05156 -1.21240 D8 -1.68184 0.00143 0.00000 0.05316 0.05322 -1.62862 D9 2.89567 0.00193 0.00000 -0.01888 -0.01896 2.87671 D10 0.26756 0.00015 0.00000 0.03106 0.03086 0.29842 D11 -0.53337 0.00185 0.00000 -0.07598 -0.07577 -0.60915 D12 3.12171 0.00007 0.00000 -0.02603 -0.02596 3.09574 D13 -2.21312 -0.00498 0.00000 -0.02027 -0.02021 -2.23333 D14 1.40538 0.00014 0.00000 0.04175 0.04112 1.44650 D15 -0.31783 -0.00016 0.00000 0.00735 0.00725 -0.31057 D16 0.98121 0.00584 0.00000 -0.00694 -0.00703 0.97417 D17 3.11655 0.00324 0.00000 0.00385 0.00381 3.12037 D18 3.12065 0.00320 0.00000 0.00116 0.00110 3.12175 D19 -1.02719 0.00059 0.00000 0.01195 0.01195 -1.01524 D20 1.54667 0.00210 0.00000 0.03514 0.03510 1.58176 D21 1.12997 0.00139 0.00000 0.03382 0.03386 1.16383 D22 -0.31469 -0.00029 0.00000 -0.00485 -0.00489 -0.31958 D23 -2.93130 0.00112 0.00000 0.04148 0.04130 -2.89000 D24 -1.27771 0.00487 0.00000 0.06462 0.06469 -1.21302 D25 -1.69441 0.00416 0.00000 0.06329 0.06345 -1.63095 D26 -3.13907 0.00248 0.00000 0.02463 0.02470 -3.11437 D27 0.52751 0.00390 0.00000 0.07096 0.07089 0.59840 D28 2.92141 0.00352 0.00000 -0.03937 -0.03943 2.88198 D29 0.29531 -0.00089 0.00000 0.01475 0.01453 0.30985 D30 -0.54051 0.00127 0.00000 -0.06582 -0.06560 -0.60611 D31 3.11657 -0.00314 0.00000 -0.01169 -0.01164 3.10493 D32 -0.31126 -0.00190 0.00000 -0.00136 -0.00129 -0.31255 D33 -2.23034 -0.00071 0.00000 -0.00633 -0.00609 -2.23643 D34 1.41024 0.00222 0.00000 0.03734 0.03745 1.44769 Item Value Threshold Converged? Maximum Force 0.015153 0.000450 NO RMS Force 0.003712 0.000300 NO Maximum Displacement 0.121617 0.001800 NO RMS Displacement 0.036563 0.001200 NO Predicted change in Energy=-1.468537D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.704061 2.341283 2.790746 2 1 0 -2.617789 2.642121 2.309427 3 6 0 -1.791010 1.483847 3.881564 4 1 0 -2.730873 1.375706 4.394772 5 1 0 -0.935384 1.357216 4.518535 6 6 0 -0.514445 2.474112 2.089955 7 1 0 0.414859 2.416091 2.625302 8 1 0 -0.479026 3.110206 1.223240 9 6 0 -0.460201 -0.198619 2.281497 10 1 0 0.448116 -0.501686 2.771965 11 6 0 -1.657931 -0.327531 2.973419 12 1 0 -1.704011 -0.978195 3.828118 13 1 0 -2.581074 -0.254783 2.428764 14 6 0 -0.365284 0.658199 1.195762 15 1 0 -1.216012 0.779615 0.551875 16 1 0 0.580467 0.768642 0.695228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075673 0.000000 3 C 1.390194 2.120561 0.000000 4 H 2.135318 2.442388 1.076300 0.000000 5 H 2.131785 3.059678 1.074180 1.799845 0.000000 6 C 1.387061 2.121427 2.412489 3.381011 2.706039 7 H 2.126685 3.057421 2.704280 3.756203 2.555133 8 H 2.132846 2.444016 3.381277 4.258865 3.760347 9 C 2.873609 3.567320 2.676183 3.478561 2.766001 10 H 3.565767 4.415568 3.191744 4.032874 2.901740 11 C 2.675456 3.190775 2.030646 2.464238 2.397463 12 H 3.477797 4.030894 2.464158 2.629903 2.553743 13 H 2.764008 2.899593 2.399512 2.558539 3.110302 14 C 2.677512 3.201558 3.150859 4.042832 3.443030 15 H 2.773003 2.919400 3.451578 4.173486 4.018304 16 H 3.476128 4.042822 4.035858 5.002012 4.154744 6 7 8 9 10 6 C 0.000000 7 H 1.074044 0.000000 8 H 1.075670 1.801834 0.000000 9 C 2.680134 2.778604 3.473987 0.000000 10 H 3.201099 2.921649 4.037810 1.075848 0.000000 11 C 3.152343 3.456168 4.033730 1.389220 2.122816 12 H 4.044095 4.178223 5.000100 2.132332 2.444212 13 H 3.439856 4.018433 4.146691 2.126722 3.058552 14 C 2.029623 2.396329 2.454798 1.386350 2.119285 15 H 2.393576 3.104334 2.534864 2.125978 3.056118 16 H 2.460228 2.542970 2.623785 2.129514 2.438049 11 12 13 14 15 11 C 0.000000 12 H 1.075174 0.000000 13 H 1.074306 1.802986 0.000000 14 C 2.408871 3.376281 2.695098 0.000000 15 H 2.699062 3.749908 2.540883 1.073811 0.000000 16 H 3.376710 4.252679 3.748051 1.075722 1.802223 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 -1.408553 -0.002406 -0.282132 2 1 0 -1.794752 -0.010219 -1.286054 3 6 0 -0.979061 -1.207071 0.262808 4 1 0 -1.298556 -2.132632 -0.184048 5 1 0 -0.814732 -1.274405 1.322207 6 6 0 -0.985083 1.205389 0.252511 7 1 0 -0.832079 1.280651 1.312934 8 1 0 -1.294602 2.126155 -0.209500 9 6 0 1.408925 0.000850 0.283056 10 1 0 1.792888 -0.001910 1.288051 11 6 0 0.982271 -1.203101 -0.263203 12 1 0 1.305687 -2.126601 0.182386 13 1 0 0.820369 -1.262168 -1.323596 14 6 0 0.980707 1.205746 -0.252501 15 1 0 0.824585 1.278686 -1.312395 16 1 0 1.295950 2.125997 0.206779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895537 4.0264977 2.4717710 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 231.7219653930 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\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\GuessTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993617 0.000508 -0.006073 -0.112644 Ang= 12.95 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) = -231.619240684 A.U. after 14 cycles NFock= 14 Conv=0.25D-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 -0.000631966 0.001041717 0.002601832 2 1 0.000062362 0.000126882 -0.000209251 3 6 -0.000254745 -0.001554412 -0.001431378 4 1 -0.000037705 0.000435416 -0.000702898 5 1 0.000221293 0.000840399 -0.000206576 6 6 0.000577399 -0.001165020 -0.000808046 7 1 -0.000059111 0.000181093 0.000167845 8 1 -0.000478652 0.000674618 0.000434023 9 6 -0.000599577 -0.001870202 0.000232375 10 1 -0.000174432 -0.000298022 0.000002890 11 6 0.000543950 0.001803228 0.000503000 12 1 0.000074562 -0.000279860 0.000334101 13 1 0.000104275 -0.000582861 0.000113057 14 6 0.000656094 0.001202977 -0.000659120 15 1 -0.000069922 -0.000389830 -0.000276263 16 1 0.000066175 -0.000166126 -0.000095591 ------------------------------------------------------------------- Cartesian Forces: Max 0.002601832 RMS 0.000771735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001692785 RMS 0.000603035 Search for a saddle point. Step number 15 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15217 0.00612 0.01033 0.01223 0.01572 Eigenvalues --- 0.01663 0.01873 0.01949 0.02566 0.02906 Eigenvalues --- 0.03971 0.04567 0.05382 0.05673 0.07094 Eigenvalues --- 0.07851 0.08378 0.11794 0.12470 0.12604 Eigenvalues --- 0.13217 0.13909 0.14663 0.15796 0.17235 Eigenvalues --- 0.25651 0.31163 0.31219 0.33981 0.36989 Eigenvalues --- 0.37158 0.39100 0.39472 0.39945 0.40041 Eigenvalues --- 0.40392 0.40533 0.48048 0.51251 0.54537 Eigenvalues --- 0.58981 0.70550 Eigenvectors required to have negative eigenvalues: R6 D33 D13 D11 D30 1 0.27734 0.25336 0.23521 -0.21162 -0.20526 D26 D10 R14 R3 D5 1 0.20386 0.19448 -0.19339 0.19241 0.18969 RFO step: Lambda0=8.879036562D-06 Lambda=-2.03033983D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00970469 RMS(Int)= 0.00011952 Iteration 2 RMS(Cart)= 0.00022326 RMS(Int)= 0.00005362 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03273 0.00008 0.00000 0.00048 0.00048 2.03320 R2 2.62709 -0.00122 0.00000 -0.00216 -0.00216 2.62493 R3 2.62117 0.00011 0.00000 0.00481 0.00481 2.62598 R4 2.03391 -0.00057 0.00000 -0.00078 -0.00077 2.03314 R5 2.02991 0.00013 0.00000 0.00017 0.00016 2.03007 R6 3.83737 0.00075 0.00000 -0.01475 -0.01479 3.82257 R7 4.53442 0.00014 0.00000 -0.00727 -0.00731 4.52711 R8 4.83494 -0.00028 0.00000 -0.00787 -0.00784 4.82710 R9 4.53055 0.00004 0.00000 -0.00176 -0.00175 4.52880 R10 4.82588 -0.00006 0.00000 0.00115 0.00117 4.82704 R11 2.02965 0.00002 0.00000 0.00035 0.00035 2.03000 R12 2.03272 0.00003 0.00000 0.00067 0.00067 2.03339 R13 2.03306 -0.00006 0.00000 -0.00001 -0.00001 2.03305 R14 2.62524 0.00015 0.00000 0.00021 0.00021 2.62546 R15 2.61982 0.00125 0.00000 0.00643 0.00643 2.62625 R16 2.03178 0.00008 0.00000 0.00217 0.00219 2.03397 R17 2.03014 0.00012 0.00000 -0.00006 -0.00006 2.03009 R18 2.02921 0.00018 0.00000 0.00109 0.00109 2.03030 R19 2.03282 0.00009 0.00000 0.00055 0.00055 2.03337 A1 2.06062 0.00006 0.00000 0.00297 0.00294 2.06356 A2 2.06653 -0.00054 0.00000 -0.00499 -0.00501 2.06152 A3 2.10498 0.00054 0.00000 -0.00165 -0.00167 2.10331 A4 2.08372 -0.00102 0.00000 -0.00766 -0.00780 2.07592 A5 2.08079 -0.00065 0.00000 -0.01158 -0.01170 2.06909 A6 1.76722 0.00165 0.00000 0.01225 0.01233 1.77955 A7 1.56322 0.00138 0.00000 0.01817 0.01826 1.58148 A8 1.98337 0.00098 0.00000 0.00491 0.00477 1.98814 A9 1.75265 0.00000 0.00000 0.00761 0.00759 1.76023 A10 2.13634 -0.00033 0.00000 0.00652 0.00654 2.14288 A11 1.27422 0.00015 0.00000 -0.00301 -0.00305 1.27116 A12 2.07724 0.00005 0.00000 -0.00298 -0.00312 2.07412 A13 2.08514 -0.00101 0.00000 -0.01091 -0.01105 2.07409 A14 1.98785 0.00041 0.00000 -0.00069 -0.00086 1.98700 A15 2.06542 -0.00083 0.00000 -0.00289 -0.00289 2.06253 A16 2.06387 -0.00037 0.00000 -0.00036 -0.00037 2.06350 A17 2.10185 0.00129 0.00000 0.00128 0.00127 2.10312 A18 1.76856 0.00155 0.00000 0.00817 0.00820 1.77675 A19 1.75331 -0.00028 0.00000 0.00429 0.00427 1.75758 A20 1.56674 0.00098 0.00000 0.01096 0.01099 1.57773 A21 2.13901 -0.00026 0.00000 0.00268 0.00263 2.14164 A22 2.08178 -0.00081 0.00000 -0.00361 -0.00366 2.07812 A23 2.07379 0.00007 0.00000 -0.00055 -0.00062 2.07317 A24 1.99015 0.00022 0.00000 -0.00466 -0.00468 1.98547 A25 1.27018 0.00028 0.00000 0.00294 0.00288 1.27306 A26 2.07744 -0.00023 0.00000 -0.00380 -0.00385 2.07359 A27 2.08065 -0.00011 0.00000 -0.00319 -0.00324 2.07741 A28 1.98878 0.00005 0.00000 -0.00236 -0.00243 1.98635 D1 -0.31437 -0.00053 0.00000 -0.00645 -0.00636 -0.32073 D2 -2.88675 0.00048 0.00000 0.01948 0.01938 -2.86737 D3 1.58606 0.00016 0.00000 0.00784 0.00784 1.59390 D4 1.16984 0.00019 0.00000 0.00367 0.00365 1.17349 D5 -3.11283 -0.00059 0.00000 0.00642 0.00652 -3.10631 D6 0.59797 0.00041 0.00000 0.03234 0.03226 0.63023 D7 -1.21240 0.00009 0.00000 0.02071 0.02071 -1.19168 D8 -1.62862 0.00012 0.00000 0.01653 0.01653 -1.61209 D9 2.87671 -0.00036 0.00000 -0.00815 -0.00813 2.86859 D10 0.29842 0.00058 0.00000 0.02028 0.02022 0.31864 D11 -0.60915 -0.00018 0.00000 -0.01952 -0.01947 -0.62861 D12 3.09574 0.00076 0.00000 0.00891 0.00889 3.10463 D13 -2.23333 -0.00169 0.00000 -0.01363 -0.01359 -2.24692 D14 1.44650 -0.00016 0.00000 0.01442 0.01448 1.46098 D15 -0.31057 -0.00054 0.00000 0.00785 0.00788 -0.30269 D16 0.97417 0.00065 0.00000 -0.01574 -0.01573 0.95844 D17 3.12037 0.00021 0.00000 -0.01523 -0.01522 3.10515 D18 3.12175 0.00012 0.00000 -0.01700 -0.01697 3.10478 D19 -1.01524 -0.00031 0.00000 -0.01650 -0.01646 -1.03170 D20 1.58176 -0.00002 0.00000 0.01220 0.01219 1.59395 D21 1.16383 0.00015 0.00000 0.01060 0.01059 1.17442 D22 -0.31958 -0.00037 0.00000 0.00304 0.00307 -0.31651 D23 -2.89000 0.00054 0.00000 0.02121 0.02121 -2.86879 D24 -1.21302 -0.00022 0.00000 0.01864 0.01862 -1.19440 D25 -1.63095 -0.00006 0.00000 0.01704 0.01702 -1.61393 D26 -3.11437 -0.00058 0.00000 0.00948 0.00951 -3.10486 D27 0.59840 0.00034 0.00000 0.02765 0.02764 0.62604 D28 2.88198 -0.00045 0.00000 -0.01455 -0.01453 2.86745 D29 0.30985 0.00010 0.00000 0.00401 0.00399 0.31384 D30 -0.60611 -0.00033 0.00000 -0.02148 -0.02146 -0.62758 D31 3.10493 0.00022 0.00000 -0.00292 -0.00294 3.10200 D32 -0.31255 -0.00019 0.00000 0.01122 0.01128 -0.30127 D33 -2.23643 -0.00145 0.00000 -0.00631 -0.00627 -2.24269 D34 1.44769 -0.00026 0.00000 0.01071 0.01072 1.45841 Item Value Threshold Converged? Maximum Force 0.001693 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.029482 0.001800 NO RMS Displacement 0.009708 0.001200 NO Predicted change in Energy=-9.824241D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.702936 2.345937 2.793650 2 1 0 -2.612120 2.655700 2.308837 3 6 0 -1.797311 1.480035 3.875671 4 1 0 -2.741360 1.380468 4.382031 5 1 0 -0.944225 1.366982 4.518718 6 6 0 -0.510979 2.468384 2.089907 7 1 0 0.416860 2.409880 2.628114 8 1 0 -0.477662 3.121144 1.235146 9 6 0 -0.460741 -0.202662 2.277674 10 1 0 0.448909 -0.510696 2.762536 11 6 0 -1.653121 -0.327785 2.979685 12 1 0 -1.689938 -0.978784 3.836033 13 1 0 -2.579911 -0.270384 2.439470 14 6 0 -0.367646 0.662507 1.194059 15 1 0 -1.218694 0.776985 0.548367 16 1 0 0.577215 0.768515 0.690270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075924 0.000000 3 C 1.389051 2.121573 0.000000 4 H 2.129181 2.437428 1.075892 0.000000 5 H 2.123642 3.053890 1.074265 1.802376 0.000000 6 C 1.389607 2.120805 2.412558 3.378164 2.701834 7 H 2.127210 3.055664 2.706208 3.756363 2.552365 8 H 2.128656 2.434206 3.377437 4.249373 3.751881 9 C 2.881777 3.577658 2.677962 3.483653 2.778456 10 H 3.576557 4.427393 3.201184 4.046860 2.924153 11 C 2.680649 3.204824 2.022817 2.463527 2.396537 12 H 3.484322 4.048731 2.461481 2.640013 2.554362 13 H 2.782025 2.929175 2.395642 2.554392 3.111223 14 C 2.678736 3.202063 3.146956 4.038954 3.447040 15 H 2.781618 2.927534 3.449642 4.168895 4.023322 16 H 3.480166 4.043894 4.036262 5.001652 4.162926 6 7 8 9 10 6 C 0.000000 7 H 1.074231 0.000000 8 H 1.076022 1.801784 0.000000 9 C 2.678109 2.778195 3.483509 0.000000 10 H 3.201364 2.923844 4.047433 1.075844 0.000000 11 C 3.148769 3.450105 4.039830 1.389332 2.121118 12 H 4.040033 4.169018 5.004361 2.131143 2.438477 13 H 3.450148 4.024927 4.168010 2.126416 3.055467 14 C 2.020960 2.392755 2.461440 1.389751 2.122096 15 H 2.395420 3.109137 2.552621 2.127136 3.056399 16 H 2.456156 2.544608 2.635245 2.130819 2.438674 11 12 13 14 15 11 C 0.000000 12 H 1.076330 0.000000 13 H 1.074275 1.801186 0.000000 14 C 2.412796 3.379692 2.704709 0.000000 15 H 2.705652 3.756800 2.554636 1.074387 0.000000 16 H 3.379008 4.253100 3.755857 1.076013 1.801527 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 -1.414232 -0.013582 -0.277172 2 1 0 -1.807604 -0.016289 -1.278603 3 6 0 -0.965996 -1.215366 0.255993 4 1 0 -1.285596 -2.137366 -0.197124 5 1 0 -0.814590 -1.281400 1.317483 6 6 0 -0.988807 1.197084 0.256034 7 1 0 -0.835774 1.270878 1.316745 8 1 0 -1.325736 2.111817 -0.199561 9 6 0 1.413364 0.013302 0.278358 10 1 0 1.805269 0.016916 1.280275 11 6 0 0.990778 -1.197377 -0.256357 12 1 0 1.324659 -2.114458 0.197486 13 1 0 0.839634 -1.269559 -1.317495 14 6 0 0.965911 1.215290 -0.256822 15 1 0 0.814544 1.284953 -1.318209 16 1 0 1.279089 2.138398 0.198805 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910041 4.0262024 2.4686630 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 231.6731881340 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\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\GuessTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000148 -0.000799 -0.004099 Ang= 0.48 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=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) = -231.619309132 A.U. after 11 cycles NFock= 11 Conv=0.71D-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 -0.000285821 -0.000523892 -0.000723698 2 1 -0.000028103 -0.000032501 0.000061491 3 6 0.000431223 0.000842036 0.000256814 4 1 -0.000018455 -0.000436227 0.000003460 5 1 -0.000177036 -0.000669753 0.000196420 6 6 -0.000229610 0.000110884 0.000195929 7 1 0.000069888 -0.000073066 -0.000084356 8 1 0.000240872 -0.000243532 -0.000201029 9 6 -0.000016251 0.000167532 0.000128807 10 1 0.000053192 0.000127346 -0.000007221 11 6 -0.000045263 -0.000087150 -0.000193045 12 1 0.000165741 0.000325618 -0.000086664 13 1 -0.000099969 0.000266944 0.000140418 14 6 -0.000090691 0.000116652 0.000191408 15 1 0.000043455 0.000238275 0.000119473 16 1 -0.000013172 -0.000129167 0.000001793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842036 RMS 0.000263599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000950503 RMS 0.000289693 Search for a saddle point. Step number 16 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15755 0.00531 0.01024 0.01221 0.01479 Eigenvalues --- 0.01700 0.01917 0.02056 0.02585 0.02861 Eigenvalues --- 0.03853 0.04549 0.05052 0.05613 0.07075 Eigenvalues --- 0.08274 0.08431 0.11852 0.12492 0.12796 Eigenvalues --- 0.13260 0.14155 0.14718 0.15940 0.17441 Eigenvalues --- 0.26083 0.31154 0.31874 0.34000 0.37056 Eigenvalues --- 0.37196 0.39112 0.39514 0.39946 0.40068 Eigenvalues --- 0.40393 0.40542 0.48051 0.53090 0.54648 Eigenvalues --- 0.59567 0.71329 Eigenvectors required to have negative eigenvalues: R6 D33 D11 D13 D30 1 0.25578 0.24092 -0.23655 0.22656 -0.21499 D10 R3 D26 R14 D5 1 0.20748 0.19893 0.19717 -0.19453 0.19271 RFO step: Lambda0=4.072681927D-06 Lambda=-3.34713137D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00347912 RMS(Int)= 0.00001006 Iteration 2 RMS(Cart)= 0.00001180 RMS(Int)= 0.00000578 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03320 -0.00001 0.00000 -0.00016 -0.00016 2.03304 R2 2.62493 0.00009 0.00000 0.00043 0.00043 2.62536 R3 2.62598 0.00010 0.00000 -0.00061 -0.00061 2.62537 R4 2.03314 0.00022 0.00000 0.00029 0.00029 2.03343 R5 2.03007 0.00010 0.00000 0.00009 0.00008 2.03015 R6 3.82257 -0.00057 0.00000 -0.00453 -0.00453 3.81804 R7 4.52711 -0.00024 0.00000 -0.00506 -0.00505 4.52206 R8 4.82710 -0.00008 0.00000 -0.01568 -0.01569 4.81141 R9 4.52880 -0.00013 0.00000 -0.00821 -0.00820 4.52059 R10 4.82704 -0.00016 0.00000 -0.01675 -0.01675 4.81030 R11 2.03000 0.00002 0.00000 0.00001 0.00001 2.03001 R12 2.03339 0.00002 0.00000 -0.00001 -0.00001 2.03338 R13 2.03305 0.00001 0.00000 -0.00004 -0.00004 2.03301 R14 2.62546 -0.00019 0.00000 -0.00014 -0.00014 2.62531 R15 2.62625 -0.00011 0.00000 -0.00084 -0.00084 2.62541 R16 2.03397 -0.00001 0.00000 -0.00072 -0.00072 2.03325 R17 2.03009 0.00004 0.00000 0.00000 0.00000 2.03008 R18 2.03030 -0.00008 0.00000 -0.00034 -0.00034 2.02995 R19 2.03337 -0.00003 0.00000 -0.00002 -0.00002 2.03335 A1 2.06356 0.00017 0.00000 -0.00028 -0.00028 2.06328 A2 2.06152 0.00031 0.00000 0.00137 0.00137 2.06289 A3 2.10331 -0.00055 0.00000 -0.00060 -0.00060 2.10271 A4 2.07592 0.00034 0.00000 0.00093 0.00091 2.07683 A5 2.06909 0.00055 0.00000 0.00652 0.00650 2.07560 A6 1.77955 -0.00095 0.00000 -0.00207 -0.00206 1.77749 A7 