Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9256. 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 16-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Optimizing the Chair and Boat Transition Structures\b)\818 imaginary opt+freq.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.9786 0.2532 0.2763 H -1.81585 0.62787 0.82725 H -1.00846 -0.73316 -0.13733 C 0.15706 1.05436 0.09645 C 1.25361 0.56365 -0.62515 H 0.18691 2.04073 0.51008 H 2.12071 1.17535 -0.76247 H 1.22375 -0.42271 -1.03878 C -0.24331 -0.30993 2.38737 H -1.1677 -0.76785 2.67147 H -0.0072 0.67595 2.72971 C 0.65814 -1.0014 1.56689 C 1.86883 -0.40166 1.19479 H 0.42203 -1.98728 1.22455 H 2.5571 -0.92961 0.56834 H 2.10494 0.58422 1.53714 Add virtual bond connecting atoms C9 and C1 Dist= 4.36D+00. Add virtual bond connecting atoms C13 and C5 Dist= 4.06D+00. Add virtual bond connecting atoms H15 and H8 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4014 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.3053 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4014 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.07 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.07 calculate D2E/DX2 analytically ! ! R9 R(5,13) 2.15 calculate D2E/DX2 analytically ! ! R10 R(8,15) 2.1489 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.07 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.4014 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4014 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.07 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.07 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 82.1595 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 97.9157 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 89.9255 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.0 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.0 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 120.0 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 120.0 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 120.0 calculate D2E/DX2 analytically ! ! A12 A(4,5,13) 86.8616 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 120.0 calculate D2E/DX2 analytically ! ! A14 A(7,5,13) 97.6676 calculate D2E/DX2 analytically ! ! A15 A(8,5,13) 85.4875 calculate D2E/DX2 analytically ! ! A16 A(5,8,15) 84.8954 calculate D2E/DX2 analytically ! ! A17 A(1,9,10) 94.1368 calculate D2E/DX2 analytically ! ! A18 A(1,9,11) 97.9496 calculate D2E/DX2 analytically ! ! A19 A(1,9,12) 77.8519 calculate D2E/DX2 analytically ! ! A20 A(10,9,11) 120.0 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 120.0 calculate D2E/DX2 analytically ! ! A22 A(11,9,12) 120.0 calculate D2E/DX2 analytically ! ! A23 A(9,12,13) 120.0 calculate D2E/DX2 analytically ! ! A24 A(9,12,14) 120.0 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 120.0 calculate D2E/DX2 analytically ! ! A26 A(5,13,12) 99.7703 calculate D2E/DX2 analytically ! ! A27 A(5,13,15) 84.8369 calculate D2E/DX2 analytically ! ! A28 A(5,13,16) 85.4282 calculate D2E/DX2 analytically ! ! A29 A(12,13,15) 120.0 calculate D2E/DX2 analytically ! ! A30 A(12,13,16) 120.0 calculate D2E/DX2 analytically ! ! A31 A(15,13,16) 120.0 calculate D2E/DX2 analytically ! ! A32 A(8,15,13) 85.5462 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) 99.1065 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) -80.8935 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 48.6318 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -72.4506 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) 168.448 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) -70.7369 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) 