1.58148 -0.00088 0.00000 -0.00116 -0.00115 1.58033 A8 1.98814 -0.00047 0.00000 -0.00238 -0.00240 1.98574 A9 1.76023 0.00004 0.00000 -0.00444 -0.00444 1.75579 A10 2.14288 0.00019 0.00000 -0.00243 -0.00244 2.14044 A11 1.27116 -0.00008 0.00000 0.00430 0.00429 1.27546 A12 2.07412 0.00001 0.00000 0.00103 0.00102 2.07514 A13 2.07409 0.00046 0.00000 0.00339 0.00338 2.07746 A14 1.98700 -0.00022 0.00000 -0.00088 -0.00089 1.98611 A15 2.06253 0.00022 0.00000 0.00018 0.00018 2.06271 A16 2.06350 -0.00008 0.00000 -0.00099 -0.00099 2.06250 A17 2.10312 -0.00019 0.00000 -0.00008 -0.00008 2.10304 A18 1.77675 -0.00059 0.00000 0.00206 0.00206 1.77881 A19 1.75758 0.00014 0.00000 -0.00125 -0.00125 1.75633 A20 1.57773 -0.00040 0.00000 0.00408 0.00408 1.58181 A21 2.14164 0.00014 0.00000 -0.00008 -0.00009 2.14154 A22 2.07812 0.00016 0.00000 -0.00162 -0.00161 2.07651 A23 2.07317 0.00011 0.00000 0.00095 0.00094 2.07411 A24 1.98547 -0.00009 0.00000 0.00053 0.00053 1.98600 A25 1.27306 -0.00013 0.00000 0.00152 0.00151 1.27457 A26 2.07359 0.00023 0.00000 0.00180 0.00180 2.07539 A27 2.07741 -0.00016 0.00000 -0.00052 -0.00052 2.07688 A28 1.98635 0.00000 0.00000 0.00003 0.00003 1.98638 D1 -0.32073 0.00037 0.00000 0.00670 0.00670 -0.31403 D2 -2.86737 -0.00023 0.00000 -0.00157 -0.00158 -2.86895 D3 1.59390 -0.00007 0.00000 0.00031 0.00031 1.59421 D4 1.17349 -0.00009 0.00000 -0.00070 -0.00070 1.17280 D5 -3.10631 0.00054 0.00000 0.00488 0.00488 -3.10143 D6 0.63023 -0.00006 0.00000 -0.00339 -0.00340 0.62683 D7 -1.19168 0.00010 0.00000 -0.00151 -0.00151 -1.19319 D8 -1.61209 0.00008 0.00000 -0.00252 -0.00252 -1.61461 D9 2.86859 0.00022 0.00000 0.00272 0.00272 2.87131 D10 0.31864 -0.00017 0.00000 -0.00338 -0.00338 0.31526 D11 -0.62861 0.00003 0.00000 0.00421 0.00421 -0.62440 D12 3.10463 -0.00036 0.00000 -0.00189 -0.00189 3.10274 D13 -2.24692 0.00093 0.00000 0.00331 0.00333 -2.24359 D14 1.46098 0.00011 0.00000 -0.00546 -0.00544 1.45555 D15 -0.30269 0.00030 0.00000 0.00550 0.00549 -0.29720 D16 0.95844 0.00001 0.00000 -0.00114 -0.00114 0.95731 D17 3.10515 0.00003 0.00000 -0.00261 -0.00261 3.10254 D18 3.10478 0.00005 0.00000 -0.00256 -0.00256 3.10222 D19 -1.03170 0.00006 0.00000 -0.00403 -0.00403 -1.03573 D20 1.59395 0.00007 0.00000 -0.00085 -0.00085 1.59310 D21 1.17442 -0.00003 0.00000 -0.00313 -0.00313 1.17129 D22 -0.31651 0.00022 0.00000 -0.00002 -0.00002 -0.31653 D23 -2.86879 -0.00008 0.00000 0.00006 0.00007 -2.86873 D24 -1.19440 0.00024 0.00000 0.00215 0.00215 -1.19226 D25 -1.61393 0.00014 0.00000 -0.00014 -0.00014 -1.61407 D26 -3.10486 0.00039 0.00000 0.00298 0.00298 -3.10188 D27 0.62604 0.00009 0.00000 0.00306 0.00306 0.62911 D28 2.86745 0.00026 0.00000 0.00466 0.00465 2.87211 D29 0.31384 0.00014 0.00000 0.00226 0.00226 0.31610 D30 -0.62758 0.00015 0.00000 0.00189 0.00189 -0.62569 D31 3.10200 0.00003 0.00000 -0.00051 -0.00051 3.10149 D32 -0.30127 0.00014 0.00000 0.00391 0.00391 -0.29736 D33 -2.24269 0.00050 0.00000 -0.00281 -0.00281 -2.24550 D34 1.45841 0.00014 0.00000 -0.00202 -0.00202 1.45639 Item Value Threshold Converged? Maximum Force 0.000951 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.012115 0.001800 NO RMS Displacement 0.003473 0.001200 NO Predicted change in Energy=-1.471154D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.703147 2.344545 2.792044 2 1 0 -2.612425 2.653105 2.306832 3 6 0 -1.797504 1.480587 3.875913 4 1 0 -2.742872 1.376551 4.379231 5 1 0 -0.947481 1.363178 4.522302 6 6 0 -0.510470 2.466744 2.090113 7 1 0 0.417196 2.406711 2.628457 8 1 0 -0.473490 3.115428 1.232408 9 6 0 -0.461054 -0.201222 2.276886 10 1 0 0.449357 -0.508480 2.760765 11 6 0 -1.652340 -0.324928 2.980851 12 1 0 -1.686300 -0.974605 3.837844 13 1 0 -2.580431 -0.268534 2.442770 14 6 0 -0.368558 0.664428 1.194173 15 1 0 -1.220038 0.783396 0.550166 16 1 0 0.575900 0.769320 0.689415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075837 0.000000 3 C 1.389280 2.121535 0.000000 4 H 2.130071 2.437508 1.076046 0.000000 5 H 2.127888 3.056838 1.074310 1.801132 0.000000 6 C 1.389287 2.121300 2.412061 3.378195 2.706359 7 H 2.127553 3.056593 2.705318 3.756656 2.556942 8 H 2.130441 2.437862 3.378436 4.251621 3.757452 9 C 2.879082 3.574420 2.677959 3.480792 2.779542 10 H 3.574074 4.424498 3.201300 4.045132 2.925282 11 C 2.676623 3.200741 2.020419 2.457591 2.392195 12 H 3.480049 4.044995 2.458005 2.633891 2.545500 13 H 2.778453 2.924974 2.392969 2.546090 3.107002 14 C 2.675278 3.198091 3.146384 4.035973 3.449616 15 H 2.774274 2.918977 3.446757 4.163243 4.023468 16 H 3.477993 4.041051 4.036423 4.999772 4.167059 6 7 8 9 10 6 C 0.000000 7 H 1.074236 0.000000 8 H 1.076019 1.801265 0.000000 9 C 2.674952 2.774210 3.477248 0.000000 10 H 3.197343 2.918369 4.039830 1.075822 0.000000 11 C 3.144950 3.445143 4.035193 1.389256 2.121146 12 H 4.034851 4.161804 4.998757 2.129775 2.436883 13 H 3.448311 4.022087 4.165978 2.126925 3.055864 14 C 2.017720 2.389589 2.453543 1.389306 2.121063 15 H 2.389265 3.104027 2.541881 2.127696 3.056562 16 H 2.454262 2.542857 2.626838 2.130091 2.437064 11 12 13 14 15 11 C 0.000000 12 H 1.075952 0.000000 13 H 1.074274 1.801177 0.000000 14 C 2.412289 3.378146 2.705881 0.000000 15 H 2.706196 3.757232 2.557181 1.074205 0.000000 16 H 3.378330 4.251050 3.756836 1.076004 1.801383 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 -1.412388 0.009034 -0.277460 2 1 0 -1.805174 0.012703 -1.279025 3 6 0 -0.985070 -1.200426 0.256116 4 1 0 -1.314766 -2.117400 -0.200319 5 1 0 -0.832014 -1.275216 1.316834 6 6 0 -0.967813 1.211573 0.257676 7 1 0 -0.811698 1.281645 1.318195 8 1 0 -1.284970 2.134115 -0.196356 9 6 0 1.412767 -0.008196 0.276897 10 1 0 1.805102 -0.009738 1.278628 11 6 0 0.969339 -1.212125 -0.255981 12 1 0 1.288482 -2.132949 0.199981 13 1 0 0.816328 -1.284128 -1.316862 14 6 0 0.983027 1.200125 -0.257384 15 1 0 0.827411 1.273029 -1.317754 16 1 0 1.312124 2.118034 0.197501 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914020 4.0361924 2.4725375 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 231.7908905278 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\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\GuessTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.000168 -0.000288 0.007873 Ang= -0.90 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) = -231.619320602 A.U. after 10 cycles NFock= 10 Conv=0.85D-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 0.000002524 -0.000037119 0.000252707 2 1 -0.000009219 -0.000052889 0.000003678 3 6 -0.000097749 0.000116772 0.000040430 4 1 0.000001830 -0.000019426 -0.000042282 5 1 0.000034545 0.000007621 -0.000136400 6 6 0.000266111 -0.000015112 -0.000231611 7 1 -0.000039725 0.000116615 0.000097865 8 1 -0.000047711 0.000098734 0.000079962 9 6 -0.000063358 0.000059108 0.000289227 10 1 0.000030960 -0.000020370 0.000000090 11 6 -0.000018326 -0.000393775 -0.000283689 12 1 -0.000013036 0.000039219 0.000095442 13 1 -0.000032786 0.000146986 0.000075849 14 6 0.000012980 0.000199607 -0.000137523 15 1 -0.000018775 -0.000172481 -0.000053807 16 1 -0.000008267 -0.000073490 -0.000049939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393775 RMS 0.000125033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263610 RMS 0.000109638 Search for a saddle point. Step number 17 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15462 0.00250 0.01024 0.01188 0.01520 Eigenvalues --- 0.01802 0.01985 0.02068 0.02636 0.02827 Eigenvalues --- 0.03912 0.04504 0.05373 0.05622 0.07084 Eigenvalues --- 0.08271 0.08524 0.11865 0.12492 0.12918 Eigenvalues --- 0.13433 0.14180 0.14912 0.15951 0.17775 Eigenvalues --- 0.26360 0.31174 0.31775 0.34069 0.37076 Eigenvalues --- 0.37207 0.39110 0.39510 0.39948 0.40066 Eigenvalues --- 0.40393 0.40542 0.48056 0.53312 0.54779 Eigenvalues --- 0.60685 0.71509 Eigenvectors required to have negative eigenvalues: R6 D11 D33 D13 D30 1 -0.24366 0.24353 -0.23531 -0.22526 0.22024 D10 R3 D26 D5 R14 1 -0.21502 -0.19955 -0.19768 -0.19736 0.19474 RFO step: Lambda0=3.673805496D-09 Lambda=-6.67292324D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00293210 RMS(Int)= 0.00000390 Iteration 2 RMS(Cart)= 0.00000488 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 -0.00001 0.00000 0.00006 0.00006 2.03310 R2 2.62536 -0.00008 0.00000 -0.00003 -0.00003 2.62533 R3 2.62537 0.00020 0.00000 -0.00010 -0.00010 2.62527 R4 2.03343 -0.00004 0.00000 -0.00019 -0.00019 2.03324 R5 2.03015 -0.00007 0.00000 -0.00050 -0.00050 2.02965 R6 3.81804 0.00022 0.00000 -0.00210 -0.00210 3.81594 R7 4.52206 0.00009 0.00000 -0.00577 -0.00577 4.51628 R8 4.81141 -0.00007 0.00000 -0.01346 -0.01346 4.79795 R9 4.52059 0.00006 0.00000 -0.00638 -0.00638 4.51421 R10 4.81030 -0.00003 0.00000 -0.01350 -0.01350 4.79680 R11 2.03001 0.00001 0.00000 0.00008 0.00008 2.03009 R12 2.03338 -0.00001 0.00000 -0.00009 -0.00009 2.03329 R13 2.03301 0.00003 0.00000 0.00010 0.00010 2.03311 R14 2.62531 -0.00006 0.00000 0.00009 0.00009 2.62540 R15 2.62541 0.00016 0.00000 -0.00022 -0.00022 2.62519 R16 2.03325 0.00000 0.00000 0.00012 0.00012 2.03337 R17 2.03008 -0.00001 0.00000 -0.00021 -0.00021 2.02988 R18 2.02995 0.00003 0.00000 0.00012 0.00012 2.03007 R19 2.03335 0.00001 0.00000 -0.00007 -0.00007 2.03328 A1 2.06328 -0.00017 0.00000 -0.00164 -0.00164 2.06164 A2 2.06289 -0.00006 0.00000 -0.00027 -0.00027 2.06262 A3 2.10271 0.00026 0.00000 0.00209 0.00209 2.10479 A4 2.07683 -0.00004 0.00000 -0.00041 -0.00041 2.07642 A5 2.07560 -0.00015 0.00000 0.00053 0.00053 2.07613 A6 1.77749 0.00026 0.00000 0.00156 0.00156 1.77905 A7 1.58033 0.00026 0.00000 0.00236 0.00236 1.58269 A8 1.98574 0.00012 0.00000 0.00181 0.00181 1.98755 A9 1.75579 -0.00008 0.00000 -0.00261 -0.00261 1.75318 A10 2.14044 -0.00007 0.00000 -0.00202 -0.00202 2.13842 A11 1.27546 0.00005 0.00000 0.00311 0.00311 1.27856 A12 2.07514 -0.00012 0.00000 -0.00099 -0.00099 2.07416 A13 2.07746 -0.00010 0.00000 -0.00078 -0.00078 2.07668 A14 1.98611 0.00007 0.00000 0.00078 0.00078 1.98689 A15 2.06271 -0.00002 0.00000 -0.00028 -0.00028 2.06243 A16 2.06250 0.00002 0.00000 0.00028 0.00028 2.06279 A17 2.10304 0.00004 0.00000 0.00024 0.00024 2.10329 A18 1.77881 0.00013 0.00000 -0.00024 -0.00024 1.77857 A19 1.75633 -0.00008 0.00000 -0.00259 -0.00259 1.75374 A20 1.58181 0.00009 0.00000 0.00022 0.00022 1.58203 A21 2.14154 -0.00008 0.00000 -0.00174 -0.00174 2.13980 A22 2.07651 -0.00003 0.00000 -0.00044 -0.00045 2.07606 A23 2.07411 -0.00001 0.00000 0.00206 0.00206 2.07617 A24 1.98600 0.00005 0.00000 0.00122 0.00121 1.98721 A25 1.27457 0.00006 0.00000 0.00296 0.00296 1.27753 A26 2.07539 -0.00016 0.00000 -0.00192 -0.00192 2.07346 A27 2.07688 0.00000 0.00000 -0.00014 -0.00014 2.07674 A28 1.98638 0.00003 0.00000 0.00018 0.00018 1.98655 D1 -0.31403 -0.00009 0.00000 0.00207 0.00207 -0.31195 D2 -2.86895 0.00000 0.00000 -0.00206 -0.00206 -2.87101 D3 1.59421 -0.00003 0.00000 -0.00024 -0.00024 1.59397 D4 1.17280 -0.00003 0.00000 -0.00150 -0.00150 1.17129 D5 -3.10143 -0.00020 0.00000 0.00158 0.00158 -3.09984 D6 0.62683 -0.00010 0.00000 -0.00255 -0.00255 0.62429 D7 -1.19319 -0.00014 0.00000 -0.00073 -0.00073 -1.19392 D8 -1.61461 -0.00014 0.00000 -0.00199 -0.00199 -1.61660 D9 2.87131 -0.00017 0.00000 -0.00088 -0.00088 2.87042 D10 0.31526 0.00007 0.00000 0.00067 0.00067 0.31593 D11 -0.62440 -0.00009 0.00000 -0.00066 -0.00066 -0.62506 D12 3.10274 0.00016 0.00000 0.00089 0.00089 3.10363 D13 -2.24359 -0.00025 0.00000 -0.00052 -0.00052 -2.24411 D14 1.45555 -0.00011 0.00000 -0.00375 -0.00375 1.45179 D15 -0.29720 -0.00006 0.00000 0.00170 0.00169 -0.29551 D16 0.95731 -0.00003 0.00000 -0.00171 -0.00171 0.95560 D17 3.10254 -0.00005 0.00000 -0.00324 -0.00324 3.09930 D18 3.10222 -0.00001 0.00000 -0.00256 -0.00256 3.09966 D19 -1.03573 -0.00002 0.00000 -0.00409 -0.00410 -1.03982 D20 1.59310 -0.00005 0.00000 -0.00027 -0.00027 1.59283 D21 1.17129 -0.00002 0.00000 -0.00129 -0.00129 1.17000 D22 -0.31653 -0.00002 0.00000 0.00323 0.00323 -0.31331 D23 -2.86873 -0.00005 0.00000 -0.00234 -0.00234 -2.87106 D24 -1.19226 -0.00016 0.00000 -0.00111 -0.00111 -1.19337 D25 -1.61407 -0.00013 0.00000 -0.00213 -0.00213 -1.61620 D26 -3.10188 -0.00013 0.00000 0.00238 0.00238 -3.09950 D27 0.62911 -0.00016 0.00000 -0.00318 -0.00318 0.62593 D28 2.87211 -0.00020 0.00000 -0.00100 -0.00100 2.87111 D29 0.31610 0.00003 0.00000 0.00240 0.00240 0.31850 D30 -0.62569 -0.00009 0.00000 -0.00027 -0.00027 -0.62595 D31 3.10149 0.00014 0.00000 0.00313 0.00313 3.10462 D32 -0.29736 -0.00004 0.00000 0.00190 0.00190 -0.29546 D33 -2.24550 -0.00010 0.00000 0.00118 0.00118 -2.24432 D34 1.45639 -0.00011 0.00000 -0.00355 -0.00355 1.45284 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.010786 0.001800 NO RMS Displacement 0.002932 0.001200 NO Predicted change in Energy=-3.335011D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.701537 2.344898 2.792131 2 1 0 -2.610991 2.653276 2.307056 3 6 0 -1.797690 1.479651 3.874791 4 1 0 -2.744400 1.374046 4.375037 5 1 0 -0.948521 1.359484 4.521356 6 6 0 -0.508903 2.470073 2.090754 7 1 0 0.418200 2.410903 2.630245 8 1 0 -0.473236 3.121135 1.234860 9 6 0 -0.461160 -0.201302 2.276891 10 1 0 0.449315 -0.507919 2.761174 11 6 0 -1.652398 -0.325235 2.980989 12 1 0 -1.684718 -0.972289 3.840106 13 1 0 -2.581599 -0.267731 2.445163 14 6 0 -0.369117 0.662892 1.193129 15 1 0 -1.221573 0.778797 0.549754 16 1 0 0.574668 0.765545 0.686735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075872 0.000000 3 C 1.389262 2.120529 0.000000 4 H 2.129720 2.435317 1.075945 0.000000 5 H 2.127979 3.056276 1.074046 1.801889 0.000000 6 C 1.389236 2.121114 2.413440 3.378856 2.708228 7 H 2.126934 3.056009 2.706713 3.757846 2.559240 8 H 2.129874 2.436902 3.379036 4.251025 3.759038 9 C 2.878740 3.573695 2.676789 3.478091 2.776904 10 H 3.572911 4.423217 3.199939 4.043038 2.922222 11 C 2.677255 3.200720 2.019308 2.454260 2.388818 12 H 3.478831 4.043877 2.454787 2.629517 2.538357 13 H 2.778620 2.924418 2.389915 2.538965 3.102475 14 C 2.676060 3.198196 3.146304 4.033887 3.449354 15 H 2.776922 2.921004 3.446589 4.160061 4.023106 16 H 3.479678 4.041954 4.037540 4.999005 4.168595 6 7 8 9 10 6 C 0.000000 7 H 1.074277 0.000000 8 H 1.075969 1.801717 0.000000 9 C 2.678278 2.778804 3.482034 0.000000 10 H 3.199388 2.921923 4.043609 1.075876 0.000000 11 C 3.148626 3.449181 4.039413 1.389302 2.121058 12 H 4.036413 4.163174 5.001112 2.129590 2.435945 13 H 3.452137 4.025933 4.170665 2.128142 3.056794 14 C 2.022665 2.395978 2.460801 1.389188 2.121178 15 H 2.396455 3.111442 2.552632 2.126458 3.055795 16 H 2.459840 2.551258 2.635783 2.129866 2.437359 11 12 13 14 15 11 C 0.000000 12 H 1.076014 0.000000 13 H 1.074165 1.801849 0.000000 14 C 2.412395 3.378034 2.707163 0.000000 15 H 2.704699 3.755958 2.556847 1.074266 0.000000 16 H 3.378346 4.250722 3.757892 1.075965 1.801506 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 -1.412069 -0.015007 -0.277197 2 1 0 -1.804085 -0.018855 -1.279099 3 6 0 -0.963090 -1.217205 0.254957 4 1 0 -1.274488 -2.139028 -0.204314 5 1 0 -0.807254 -1.290576 1.315101 6 6 0 -0.991770 1.196063 0.258184 7 1 0 -0.838917 1.268465 1.319063 8 1 0 -1.327698 2.111656 -0.196294 9 6 0 1.412518 0.016152 0.277669 10 1 0 1.803437 0.021840 1.279996 11 6 0 0.990673 -1.195695 -0.254901 12 1 0 1.322915 -2.110289 0.204380 13 1 0 0.837694 -1.272613 -1.315331 14 6 0 0.963688 1.216546 -0.258476 15 1 0 0.809913 1.284080 -1.319532 16 1 0 1.278779 2.140192 0.194621 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5894115 4.0330750 2.4708860 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 231.7411786607 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\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\GuessTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.000157 0.000242 -0.008691 Ang= 1.00 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) = -231.619316959 A.U. after 10 cycles NFock= 10 Conv=0.33D-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 -0.000131982 0.000181144 -0.000055428 2 1 0.000024554 0.000013790 -0.000061745 3 6 0.000082537 -0.000314865 -0.000162389 4 1 0.000054430 0.000144794 0.000175109 5 1 0.000068314 0.000241779 0.000154824 6 6 -0.000325482 -0.000116707 0.000278477 7 1 0.000052791 -0.000186991 -0.000158226 8 1 0.000029612 -0.000120058 -0.000090494 9 6 0.000079407 0.000186795 -0.000005617 10 1 -0.000007273 -0.000019935 -0.000022926 11 6 -0.000003058 0.000139677 0.000170154 12 1 -0.000128437 -0.000104923 -0.000094620 13 1 0.000036057 -0.000142232 -0.000143343 14 6 0.000128815 -0.000343292 -0.000054522 15 1 0.000012070 0.000306332 0.000044872 16 1 0.000027646 0.000134691 0.000025876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343292 RMS 0.000147019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000442758 RMS 0.000175443 Search for a saddle point. Step number 18 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 9 10 11 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 --- -0.15069 -0.00575 0.01043 0.01153 0.01531 Eigenvalues --- 0.01797 0.02076 0.02191 0.02669 0.02864 Eigenvalues --- 0.03949 0.04480 0.05548 0.05642 0.07090 Eigenvalues --- 0.08273 0.08544 0.11879 0.12503 0.12958 Eigenvalues --- 0.13465 0.14194 0.15026 0.15967 0.18335 Eigenvalues --- 0.26873 0.31192 0.31883 0.34093 0.37101 Eigenvalues --- 0.37234 0.39112 0.39535 0.39948 0.40073 Eigenvalues --- 0.40395 0.40541 0.48056 0.53599 0.55085 Eigenvalues --- 0.61072 0.71933 Eigenvectors required to have negative eigenvalues: D11 R6 D33 D30 D13 1 -0.24660 0.23852 0.23412 -0.22691 0.22206 D10 D26 R3 D5 D29 1 0.22037 0.20054 0.19805 0.19774 0.19430 RFO step: Lambda0=8.636622519D-08 Lambda=-5.74770419D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.492 Iteration 1 RMS(Cart)= 0.04243480 RMS(Int)= 0.00107087 Iteration 2 RMS(Cart)= 0.00168025 RMS(Int)= 0.00036181 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00036181 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 0.00001 0.00000 -0.00067 -0.00067 2.03244 R2 2.62533 -0.00010 0.00000 -0.00489 -0.00489 2.62043 R3 2.62527 -0.00026 0.00000 0.00075 0.00075 2.62603 R4 2.03324 0.00001 0.00000 -0.00206 -0.00196 2.03129 R5 2.02965 0.00008 0.00000 -0.00229 -0.00213 2.02753 R6 3.81594 -0.00030 0.00000 -0.03846 -0.03906 3.77688 R7 4.51628 -0.00015 0.00000 -0.09896 -0.09895 4.41733 R8 4.79795 0.00020 0.00000 -0.17316 -0.17308 4.62487 R9 4.51421 -0.00004 0.00000 -0.06980 -0.06941 4.44480 R10 4.79680 0.00015 0.00000 -0.17430 -0.17464 4.62216 R11 2.03009 -0.00002 0.00000 -0.00157 -0.00157 2.02852 R12 2.03329 0.00000 0.00000 0.00044 0.00044 2.03372 R13 2.03311 -0.00001 0.00000 0.00070 0.00070 2.03381 R14 2.62540 0.00024 0.00000 -0.00127 -0.00127 2.62413 R15 2.62519 0.00006 0.00000 0.00513 0.00513 2.63031 R16 2.03337 0.00004 0.00000 -0.00129 -0.00093 2.03244 R17 2.02988 0.00004 0.00000 -0.00410 -0.00388 2.02600 R18 2.03007 0.00000 0.00000 0.00035 0.00035 2.03042 R19 2.03328 0.00002 0.00000 0.00134 0.00134 2.03462 A1 2.06164 0.00029 0.00000 0.00801 0.00786 2.06950 A2 2.06262 0.00008 0.00000 -0.00344 -0.00354 2.05909 A3 2.10479 -0.00044 0.00000 -0.01314 -0.01326 2.09153 A4 2.07642 0.00003 0.00000 -0.00832 -0.00823 2.06820 A5 2.07613 0.00014 0.00000 0.00782 0.00753 2.08366 A6 1.77905 -0.00041 0.00000 0.02104 0.02106 1.80012 A7 1.58269 -0.00042 0.00000 0.04516 0.04572 1.62841 A8 1.98755 -0.00009 0.00000 0.00327 0.00343 1.99098 A9 1.75318 0.00019 0.00000 -0.00704 -0.00747 1.74571 A10 2.13842 0.00013 0.00000 -0.01447 -0.01582 2.12261 A11 1.27856 -0.00013 0.00000 0.03710 0.03666 1.31523 A12 2.07416 0.00021 0.00000 0.01132 0.01129 2.08545 A13 2.07668 0.00007 0.00000 0.00157 0.00153 2.07821 A14 1.98689 -0.00008 0.00000 -0.00598 -0.00602 1.98087 A15 2.06243 -0.00008 0.00000 -0.00740 -0.00743 2.05500 A16 2.06279 -0.00018 0.00000 -0.01135 -0.01137 2.05142 A17 2.10329 0.00024 0.00000 0.01417 0.01414 2.11743 A18 1.77857 -0.00022 0.00000 0.01473 0.01495 1.79352 A19 1.75374 0.00008 0.00000 -0.02952 -0.02984 1.72390 A20 1.58203 -0.00025 0.00000 0.03497 0.03546 1.61750 A21 2.13980 0.00008 0.00000 -0.03462 -0.03590 2.10390 A22 2.07606 0.00003 0.00000 -0.00207 -0.00223 2.07383 A23 2.07617 0.00012 0.00000 0.02865 0.02801 2.10418 A24 1.98721 -0.00010 0.00000 0.00114 0.00039 1.98760 A25 1.27753 -0.00007 0.00000 0.05487 0.05445 1.33198 A26 2.07346 0.00028 0.00000 0.02136 0.02104 2.09450 A27 2.07674 0.00004 0.00000 0.00672 0.00639 2.08313 A28 1.98655 -0.00010 0.00000 -0.00556 -0.00593 1.98062 D1 -0.31195 0.00008 0.00000 0.02653 0.02665 -0.28531 D2 -2.87101 -0.00003 0.00000 0.02034 0.02048 -2.85053 D3 1.59397 0.00005 0.00000 0.02839 0.02791 1.62188 D4 1.17129 0.00005 0.00000 0.00228 0.00241 1.17370 D5 -3.09984 0.00031 0.00000 0.05413 0.05429 -3.04555 D6 0.62429 0.00020 0.00000 0.04793 0.04812 0.67241 D7 -1.19392 0.00028 0.00000 0.05599 0.05555 -1.13837 D8 -1.61660 0.00028 0.00000 0.02987 0.03005 -1.58655 D9 2.87042 0.00030 0.00000 0.02315 0.02308 2.89351 D10 0.31593 -0.00005 0.00000 0.01248 0.01240 0.32833 D11 -0.62506 0.00011 0.00000 -0.00221 -0.00213 -0.62719 D12 3.10363 -0.00023 0.00000 -0.01287 -0.01281 3.09082 D13 -2.24411 0.00035 0.00000 -0.00805 -0.00751 -2.25162 D14 1.45179 0.00021 0.00000 -0.01012 -0.00961 1.44219 D15 -0.29551 -0.00002 0.00000 0.05261 0.05282 -0.24268 D16 0.95560 0.00017 0.00000 -0.05529 -0.05488 0.90072 D17 3.09930 0.00016 0.00000 -0.06322 -0.06317 3.03613 D18 3.09966 0.00012 0.00000 -0.05941 -0.05912 3.04054 D19 -1.03982 0.00011 0.00000 -0.06734 -0.06741 -1.10723 D20 1.59283 0.00006 0.00000 0.02355 0.02325 1.61608 D21 1.17000 0.00007 0.00000 0.00376 0.00391 1.17390 D22 -0.31331 0.00010 0.00000 0.05061 0.05065 -0.26266 D23 -2.87106 0.00004 0.00000 -0.00079 -0.00068 -2.87174 D24 -1.19337 0.00015 0.00000 0.04035 0.04005 -1.15332 D25 -1.61620 0.00016 0.00000 0.02056 0.02071 -1.59549 D26 -3.09950 0.00019 0.00000 0.06740 0.06745 -3.03205 D27 0.62593 0.00013 0.00000 0.01601 0.01613 0.64205 D28 2.87111 0.00028 0.00000 0.02768 0.02775 2.89886 D29 0.31850 -0.00010 0.00000 -0.01148 -0.01157 0.30693 D30 -0.62595 0.00021 0.00000 0.01166 0.01175 -0.61420 D31 3.10462 -0.00017 0.00000 -0.02749 -0.02756 3.07706 D32 -0.29546 0.00001 0.00000 0.05805 0.05714 -0.23832 D33 -2.24432 0.00020 0.00000 0.01041 0.01123 -2.23309 D34 1.45284 0.00010 0.00000 -0.03686 -0.03631 1.41653 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000175 0.000300 YES Maximum Displacement 0.144784 0.001800 NO RMS Displacement 0.041497 0.001200 NO Predicted change in Energy=-3.951756D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.702311 2.346908 2.790328 2 1 0 -2.597265 2.674945 2.292141 3 6 0 -1.821070 1.470902 3.858678 4 1 0 -2.783624 1.355941 4.323119 5 1 0 -0.993431 1.343382 4.529431 6 6 0 -0.501341 2.432265 2.096450 7 1 0 0.425113 2.334287 2.629717 8 1 0 -0.437031 3.081124 1.240266 9 6 0 -0.462105 -0.190589 2.264435 10 1 0 0.459313 -0.489423 2.733469 11 6 0 -1.633616 -0.323209 2.998104 12 1 0 -1.623619 -0.930604 3.885637 13 1 0 -2.588619 -0.279451 2.512840 14 6 0 -0.380342 0.682298 1.183337 15 1 0 -1.233936 0.832594 0.548328 16 1 0 0.560226 0.804857 0.673889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075519 0.000000 3 C 1.386673 2.122790 0.000000 4 H 2.121486 2.428863 1.074910 0.000000 5 H 2.129332 3.057910 1.072920 1.802086 0.000000 6 C 1.389634 2.118983 2.402364 3.365315 2.710575 7 H 2.133515 3.060192 2.702058 3.757761 2.569645 8 H 2.131361 2.436808 3.371122 4.241078 3.761375 9 C 2.872902 3.573648 2.673752 3.466899 2.786679 10 H 3.566599 4.421614 3.210782 4.055737 2.948749 11 C 2.679070 3.227372 1.998640 2.428524 2.352089 12 H 3.456585 4.060443 2.409760 2.601017 2.445939 13 H 2.785732 2.962640 2.337551 2.447375 3.040535 14 C 2.664761 3.180383 3.139274 4.010959 3.465437 15 H 2.745740 2.879896 3.422073 4.113936 4.020936 16 H 3.460680 4.010700 4.032006 4.980151 4.191547 6 7 8 9 10 6 C 0.000000 7 H 1.073447 0.000000 8 H 1.076199 1.797674 0.000000 9 C 2.628521 2.701034 3.428361 0.000000 10 H 3.140846 2.825823 3.972643 1.076246 0.000000 11 C 3.112501 3.381768 4.013887 1.388631 2.116131 12 H 3.971094 4.053905 4.949741 2.127212 2.420896 13 H 3.447248 3.990973 4.188346 2.142817 3.063112 14 C 1.977575 2.338769 2.400171 1.391901 2.116804 15 H 2.343571 3.056092 2.483892 2.141880 3.064255 16 H 2.408124 2.486498 2.548861 2.136799 2.434587 11 12 13 14 15 11 C 0.000000 12 H 1.075520 0.000000 13 H 1.072113 1.799943 0.000000 14 C 2.423864 3.383727 2.751186 0.000000 15 H 2.738069 3.794515 2.632701 1.074452 0.000000 16 H 3.389314 4.253978 3.804299 1.076674 1.798764 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 -1.379791 0.327323 -0.261264 2 1 0 -1.775233 0.448875 -1.254034 3 6 0 -1.220919 -0.957062 0.236709 4 1 0 -1.731660 -1.764770 -0.255411 5 1 0 -1.090326 -1.100139 1.291996 6 6 0 -0.644360 1.374683 0.280271 7 1 0 -0.434443 1.384054 1.332951 8 1 0 -0.742050 2.357796 -0.146520 9 6 0 1.373253 -0.309895 0.256683 10 1 0 1.769573 -0.382710 1.254648 11 6 0 0.669067 -1.398699 -0.240231 12 1 0 0.749720 -2.343643 0.267035 13 1 0 0.468656 -1.485269 -1.289883 14 6 0 1.207673 0.964254 -0.278589 15 1 0 1.032217 1.086068 -1.331596 16 1 0 1.724006 1.796109 0.169344 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5975454 4.1122509 2.4946895 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.6686004365 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\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\GuessTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992733 -0.001466 -0.005033 0.120225 Ang= -13.82 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=4724663. 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) = -231.618152896 A.U. after 13 cycles NFock= 13 Conv=0.68D-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 0.000219058 -0.002451262 -0.000467556 2 1 -0.000400127 -0.000064947 0.000348283 3 6 -0.000635585 0.003843069 0.002863433 4 1 -0.000238390 0.000469182 0.002056076 5 1 0.000535503 0.001424906 0.000777419 6 6 0.004838472 0.002339143 -0.004326865 7 1 -0.000372098 0.002912115 0.002307154 8 1 -0.000113161 0.001952044 0.001145299 9 6 -0.001305204 -0.002937725 0.000206121 10 1 -0.000122656 -0.000209038 -0.000077231 11 6 0.000617665 0.000266820 -0.000397852 12 1 -0.000210388 -0.002792322 -0.001509204 13 1 0.000358324 -0.002371098 -0.003401525 14 6 -0.002746414 0.004037195 0.000748770 15 1 -0.000190281 -0.004035411 -0.000348120 16 1 -0.000234720 -0.002382670 0.000075798 ------------------------------------------------------------------- Cartesian Forces: Max 0.004838472 RMS 0.001984914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007907916 RMS 0.002782863 Search for a saddle point. Step number 19 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 9 10 11 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 --- -0.15046 -0.00080 0.00778 0.01052 0.01544 Eigenvalues --- 0.01729 0.02021 0.02229 0.02718 0.02846 Eigenvalues --- 0.03978 0.04478 0.05630 0.05917 0.07152 Eigenvalues --- 0.08337 0.08825 0.11936 0.12573 0.12965 Eigenvalues --- 0.13467 0.14168 0.15134 0.15959 0.19131 Eigenvalues --- 0.28039 0.31418 0.31937 0.34223 0.37236 Eigenvalues --- 0.37304 0.39118 0.39553 0.39950 0.40074 Eigenvalues --- 0.40400 0.40542 0.48056 0.53810 0.55571 Eigenvalues --- 0.63205 0.73231 Eigenvectors required to have negative eigenvalues: R6 D33 D13 D11 D30 1 0.25365 0.24011 0.23301 -0.22681 -0.21363 D10 R3 R14 D26 D5 1 0.20793 0.19486 -0.19150 0.18849 0.18794 RFO step: Lambda0=5.241275154D-05 Lambda=-2.14444731D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.442 Iteration 1 RMS(Cart)= 0.02319245 RMS(Int)= 0.00038963 Iteration 2 RMS(Cart)= 0.00041260 RMS(Int)= 0.00019050 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00019050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03244 0.00015 0.00000 -0.00053 -0.00053 2.03191 R2 2.62043 0.00408 0.00000 0.00233 0.00233 2.62276 R3 2.62603 0.00464 0.00000 -0.00738 -0.00738 2.61864 R4 2.03129 -0.00002 0.00000 -0.00014 -0.00019 2.03109 R5 2.02753 -0.00051 0.00000 0.00184 0.00187 2.02940 R6 3.77688 0.00531 0.00000 0.06415 0.06422 3.84110 R7 4.41733 0.00348 0.00000 0.10055 0.10063 4.51796 R8 4.62487 0.00050 0.00000 0.16938 0.16932 4.79419 R9 4.44480 0.00249 0.00000 0.08477 0.08487 4.52967 R10 4.62216 0.00111 0.00000 0.18235 0.18216 4.80431 R11 2.02852 0.00056 0.00000 -0.00106 -0.00106 2.02746 R12 2.03372 0.00026 0.00000 -0.00071 -0.00071 2.03301 R13 2.03381 -0.00008 0.00000 -0.00043 -0.00043 2.03338 R14 2.62413 -0.00473 0.00000 0.00481 0.00481 2.62894 R15 2.63031 -0.00205 0.00000 -0.00665 -0.00665 2.62366 R16 2.03244 -0.00137 0.00000 0.00199 0.00211 2.03455 R17 2.02600 -0.00092 0.00000 0.00389 0.00387 2.02987 R18 2.03042 -0.00021 0.00000 -0.00077 -0.00077 2.02965 R19 2.03462 -0.00051 0.00000 -0.00059 -0.00059 2.03403 A1 2.06950 -0.00449 0.00000 0.00623 0.00594 2.07544 A2 2.05909 -0.00200 0.00000 0.00743 0.00714 2.06622 A3 2.09153 0.00791 0.00000 0.00101 0.00073 2.09226 A4 2.06820 -0.00056 0.00000 -0.00036 -0.00036 2.06784 A5 2.08366 -0.00116 0.00000 -0.01279 -0.01293 2.07073 A6 1.80012 0.00601 0.00000 -0.01707 -0.01696 1.78316 A7 1.62841 0.00524 0.00000 -0.02200 -0.02208 1.60633 A8 1.99098 0.00024 0.00000 0.00115 0.00092 1.99190 A9 1.74571 -0.00248 0.00000 0.02486 0.02482 1.77053 A10 2.12261 -0.00161 0.00000 0.00882 0.00851 2.13112 A11 1.31523 0.00133 0.00000 -0.02089 -0.02093 1.29430 A12 2.08545 -0.00291 0.00000 0.00547 0.00528 2.09073 A13 2.07821 -0.00082 0.00000 0.00698 0.00679 2.08501 A14 1.98087 0.00088 0.00000 0.00538 0.00516 1.98603 A15 2.05500 0.00132 0.00000 0.00551 0.00494 2.05994 A16 2.05142 0.00263 0.00000 0.00882 0.00826 2.05968 A17 2.11743 -0.00359 0.00000 0.00538 0.00483 2.12226 A18 1.79352 0.00401 0.00000 -0.01763 -0.01763 1.77589 A19 1.72390 -0.00025 0.00000 0.03878 0.03894 1.76284 A20 1.61750 0.00449 0.00000 -0.02437 -0.02442 1.59308 A21 2.10390 -0.00066 0.00000 0.01877 0.01855 2.12245 A22 2.07383 -0.00045 0.00000 -0.00378 -0.00389 2.06994 A23 2.10418 -0.00343 0.00000 -0.01220 -0.01250 2.09169 A24 1.98760 0.00216 0.00000 -0.00581 -0.00650 1.98110 A25 1.33198 0.00021 0.00000 -0.02783 -0.02788 1.30410 A26 2.09450 -0.00341 0.00000 -0.00002 -0.00006 2.09444 A27 2.08313 -0.00139 0.00000 0.00442 0.00437 2.08751 A28 1.98062 0.00193 0.00000 0.00372 0.00367 1.98429 D1 -0.28531 -0.00184 0.00000 -0.00089 -0.00088 -0.28618 D2 -2.85053 0.00083 0.00000 0.02110 0.02124 -2.82929 D3 1.62188 -0.00117 0.00000 0.01805 0.01804 1.63991 D4 1.17370 -0.00057 0.00000 0.03389 0.03379 1.20749 D5 -3.04555 -0.00549 0.00000 -0.04501 -0.04502 -3.09057 D6 0.67241 -0.00282 0.00000 -0.02302 -0.02290 0.64951 D7 -1.13837 -0.00482 0.00000 -0.02607 -0.02610 -1.16447 D8 -1.58655 -0.00421 0.00000 -0.01023 -0.01035 -1.59690 D9 2.89351 -0.00458 0.00000 -0.00476 -0.00473 2.88878 D10 0.32833 0.00054 0.00000 -0.04021 -0.04028 0.28805 D11 -0.62719 -0.00151 0.00000 0.03886 0.03893 -0.58826 D12 3.09082 0.00361 0.00000 0.00340 0.00338 3.09420 D13 -2.25162 -0.00530 0.00000 0.01885 0.01903 -2.23259 D14 1.44219 -0.00251 0.00000 0.04013 0.04037 1.48256 D15 -0.24268 -0.00009 0.00000 -0.01789 -0.01796 -0.26064 D16 0.90072 -0.00182 0.00000 0.01699 0.01719 0.91791 D17 3.03613 -0.00109 0.00000 0.02137 0.02126 3.05739 D18 3.04054 -0.00123 0.00000 0.02017 0.02018 3.06072 D19 -1.10723 -0.00050 0.00000 0.02454 0.02424 -1.08299 D20 1.61608 -0.00038 0.00000 0.03976 0.03984 1.65592 D21 1.17390 -0.00043 0.00000 0.05462 0.05457 1.22847 D22 -0.26266 -0.00249 0.00000 0.00571 0.00569 -0.25697 D23 -2.87174 0.00047 0.00000 0.05293 0.05296 -2.81878 D24 -1.15332 -0.00205 0.00000 -0.02150 -0.02144 -1.17475 D25 -1.59549 -0.00210 0.00000 -0.00664 -0.00671 -1.60220 D26 -3.03205 -0.00416 0.00000 -0.05555 -0.05558 -3.08763 D27 0.64205 -0.00120 0.00000 -0.00833 -0.00832 0.63374 D28 2.89886 -0.00391 0.00000 -0.03205 -0.03210 2.86676 D29 0.30693 0.00130 0.00000 -0.04959 -0.04967 0.25726 D30 -0.61420 -0.00251 0.00000 0.02842 0.02849 -0.58571 D31 3.07706 0.00270 0.00000 0.01087 0.01092 3.08798 D32 -0.23832 -0.00126 0.00000 -0.01717 -0.01775 -0.25607 D33 -2.23309 -0.00415 0.00000 0.01284 0.01293 -2.22016 D34 1.41653 -0.00069 0.00000 0.05719 0.05707 1.47360 Item Value Threshold Converged? Maximum Force 0.007908 0.000450 NO RMS Force 0.002783 0.000300 NO Maximum Displacement 0.092804 0.001800 NO RMS Displacement 0.023261 0.001200 NO Predicted change in Energy=-8.184585D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.710964 2.347370 2.786147 2 1 0 -2.607618 2.685221 2.298286 3 6 0 -1.820089 1.488472 3.870891 4 1 0 -2.773900 1.396294 4.357679 5 1 0 -0.978823 1.381933 4.529835 6 6 0 -0.511249 2.442927 2.099279 7 1 0 0.415938 2.337531 2.628718 8 1 0 -0.446614 3.077484 1.232934 9 6 0 -0.457213 -0.186082 2.271776 10 1 0 0.459521 -0.516635 2.728004 11 6 0 -1.637363 -0.335688 2.993048 12 1 0 -1.635930 -0.979713 3.855820 13 1 0 -2.582702 -0.303436 2.484018 14 6 0 -0.371783 0.676861 1.187507 15 1 0 -1.225179 0.828490 0.553241 16 1 0 0.570311 0.805196 0.682985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075239 0.000000 3 C 1.387906 2.127322 0.000000 4 H 2.122284 2.435176 1.074809 0.000000 5 H 2.123334 3.054725 1.073911 1.803370 0.000000 6 C 1.385726 2.119687 2.400554 3.363838 2.692943 7 H 2.132743 3.061366 2.695127 3.748373 2.544165 8 H 2.131693 2.441061 3.371974 4.243429 3.745357 9 C 2.873125 3.587384 2.686770 3.495989 2.798139 10 H 3.594010 4.454647 3.243958 4.095137 2.986635 11 C 2.692030 3.248074 2.032623 2.480664 2.397001 12 H 3.495613 4.099004 2.475092 2.681836 2.542333 13 H 2.806773 2.994526 2.390801 2.536974 3.098106 14 C 2.672013 3.204107 3.155448 4.041997 3.469406 15 H 2.743874 2.898925 3.434573 4.146647 4.022473 16 H 3.464939 4.030251 4.042725 5.003651 4.186968 6 7 8 9 10 6 C 0.000000 7 H 1.072888 0.000000 8 H 1.075822 1.799927 0.000000 9 C 2.635216 2.694146 3.424934 0.000000 10 H 3.177530 2.856225 3.996750 1.076016 0.000000 11 C 3.128523 3.390410 4.020650 1.391175 2.121299 12 H 4.008094 4.089016 4.975425 2.128008 2.424319 13 H 3.461424 3.998435 4.190310 2.139281 3.059429 14 C 1.992428 2.335683 2.402219 1.388383 2.118638 15 H 2.346558 3.045992 2.475100 2.138338 3.062217 16 H 2.420294 2.481483 2.549485 2.136047 2.437544 11 12 13 14 15 11 C 0.000000 12 H 1.076637 0.000000 13 H 1.074159 1.798769 0.000000 14 C 2.426299 3.385587 2.744100 0.000000 15 H 2.734568 3.787525 2.617637 1.074044 0.000000 16 H 3.392909 4.256793 3.796614 1.076361 1.800322 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 -1.401807 0.209412 -0.271808 2 1 0 -1.818729 0.294014 -1.259309 3 6 0 -1.152760 -1.054193 0.245458 4 1 0 -1.618260 -1.901278 -0.224617 5 1 0 -1.018892 -1.159183 1.305807 6 6 0 -0.769369 1.315385 0.273244 7 1 0 -0.553339 1.341958 1.323821 8 1 0 -0.933277 2.286014 -0.160815 9 6 0 1.391933 -0.192288 0.265318 10 1 0 1.822691 -0.241416 1.250125 11 6 0 0.798349 -1.341622 -0.246598 12 1 0 0.995790 -2.282911 0.237280 13 1 0 0.629032 -1.430425 -1.303606 14 6 0 1.130635 1.061699 -0.270263 15 1 0 0.944566 1.168055 -1.322706 16 1 0 1.568535 1.934812 0.181922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5948636 4.0565178 2.4760875 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0484975542 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\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\GuessTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999108 0.000448 0.001408 -0.042209 Ang= 4.84 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) = -231.618399674 