168.1807 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) 49.0794 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) 168.9563 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) 47.874 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) -71.2274 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) 180.0 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,13) -82.9554 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,7) 0.0 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,13) 97.0446 calculate D2E/DX2 analytically ! ! D22 D(4,5,8,15) -105.2924 calculate D2E/DX2 analytically ! ! D23 D(7,5,8,15) 74.7076 calculate D2E/DX2 analytically ! ! D24 D(13,5,8,15) -21.5489 calculate D2E/DX2 analytically ! ! D25 D(4,5,13,12) 48.3808 calculate D2E/DX2 analytically ! ! D26 D(4,5,13,15) 167.9758 calculate D2E/DX2 analytically ! ! D27 D(4,5,13,16) -71.3027 calculate D2E/DX2 analytically ! ! D28 D(7,5,13,12) 168.2411 calculate D2E/DX2 analytically ! ! D29 D(7,5,13,15) -72.1639 calculate D2E/DX2 analytically ! ! D30 D(7,5,13,16) 48.5576 calculate D2E/DX2 analytically ! ! D31 D(8,5,13,12) -72.0592 calculate D2E/DX2 analytically ! ! D32 D(8,5,13,15) 47.5359 calculate D2E/DX2 analytically ! ! D33 D(8,5,13,16) 168.2573 calculate D2E/DX2 analytically ! ! D34 D(5,8,15,13) 47.5583 calculate D2E/DX2 analytically ! ! D35 D(1,9,12,13) 92.2394 calculate D2E/DX2 analytically ! ! D36 D(1,9,12,14) -87.7606 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) 180.0 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D39 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D41 D(9,12,13,5) -90.3452 calculate D2E/DX2 analytically ! ! D42 D(9,12,13,15) 180.0 calculate D2E/DX2 analytically ! ! D43 D(9,12,13,16) 0.0 calculate D2E/DX2 analytically ! ! D44 D(14,12,13,5) 89.6548 calculate D2E/DX2 analytically ! ! D45 D(14,12,13,15) 0.0 calculate D2E/DX2 analytically ! ! D46 D(14,12,13,16) 180.0 calculate D2E/DX2 analytically ! ! D47 D(5,13,15,8) -21.5492 calculate D2E/DX2 analytically ! ! D48 D(12,13,15,8) 76.7639 calculate D2E/DX2 analytically ! ! D49 D(16,13,15,8) -103.2361 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978603 0.253203 0.276301 2 1 0 -1.815846 0.627868 0.827255 3 1 0 -1.008461 -0.733163 -0.137330 4 6 0 0.157056 1.054360 0.096446 5 6 0 1.253610 0.563654 -0.625150 6 1 0 0.186914 2.040726 0.510076 7 1 0 2.120711 1.175355 -0.762473 8 1 0 1.223752 -0.422713 -1.038780 9 6 0 -0.243308 -0.309930 2.387366 10 1 0 -1.167696 -0.767850 2.671472 11 1 0 -0.007196 0.675946 2.729710 12 6 0 0.658139 -1.001403 1.566891 13 6 0 1.868828 -0.401656 1.194791 14 1 0 0.422027 -1.987279 1.224547 15 1 0 2.557103 -0.929611 0.568340 16 1 0 2.104940 0.584220 1.537135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.401400 2.146700 2.146700 0.000000 5 C 2.427296 3.396345 2.652671 1.401400 0.000000 6 H 2.146700 2.471400 3.089097 1.070000 2.146700 7 H 3.396345 4.280590 3.718193 2.146700 1.070000 8 H 2.652671 3.718193 2.427296 2.146700 1.070000 9 C 2.305292 2.405470 2.671829 2.696274 3.475509 10 H 2.610584 2.401929 2.813526 3.421429 4.301551 11 H 2.672370 2.625426 3.347841 2.665381 3.585711 12 C 2.432814 3.053226 2.398724 2.576714 2.758447 13 C 3.062732 3.843413 3.187983 2.501301 2.150000 14 H 2.807257 3.464810 2.339617 3.254902 3.258859 15 H 3.739726 4.649243 3.640028 3.149452 2.313731 16 H 3.347763 3.984771 3.772612 2.467969 2.323933 6 7 8 9 10 6 H 0.000000 7 H 2.471400 0.000000 8 H 3.089097 1.853294 0.000000 9 C 3.038896 4.209054 3.728734 0.000000 10 H 3.794035 5.136306 4.427653 1.070000 0.000000 11 H 2.612868 4.119798 4.113855 1.070000 1.853294 12 C 3.254760 3.507610 2.728428 1.401400 2.146700 13 C 3.043501 2.526122 2.324953 2.427296 3.396345 14 H 4.097630 4.103173 2.865882 2.146700 2.471400 15 H 3.800538 2.528316 2.148862 3.396345 4.280590 16 H 2.618222 2.374424 2.902714 2.652671 3.718193 11 12 13 14 15 11 H 0.000000 12 C 2.146700 0.000000 13 C 2.652671 1.401400 0.000000 14 H 3.089097 1.070000 2.146700 0.000000 15 H 3.718193 2.146700 1.070000 2.471400 0.000000 16 H 2.427296 2.146700 1.070000 3.089097 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115489 1.488659 0.408264 2 1 0 0.786361 2.213230 -0.003836 3 1 0 0.180096 1.227849 1.443978 4 6 0 -0.847784 0.881262 -0.408496 5 6 0 -1.726439 -0.067723 0.131240 6 1 0 -0.912391 1.142072 -1.444210 7 1 0 -2.461919 -0.531484 -0.492375 8 1 0 -1.661832 -0.328533 1.166954 9 6 0 1.708860 0.025091 -0.387667 10 1 0 2.528183 0.560077 0.045230 11 1 0 1.495115 0.126777 -1.431158 12 6 0 0.915724 -0.808773 0.412039 13 6 0 -0.157358 -1.509455 -0.154936 14 1 0 1.129470 -0.910459 1.455529 15 1 0 -0.762935 -2.146128 0.455657 16 1 0 -0.371104 -1.407768 -1.198426 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7696571 3.8214516 2.5499040 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 231.8539602568 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724667. 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) = -231.551480184 A.U. after 14 cycles NFock= 14 Conv=0.42D-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 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=4701006. 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= 5.17D-02 8.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-05 7.61D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-07 5.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.09D-10 5.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-12 4.04D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -- -11.18525 -11.17454 -11.16517 -11.15730 -11.15539 Alpha occ. eigenvalues -- -11.15219 -1.09925 -1.02429 -0.94588 -0.86901 Alpha occ. eigenvalues -- -0.76261 -0.75778 -0.65577 -0.64029 -0.61047 Alpha occ. eigenvalues -- -0.57656 -0.53936 -0.51478 -0.50990 -0.50356 Alpha occ. eigenvalues -- -0.48412 -0.29098 -0.26319 Alpha virt. eigenvalues -- 0.12349 0.20579 0.26140 0.27448 0.27614 Alpha virt. eigenvalues -- 0.29928 0.32247 0.33619 0.36485 0.37772 Alpha virt. eigenvalues -- 0.38912 0.39754 0.43040 0.52083 0.54395 Alpha virt. eigenvalues -- 0.57048 0.59435 0.88679 0.89280 0.92319 Alpha virt. eigenvalues -- 0.95456 0.96877 1.00768 1.04054 1.05035 Alpha virt. eigenvalues -- 1.05773 1.08374 1.11607 1.14329 1.18493 Alpha virt. eigenvalues -- 1.22070 1.28722 1.30503 1.32856 1.35563 Alpha virt. eigenvalues -- 1.36682 1.37736 1.41128 1.41761 1.43136 Alpha virt. eigenvalues -- 1.48937 1.58160 1.60417 1.66086 1.72657 Alpha virt. eigenvalues -- 1.79584 1.84869 2.13433 2.17116 2.24897 Alpha virt. eigenvalues -- 2.80822 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.377352 0.392415 0.401956 0.490130 -0.108870 -0.033336 2 H 0.392415 0.455043 -0.018123 -0.046938 0.002745 -0.001028 3 H 0.401956 -0.018123 0.459915 -0.052090 0.001289 0.001629 4 C 0.490130 -0.046938 -0.052090 5.374039 0.431727 0.406130 5 C -0.108870 0.002745 0.001289 0.431727 5.366276 -0.035657 6 H -0.033336 -0.001028 0.001629 0.406130 -0.035657 0.444015 7 H 0.002770 -0.000050 0.000027 -0.047518 0.391333 -0.000940 8 H 0.001988 0.000021 0.001524 -0.050328 0.400966 0.001601 9 C 0.033885 -0.005203 -0.008380 -0.045635 -0.008047 -0.000092 10 H -0.002339 -0.000626 0.000171 0.000652 -0.000002 0.000001 11 H -0.005404 -0.000061 0.000314 -0.001326 0.000194 0.000616 12 C -0.094724 -0.001280 -0.005633 -0.103061 -0.040128 0.001061 13 C -0.033545 0.000284 0.000927 -0.087331 0.058615 0.000592 14 H -0.001178 0.000023 