A.U. after 12 cycles NFock= 12 Conv=0.59D-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 -0.000359833 -0.000539449 0.002562470 2 1 -0.000393160 -0.001090446 -0.000258276 3 6 -0.000389360 0.002642940 0.000527136 4 1 -0.000416360 -0.001419669 0.001101536 5 1 -0.000191763 -0.001051398 0.000081675 6 6 0.005744645 0.000839039 -0.006240264 7 1 -0.000434308 0.003788764 0.002698484 8 1 -0.000160317 0.002613309 0.001556492 9 6 -0.002864795 -0.007613945 -0.000255859 10 1 0.000012659 0.001741112 0.000969024 11 6 0.002111454 0.000738514 -0.001713897 12 1 0.000132503 0.000310828 -0.000305878 13 1 0.000837021 0.000730002 -0.001097054 14 6 -0.003346774 0.004594152 0.000822378 15 1 -0.000126521 -0.003814202 -0.000532963 16 1 -0.000155093 -0.002469551 0.000084998 ------------------------------------------------------------------- Cartesian Forces: Max 0.007613945 RMS 0.002322329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008620601 RMS 0.003120899 Search for a saddle point. Step number 20 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 9 10 11 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15280 0.00653 0.01003 0.01325 0.01538 Eigenvalues --- 0.01716 0.01946 0.02164 0.02727 0.02837 Eigenvalues --- 0.03958 0.04438 0.05676 0.05867 0.07108 Eigenvalues --- 0.08310 0.08946 0.11956 0.12584 0.12968 Eigenvalues --- 0.13569 0.14336 0.15295 0.16031 0.19511 Eigenvalues --- 0.28840 0.31302 0.32009 0.34208 0.37133 Eigenvalues --- 0.37279 0.39115 0.39570 0.39951 0.40077 Eigenvalues --- 0.40404 0.40543 0.48065 0.53892 0.56153 Eigenvalues --- 0.66020 0.76070 Eigenvectors required to have negative eigenvalues: R6 D33 D13 D11 D30 1 0.24553 0.23619 0.23223 -0.22986 -0.21838 D10 D29 R3 D5 R14 1 0.21348 0.20079 0.19420 0.19016 -0.18975 RFO step: Lambda0=4.929356717D-05 Lambda=-1.83625173D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02935156 RMS(Int)= 0.00053598 Iteration 2 RMS(Cart)= 0.00058349 RMS(Int)= 0.00015897 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00015897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03191 0.00010 0.00000 0.00125 0.00125 2.03315 R2 2.62276 0.00357 0.00000 0.00251 0.00251 2.62528 R3 2.61864 0.00594 0.00000 0.00752 0.00752 2.62616 R4 2.03109 0.00018 0.00000 0.00273 0.00276 2.03385 R5 2.02940 -0.00049 0.00000 0.00078 0.00082 2.03022 R6 3.84110 0.00519 0.00000 -0.01877 -0.01896 3.82214 R7 4.51796 0.00244 0.00000 0.00052 0.00042 4.51838 R8 4.79419 -0.00131 0.00000 0.00765 0.00779 4.80198 R9 4.52967 0.00212 0.00000 -0.00080 -0.00077 4.52891 R10 4.80431 -0.00098 0.00000 0.00501 0.00502 4.80934 R11 2.02746 0.00058 0.00000 0.00269 0.00269 2.03015 R12 2.03301 0.00028 0.00000 0.00034 0.00034 2.03335 R13 2.03338 -0.00011 0.00000 -0.00036 -0.00036 2.03302 R14 2.62894 -0.00687 0.00000 -0.00456 -0.00456 2.62438 R15 2.62366 -0.00157 0.00000 0.00200 0.00200 2.62567 R16 2.03455 -0.00173 0.00000 -0.00142 -0.00142 2.03313 R17 2.02987 -0.00124 0.00000 -0.00041 -0.00035 2.02951 R18 2.02965 -0.00012 0.00000 0.00034 0.00034 2.02999 R19 2.03403 -0.00047 0.00000 -0.00063 -0.00063 2.03340 A1 2.07544 -0.00504 0.00000 -0.01336 -0.01337 2.06207 A2 2.06622 -0.00242 0.00000 -0.00425 -0.00428 2.06195 A3 2.09226 0.00862 0.00000 0.01324 0.01321 2.10547 A4 2.06784 -0.00086 0.00000 0.00712 0.00711 2.07494 A5 2.07073 -0.00113 0.00000 0.00307 0.00308 2.07381 A6 1.78316 0.00705 0.00000 -0.00301 -0.00307 1.78008 A7 1.60633 0.00607 0.00000 -0.01982 -0.01965 1.58668 A8 1.99190 0.00029 0.00000 -0.00610 -0.00609 1.98581 A9 1.77053 -0.00307 0.00000 -0.01346 -0.01358 1.75695 A10 2.13112 -0.00172 0.00000 0.01198 0.01175 2.14287 A11 1.29430 0.00146 0.00000 -0.01744 -0.01759 1.27671 A12 2.09073 -0.00321 0.00000 -0.01636 -0.01676 2.07397 A13 2.08501 -0.00116 0.00000 -0.00834 -0.00874 2.07626 A14 1.98603 0.00099 0.00000 0.00129 0.00082 1.98685 A15 2.05994 0.00155 0.00000 0.00347 0.00324 2.06318 A16 2.05968 0.00284 0.00000 0.00333 0.00310 2.06278 A17 2.12226 -0.00431 0.00000 -0.01695 -0.01718 2.10508 A18 1.77589 0.00488 0.00000 0.00412 0.00421 1.78010 A19 1.76284 -0.00103 0.00000 -0.00761 -0.00772 1.75512 A20 1.59308 0.00530 0.00000 -0.00602 -0.00586 1.58722 A21 2.12245 -0.00106 0.00000 0.01350 0.01319 2.13563 A22 2.06994 -0.00066 0.00000 0.00533 0.00531 2.07525 A23 2.09169 -0.00372 0.00000 -0.01605 -0.01598 2.07571 A24 1.98110 0.00265 0.00000 0.00685 0.00680 1.98790 A25 1.30410 0.00059 0.00000 -0.02208 -0.02232 1.28179 A26 2.09444 -0.00287 0.00000 -0.01707 -0.01753 2.07692 A27 2.08751 -0.00164 0.00000 -0.01042 -0.01087 2.07663 A28 1.98429 0.00180 0.00000 0.00328 0.00275 1.98704 D1 -0.28618 -0.00235 0.00000 -0.02422 -0.02413 -0.31032 D2 -2.82929 0.00055 0.00000 -0.02939 -0.02941 -2.85871 D3 1.63991 -0.00182 0.00000 -0.03951 -0.03966 1.60025 D4 1.20749 -0.00120 0.00000 -0.03127 -0.03115 1.17634 D5 -3.09057 -0.00570 0.00000 -0.00891 -0.00884 -3.09941 D6 0.64951 -0.00281 0.00000 -0.01408 -0.01412 0.63539 D7 -1.16447 -0.00517 0.00000 -0.02420 -0.02437 -1.18884 D8 -1.59690 -0.00455 0.00000 -0.01596 -0.01586 -1.61276 D9 2.88878 -0.00530 0.00000 -0.02028 -0.02016 2.86862 D10 0.28805 0.00134 0.00000 0.02735 0.02726 0.31531 D11 -0.58826 -0.00247 0.00000 -0.03728 -0.03719 -0.62545 D12 3.09420 0.00416 0.00000 0.01035 0.01023 3.10443 D13 -2.23259 -0.00652 0.00000 -0.01237 -0.01239 -2.24498 D14 1.48256 -0.00339 0.00000 -0.02153 -0.02158 1.46098 D15 -0.26064 -0.00017 0.00000 -0.02821 -0.02824 -0.28888 D16 0.91791 -0.00165 0.00000 0.02963 0.02964 0.94755 D17 3.05739 -0.00098 0.00000 0.03409 0.03405 3.09144 D18 3.06072 -0.00110 0.00000 0.03105 0.03106 3.09178 D19 -1.08299 -0.00043 0.00000 0.03551 0.03547 -1.04752 D20 1.65592 -0.00122 0.00000 -0.04962 -0.04966 1.60625 D21 1.22847 -0.00134 0.00000 -0.04501 -0.04492 1.18355 D22 -0.25697 -0.00288 0.00000 -0.04530 -0.04527 -0.30224 D23 -2.81878 -0.00049 0.00000 -0.04033 -0.04035 -2.85913 D24 -1.17475 -0.00203 0.00000 -0.01318 -0.01324 -1.18800 D25 -1.60220 -0.00215 0.00000 -0.00857 -0.00850 -1.61070 D26 -3.08763 -0.00369 0.00000 -0.00886 -0.00885 -3.09649 D27 0.63374 -0.00130 0.00000 -0.00389 -0.00393 0.62980 D28 2.86676 -0.00345 0.00000 -0.00025 -0.00015 2.86661 D29 0.25726 0.00171 0.00000 0.04968 0.04954 0.30681 D30 -0.58571 -0.00286 0.00000 -0.03667 -0.03653 -0.62225 D31 3.08798 0.00230 0.00000 0.01326 0.01316 3.10113 D32 -0.25607 -0.00153 0.00000 -0.03348 -0.03344 -0.28951 D33 -2.22016 -0.00500 0.00000 -0.02197 -0.02181 -2.24197 D34 1.47360 -0.00182 0.00000 -0.01725 -0.01714 1.45646 Item Value Threshold Converged? Maximum Force 0.008621 0.000450 NO RMS Force 0.003121 0.000300 NO Maximum Displacement 0.132517 0.001800 NO RMS Displacement 0.029487 0.001200 NO Predicted change in Energy=-9.227460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.701679 2.345334 2.791332 2 1 0 -2.609425 2.656737 2.304934 3 6 0 -1.801711 1.480832 3.874202 4 1 0 -2.750561 1.378357 4.371734 5 1 0 -0.955903 1.368440 4.527040 6 6 0 -0.507539 2.468101 2.091164 7 1 0 0.418701 2.407656 2.632062 8 1 0 -0.469806 3.119560 1.235620 9 6 0 -0.460681 -0.202163 2.275463 10 1 0 0.451190 -0.515221 2.752843 11 6 0 -1.648993 -0.328406 2.983019 12 1 0 -1.676146 -0.974637 3.842773 13 1 0 -2.579521 -0.274784 2.449482 14 6 0 -0.370789 0.663146 1.192082 15 1 0 -1.223714 0.784598 0.550421 16 1 0 0.572920 0.768675 0.686001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075899 0.000000 3 C 1.389236 2.120792 0.000000 4 H 2.129053 2.434304 1.076269 0.000000 5 H 2.126778 3.054767 1.074346 1.801392 0.000000 6 C 1.389704 2.121134 2.414292 3.379303 2.709941 7 H 2.127266 3.055913 2.707793 3.759007 2.561337 8 H 2.130065 2.436310 3.379573 4.250745 3.759808 9 C 2.880267 3.576490 2.680821 3.483669 2.789560 10 H 3.580377 4.430498 3.212045 4.056804 2.945483 11 C 2.681120 3.208318 2.022590 2.460695 2.396594 12 H 3.482584 4.052510 2.458878 2.640218 2.544992 13 H 2.784329 2.935235 2.391025 2.541099 3.106858 14 C 2.675561 3.197552 3.148002 4.035471 3.458576 15 H 2.772369 2.916062 3.444756 4.157673 4.028163 16 H 3.477365 4.038941 4.038646 5.000186 4.177392 6 7 8 9 10 6 C 0.000000 7 H 1.074311 0.000000 8 H 1.076001 1.801750 0.000000 9 C 2.677027 2.776982 3.480690 0.000000 10 H 3.202686 2.925552 4.044977 1.075828 0.000000 11 C 3.149409 3.447399 4.041330 1.388762 2.121002 12 H 4.035620 4.158619 5.001495 2.128505 2.434043 13 H 3.456143 4.027176 4.176832 2.127213 3.055330 14 C 2.021117 2.395861 2.458794 1.389444 2.121361 15 H 2.391857 3.108870 2.547532 2.128776 3.057041 16 H 2.455590 2.548959 2.629832 2.130081 2.436194 11 12 13 14 15 11 C 0.000000 12 H 1.075886 0.000000 13 H 1.073972 1.801982 0.000000 14 C 2.413387 3.378232 2.709107 0.000000 15 H 2.708722 3.760211 2.562604 1.074226 0.000000 16 H 3.378872 4.250017 3.759861 1.076030 1.801812 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 -1.412966 -0.006786 -0.276593 2 1 0 -1.807609 -0.005202 -1.277500 3 6 0 -0.971698 -1.213379 0.251984 4 1 0 -1.290877 -2.131308 -0.210495 5 1 0 -0.825385 -1.291160 1.313475 6 6 0 -0.983722 1.200868 0.260620 7 1 0 -0.829227 1.270162 1.321504 8 1 0 -1.315092 2.119326 -0.191492 9 6 0 1.413687 0.009792 0.276306 10 1 0 1.813663 0.016437 1.274996 11 6 0 0.987062 -1.201634 -0.251990 12 1 0 1.315375 -2.115448 0.211351 13 1 0 0.835422 -1.281441 -1.312204 14 6 0 0.968994 1.211670 -0.260624 15 1 0 0.809108 1.281013 -1.320619 16 1 0 1.286473 2.134430 0.192766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5881318 4.0283991 2.4678480 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 231.6678698838 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\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\GuessTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997130 0.000866 0.003413 -0.075626 Ang= 8.68 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) = -231.619304660 A.U. after 13 cycles NFock= 13 Conv=0.62D-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 -0.000192834 -0.000007689 -0.000276153 2 1 0.000005286 -0.000171375 -0.000156466 3 6 0.000231706 0.000660833 0.000325650 4 1 0.000177467 -0.000143151 -0.000069242 5 1 0.000083884 -0.000515402 -0.000226049 6 6 -0.000386450 -0.000158219 0.000478524 7 1 0.000049741 -0.000196361 -0.000173386 8 1 0.000037662 -0.000067126 -0.000040043 9 6 0.000268191 -0.000169491 -0.000346251 10 1 0.000028292 0.000393872 0.000187196 11 6 -0.000093887 0.000249015 0.000134821 12 1 -0.000228332 -0.000147393 -0.000031737 13 1 -0.000171025 0.000082149 -0.000024782 14 6 0.000270978 0.000546789 0.000309375 15 1 0.000002573 -0.000132478 0.000054247 16 1 -0.000083252 -0.000223974 -0.000145704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660833 RMS 0.000241752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000596559 RMS 0.000217062 Search for a saddle point. Step number 21 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 9 10 11 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.15147 0.00389 0.01033 0.01354 0.01532 Eigenvalues --- 0.01709 0.01996 0.02336 0.02714 0.02856 Eigenvalues --- 0.03996 0.04376 0.05870 0.05897 0.07099 Eigenvalues --- 0.08317 0.09084 0.11932 0.12591 0.12974 Eigenvalues --- 0.13550 0.14282 0.15266 0.16038 0.19588 Eigenvalues --- 0.28942 0.31213 0.32021 0.34197 0.37113 Eigenvalues --- 0.37301 0.39117 0.39583 0.39951 0.40083 Eigenvalues --- 0.40404 0.40545 0.48064 0.53997 0.56195 Eigenvalues --- 0.66462 0.77021 Eigenvectors required to have negative eigenvalues: D11 R6 D33 D30 D13 1 -0.24142 0.24115 0.22981 -0.22763 0.22490 D10 D29 R3 D26 R14 1 0.21977 0.20089 0.19554 0.19017 -0.18922 RFO step: Lambda0=1.915625368D-06 Lambda=-7.20291012D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01506637 RMS(Int)= 0.00018832 Iteration 2 RMS(Cart)= 0.00027455 RMS(Int)= 0.00004631 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03315 0.00002 0.00000 -0.00018 -0.00018 2.03297 R2 2.62528 -0.00028 0.00000 -0.00009 -0.00009 2.62518 R3 2.62616 -0.00043 0.00000 -0.00154 -0.00154 2.62462 R4 2.03385 -0.00009 0.00000 -0.00102 -0.00103 2.03283 R5 2.03022 0.00005 0.00000 0.00023 0.00025 2.03047 R6 3.82214 -0.00034 0.00000 -0.00652 -0.00661 3.81553 R7 4.51838 -0.00008 0.00000 0.01202 0.01201 4.53040 R8 4.80198 0.00004 0.00000 0.03024 0.03025 4.83223 R9 4.52891 -0.00028 0.00000 -0.00664 -0.00664 4.52227 R10 4.80934 0.00000 0.00000 0.02317 0.02319 4.83253 R11 2.03015 -0.00003 0.00000 -0.00024 -0.00024 2.02992 R12 2.03335 -0.00001 0.00000 0.00008 0.00008 2.03343 R13 2.03302 -0.00001 0.00000 0.00006 0.00006 2.03308 R14 2.62438 0.00042 0.00000 0.00219 0.00219 2.62657 R15 2.62567 -0.00004 0.00000 -0.00026 -0.00026 2.62541 R16 2.03313 0.00015 0.00000 0.00068 0.00073 2.03386 R17 2.02951 0.00015 0.00000 0.00151 0.00154 2.03106 R18 2.02999 -0.00005 0.00000 0.00005 0.00005 2.03004 R19 2.03340 -0.00003 0.00000 -0.00013 -0.00013 2.03327 A1 2.06207 0.00032 0.00000 0.00173 0.00173 2.06380 A2 2.06195 0.00019 0.00000 0.00156 0.00156 2.06350 A3 2.10547 -0.00060 0.00000 -0.00479 -0.00480 2.10068 A4 2.07494 0.00009 0.00000 0.00267 0.00266 2.07760 A5 2.07381 0.00024 0.00000 0.00136 0.00135 2.07516 A6 1.78008 -0.00055 0.00000 -0.00563 -0.00561 1.77448 A7 1.58668 -0.00054 0.00000 -0.01538 -0.01529 1.57139 A8 1.98581 -0.00006 0.00000 -0.00009 -0.00009 1.98572 A9 1.75695 0.00011 0.00000 -0.00067 -0.00073 1.75622 A10 2.14287 0.00003 0.00000 0.00010 -0.00008 2.14279 A11 1.27671 -0.00003 0.00000 -0.00873 -0.00882 1.26789 A12 2.07397 0.00022 0.00000 0.00270 0.00270 2.07666 A13 2.07626 0.00004 0.00000 0.00156 0.00155 2.07782 A14 1.98685 -0.00009 0.00000 -0.00083 -0.00084 1.98601 A15 2.06318 -0.00006 0.00000 -0.00104 -0.00109 2.06210 A16 2.06278 -0.00011 0.00000 -0.00032 -0.00037 2.06241 A17 2.10508 0.00013 0.00000 -0.00378 -0.00382 2.10126 A18 1.78010 -0.00040 0.00000 -0.00488 -0.00487 1.77523 A19 1.75512 0.00010 0.00000 0.00548 0.00542 1.76054 A20 1.58722 -0.00043 0.00000 -0.01546 -0.01542 1.57180 A21 2.13563 0.00013 0.00000 0.01286 0.01274 2.14838 A22 2.07525 0.00010 0.00000 0.00206 0.00207 2.07733 A23 2.07571 0.00023 0.00000 -0.00251 -0.00253 2.07318 A24 1.98790 -0.00021 0.00000 -0.00532 -0.00535 1.98255 A25 1.28179 -0.00012 0.00000 -0.01755 -0.01762 1.26417 A26 2.07692 -0.00020 0.00000 -0.00514 -0.00516 2.07176 A27 2.07663 -0.00001 0.00000 0.00011 0.00008 2.07672 A28 1.98704 0.00004 0.00000 -0.00120 -0.00123 1.98581 D1 -0.31032 0.00018 0.00000 -0.01495 -0.01493 -0.32525 D2 -2.85871 -0.00028 0.00000 -0.02202 -0.02203 -2.88073 D3 1.60025 -0.00002 0.00000 -0.01835 -0.01841 1.58184 D4 1.17634 -0.00004 0.00000 -0.01172 -0.01167 1.16466 D5 -3.09941 0.00040 0.00000 -0.01055 -0.01053 -3.10994 D6 0.63539 -0.00005 0.00000 -0.01763 -0.01763 0.61776 D7 -1.18884 0.00021 0.00000 -0.01396 -0.01402 -1.20286 D8 -1.61276 0.00019 0.00000 -0.00733 -0.00728 -1.62003 D9 2.86862 0.00032 0.00000 0.00596 0.00597 2.87458 D10 0.31531 0.00002 0.00000 -0.00002 -0.00002 0.31529 D11 -0.62545 0.00012 0.00000 0.00160 0.00160 -0.62385 D12 3.10443 -0.00018 0.00000 -0.00438 -0.00438 3.10005 D13 -2.24498 0.00052 0.00000 0.00006 0.00015 -2.24483 D14 1.46098 0.00005 0.00000 -0.00754 -0.00745 1.45352 D15 -0.28888 -0.00002 0.00000 -0.02113 -0.02099 -0.30987 D16 0.94755 0.00022 0.00000 0.02632 0.02635 0.97390 D17 3.09144 0.00022 0.00000 0.02885 0.02885 3.12029 D18 3.09178 0.00016 0.00000 0.02693 0.02694 3.11872 D19 -1.04752 0.00016 0.00000 0.02946 0.02945 -1.01807 D20 1.60625 -0.00012 0.00000 -0.02908 -0.02914 1.57712 D21 1.18355 -0.00013 0.00000 -0.02466 -0.02461 1.15894 D22 -0.30224 -0.00002 0.00000 -0.03339 -0.03338 -0.33561 D23 -2.85913 -0.00017 0.00000 -0.02107 -0.02107 -2.88020 D24 -1.18800 0.00004 0.00000 -0.01248 -0.01255 -1.20054 D25 -1.61070 0.00003 0.00000 -0.00806 -0.00802 -1.61872 D26 -3.09649 0.00014 0.00000 -0.01679 -0.01679 -3.11327 D27 0.62980 -0.00002 0.00000 -0.00448 -0.00448 0.62533 D28 2.86661 0.00000 0.00000 0.00603 0.00604 2.87265 D29 0.30681 0.00033 0.00000 0.01796 0.01795 0.32476 D30 -0.62225 -0.00014 0.00000 -0.01070 -0.01070 -0.63294 D31 3.10113 0.00018 0.00000 0.00123 0.00122 3.10235 D32 -0.28951 0.00006 0.00000 -0.02021 -0.02032 -0.30983 D33 -2.24197 0.00036 0.00000 -0.00634 -0.00630 -2.24827 D34 1.45646 0.00013 0.00000 0.00307 0.00304 1.45950 Item Value Threshold Converged? Maximum Force 0.000597 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.050105 0.001800 NO RMS Displacement 0.015103 0.001200 NO Predicted change in Energy=-3.558515D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705561 2.343739 2.793930 2 1 0 -2.618179 2.645503 2.310798 3 6 0 -1.790359 1.479792 3.878478 4 1 0 -2.730247 1.376375 4.391412 5 1 0 -0.933631 1.361093 4.515995 6 6 0 -0.515874 2.470132 2.088466 7 1 0 0.414446 2.414162 2.622553 8 1 0 -0.484480 3.116108 1.228466 9 6 0 -0.461720 -0.201487 2.279695 10 1 0 0.445523 -0.503731 2.772682 11 6 0 -1.658193 -0.321901 2.976717 12 1 0 -1.702660 -0.978783 3.828120 13 1 0 -2.582800 -0.260272 2.432221 14 6 0 -0.362944 0.663555 1.197051 15 1 0 -1.210900 0.775539 0.547089 16 1 0 0.583923 0.766401 0.696497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075802 0.000000 3 C 1.389187 2.121742 0.000000 4 H 2.130193 2.439713 1.075726 0.000000 5 H 2.127670 3.057827 1.074477 1.800996 0.000000 6 C 1.388888 2.121291 2.410234 3.376880 2.701368 7 H 2.128088 3.057372 2.703990 3.754326 2.551743 8 H 2.130322 2.438357 3.377191 4.251397 3.753621 9 C 2.879193 3.571643 2.673590 3.477817 2.768645 10 H 3.568712 4.417837 3.186898 4.029963 2.901513 11 C 2.672320 3.189123 2.019093 2.456583 2.393081 12 H 3.479758 4.034339 2.460654 2.630590 2.557264 13 H 2.771508 2.908526 2.397382 2.557104 3.112988 14 C 2.678743 3.202286 3.145442 4.039329 3.439133 15 H 2.784284 2.930506 3.453968 4.177109 4.021439 16 H 3.482666 4.048513 4.033751 5.000819 4.152734 6 7 8 9 10 6 C 0.000000 7 H 1.074186 0.000000 8 H 1.076044 1.801187 0.000000 9 C 2.679001 2.779719 3.480235 0.000000 10 H 3.199422 2.921918 4.043853 1.075861 0.000000 11 C 3.144731 3.450696 4.031612 1.389923 2.121394 12 H 4.041025 4.177034 5.001030 2.131137 2.440146 13 H 3.441723 4.021481 4.153543 2.127369 3.057110 14 C 2.020329 2.387680 2.455764 1.389306 2.121035 15 H 2.393856 3.103930 2.543663 2.125505 3.055083 16 H 2.459641 2.540380 2.635451 2.129951 2.437814 11 12 13 14 15 11 C 0.000000 12 H 1.076271 0.000000 13 H 1.074789 1.799844 0.000000 14 C 2.411639 3.378556 2.703121 0.000000 15 H 2.703246 3.752951 2.551223 1.074253 0.000000 16 H 3.378001 4.252199 3.754322 1.075960 1.801054 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 -1.412199 0.002692 -0.279366 2 1 0 -1.799751 -0.001037 -1.282929 3 6 0 -0.979701 -1.200952 0.262875 4 1 0 -1.308736 -2.122818 -0.183315 5 1 0 -0.821367 -1.265454 1.323663 6 6 0 -0.974561 1.209249 0.251393 7 1 0 -0.820951 1.286261 1.311746 8 1 0 -1.292160 2.128468 -0.209084 9 6 0 1.412360 -0.006853 0.278782 10 1 0 1.795831 -0.013466 1.283961 11 6 0 0.969916 -1.208309 -0.262172 12 1 0 1.296321 -2.132634 0.182175 13 1 0 0.815944 -1.272251 -1.323951 14 6 0 0.982268 1.203273 -0.251113 15 1 0 0.836312 1.278866 -1.312717 16 1 0 1.310053 2.119465 0.208059 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5931518 4.0349750 2.4739555 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 231.8001853523 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\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\GuessTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000056 0.000299 0.004793 Ang= 0.55 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) = -231.619297376 A.U. after 10 cycles NFock= 10 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 0.000616590 0.000082634 -0.000190795 2 1 -0.000002035 0.000190618 0.000184410 3 6 -0.000396079 -0.000796562 0.000104457 4 1 -0.000244818 -0.000130443 0.000000347 5 1 -0.000141088 0.000192774 -0.000104594 6 6 0.000274024 0.000107203 -0.000528075 7 1 -0.000141844 0.000236783 0.000281586 8 1 -0.000038485 0.000035908 0.000070994 9 6 -0.000001422 0.000881616 0.000311187 10 1 -0.000010414 -0.000436855 -0.000169408 11 6 -0.000159900 -0.000712705 -0.000123521 12 1 0.000280663 0.000518239 0.000264087 13 1 0.000279539 0.000317857 0.000154145 14 6 -0.000362242 -0.001114490 -0.000369412 15 1 -0.000037767 0.000329253 -0.000015622 16 1 0.000085278 0.000298170 0.000130214 ------------------------------------------------------------------- Cartesian Forces: Max 0.001114490 RMS 0.000352529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000591424 RMS 0.000224773 Search for a saddle point. Step number 22 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.14672 0.00693 0.00985 0.01383 0.01570 Eigenvalues --- 0.01769 0.02125 0.02299 0.02738 0.03021 Eigenvalues --- 0.03980 0.04389 0.05835 0.06252 0.07090 Eigenvalues --- 0.08422 0.09244 0.11934 0.12690 0.12978 Eigenvalues --- 0.13554 0.14281 0.15264 0.16115 0.19824 Eigenvalues --- 0.29381 0.31144 0.31993 0.34187 0.37070 Eigenvalues --- 0.37295 0.39118 0.39586 0.39952 0.40085 Eigenvalues --- 0.40406 0.40548 0.48084 0.54150 0.56375 Eigenvalues --- 0.66371 0.77426 Eigenvectors required to have negative eigenvalues: R6 D30 D11 D33 D13 1 0.24531 -0.23375 -0.23235 0.23114 0.22537 D10 D29 R3 D26 D5 1 0.21642 0.20172 0.20046 0.19320 0.19248 RFO step: Lambda0=2.945628966D-06 Lambda=-5.27700219D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00851393 RMS(Int)= 0.00005488 Iteration 2 RMS(Cart)= 0.00008000 RMS(Int)= 0.00001335 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03297 -0.00003 0.00000 0.00008 0.00008 2.03306 R2 2.62518 0.00059 0.00000 0.00023 0.00023 2.62541 R3 2.62462 0.00020 0.00000 0.00054 0.00054 2.62516 R4 2.03283 0.00018 0.00000 0.00047 0.00047 2.03330 R5 2.03047 -0.00015 0.00000 -0.00054 -0.00053 2.02994 R6 3.81553 0.00019 0.00000 0.00253 0.00251 3.81804 R7 4.53040 -0.00005 0.00000 -0.00897 -0.00897 4.52143 R8 4.83223 -0.00017 0.00000 -0.02144 -0.02144 4.81078 R9 4.52227 0.00016 0.00000 -0.00225 -0.00224 4.52002 R10 4.83253 -0.00023 0.00000 -0.02243 -0.02243 4.81009 R11 2.02992 0.00000 0.00000 0.00006 0.00006 2.02998 R12 2.03343 -0.00004 0.00000 -0.00014 -0.00014 2.03329 R13 2.03308 0.00004 0.00000 0.00000 0.00000 2.03308 R14 2.62657 -0.00023 0.00000 -0.00116 -0.00116 2.62542 R15 2.62541 -0.00013 0.00000 -0.00018 -0.00018 2.62522 R16 2.03386 -0.00012 0.00000 -0.00049 -0.00048 2.03338 R17 2.03106 -0.00019 0.00000 -0.00097 -0.00096 2.03009 R18 2.03004 0.00007 0.00000 -0.00003 -0.00003 2.03002 R19 2.03327 0.00004 0.00000 0.00006 0.00006 2.03333 A1 2.06380 -0.00028 0.00000 -0.00096 -0.00096 2.06284 A2 2.06350 -0.00011 0.00000 -0.00062 -0.00062 2.06288 A3 2.10068 0.00048 0.00000 0.00240 0.00240 2.10307 A4 2.07760 0.00010 0.00000 -0.00040 -0.00041 2.07719 A5 2.07516 -0.00035 0.00000 -0.00016 -0.00016 2.07500 A6 1.77448 0.00040 0.00000 0.00317 0.00317 1.77765 A7 1.57139 0.00044 0.00000 0.00828 0.00831 1.57970 A8 1.98572 0.00007 0.00000 0.00072 0.00072 1.98645 A9 1.75622 -0.00015 0.00000 -0.00115 -0.00117 1.75505 A10 2.14279 0.00001 0.00000 -0.00230 -0.00235 2.14044 A11 1.26789 0.00001 0.00000 0.00703 0.00701 1.27490 A12 2.07666 -0.00043 0.00000 -0.00213 -0.00214 2.07453 A13 2.07782 0.00003 0.00000 -0.00077 -0.00077 2.07705 A14 1.98601 0.00017 0.00000 0.00056 0.00056 1.98657 A15 2.06210 0.00011 0.00000 0.00076 0.00075 2.06285 A16 2.06241 0.00019 0.00000 0.00041 0.00040 2.06281 A17 2.10126 -0.00023 0.00000 0.00180 0.00179 2.10305 A18 1.77523 0.00028 0.00000 0.00234 0.00234 1.77757 A19 1.76054 -0.00019 0.00000 -0.00507 -0.00507 1.75547 A20 1.57180 0.00036 0.00000 0.00782 0.00783 1.57963 A21 2.14838 -0.00012 0.00000 -0.00697 -0.00701 2.14137 A22 2.07733 0.00006 0.00000 -0.00009 -0.00010 2.07723 A23 2.07318 -0.00033 0.00000 0.00146 0.00144 2.07462 A24 1.98255 0.00024 0.00000 0.00365 0.00363 1.98617 A25 1.26417 0.00010 0.00000 0.01006 0.01004 1.27421 A26 2.07176 0.00034 0.00000 0.00312 0.00311 2.07487 A27 2.07672 0.00008 0.00000 0.00052 0.00051 2.07722 A28 1.98581 -0.00009 0.00000 0.00059 0.00058 1.98639 D1 -0.32525 -0.00011 0.00000 0.00991 0.00991 -0.31534 D2 -2.88073 0.00020 0.00000 0.00938 0.00938 -2.87135 D3 1.58184 0.00002 0.00000 0.01043 0.01041 1.59225 D4 1.16466 0.00002 0.00000 0.00644 0.00645 1.17111 D5 -3.10994 -0.00035 0.00000 0.00752 0.00752 -3.10242 D6 0.61776 -0.00004 0.00000 0.00699 0.00699 0.62475 D7 -1.20286 -0.00022 0.00000 0.00804 0.00802 -1.19483 D8 -1.62003 -0.00022 0.00000 0.00404 0.00406 -1.61597 D9 2.87458 -0.00039 0.00000 -0.00351 -0.00351 2.87108 D10 0.31529 -0.00001 0.00000 0.00064 0.00064 0.31593 D11 -0.62385 -0.00018 0.00000 -0.00118 -0.00118 -0.62503 D12 3.10005 0.00019 0.00000 0.00296 0.00296 3.10301 D13 -2.24483 -0.00039 0.00000 0.00052 0.00055 -2.24428 D14 1.45352 -0.00012 0.00000 0.00036 0.00039 1.45391 D15 -0.30987 -0.00005 0.00000 0.01050 0.01053 -0.29934 D16 0.97390 -0.00043 0.00000 -0.01468 -0.01467 0.95922 D17 3.12029 -0.00033 0.00000 -0.01582 -0.01582 3.10448 D18 3.11872 -0.00023 0.00000 -0.01441 -0.01441 3.10431 D19 -1.01807 -0.00013 0.00000 -0.01555 -0.01555 -1.03362 D20 1.57712 0.00012 0.00000 0.01478 0.01477 1.59188 D21 1.15894 0.00014 0.00000 0.01161 0.01163 1.17057 D22 -0.33561 0.00014 0.00000 0.01944 0.01944 -0.31618 D23 -2.88020 0.00010 0.00000 0.00922 0.00922 -2.87098 D24 -1.20054 -0.00012 0.00000 0.00564 0.00562 -1.19492 D25 -1.61872 -0.00010 0.00000 0.00246 0.00248 -1.61624 D26 -3.11327 -0.00010 0.00000 0.01029 0.01029 -3.10298 D27 0.62533 -0.00014 0.00000 0.00008 0.00008 0.62540 D28 2.87265 0.00013 0.00000 -0.00096 -0.00096 2.87169 D29 0.32476 -0.00042 0.00000 -0.00878 -0.00878 0.31598 D30 -0.63294 0.00036 0.00000 0.00826 0.00826 -0.62468 D31 3.10235 -0.00020 0.00000 0.00044 0.00044 3.10279 D32 -0.30983 -0.00014 0.00000 0.01055 0.01051 -0.29932 D33 -2.24827 -0.00026 0.00000 0.00367 0.00368 -2.24459 D34 1.45950 -0.00025 0.00000 -0.00484 -0.00485 1.45465 Item Value Threshold Converged? Maximum Force 0.000591 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.026994 0.001800 NO RMS Displacement 0.008505 0.001200 NO Predicted change in Energy=-2.502618D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.703220 2.344491 2.792053 2 1 0 -2.613032 2.651724 2.306979 3 6 0 -1.796750 1.480201 3.875767 4 1 0 -2.741587 1.375553 4.379806 5 1 0 -0.945752 1.362490 4.520627 6 6 0 -0.510947 2.468381 2.089956 7 1 0 0.416552 2.409840 2.628717 8 1 0 -0.475328 3.117641 1.232688 9 6 0 -0.460772 -0.201032 2.277810 10 1 0 0.449264 -0.507780 2.762799 11 6 0 -1.652954 -0.325214 2.980279 12 1 0 -1.688376 -0.974408 3.837663 13 1 0 -2.580698 -0.267291 2.441752 14 6 0 -0.367775 0.663183 1.194121 15 1 0 -1.219100 0.780606 0.549570 16 1 0 0.576816 0.767840 0.689584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.389309 2.121291 0.000000 4 H 2.130260 2.437570 1.075976 0.000000 5 H 2.127452 3.056499 1.074197 1.801395 0.000000 6 C 1.389174 2.121197 2.412241 3.378378 2.705589 7 H 2.127060 3.056207 2.705192 3.756315 2.555804 8 H 2.130047 2.437408 3.378347 4.251488 3.756647 9 C 2.878856 3.573694 2.676723 3.479385 2.776694 10 H 3.573444 4.423562 3.199273 4.042671 2.921291 11 C 2.676804 3.199569 2.020421 2.456909 2.391893 12 H 3.479743 4.043120 2.457296 2.631632 2.545392 13 H 2.777425 2.922304 2.392635 2.545756 3.106599 14 C 2.676490 3.199051 3.146540 4.036216 3.448004 15 H 2.776480 2.921064 3.447709 4.164449 4.022761 16 H 3.479191 4.042291 4.036463 4.999885 4.165179 6 7 8 9 10 6 C 0.000000 7 H 1.074218 0.000000 8 H 1.075972 1.801480 0.000000 9 C 2.676485 2.776595 3.479380 0.000000 10 H 3.198790 2.920883 4.042251 1.075860 0.000000 11 C 3.146590 3.447748 4.036598 1.389310 2.121309 12 H 4.036535 4.164781 5.000225 2.130320 2.437741 13 H 3.448410 4.023120 4.165595 2.127289 3.056400 14 C 2.020336 2.392497 2.457116 1.389208 2.121193 15 H 2.392249 3.106866 2.545895 2.127320 3.056430 16 H 2.456850 2.545994 2.631262 2.130203 2.437560 11 12 13 14 15 11 C 0.000000 12 H 1.076018 0.000000 13 H 1.074279 1.801339 0.000000 14 C 2.412255 3.378462 2.705438 0.000000 15 H 2.705441 3.756574 2.555854 1.074239 0.000000 16 H 3.378450 4.251697 3.756526 1.075994 1.801411 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 -1.412391 -0.001285 -0.277747 2 1 0 -1.804051 -0.001522 -1.279769 3 6 0 -0.975850 -1.207136 0.256607 4 1 0 -1.298380 -2.127030 -0.198907 5 1 0 -0.821382 -1.279138 1.317199 6 6 0 -0.978165 1.205104 0.256929 7 1 0 -0.824223 1.276665 1.317648 8 1 0 -1.302948 2.124456 -0.198071 9 6 0 1.412351 0.001539 0.277806 10 1 0 1.803659 0.002157 1.279979 11 6 0 0.978306 -1.205196 -0.256589 12 1 0 1.303050 -2.124502 0.198641 13 1 0 0.824788 -1.277314 -1.317394 14 6 0 0.975721 1.207057 -0.256963 15 1 0 0.821331 1.278538 -1.317644 16 1 0 1.298323 2.127192 0.198056 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908285 4.0341075 2.4719153 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 231.7659684547 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\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\GuessTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000057 -0.000213 -0.002296 Ang= -0.26 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) = -231.619322365 A.U. after 10 cycles NFock= 10 Conv=0.84D-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 -0.000073336 -0.000026693 0.000090449 2 1 -0.000003516 0.000002890 0.000006717 3 6 -0.000044031 -0.000056501 -0.000057581 4 1 -0.000013160 0.000024911 0.000005855 5 1 0.000031097 0.000038745 0.000014645 6 6 0.000018953 0.000048140 -0.000008858 7 1 0.000031962 -0.000018010 -0.000018312 8 1 0.000007859 -0.000001386 -0.000020854 9 6 -0.000021434 -0.000035250 0.000047245 10 1 -0.000006961 -0.000014892 -0.000010927 11 6 -0.000021509 -0.000041426 -0.000037517 12 1 0.000033482 0.000027407 0.000001955 13 1 0.000018321 0.000036457 0.000009848 14 6 0.000044376 0.000042555 -0.000039763 15 1 -0.000008693 -0.000012041 0.000007412 16 1 0.000006590 -0.000014906 0.000009686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090449 RMS 0.000031877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078336 RMS 0.000026203 Search for a saddle point. Step number 23 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.14818 0.00702 0.00987 0.01402 0.01505 Eigenvalues --- 0.01768 0.02125 0.02378 0.02764 0.02998 Eigenvalues --- 0.03942 0.04358 0.05822 0.06386 0.07102 Eigenvalues --- 0.08424 0.09529 0.11983 0.12764 0.12998 Eigenvalues --- 0.13577 0.14317 0.15262 0.16176 0.19755 Eigenvalues --- 0.29339 0.31197 0.32019 0.34235 0.37112 Eigenvalues --- 0.37329 0.39118 0.39597 0.39953 0.40094 Eigenvalues --- 0.40407 0.40548 0.48126 0.54218 0.56628 Eigenvalues --- 0.67314 0.77888 Eigenvectors required to have negative eigenvalues: D11 R6 D30 D33 D13 1 0.24018 -0.23976 0.23377 -0.22724 -0.22371 D10 D29 R3 D5 D26 1 -0.22152 -0.20315 -0.20004 -0.19129 -0.19125 RFO step: Lambda0=4.224860115D-09 Lambda=-3.37381796D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039920 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R2 2.62541 -0.00004 0.00000 -0.00014 -0.00014 2.62528 R3 2.62516 0.00008 0.00000 0.00024 0.00024 2.62540 R4 2.03330 0.00000 0.00000 0.00005 0.00005 2.03335 R5 2.02994 0.00003 0.00000 0.00011 0.00011 2.03005 R6 3.81804 0.00003 0.00000 0.00016 0.00016 3.81820 R7 4.52143 -0.00003 0.00000 -0.00097 -0.00097 4.52046 R8 4.81078 0.00000 0.00000 -0.00054 -0.00054 4.81024 R9 4.52002 0.00002 0.00000 0.00113 0.00113 4.52116 R10 4.81009 0.00000 0.00000 0.00040 0.00040 4.81050 R11 2.02998 0.00002 0.00000 0.00006 0.00006 2.03004 R12 2.03329 0.00002 0.00000 0.00006 0.00006 2.03335 R13 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R14 2.62542 0.00000 0.00000 -0.00011 -0.00011 2.62530 R15 2.62522 0.00003 0.00000 0.00014 0.00014 2.62536 R16 2.03338 -0.00002 0.00000 -0.00008 -0.00008 2.03330 R17 2.03009 0.00001 0.00000 -0.00009 -0.00009 2.03000 R18 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03001 R19 2.03333 0.00000 0.00000 -0.00002 -0.00002 2.03332 A1 2.06284 -0.00003 0.00000 -0.00001 -0.00001 2.06283 A2 2.06288 -0.00002 0.00000 -0.00010 -0.00010 2.06278 A3 2.10307 0.00005 0.00000 0.00014 0.00014 2.10322 A4 2.07719 -0.00004 0.00000 -0.00016 -0.00016 2.07704 A5 2.07500 -0.00001 0.00000 -0.00027 -0.00027 2.07473 A6 1.77765 0.00003 0.00000 -0.00001 -0.00001 1.77763 A7 1.57970 0.00001 0.00000 -0.00012 -0.00012 1.57958 A8 1.98645 0.00003 0.00000 0.00001 0.00001 1.98646 A9 1.75505 0.00001 0.00000 0.00023 0.00023 1.75528 A10 2.14044 -0.00001 0.00000 0.00068 0.00068 2.14112 A11 1.27490 0.00000 0.00000 -0.00050 -0.00050 1.27440 A12 2.07453 0.00004 0.00000 0.00044 0.00044 2.07497 A13 2.07705 0.00000 0.00000 0.00016 0.00016 2.07720 A14 1.98657 -0.00002 0.00000 -0.00009 -0.00009 1.98648 A15 2.06285 -0.00004 0.00000 -0.00003 -0.00003 2.06282 A16 2.06281 -0.00004 0.00000 0.00003 0.00003 2.06284 A17 2.10305 0.00008 0.00000 0.00010 0.00010 2.10315 A18 1.77757 0.00005 0.00000 0.00006 0.00006 1.77763 A19 1.75547 -0.00001 0.00000 -0.00044 -0.00044 1.75503 A20 1.57963 0.00002 0.00000 -0.00005 -0.00005 1.57958 A21 2.14137 -0.00002 0.00000 -0.00073 -0.00073 2.14064 A22 2.07723 -0.00006 0.00000 -0.00019 -0.00019 2.07704 A23 2.07462 0.00002 0.00000 0.00030 0.00030 2.07492 A24 1.98617 0.00003 0.00000 0.00045 0.00045 1.98663 A25 1.27421 0.00002 0.00000 0.00053 0.00053 1.27474 A26 2.07487 -0.00001 0.00000 -0.00030 -0.00030 2.07458 A27 2.07722 -0.00002 0.00000 -0.00020 -0.00020 2.07702 A28 1.98639 0.00002 0.00000 0.00020 0.00020 1.98659 D1 -0.31534 -0.00001 0.00000 -0.00020 -0.00020 -0.31554 D2 -2.87135 0.00001 0.00000 0.00055 0.00055 -2.87080 D3 1.59225 0.00001 0.00000 0.00000 0.00000 1.59226 D4 1.17111 0.00001 0.00000 -0.00008 -0.00008 1.17104 D5 -3.10242 -0.00001 0.00000 -0.00030 -0.00030 -3.10273 D6 0.62475 0.00001 0.00000 0.00045 0.00045 0.62520 D7 -1.19483 0.00001 0.00000 -0.00009 -0.00009 -1.19493 D8 -1.61597 0.00001 0.00000 -0.00017 -0.00017 -1.61615 D9 2.87108 0.00002 0.00000 0.00025 0.00025 2.87133 D10 0.31593 -0.00001 0.00000 -0.00065 -0.00065 0.31528 D11 -0.62503 0.00002 0.00000 0.00037 0.00037 -0.62466 D12 3.10301 -0.00002 0.00000 -0.00054 -0.00054 3.10247 D13 -2.24428 -0.00003 0.00000 -0.00030 -0.00030 -2.24457 D14 1.45391 0.00001 0.00000 0.00047 0.00047 1.45438 D15 -0.29934 -0.00002 0.00000 -0.00015 -0.00015 -0.29949 D16 0.95922 0.00006 0.00000 0.00028 0.00028 0.95950 D17 3.10448 0.00002 0.00000 -0.00007 -0.00007 3.10441 D18 3.10431 0.00004 0.00000 0.00019 0.00019 3.10450 D19 -1.03362 -0.00001 0.00000 -0.00015 -0.00015 -1.03378 D20 1.59188 0.00001 0.00000 0.00044 0.00044 1.59232 D21 1.17057 0.00001 0.00000 0.00063 0.00063 1.17120 D22 -0.31618 0.00001 0.00000 0.00101 0.00101 -0.31517 D23 -2.87098 0.00001 0.00000 -0.00017 -0.00017 -2.87114 D24 -1.19492 0.00000 0.00000 0.00011 0.00011 -1.19482 D25 -1.61624 0.00000 0.00000 0.00030 0.00030 -1.61594 D26 -3.10298 0.00000 0.00000 0.00068 0.00068 -3.10230 D27 0.62540 0.00000 0.00000 -0.00050 -0.00050 0.62491 D28 2.87169 -0.00001 0.00000 -0.00088 -0.00088 2.87082 D29 0.31598 0.00000 0.00000 -0.00039 -0.00039 0.31558 D30 -0.62468 0.00000 0.00000 -0.00056 -0.00056 -0.62524 D31 3.10279 0.00001 0.00000 -0.00007 -0.00007 3.10272 D32 -0.29932 -0.00002 0.00000 -0.00018 -0.00018 -0.29950 D33 -2.24459 -0.00004 0.00000 0.00023 0.00023 -2.24436 D34 1.45465 -0.00002 0.00000 -0.00068 -0.00068 1.45397 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001437 0.001800 YES RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-1.665699D-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) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0204 -DE/DX = 0.0 ! ! R7 R(3,13) 2.3926 -DE/DX = 0.0 ! ! R8 R(4,13) 2.5458 -DE/DX = 0.0 ! ! R9 R(5,11) 2.3919 -DE/DX = 0.0 ! ! R10 R(5,12) 2.5454 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R12 R(6,8) 1.076 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R16 R(11,12) 1.076 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R19 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1918 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1942 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4971 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 119.0144 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8886 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8518 -DE/DX = 0.0 ! ! A7 A(1,3,13) 90.5102 -DE/DX = 0.0 ! ! A8 A(4,3,5) 113.8152 -DE/DX = 0.0 ! ! A9 A(4,3,11) 100.5569 -DE/DX = 0.0 ! ! A10 A(5,3,13) 122.6384 -DE/DX = 0.0 ! ! A11 A(3,5,12) 73.0462 -DE/DX = 0.0 ! ! A12 A(1,6,7) 118.8617 -DE/DX = 0.0 ! ! A13 A(1,6,8) 119.006 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.822 -DE/DX = 0.0 ! ! A15 A(10,9,11) 118.1924 -DE/DX = 0.0 ! ! A16 A(10,9,14) 118.1901 -DE/DX = 0.0 ! ! A17 A(11,9,14) 120.4958 -DE/DX = 0.0001 ! ! A18 A(3,11,9) 101.8472 -DE/DX = 0.0001 ! ! A19 A(3,11,12) 100.5808 -DE/DX = 0.0 ! ! A20 A(5,11,9) 90.506 -DE/DX = 0.0 ! ! A21 A(5,11,13) 122.6917 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0166 -DE/DX = -0.0001 ! ! A23 A(9,11,13) 118.867 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.7994 -DE/DX = 0.0 ! ! A25 A(4,13,11) 73.007 -DE/DX = 0.0 ! ! A26 A(9,14,15) 118.8815 -DE/DX = 0.0 ! ! A27 A(9,14,16) 119.0161 -DE/DX = 0.0 ! ! A28 A(15,14,16) 113.8118 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0674 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5163 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 91.2294 -DE/DX = 0.0 ! ! D4 D(2,1,3,13) 67.0999 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) -177.7558 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) 35.7953 -DE/DX = 0.0 ! ! D7 D(6,1,3,11) -68.459 -DE/DX = 0.0 ! ! D8 D(6,1,3,13) -92.5885 -DE/DX = 0.0 ! ! D9 D(2,1,6,7) 164.5005 -DE/DX = 0.0 ! ! D10 D(2,1,6,8) 18.1015 -DE/DX = 0.0 ! ! D11 D(3,1,6,7) -35.8116 -DE/DX = 0.0 ! ! D12 D(3,1,6,8) 177.7894 -DE/DX = 0.0 ! ! D13 D(1,3,5,12) -128.5877 -DE/DX = 0.0 ! ! D14 D(4,3,5,12) 83.3031 -DE/DX = 0.0 ! ! D15 D(13,3,5,12) -17.1512 -DE/DX = 0.0 ! ! D16 D(1,3,11,9) 54.9595 -DE/DX = 0.0001 ! ! D17 D(1,3,11,12) 177.8734 -DE/DX = 0.0 ! ! D18 D(4,3,11,9) 177.8638 -DE/DX = 0.0 ! ! D19 D(4,3,11,12) -59.2223 -DE/DX = 0.0 ! ! D20 D(10,9,11,3) 91.2082 -DE/DX = 0.0 ! ! D21 D(10,9,11,5) 67.0686 -DE/DX = 0.0 ! ! D22 D(10,9,11,12) -18.1155 -DE/DX = 0.0 ! ! D23 D(10,9,11,13) -164.4949 -DE/DX = 0.0 ! ! D24 D(14,9,11,3) -68.464 -DE/DX = 0.0 ! ! D25 D(14,9,11,5) -92.6037 -DE/DX = 0.0 ! ! D26 D(14,9,11,12) -177.7877 -DE/DX = 0.0 ! ! D27 D(14,9,11,13) 35.8329 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 164.5359 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 18.1041 -DE/DX = 0.0 ! ! D30 D(11,9,14,15) -35.7914 -DE/DX = 0.0 ! ! D31 D(11,9,14,16) 177.7768 -DE/DX = 0.0 ! ! D32 D(5,11,13,4) -17.1498 -DE/DX = 0.0 ! ! D33 D(9,11,13,4) -128.6057 -DE/DX = 0.0 ! ! D34 D(12,11,13,4) 83.3452 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.703220 2.344491 2.792053 2 1 0 -2.613032 2.651724 2.306979 3 6 0 -1.796750 1.480201 3.875767 4 1 0 -2.741587 1.375553 4.379806 5 1 0 -0.945752 1.362490 4.520627 6 6 0 -0.510947 2.468381 2.089956 7 1 0 0.416552 2.409840 2.628717 8 1 0 -0.475328 3.117641 1.232688 9 6 0 -0.460772 -0.201032 2.277810 10 1 0 0.449264 -0.507780 2.762799 11 6 0 -1.652954 -0.325214 2.980279 12 1 0 -1.688376 -0.974408 3.837663 13 1 0 -2.580698 -0.267291 2.441752 14 6 0 -0.367775 0.663183 1.194121 15 1 0 -1.219100 0.780606 0.549570 16 1 0 0.576816 0.767840 0.689584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.389309 2.121291 0.000000 4 H 2.130260 2.437570 1.075976 0.000000 5 H 2.127452 3.056499 1.074197 1.801395 0.000000 6 C 1.389174 2.121197 2.412241 3.378378 2.705589 7 H 2.127060 3.056207 2.705192 3.756315 2.555804 8 H 2.130047 2.437408 3.378347 4.251488 3.756647 9 C 2.878856 3.573694 2.676723 3.479385 2.776694 10 H 3.573444 4.423562 3.199273 4.042671 2.921291 11 C 2.676804 3.199569 2.020421 2.456909 2.391893 12 H 3.479743 4.043120 2.457296 2.631632 2.545392 13 H 2.777425 2.922304 2.392635 2.545756 3.106599 14 C 2.676490 3.199051 3.146540 4.036216 3.448004 15 H 2.776480 2.921064 3.447709 4.164449 4.022761 16 H 3.479191 4.042291 4.036463 4.999885 4.165179 6 7 8 9 10 6 C 0.000000 7 H 1.074218 0.000000 8 H 1.075972 1.801480 0.000000 9 C 2.676485 2.776595 3.479380 0.000000 10 H 3.198790 2.920883 4.042251 1.075860 0.000000 11 C 3.146590 3.447748 4.036598 1.389310 2.121309 12 H 4.036535 4.164781 5.000225 2.130320 2.437741 13 H 3.448410 4.023120 4.165595 2.127289 3.056400 14 C 2.020336 2.392497 2.457116 1.389208 2.121193 15 H 2.392249 3.106866 2.545895 2.127320 3.056430 16 H 2.456850 2.545994 2.631262 2.130203 2.437560 11 12 13 14 15 11 C 0.000000 12 H 1.076018 0.000000 13 H 1.074279 1.801339 0.000000 14 C 2.412255 3.378462 2.705438 0.000000 15 H 2.705441 3.756574 2.555854 1.074239 0.000000 16 H 3.378450 4.251697 3.756526 1.075994 1.801411 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 -1.412391 -0.001285 -0.277747 2 1 0 -1.804051 -0.001522 -1.279769 3 6 0 -0.975850 -1.207136 0.256607 4 1 0 -1.298380 -2.127030 -0.198907 5 1 0 -0.821382 -1.279138 1.317199 6 6 0 -0.978165 1.205104 0.256929 7 1 0 -0.824223 1.276665 1.317648 8 1 0 -1.302948 2.124456 -0.198071 9 6 0 1.412351 0.001539 0.277806 10 1 0 1.803659 0.002157 1.279979 11 6 0 0.978306 -1.205196 -0.256589 12 1 0 1.303050 -2.124502 0.198641 13 1 0 0.824788 -1.277314 -1.317394 14 6 0 0.975721 1.207057 -0.256963 15 1 0 0.821331 1.278538 -1.317644 16 1 0 1.298323 2.127192 0.198056 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908285 4.0341075 2.4719153 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03225 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74767 -0.65471 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50791 -0.50755 -0.50298 Alpha occ. eigenvalues -- -0.47903 -0.33713 -0.28105 Alpha virt. eigenvalues -- 0.14415 0.20680 0.28003 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32782 0.33096 0.34107 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38824 0.41868 0.53030 0.53981 Alpha virt. eigenvalues -- 0.57314 0.57355 0.88000 0.88845 0.89365 Alpha virt. eigenvalues -- 0.93601 0.97943 0.98263 1.06961 1.07134 Alpha virt. eigenvalues -- 1.07493 1.09166 1.12125 1.14699 1.20027 Alpha virt. eigenvalues -- 1.26124 1.28951 1.29572 1.31547 1.33178 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40632 1.41958 1.43381 Alpha virt. eigenvalues -- 1.45980 1.48859 1.61257 1.62748 1.67678 Alpha virt. eigenvalues -- 1.77709 1.95844 2.00074 2.28234 2.30819 Alpha virt. eigenvalues -- 2.75428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303780 0.407693 0.438505 -0.044468 -0.049704 0.438418 2 H 0.407693 0.468715 -0.042365 -0.002376 0.002273 -0.042380 3 C 0.438505 -0.042365 5.373072 0.387639 0.397084 -0.112885 4 H -0.044468 -0.002376 0.387639 0.471743 -0.024081 0.003386 5 H -0.049704 0.002273 0.397084 -0.024081 0.474375 0.000558 6 C 0.438418 -0.042380 -0.112885 0.003386 0.000558 5.373302 7 H -0.049762 0.002276 0.000552 -0.000042 0.001856 0.397100 8 H -0.044487 -0.002379 0.003387 -0.000062 -0.000042 0.387655 9 C -0.052693 0.000010 -0.055825 0.001084 -0.006390 -0.055856 10 H 0.000011 0.000004 0.000218 -0.000016 0.000398 0.000215 11 C -0.055803 0.000217 0.093341 -0.010553 -0.021023 -0.018451 12 H 0.001083 -0.000016 -0.010549 -0.000292 -0.000564 0.000187 13 H -0.006377 0.000397 -0.020981 -0.000563 0.000959 0.000460 14 C -0.055852 0.000216 -0.018453 0.000187 0.000461 0.093282 15 H -0.006390 0.000399 0.000461 -0.000011 -0.000005 -0.021004 16 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010558 7 8 9 10 11 12 1 C -0.049762 -0.044487 -0.052693 0.000011 -0.055803 0.001083 2 H 0.002276 -0.002379 0.000010 0.000004 0.000217 -0.000016 3 C 0.000552 0.003387 -0.055825 0.000218 0.093341 -0.010549 4 H -0.000042 -0.000062 0.001084 -0.000016 -0.010553 -0.000292 5 H 0.001856 -0.000042 -0.006390 0.000398 -0.021023 -0.000564 6 C 0.397100 0.387655 -0.055856 0.000215 -0.018451 0.000187 7 H 0.474404 -0.024070 -0.006391 0.000399 0.000460 -0.000011 8 H -0.024070 0.471730 0.001083 -0.000016 0.000187 0.000000 9 C -0.006391 0.001083 5.303764 0.407685 0.438461 -0.044459 10 H 0.000399 -0.000016 0.407685 0.468747 -0.042371 -0.002378 11 C 0.000460 0.000187 0.438461 -0.042371 5.373166 0.387636 12 H -0.000011 0.000000 -0.044459 -0.002378 0.387636 0.471790 13 H -0.000005 -0.000011 -0.049738 0.002275 0.397068 -0.024101 14 C -0.020994 -0.010551 0.438494 -0.042388 -0.112889 0.003386 15 H 0.000959 -0.000562 -0.049719 0.002274 0.000553 -0.000042 16 H -0.000563 -0.000293 -0.044469 -0.002377 0.003386 -0.000062 13 14 15 16 1 C -0.006377 -0.055852 -0.006390 0.001084 2 H 0.000397 0.000216 0.000399 -0.000016 3 C -0.020981 -0.018453 0.000461 0.000187 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000959 0.000461 -0.000005 -0.000011 6 C 0.000460 0.093282 -0.021004 -0.010558 7 H -0.000005 -0.020994 0.000959 -0.000563 8 H -0.000011 -0.010551 -0.000562 -0.000293 9 C -0.049738 0.438494 -0.049719 -0.044469 10 H 0.002275 -0.042388 0.002274 -0.002377 11 C 0.397068 -0.112889 0.000553 0.003386 12 H -0.024101 0.003386 -0.000042 -0.000062 13 H 0.474456 0.000549 0.001856 -0.000042 14 C 0.000549 5.373217 0.397083 0.387643 15 H 0.001856 0.397083 0.474392 -0.024080 16 H -0.000042 0.387643 -0.024080 0.471729 Mulliken charges: 1 1 C -0.225037 2 H 0.207335 3 C -0.433388 4 H 0.218426 5 H 0.223856 6 C -0.433427 7 H 0.223832 8 H 0.218431 9 C -0.225041 10 H 0.207320 11 C -0.433385 12 H 0.218392 13 H 0.223797 14 C -0.433390 15 H 0.223835 16 H 0.218444 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017702 3 C 0.008894 6 C 0.008836 9 C -0.017721 11 C 0.008804 14 C 0.008889 Electronic spatial extent (au): = 569.8487 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0003 Z= -0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3772 YY= -35.6410 ZZ= -36.8758 XY= -0.0104 XZ= 2.0235 YZ= 0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4125 YY= 3.3237 ZZ= 2.0889 XY= -0.0104 XZ= 2.0235 YZ= 0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0038 YYY= 0.0010 ZZZ= 0.0005 XYY= 0.0011 XXY= 0.0018 XXZ= -0.0030 XZZ= 0.0005 YZZ= -0.0007 YYZ= -0.0014 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6119 YYYY= -308.1896 ZZZZ= -86.5040 XXXY= -0.0711 XXXZ= 13.2229 YYYX= -0.0241 YYYZ= 0.0122 ZZZX= 2.6533 ZZZY= 0.0020 XXYY= -111.4707 XXZZ= -73.4572 YYZZ= -68.8254 XXYZ= 0.0081 YYXZ= 4.0214 ZZXY= -0.0041 N-N= 2.317659684547D+02 E-N=-1.001872986775D+03 KE= 2.312271136418D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RHF|3-21G|C6H10|AL1913|13-Oct-2015| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,-1.7032199944,2.3444913139, 2.7920532687|H,-2.6130318842,2.651724144,2.3069794947|C,-1.7967499946, 1.4802011938,3.8757665413|H,-2.7415867562,1.3755525198,4.3798058426|H, -0.9457515863,1.3624896002,4.5206268363|C,-0.5109468548,2.4683810248,2 .0899562125|H,0.4165520369,2.4098395803,2.6287171037|H,-0.4753284111,3 .1176413664,1.2326881728|C,-0.4607716868,-0.2010318345,2.277810444|H,0 .44926447,-0.5077804878,2.7627986413|C,-1.6529542609,-0.3252138167,2.9 802786579|H,-1.6883758157,-0.9744082504,3.8376627465|H,-2.5806984762,- 0.2672911453,2.441751665|C,-0.367774828,0.6631833276,1.1941208495|H,-1 .2191002809,0.7806061185,0.5495696128|H,0.5768161831,0.7678398955,0.68 95836502||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=8.43 2e-009|RMSF=3.188e-005|Dipole=0.0000304,0.0000932,-0.0001027|Quadrupol e=2.0456123,-3.0549841,1.0093718,0.5668437,0.0080502,-2.6513223|PG=C01 [X(C6H10)]||@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 2 minutes 4.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 13:54:32 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-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\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\GuessTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.7032199944,2.3444913139,2.7920532687 H,0,-2.6130318842,2.651724144,2.3069794947 C,0,-1.7967499946,1.4802011938,3.8757665413 H,0,-2.7415867562,1.3755525198,4.3798058426 H,0,-0.9457515863,1.3624896002,4.5206268363 C,0,-0.5109468548,2.4683810248,2.0899562125 H,0,0.4165520369,2.4098395803,2.6287171037 H,0,-0.4753284111,3.1176413664,1.2326881728 C,0,-0.4607716868,-0.2010318345,2.277810444 H,0,0.44926447,-0.5077804878,2.7627986413 C,0,-1.6529542609,-0.3252138167,2.9802786579 H,0,-1.6883758157,-0.9744082504,3.8376627465 H,0,-2.5806984762,-0.2672911453,2.441751665 C,0,-0.367774828,0.6631833276,1.1941208495 H,0,-1.2191002809,0.7806061185,0.5495696128 H,0,0.5768161831,0.7678398955,0.6895836502 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) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0204 calculate D2E/DX2 analytically ! ! R7 R(3,13) 2.3926 calculate D2E/DX2 analytically ! ! R8 R(4,13) 2.5458 calculate D2E/DX2 analytically ! ! R9 R(5,11) 2.3919 calculate D2E/DX2 analytically ! ! R10 R(5,12) 2.5454 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1918 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1942 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4971 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0144 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8886 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8518 calculate D2E/DX2 analytically ! ! A7 A(1,3,13) 90.5102 calculate D2E/DX2 analytically ! ! A8 A(4,3,5) 113.8152 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 100.5569 calculate D2E/DX2 analytically ! ! A10 A(5,3,13) 122.6384 calculate D2E/DX2 analytically ! ! A11 A(3,5,12) 73.0462 calculate D2E/DX2 analytically ! ! A12 A(1,6,7) 118.8617 calculate D2E/DX2 analytically ! ! A13 A(1,6,8) 119.006 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 113.822 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 118.1924 calculate D2E/DX2 analytically ! ! A16 A(10,9,14) 118.1901 calculate D2E/DX2 analytically ! ! A17 A(11,9,14) 120.4958 calculate D2E/DX2 analytically ! ! A18 A(3,11,9) 101.8472 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 100.5808 calculate D2E/DX2 analytically ! ! A20 A(5,11,9) 90.506 calculate D2E/DX2 analytically ! ! A21 A(5,11,13) 122.6917 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0166 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.867 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.7994 calculate D2E/DX2 analytically ! ! A25 A(4,13,11) 73.007 calculate D2E/DX2 analytically ! ! A26 A(9,14,15) 118.8815 calculate D2E/DX2 analytically ! ! A27 A(9,14,16) 119.0161 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 113.8118 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0674 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.5163 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 91.2294 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,13) 67.0999 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) -177.7558 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 35.7953 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,11) -68.459 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,13) -92.5885 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,7) 164.5005 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,8) 18.1015 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) -35.8116 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,8) 177.7894 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,12) -128.5877 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,12) 83.3031 calculate D2E/DX2 analytically ! ! D15 D(13,3,5,12) -17.1512 calculate D2E/DX2 analytically ! ! D16 D(1,3,11,9) 54.9595 calculate D2E/DX2 analytically ! ! D17 D(1,3,11,12) 177.8734 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,9) 177.8638 calculate D2E/DX2 analytically ! ! D19 D(4,3,11,12) -59.2223 calculate D2E/DX2 analytically ! ! D20 D(10,9,11,3) 91.2082 calculate D2E/DX2 analytically ! ! D21 D(10,9,11,5) 67.0686 calculate D2E/DX2 analytically ! ! D22 D(10,9,11,12) -18.1155 calculate D2E/DX2 analytically ! ! D23 D(10,9,11,13) -164.4949 calculate D2E/DX2 analytically ! ! D24 D(14,9,11,3) -68.464 calculate D2E/DX2 analytically ! ! D25 D(14,9,11,5) -92.6037 calculate D2E/DX2 analytically ! ! D26 D(14,9,11,12) -177.7877 calculate D2E/DX2 analytically ! ! D27 D(14,9,11,13) 35.8329 calculate D2E/DX2 analytically ! ! D28 D(10,9,14,15) 164.5359 calculate D2E/DX2 analytically ! ! D29 D(10,9,14,16) 18.1041 calculate D2E/DX2 analytically ! ! D30 D(11,9,14,15) -35.7914 calculate D2E/DX2 analytically ! ! D31 D(11,9,14,16) 177.7768 calculate D2E/DX2 analytically ! ! D32 D(5,11,13,4) -17.1498 calculate D2E/DX2 analytically ! ! D33 D(9,11,13,4) -128.6057 calculate D2E/DX2 analytically ! ! D34 D(12,11,13,4) 83.3452 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 -1.703220 2.344491 2.792053 2 1 0 -2.613032 2.651724 2.306979 3 6 0 -1.796750 1.480201 3.875767 4 1 0 -2.741587 1.375553 4.379806 5 1 0 -0.945752 1.362490 4.520627 6 6 0 -0.510947 2.468381 2.089956 7 1 0 0.416552 2.409840 2.628717 8 1 0 -0.475328 3.117641 1.232688 9 6 0 -0.460772 -0.201032 2.277810 10 1 0 0.449264 -0.507780 2.762799 11 6 0 -1.652954 -0.325214 2.980279 12 1 0 -1.688376 -0.974408 3.837663 13 1 0 -2.580698 -0.267291 2.441752 14 6 0 -0.367775 0.663183 1.194121 15 1 0 -1.219100 0.780606 0.549570 16 1 0 0.576816 0.767840 0.689584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.389309 2.121291 0.000000 4 H 2.130260 2.437570 1.075976 0.000000 5 H 2.127452 3.056499 1.074197 1.801395 0.000000 6 C 1.389174 2.121197 2.412241 3.378378 2.705589 7 H 2.127060 3.056207 2.705192 3.756315 2.555804 8 H 2.130047 2.437408 3.378347 4.251488 3.756647 9 C 2.878856 3.573694 2.676723 3.479385 2.776694 10 H 3.573444 4.423562 3.199273 4.042671 2.921291 11 C 2.676804 3.199569 2.020421 2.456909 2.391893 12 H 3.479743 4.043120 2.457296 2.631632 2.545392 13 H 2.777425 2.922304 2.392635 2.545756 3.106599 14 C 2.676490 3.199051 3.146540 4.036216 3.448004 15 H 2.776480 2.921064 3.447709 4.164449 4.022761 16 H 3.479191 4.042291 4.036463 4.999885 4.165179 6 7 8 9 10 6 C 0.000000 7 H 1.074218 0.000000 8 H 1.075972 1.801480 0.000000 9 C 2.676485 2.776595 3.479380 0.000000 10 H 3.198790 2.920883 4.042251 1.075860 0.000000 11 C 3.146590 3.447748 4.036598 1.389310 2.121309 12 H 4.036535 4.164781 5.000225 2.130320 2.437741 13 H 3.448410 4.023120 4.165595 2.127289 3.056400 14 C 2.020336 2.392497 2.457116 1.389208 2.121193 15 H 2.392249 3.106866 2.545895 2.127320 3.056430 16 H 2.456850 2.545994 2.631262 2.130203 2.437560 11 12 13 14 15 11 C 0.000000 12 H 1.076018 0.000000 13 H 1.074279 1.801339 0.000000 14 C 2.412255 3.378462 2.705438 0.000000 15 H 2.705441 3.756574 2.555854 1.074239 0.000000 16 H 3.378450 4.251697 3.756526 1.075994 1.801411 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 -1.412391 -0.001285 -0.277747 2 1 0 -1.804051 -0.001522 -1.279769 3 6 0 -0.975850 -1.207136 0.256607 4 1 0 -1.298380 -2.127030 -0.198907 5 1 0 -0.821382 -1.279138 1.317199 6 6 0 -0.978165 1.205104 0.256929 7 1 0 -0.824223 1.276665 1.317648 8 1 0 -1.302948 2.124456 -0.198071 9 6 0 1.412351 0.001539 0.277806 10 1 0 1.803659 0.002157 1.279979 11 6 0 0.978306 -1.205196 -0.256589 12 1 0 1.303050 -2.124502 0.198641 13 1 0 0.824788 -1.277314 -1.317394 14 6 0 0.975721 1.207057 -0.256963 15 1 0 0.821331 1.278538 -1.317644 16 1 0 1.298323 2.127192 0.198056 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908285 4.0341075 2.4719153 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 231.7659684547 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\al1913\Year 3\Computational Lab Transition Structures\Week 1 The Cope Rearrangement Tutorial\Optimizing the Chair and Boat Transition Structures\Second Attempt\GuessTS.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) = -231.619322365 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.73D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.26D-10 5.51D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.20D-11 8.03D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.24D-13 2.24D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.05D-14 4.50D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 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= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.87D-07. 32 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 302 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03225 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74767 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50791 -0.50755 -0.50298 Alpha occ. eigenvalues -- -0.47903 -0.33713 -0.28105 Alpha virt. eigenvalues -- 0.14415 0.20680 0.28003 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32782 0.33096 0.34107 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38824 0.41868 0.53030 0.53981 Alpha virt. eigenvalues -- 0.57314 0.57355 0.88000 0.88845 0.89365 Alpha virt. eigenvalues -- 0.93601 0.97943 0.98263 1.06961 1.07134 Alpha virt. eigenvalues -- 1.07493 1.09166 1.12125 1.14699 1.20027 Alpha virt. eigenvalues -- 1.26124 1.28951 1.29572 1.31547 1.33178 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40632 1.41958 1.43381 Alpha virt. eigenvalues -- 1.45980 1.48859 1.61257 1.62748 1.67678 Alpha virt. eigenvalues -- 1.77709 1.95844 2.00074 2.28234 2.30819 Alpha virt. eigenvalues -- 2.75428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303781 0.407693 0.438505 -0.044468 -0.049704 0.438418 2 H 0.407693 0.468715 -0.042365 -0.002376 0.002273 -0.042380 3 C 0.438505 -0.042365 5.373072 0.387639 0.397084 -0.112885 4 H -0.044468 -0.002376 0.387639 0.471743 -0.024081 0.003386 5 H -0.049704 0.002273 0.397084 -0.024081 0.474375 0.000558 6 C 0.438418 -0.042380 -0.112885 0.003386 0.000558 5.373302 7 H -0.049762 0.002276 0.000552 -0.000042 0.001856 0.397100 8 H -0.044487 -0.002379 0.003387 -0.000062 -0.000042 0.387655 9 C -0.052693 0.000010 -0.055825 0.001084 -0.006390 -0.055856 10 H 0.000011 0.000004 0.000218 -0.000016 0.000398 0.000215 11 C -0.055803 0.000217 0.093341 -0.010553 -0.021023 -0.018451 12 H 0.001083 -0.000016 -0.010549 -0.000292 -0.000564 0.000187 13 H -0.006377 0.000397 -0.020981 -0.000563 0.000959 0.000460 14 C -0.055852 0.000216 -0.018453 0.000187 0.000461 0.093282 15 H -0.006390 0.000399 0.000461 -0.000011 -0.000005 -0.021004 16 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010558 7 8 9 10 11 12 1 C -0.049762 -0.044487 -0.052693 0.000011 -0.055803 0.001083 2 H 0.002276 -0.002379 0.000010 0.000004 0.000217 -0.000016 3 C 0.000552 0.003387 -0.055825 0.000218 0.093341 -0.010549 4 H -0.000042 -0.000062 0.001084 -0.000016 -0.010553 -0.000292 5 H 0.001856 -0.000042 -0.006390 0.000398 -0.021023 -0.000564 6 C 0.397100 0.387655 -0.055856 0.000215 -0.018451 0.000187 7 H 0.474404 -0.024070 -0.006391 0.000399 0.000460 -0.000011 8 H -0.024070 0.471730 0.001083 -0.000016 0.000187 0.000000 9 C -0.006391 0.001083 5.303764 0.407685 0.438461 -0.044459 10 H 0.000399 -0.000016 0.407685 0.468747 -0.042371 -0.002378 11 C 0.000460 0.000187 0.438461 -0.042371 5.373166 0.387636 12 H -0.000011 0.000000 -0.044459 -0.002378 0.387636 0.471790 13 H -0.000005 -0.000011 -0.049738 0.002275 0.397068 -0.024101 14 C -0.020994 -0.010551 0.438494 -0.042388 -0.112889 0.003386 15 H 0.000959 -0.000562 -0.049719 0.002274 0.000553 -0.000042 16 H -0.000563 -0.000293 -0.044469 -0.002377 0.003386 -0.000062 13 14 15 16 1 C -0.006377 -0.055852 -0.006390 0.001084 2 H 0.000397 0.000216 0.000399 -0.000016 3 C -0.020981 -0.018453 0.000461 0.000187 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000959 0.000461 -0.000005 -0.000011 6 C 0.000460 0.093282 -0.021004 -0.010558 7 H -0.000005 -0.020994 0.000959 -0.000563 8 H -0.000011 -0.010551 -0.000562 -0.000293 9 C -0.049738 0.438494 -0.049719 -0.044469 10 H 0.002275 -0.042388 0.002274 -0.002377 11 C 0.397068 -0.112889 0.000553 0.003386 12 H -0.024101 0.003386 -0.000042 -0.000062 13 H 0.474456 0.000549 0.001856 -0.000042 14 C 0.000549 5.373217 0.397083 0.387643 15 H 0.001856 0.397083 0.474392 -0.024080 16 H -0.000042 0.387643 -0.024080 0.471729 Mulliken charges: 1 1 C -0.225037 2 H 0.207335 3 C -0.433388 4 H 0.218426 5 H 0.223856 6 C -0.433427 7 H 0.223832 8 H 0.218431 9 C -0.225041 10 H 0.207320 11 C -0.433385 12 H 0.218392 13 H 0.223797 14 C -0.433390 15 H 0.223835 16 H 0.218444 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017702 3 C 0.008894 6 C 0.008836 9 C -0.017721 11 C 0.008803 14 C 0.008889 APT charges: 1 1 C -0.212505 2 H 0.027465 3 C 0.084114 4 H 0.018054 5 H -0.009688 6 C 0.084278 7 H -0.009742 8 H 0.018046 9 C -0.212544 10 H 0.027461 11 C 0.084332 12 H 0.017986 13 H -0.009780 14 C 0.084158 15 H -0.009708 16 H 0.018074 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185040 3 C 0.092480 6 C 0.092582 9 C -0.185083 11 C 0.092537 14 C 0.092524 Electronic spatial extent (au): = 569.8487 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0003 Z= -0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3772 YY= -35.6410 ZZ= -36.8758 XY= -0.0104 XZ= 2.0235 YZ= 0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4125 YY= 3.3237 ZZ= 2.0889 XY= -0.0104 XZ= 2.0235 YZ= 0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0038 YYY= 0.0010 ZZZ= 0.0005 XYY= 0.0011 XXY= 0.0018 XXZ= -0.0030 XZZ= 0.0005 YZZ= -0.0007 YYZ= -0.0014 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6119 YYYY= -308.1896 ZZZZ= -86.5040 XXXY= -0.0711 XXXZ= 13.2229 YYYX= -0.0241 YYYZ= 0.0122 ZZZX= 2.6533 ZZZY= 0.0020 XXYY= -111.4707 XXZZ= -73.4572 YYZZ= -68.8254 XXYZ= 0.0081 YYXZ= 4.0214 ZZXY= -0.0041 N-N= 2.317659684547D+02 E-N=-1.001872986539D+03 KE= 2.312271135677D+02 Exact polarizability: 64.154 -0.010 70.937 5.801 0.006 49.768 Approx polarizability: 63.862 -0.008 69.187 7.397 0.006 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 --- -817.8726 -4.7749 -3.9907 -0.0003 0.0005 0.0007 Low frequencies --- 1.9215 209.5362 396.0815 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0504655 2.5587018 0.4530292 Diagonal vibrational hyperpolarizability: -0.0245931 -0.0175374 -0.0007296 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 -- -817.8726 209.5362 396.0815 Red. masses -- 9.8894 2.2189 6.7657 Frc consts -- 3.8975 0.0574 0.6254 IR Inten -- 5.8613 1.5774 0.0000 Raman Activ -- 0.0000 0.0000 16.9228 Depolar (P) -- 0.5554 0.4070 0.3844 Depolar (U) -- 0.7141 0.5785 0.5553 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 -0.04 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 0.24 0.01 -0.02 5 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.15 -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 0.20 -0.04 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 8 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 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 0.03 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 -0.04 -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 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 16 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.24 -0.01 0.02 4 5 6 A A A Frequencies -- 419.2156 422.0287 497.1031 Red. masses -- 4.3761 1.9979 1.8037 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0001 6.3586 0.0000 Raman Activ -- 17.2147 0.0002 3.8768 Depolar (P) -- 0.7500 0.7418 0.5423 Depolar (U) -- 0.8571 0.8518 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 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 5 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.03 -0.36 0.08 8 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 13 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 16 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.03 -0.28 7 8 9 A A A Frequencies -- 528.0661 574.8203 876.1836 Red. masses -- 1.5774 2.6369 1.6016 Frc consts -- 0.2592 0.5133 0.7244 IR Inten -- 1.2930 0.0000 170.8880 Raman Activ -- 0.0000 36.2180 0.0580 Depolar (P) -- 0.7121 0.7495 0.7237 Depolar (U) -- 0.8319 0.8568 0.8397 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 0.16 0.00 -0.02 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.36 0.00 0.19 3 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.03 -0.01 4 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.39 0.03 0.13 5 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.15 0.04 -0.03 6 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.03 -0.01 7 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.15 -0.04 -0.03 8 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.39 -0.03 0.13 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 -0.29 0.00 0.16 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 -0.34 -0.03 0.10 13 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.13 -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 0.19 0.27 -0.01 0.11 0.11 -0.09 0.13 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.33 0.03 0.10 10 11 12 A A A Frequencies -- 876.6918 905.2722 909.6073 Red. masses -- 1.3924 1.1814 1.1447 Frc consts -- 0.6305 0.5705 0.5580 IR Inten -- 1.0221 30.2232 0.0002 Raman Activ -- 9.6878 0.0000 0.7412 Depolar (P) -- 0.7221 0.7358 0.7500 Depolar (U) -- 0.8386 0.8478 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 0.39 0.00 -0.15 0.00 0.11 0.00 0.00 -0.06 0.00 3 6 0.00 0.03 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 4 1 0.28 0.02 -0.15 -0.42 0.02 0.17 0.21 0.11 -0.25 5 1 -0.13 -0.05 0.03 -0.18 0.03 0.05 -0.29 -0.20 0.07 6 6 0.00 -0.03 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 7 1 -0.13 0.05 0.03 0.18 0.03 -0.05 0.29 -0.20 -0.07 8 1 0.28 -0.02 -0.15 0.42 0.02 -0.17 -0.21 0.11 0.26 9 6 0.12 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 10 1 -0.44 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 -0.33 0.02 0.16 0.42 0.02 -0.17 0.21 -0.11 -0.26 13 1 0.15 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.19 0.07 14 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 15 1 0.15 0.06 -0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 16 1 -0.33 -0.02 0.16 -0.42 0.02 0.17 -0.21 -0.11 0.26 13 14 15 A A A Frequencies -- 1019.1417 1087.1674 1097.1058 Red. masses -- 1.2973 1.9465 1.2731 Frc consts -- 0.7939 1.3555 0.9029 IR Inten -- 3.4704 0.0000 38.4044 Raman Activ -- 0.0000 36.4284 0.0000 Depolar (P) -- 0.1836 0.1282 0.3479 Depolar (U) -- 0.3102 0.2273 0.5162 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 -0.01 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 5 1 0.24 0.29 -0.10 0.03 -0.09 -0.01 0.25 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 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 8 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 -0.12 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 0.24 0.29 -0.10 -0.02 0.09 0.01 0.24 0.08 -0.05 16 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 -0.11 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.3738 1135.3683 1137.3000 Red. masses -- 1.0524 1.7026 1.0261 Frc consts -- 0.7604 1.2931 0.7820 IR Inten -- 0.0000 4.2938 2.7762 Raman Activ -- 3.5592 0.0000 0.0000 Depolar (P) -- 0.7500 0.2186 0.7481 Depolar (U) -- 0.8571 0.3588 0.8559 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 -0.23 -0.25 0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 8 1 0.26 0.16 0.10 0.31 0.27 0.10 0.23 0.12 0.06 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 0.27 0.10 0.24 0.12 0.06 13 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 15 1 -0.23 0.25 0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 16 1 0.26 -0.16 0.10 0.31 -0.26 0.09 -0.24 0.12 -0.06 19 20 21 A A A Frequencies -- 1164.9527 1222.0200 1247.3759 Red. masses -- 1.2572 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9901 12.6078 7.7144 Depolar (P) -- 0.6648 0.0862 0.7500 Depolar (U) -- 0.7987 0.1588 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 0.20 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 0.06 0.09 5 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 6 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 7 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 8 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.07 -0.09 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 -0.07 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 0.16 0.00 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 16 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.1661 1367.8538 1391.5484 Red. masses -- 1.3422 1.4595 1.8724 Frc consts -- 1.2698 1.6089 2.1362 IR Inten -- 6.1982 2.9391 0.0000 Raman Activ -- 0.0000 0.0003 23.9012 Depolar (P) -- 0.2947 0.3435 0.2106 Depolar (U) -- 0.4552 0.5114 0.3479 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 0.40 -0.08 -0.06 0.20 -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 0.40 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 8 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 0.40 0.08 -0.06 -0.20 -0.19 -0.02 0.19 0.39 0.03 14 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 16 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8726 1414.4220 1575.2186 Red. masses -- 1.3659 1.9613 1.4007 Frc consts -- 1.6042 2.3118 2.0478 IR Inten -- 0.0015 1.1707 4.9071 Raman Activ -- 26.0820 0.0352 0.0000 Depolar (P) -- 0.7500 0.7500 0.4267 Depolar (U) -- 0.8571 0.8571 0.5982 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 0.03 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 0.07 0.19 0.04 -0.12 -0.39 -0.05 0.00 -0.14 0.03 8 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 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 0.01 0.03 -0.03 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.04 -0.02 -0.07 0.02 -0.01 0.02 12 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 -0.08 -0.21 -0.04 -0.12 -0.37 -0.04 0.00 -0.14 0.03 14 6 0.03 -0.05 0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 15 1 0.07 -0.18 0.04 -0.12 0.39 -0.05 0.00 -0.14 -0.03 16 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9745 1677.7581 1679.4906 Red. masses -- 1.2441 1.4322 1.2232 Frc consts -- 1.8906 2.3753 2.0328 IR Inten -- 0.0000 0.2012 11.5131 Raman Activ -- 18.3191 0.0005 0.0281 Depolar (P) -- 0.7500 0.7462 0.7461 Depolar (U) -- 0.8571 0.8546 0.8546 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 -0.30 0.07 -0.16 0.33 5 1 0.08 0.26 0.02 0.11 0.35 0.03 -0.07 -0.33 -0.05 6 6 0.00 0.00 -0.02 0.01 -0.07 -0.02 -0.01 -0.06 -0.03 7 1 -0.08 0.26 -0.02 -0.11 0.33 -0.03 -0.08 0.34 -0.05 8 1 0.07 0.19 0.29 -0.01 0.08 0.28 0.07 0.16 0.34 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 0.31 13 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.32 -0.04 14 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.05 -0.03 15 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.31 -0.04 16 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.14 0.30 31 32 33 A A A Frequencies -- 1680.7400 1732.0402 3299.2335 Red. masses -- 1.2186 2.5168 1.0605 Frc consts -- 2.0282 4.4486 6.8010 IR Inten -- 0.0172 0.0000 18.8057 Raman Activ -- 18.7219 3.3240 0.6138 Depolar (P) -- 0.7470 0.7500 0.5528 Depolar (U) -- 0.8552 0.8571 0.7120 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 0.25 3 6 0.01 -0.05 0.03 -0.02 0.11 -0.03 0.00 0.03 -0.01 4 1 -0.05 0.14 -0.31 0.03 -0.02 0.22 -0.11 -0.34 -0.17 5 1 0.07 0.31 0.04 -0.04 -0.32 -0.06 0.05 -0.01 0.27 6 6 0.01 0.05 0.03 0.02 0.12 0.03 0.00 -0.03 -0.01 7 1 0.07 -0.31 0.04 0.04 -0.32 0.06 0.04 0.01 0.22 8 1 -0.05 -0.14 -0.32 -0.03 -0.02 -0.22 -0.10 0.28 -0.15 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 0.11 0.00 0.27 11 6 -0.01 -0.06 -0.04 -0.02 -0.11 -0.03 0.01 -0.03 -0.01 12 1 0.06 0.16 0.34 0.03 0.02 0.22 -0.12 0.36 -0.19 13 1 -0.08 0.33 -0.05 -0.04 0.32 -0.06 0.05 0.01 0.30 14 6 -0.01 0.06 -0.04 0.02 -0.12 0.03 0.00 0.03 -0.01 15 1 -0.08 -0.34 -0.05 0.04 0.32 0.06 0.04 -0.01 0.23 16 1 0.06 -0.16 0.34 -0.03 0.02 -0.22 -0.10 -0.29 -0.15 34 35 36 A A A Frequencies -- 3299.7461 3304.0334 3306.1198 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7930 6.8401 6.8077 IR Inten -- 0.2056 0.0260 42.1131 Raman Activ -- 48.2589 148.2705 0.0736 Depolar (P) -- 0.7493 0.2711 0.5418 Depolar (U) -- 0.8567 0.4266 0.7028 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 0.01 0.00 0.03 0.15 0.00 0.37 0.00 0.00 0.00 3 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 4 1 0.09 0.28 0.15 -0.11 -0.31 -0.16 -0.11 -0.32 -0.17 5 1 -0.05 0.01 -0.28 0.04 -0.01 0.25 0.06 -0.02 0.34 6 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 7 1 0.06 0.01 0.34 0.04 0.01 0.22 -0.06 -0.02 -0.34 8 1 -0.12 0.35 -0.18 -0.10 0.29 -0.15 0.11 -0.32 0.17 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.01 0.00 0.02 -0.14 0.00 -0.35 0.00 0.00 0.01 11 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 12 1 0.10 -0.30 0.16 0.10 -0.28 0.15 0.10 -0.29 0.15 13 1 -0.05 -0.01 -0.31 -0.04 -0.01 -0.22 -0.05 -0.01 -0.32 14 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 15 1 0.06 -0.01 0.35 -0.04 0.01 -0.22 0.05 -0.01 0.33 16 1 -0.12 -0.35 -0.19 0.10 0.28 0.15 -0.11 -0.31 -0.16 37 38 39 A A A Frequencies -- 3316.8782 3319.4857 3372.5128 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0504 7.0346 7.4693 IR Inten -- 26.5374 0.0482 6.2241 Raman Activ -- 0.5310 320.1238 0.1750 Depolar (P) -- 0.1561 0.1408 0.7346 Depolar (U) -- 0.2701 0.2468 0.8470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.22 0.00 0.55 0.22 0.00 0.54 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 0.02 0.04 4 1 0.02 0.07 0.04 0.04 0.13 0.07 -0.09 -0.28 -0.13 5 1 -0.03 0.01 -0.20 -0.05 0.02 -0.27 -0.06 0.03 -0.35 6 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 -0.03 -0.01 -0.20 -0.05 -0.02 -0.27 0.06 0.03 0.34 8 1 0.02 -0.07 0.04 0.04 -0.13 0.06 0.09 -0.28 0.13 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.24 0.00 0.60 -0.20 0.00 -0.50 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 0.11 -0.31 0.15 13 1 -0.04 -0.01 -0.22 0.04 0.01 0.25 0.06 0.03 0.38 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 -0.04 0.01 -0.23 0.04 -0.01 0.25 -0.06 0.03 -0.37 16 1 0.03 0.08 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1140 3378.5506 3383.0426 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4933 7.4895 7.4996 IR Inten -- 0.1018 0.0067 43.1990 Raman Activ -- 122.3808 95.1482 0.2684 Depolar (P) -- 0.6489 0.7403 0.6682 Depolar (U) -- 0.7871 0.8508 0.8011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.14 0.02 0.00 0.04 -0.07 0.00 -0.17 3 6 -0.01 -0.01 -0.03 -0.02 -0.03 -0.05 0.01 0.02 0.04 4 1 0.06 0.18 0.09 0.12 0.35 0.17 -0.09 -0.28 -0.13 5 1 0.04 -0.02 0.21 0.07 -0.03 0.46 -0.06 0.03 -0.38 6 6 -0.02 0.03 -0.05 0.01 -0.02 0.03 0.01 -0.02 0.04 7 1 0.07 0.03 0.42 -0.04 -0.02 -0.28 -0.06 -0.03 -0.38 8 1 0.11 -0.34 0.16 -0.07 0.20 -0.10 -0.09 0.28 -0.14 9 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 -0.02 0.00 -0.04 -0.06 0.00 -0.15 11 6 0.02 -0.03 0.05 -0.01 0.01 -0.03 0.01 -0.02 0.04 12 1 -0.12 0.35 -0.17 0.06 -0.18 0.09 -0.08 0.25 -0.12 13 1 -0.07 -0.03 -0.44 0.04 0.02 0.26 -0.05 -0.03 -0.34 14 6 0.01 0.02 0.03 0.02 0.03 0.05 0.01 0.02 0.04 15 1 -0.05 0.02 -0.26 -0.07 0.03 -0.44 -0.05 0.03 -0.36 16 1 -0.07 -0.22 -0.11 -0.11 -0.33 -0.16 -0.09 -0.26 -0.13 ------------------- - 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 -- 393.11885 447.37062 730.09832 X 0.99990 -0.00074 0.01381 Y 0.00074 1.00000 0.00002 Z -0.01381 -0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19361 0.11863 Rotational constants (GHZ): 4.59083 4.03411 2.47192 1 imaginary frequencies ignored. Zero-point vibrational energy 400714.4 (Joules/Mol) 95.77304 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.48 569.87 603.16 607.20 715.22 (Kelvin) 759.77 827.04 1260.63 1261.36 1302.48 1308.72 1466.32 1564.19 1578.49 1593.26 1633.54 1636.32 1676.11 1758.21 1794.69 1823.17 1968.03 2002.13 2031.37 2035.04 2266.39 2310.64 2413.92 2416.41 2418.21 2492.02 4746.86 4747.59 4753.76 4756.76 4772.24 4775.99 4852.29 4860.35 4860.97 4867.44 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 1.428 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 0.812181D-57 -57.090347 -131.455382 Total V=0 0.129328D+14 13.111692 30.190787 Vib (Bot) 0.216632D-69 -69.664277 -160.407926 Vib (Bot) 1 0.948061D+00 -0.023164 -0.053336 Vib (Bot) 2 0.451286D+00 -0.345548 -0.795654 Vib (Bot) 3 0.419103D+00 -0.377679 -0.869638 Vib (Bot) 4 0.415415D+00 -0.381518 -0.878478 Vib (Bot) 5 0.331471D+00 -0.479555 -1.104215 Vib (Bot) 6 0.303403D+00 -0.517980 -1.192693 Vib (Bot) 7 0.266469D+00 -0.574353 -1.322497 Vib (V=0) 0.344955D+01 0.537762 1.238243 Vib (V=0) 1 0.157183D+01 0.196406 0.452241 Vib (V=0) 2 0.117354D+01 0.069499 0.160027 Vib (V=0) 3 0.115242D+01 0.061610 0.141861 Vib (V=0) 4 0.115005D+01 0.060718 0.139808 Vib (V=0) 5 0.109989D+01 0.041351 0.095214 Vib (V=0) 6 0.108485D+01 0.035371 0.081445 Vib (V=0) 7 0.106657D+01 0.027991 0.064451 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128272D+06 5.108133 11.761910 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073327 -0.000026688 0.000090442 2 1 -0.000003520 0.000002889 0.000006719 3 6 -0.000044035 -0.000056504 -0.000057584 4 1 -0.000013168 0.000024911 0.000005858 5 1 0.000031100 0.000038746 0.000014648 6 6 0.000018961 0.000048146 -0.000008861 7 1 0.000031956 -0.000018010 -0.000018313 8 1 0.000007858 -0.000001390 -0.000020847 9 6 -0.000021422 -0.000035243 0.000047235 10 1 -0.000006967 -0.000014891 -0.000010924 11 6 -0.000021500 -0.000041422 -0.000037520 12 1 0.000033480 0.000027402 0.000001963 13 1 0.000018316 0.000036455 0.000009848 14 6 0.000044374 0.000042545 -0.000039770 15 1 -0.000008687 -0.000012041 0.000007416 16 1 0.000006581 -0.000014906 0.000009689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090442 RMS 0.000031875 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078332 RMS 0.000026203 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 --- -0.14146 0.00724 0.01004 0.01422 0.01481 Eigenvalues --- 0.01751 0.02086 0.02850 0.03109 0.03255 Eigenvalues --- 0.04387 0.04516 0.06126 0.07035 0.07446 Eigenvalues --- 0.08253 0.09801 0.11778 0.12511 0.13619 Eigenvalues --- 0.14543 0.14914 0.16148 0.17883 0.20145 Eigenvalues --- 0.29758 0.30101 0.32295 0.34840 0.36273 Eigenvalues --- 0.36575 0.39050 0.39281 0.39415 0.39560 Eigenvalues --- 0.39849 0.39879 0.51248 0.53119 0.60303 Eigenvalues --- 0.79033 0.80528 Eigenvectors required to have negative eigenvalues: R6 R15 R3 D13 D33 1 -0.28144 -0.24315 -0.24309 -0.21354 -0.21348 D30 D11 D29 D10 R2 1 0.20961 0.20959 -0.20073 -0.20060 0.19970 Angle between quadratic step and forces= 65.79 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033455 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R2 2.62541 -0.00004 0.00000 -0.00008 -0.00008 2.62534 R3 2.62516 0.00008 0.00000 0.00018 0.00018 2.62534 R4 2.03330 0.00000 0.00000 0.00003 0.00003 2.03333 R5 2.02994 0.00003 0.00000 0.00008 0.00008 2.03002 R6 3.81804 0.00003 0.00000 0.00002 0.00002 3.81806 R7 4.52143 -0.00003 0.00000 -0.00073 -0.00073 4.52070 R8 4.81078 0.00000 0.00000 -0.00018 -0.00018 4.81060 R9 4.52002 0.00002 0.00000 0.00068 0.00068 4.52070 R10 4.81009 0.00000 0.00000 0.00051 0.00051 4.81060 R11 2.02998 0.00002 0.00000 0.00004 0.00004 2.03002 R12 2.03329 0.00002 0.00000 0.00004 0.00004 2.03333 R13 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R14 2.62542 0.00000 0.00000 -0.00008 -0.00008 2.62534 R15 2.62522 0.00003 0.00000 0.00011 0.00011 2.62534 R16 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R17 2.03009 0.00001 0.00000 -0.00007 -0.00007 2.03002 R18 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R19 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 2.06284 -0.00003 0.00000 -0.00001 -0.00001 2.06283 A2 2.06288 -0.00002 0.00000 -0.00005 -0.00005 2.06283 A3 2.10307 0.00005 0.00000 0.00007 0.00007 2.10314 A4 2.07719 -0.00004 0.00000 -0.00012 -0.00012 2.07707 A5 2.07500 -0.00001 0.00000 -0.00025 -0.00025 2.07474 A6 1.77765 0.00003 0.00000 -0.00003 -0.00003 1.77762 A7 1.57970 0.00001 0.00000 -0.00017 -0.00017 1.57954 A8 1.98645 0.00003 0.00000 0.00006 0.00006 1.98651 A9 1.75505 0.00001 0.00000 0.00023 0.00023 1.75528 A10 2.14044 -0.00001 0.00000 0.00047 0.00047 2.14092 A11 1.27490 0.00000 0.00000 -0.00039 -0.00039 1.27451 A12 2.07453 0.00004 0.00000 0.00022 0.00022 2.07474 A13 2.07705 0.00000 0.00000 0.00003 0.00003 2.07707 A14 1.98657 -0.00002 0.00000 -0.00006 -0.00006 1.98651 A15 2.06285 -0.00004 0.00000 -0.00002 -0.00002 2.06283 A16 2.06281 -0.00004 0.00000 0.00002 0.00002 2.06283 A17 2.10305 0.00008 0.00000 0.00009 0.00009 2.10314 A18 1.77757 0.00005 0.00000 0.00005 0.00005 1.77762 A19 1.75547 -0.00001 0.00000 -0.00018 -0.00018 1.75528 A20 1.57963 0.00002 0.00000 -0.00009 -0.00009 1.57954 A21 2.14137 -0.00002 0.00000 -0.00046 -0.00046 2.14092 A22 2.07723 -0.00006 0.00000 -0.00016 -0.00016 2.07707 A23 2.07462 0.00002 0.00000 0.00012 0.00012 2.07474 A24 1.98617 0.00003 0.00000 0.00034 0.00034 1.98651 A25 1.27421 0.00002 0.00000 0.00030 0.00030 1.27451 A26 2.07487 -0.00001 0.00000 -0.00013 -0.00013 2.07474 A27 2.07722 -0.00002 0.00000 -0.00015 -0.00015 2.07707 A28 1.98639 0.00002 0.00000 0.00012 0.00012 1.98651 D1 -0.31534 -0.00001 0.00000 -0.00023 -0.00023 -0.31556 D2 -2.87135 0.00001 0.00000 0.00032 0.00032 -2.87103 D3 1.59225 0.00001 0.00000 -0.00001 -0.00001 1.59224 D4 1.17111 0.00001 0.00000 -0.00003 -0.00003 1.17108 D5 -3.10242 -0.00001 0.00000 -0.00026 -0.00026 -3.10268 D6 0.62475 0.00001 0.00000 0.00029 0.00029 0.62503 D7 -1.19483 0.00001 0.00000 -0.00004 -0.00004 -1.19487 D8 -1.61597 0.00001 0.00000 -0.00006 -0.00006 -1.61604 D9 2.87108 0.00002 0.00000 -0.00004 -0.00004 2.87103 D10 0.31593 -0.00001 0.00000 -0.00037 -0.00037 0.31556 D11 -0.62503 0.00002 0.00000 0.00000 0.00000 -0.62503 D12 3.10301 -0.00002 0.00000 -0.00033 -0.00033 3.10268 D13 -2.24428 -0.00003 0.00000 -0.00018 -0.00018 -2.24446 D14 1.45391 0.00001 0.00000 0.00039 0.00039 1.45430 D15 -0.29934 -0.00002 0.00000 -0.00025 -0.00025 -0.29960 D16 0.95922 0.00006 0.00000 0.00028 0.00028 0.95950 D17 3.10448 0.00002 0.00000 0.00006 0.00006 3.10453 D18 3.10431 0.00004 0.00000 0.00023 0.00023 3.10453 D19 -1.03362 -0.00001 0.00000 0.00001 0.00001 -1.03362 D20 1.59188 0.00001 0.00000 0.00036 0.00036 1.59224 D21 1.17057 0.00001 0.00000 0.00051 0.00051 1.17108 D22 -0.31618 0.00001 0.00000 0.00061 0.00061 -0.31556 D23 -2.87098 0.00001 0.00000 -0.00006 -0.00006 -2.87103 D24 -1.19492 0.00000 0.00000 0.00005 0.00005 -1.19487 D25 -1.61624 0.00000 0.00000 0.00020 0.00020 -1.61604 D26 -3.10298 0.00000 0.00000 0.00030 0.00030 -3.10268 D27 0.62540 0.00000 0.00000 -0.00037 -0.00037 0.62503 D28 2.87169 -0.00001 0.00000 -0.00066 -0.00066 2.87103 D29 0.31598 0.00000 0.00000 -0.00041 -0.00041 0.31556 D30 -0.62468 0.00000 0.00000 -0.00035 -0.00035 -0.62503 D31 3.10279 0.00001 0.00000 -0.00011 -0.00011 3.10268 D32 -0.29932 -0.00002 0.00000 -0.00028 -0.00028 -0.29960 D33 -2.24459 -0.00004 0.00000 0.00013 0.00013 -2.24446 D34 1.45465 -0.00002 0.00000 -0.00035 -0.00035 1.45430 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001195 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-1.126464D-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) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0204 -DE/DX = 0.0 ! ! R7 R(3,13) 2.3926 -DE/DX = 0.0 ! ! R8 R(4,13) 2.5458 -DE/DX = 0.0 ! ! R9 R(5,11) 2.3919 -DE/DX = 0.0 ! ! R10 R(5,12) 2.5454 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R12 R(6,8) 1.076 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R16 R(11,12) 1.076 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R19 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1918 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1942 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4971 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 119.0144 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8886 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8518 -DE/DX = 0.0 ! ! A7 A(1,3,13) 90.5102 -DE/DX = 0.0 ! ! A8 A(4,3,5) 113.8152 -DE/DX = 0.0 ! ! A9 A(4,3,11) 100.5569 -DE/DX = 0.0 ! ! A10 A(5,3,13) 122.6384 -DE/DX = 0.0 ! ! A11 A(3,5,12) 73.0462 -DE/DX = 0.0 ! ! A12 A(1,6,7) 118.8617 -DE/DX = 0.0 ! ! A13 A(1,6,8) 119.006 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.822 -DE/DX = 0.0 ! ! A15 A(10,9,11) 118.1924 -DE/DX = 0.0 ! ! A16 A(10,9,14) 118.1901 -DE/DX = 0.0 ! ! A17 A(11,9,14) 120.4958 -DE/DX = 0.0001 ! ! A18 A(3,11,9) 101.8472 -DE/DX = 0.0001 ! ! A19 A(3,11,12) 100.5808 -DE/DX = 0.0 ! ! A20 A(5,11,9) 90.506 -DE/DX = 0.0 ! ! A21 A(5,11,13) 122.6917 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0166 -DE/DX = -0.0001 ! ! A23 A(9,11,13) 118.867 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.7994 -DE/DX = 0.0 ! ! A25 A(4,13,11) 73.007 -DE/DX = 0.0 ! ! A26 A(9,14,15) 118.8815 -DE/DX = 0.0 ! ! A27 A(9,14,16) 119.0161 -DE/DX = 0.0 ! ! A28 A(15,14,16) 113.8118 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0674 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5163 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 91.2294 -DE/DX = 0.0 ! ! D4 D(2,1,3,13) 67.0999 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) -177.7558 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) 35.7953 -DE/DX = 0.0 ! ! D7 D(6,1,3,11) -68.459 -DE/DX = 0.0 ! ! D8 D(6,1,3,13) -92.5885 -DE/DX = 0.0 ! ! D9 D(2,1,6,7) 164.5005 -DE/DX = 0.0 ! ! D10 D(2,1,6,8) 18.1015 -DE/DX = 0.0 ! ! D11 D(3,1,6,7) -35.8116 -DE/DX = 0.0 ! ! D12 D(3,1,6,8) 177.7894 -DE/DX = 0.0 ! ! D13 D(1,3,5,12) -128.5877 -DE/DX = 0.0 ! ! D14 D(4,3,5,12) 83.3031 -DE/DX = 0.0 ! ! D15 D(13,3,5,12) -17.1512 -DE/DX = 0.0 ! ! D16 D(1,3,11,9) 54.9595 -DE/DX = 0.0001 ! ! D17 D(1,3,11,12) 177.8734 -DE/DX = 0.0 ! ! D18 D(4,3,11,9) 177.8638 -DE/DX = 0.0 ! ! D19 D(4,3,11,12) -59.2223 -DE/DX = 0.0 ! ! D20 D(10,9,11,3) 91.2082 -DE/DX = 0.0 ! ! D21 D(10,9,11,5) 67.0686 -DE/DX = 0.0 ! ! D22 D(10,9,11,12) -18.1155 -DE/DX = 0.0 ! ! D23 D(10,9,11,13) -164.4949 -DE/DX = 0.0 ! ! D24 D(14,9,11,3) -68.464 -DE/DX = 0.0 ! ! D25 D(14,9,11,5) -92.6037 -DE/DX = 0.0 ! ! D26 D(14,9,11,12) -177.7877 -DE/DX = 0.0 ! ! D27 D(14,9,11,13) 35.8329 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 164.5359 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 18.1041 -DE/DX = 0.0 ! ! D30 D(11,9,14,15) -35.7914 -DE/DX = 0.0 ! ! D31 D(11,9,14,16) 177.7768 -DE/DX = 0.0 ! ! D32 D(5,11,13,4) -17.1498 -DE/DX = 0.0 ! ! D33 D(9,11,13,4) -128.6057 -DE/DX = 0.0 ! ! D34 D(12,11,13,4) 83.3452 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RHF|3-21G|C6H10|AL1913|13-Oct-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-1.7032199944,2.3444913139,2.7920532687|H,-2. 6130318842,2.651724144,2.3069794947|C,-1.7967499946,1.4802011938,3.875 7665413|H,-2.7415867562,1.3755525198,4.3798058426|H,-0.9457515863,1.36 24896002,4.5206268363|C,-0.5109468548,2.4683810248,2.0899562125|H,0.41 65520369,2.4098395803,2.6287171037|H,-0.4753284111,3.1176413664,1.2326 881728|C,-0.4607716868,-0.2010318345,2.277810444|H,0.44926447,-0.50778 04878,2.7627986413|C,-1.6529542609,-0.3252138167,2.9802786579|H,-1.688 3758157,-0.9744082504,3.8376627465|H,-2.5806984762,-0.2672911453,2.441 751665|C,-0.367774828,0.6631833276,1.1941208495|H,-1.2191002809,0.7806 061185,0.5495696128|H,0.5768161831,0.7678398955,0.6895836502||Version= EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=1.916e-009|RMSF=3.188e -005|ZeroPoint=0.152624|Thermal=0.1579833|Dipole=0.0000306,0.0000932,- 0.0001031|DipoleDeriv=0.044138,-0.0682811,-0.0232187,0.199248,-0.58260 18,-0.1921868,0.1248151,-0.3852245,-0.0990506,-0.0820482,0.0754043,-0. 0400053,-0.0113998,0.1347091,0.0489255,-0.0880585,0.111433,0.0297336,0 .0975368,-0.0353636,0.105205,-0.0918821,0.0330914,0.103088,-0.1292193, 0.1225195,0.1217149,-0.0543052,-0.0100296,0.0856198,0.0066845,0.134122 6,-0.0369667,0.0701079,0.0248516,-0.0256565,-0.048229,-0.0022952,-0.09 11679,0.0088155,0.0502127,0.0079745,-0.0158217,-0.0181704,-0.0310468,0 .0384862,0.1113999,0.015528,-0.0512704,0.2126732,-0.085029,0.1288798,0 .0539049,0.0016759,-0.0529011,-0.0493056,-0.0454288,0.017952,0.0237104 ,0.0252152,-0.0774896,-0.0051494,-0.0000359,0.0574046,-0.0214968,-0.00 66168,-0.0781655,-0.0059418,0.1291479,-0.0131704,0.095829,0.0026739,0. 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001896,-0.00004815,0.00000886,-0.00003196,0.00001801,0.00001831,-0.000 00786,0.00000139,0.00002085,0.00002142,0.00003524,-0.00004724,0.000006 97,0.00001489,0.00001092,0.00002150,0.00004142,0.00003752,-0.00003348, -0.00002740,-0.00000196,-0.00001832,-0.00003646,-0.00000985,-0.0000443 7,-0.00004254,0.00003977,0.00000869,0.00001204,-0.00000742,-0.00000658 ,0.00001491,-0.00000969|||@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 13:54:43 2015.