0.000223 0.000909 0.000523 0.000005 15 H 0.000492 -0.000001 -0.000017 0.000686 -0.012622 -0.000016 16 H 0.000997 -0.000013 0.000014 -0.007434 -0.019851 0.000410 7 8 9 10 11 12 1 C 0.002770 0.001988 0.033885 -0.002339 -0.005404 -0.094724 2 H -0.000050 0.000021 -0.005203 -0.000626 -0.000061 -0.001280 3 H 0.000027 0.001524 -0.008380 0.000171 0.000314 -0.005633 4 C -0.047518 -0.050328 -0.045635 0.000652 -0.001326 -0.103061 5 C 0.391333 0.400966 -0.008047 -0.000002 0.000194 -0.040128 6 H -0.000940 0.001601 -0.000092 0.000001 0.000616 0.001061 7 H 0.454594 -0.018069 -0.000005 0.000000 -0.000003 0.000950 8 H -0.018069 0.451815 0.000221 0.000001 0.000009 -0.002168 9 C -0.000005 0.000221 5.301781 0.387384 0.395460 0.473909 10 H 0.000000 0.000001 0.387384 0.450397 -0.018593 -0.047530 11 H -0.000003 0.000009 0.395460 -0.018593 0.445738 -0.049382 12 C 0.000950 -0.002168 0.473909 -0.047530 -0.049382 5.392592 13 C -0.006616 -0.018559 -0.104958 0.002747 0.001357 0.440826 14 H -0.000004 0.000410 -0.035029 -0.000886 0.001585 0.406328 15 H -0.000686 -0.002131 0.002820 -0.000049 0.000023 -0.048803 16 H -0.000619 0.001225 0.001690 0.000033 0.001563 -0.052356 13 14 15 16 1 C -0.033545 -0.001178 0.000492 0.000997 2 H 0.000284 0.000023 -0.000001 -0.000013 3 H 0.000927 0.000223 -0.000017 0.000014 4 C -0.087331 0.000909 0.000686 -0.007434 5 C 0.058615 0.000523 -0.012622 -0.019851 6 H 0.000592 0.000005 -0.000016 0.000410 7 H -0.006616 -0.000004 -0.000686 -0.000619 8 H -0.018559 0.000410 -0.002131 0.001225 9 C -0.104958 -0.035029 0.002820 0.001690 10 H 0.002747 -0.000886 -0.000049 0.000033 11 H 0.001357 0.001585 0.000023 0.001563 12 C 0.440826 0.406328 -0.048803 -0.052356 13 C 5.432958 -0.033750 0.395762 0.406344 14 H -0.033750 0.440924 -0.001047 0.001620 15 H 0.395762 -0.001047 0.461727 -0.017554 16 H 0.406344 0.001620 -0.017554 0.461867 Mulliken charges: 1 1 C -0.422590 2 H 0.222794 3 H 0.216255 4 C -0.262610 5 C -0.428492 6 H 0.215009 7 H 0.224836 8 H 0.231474 9 C -0.389798 10 H 0.228639 11 H 0.227911 12 C -0.270601 13 C -0.455654 14 H 0.219345 15 H 0.221417 16 H 0.222066 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016459 4 C -0.047601 5 C 0.027818 9 C 0.066751 12 C -0.051256 13 C -0.012171 APT charges: 1 1 C -0.830222 2 H 0.480776 3 H 0.344823 4 C -0.495516 5 C -0.816070 6 H 0.462883 7 H 0.517658 8 H 0.339410 9 C -0.808176 10 H 0.529251 11 H 0.358619 12 C -0.492809 13 C -0.847084 14 H 0.465872 15 H 0.459826 16 H 0.330758 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.004622 4 C -0.032633 5 C 0.040998 9 C 0.079695 12 C -0.026937 13 C -0.056500 Electronic spatial extent (au): = 563.4369 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2883 Y= 0.1897 Z= -0.0360 Tot= 0.3470 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3397 YY= -43.6056 ZZ= -35.6257 XY= 5.8434 XZ= 0.8610 YZ= -1.5423 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1839 YY= -4.0819 ZZ= 3.8980 XY= 5.8434 XZ= 0.8610 YZ= -1.5423 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1981 YYY= 2.2520 ZZZ= -0.1138 XYY= 0.3704 XXY= -0.0088 XXZ= -0.8788 XZZ= -0.0616 YZZ= -0.3315 YYZ= 0.2743 XYZ= 0.2118 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -369.0905 YYYY= -326.3406 ZZZZ= -95.8403 XXXY= 25.9440 XXXZ= 7.9374 YYYX= 23.2573 YYYZ= -8.7397 ZZZX= 1.7962 ZZZY= -3.4922 XXYY= -117.8009 XXZZ= -76.3531 YYZZ= -67.2481 XXYZ= -1.5374 YYXZ= 0.7534 ZZXY= 2.4053 N-N= 2.318539602568D+02 E-N=-1.001897432210D+03 KE= 2.311618120368D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.174 6.580 65.035 -2.802 1.441 51.662 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 0.034468592 0.045773951 0.019631684 2 1 -0.008132979 0.001011282 -0.010256236 3 1 -0.007512204 0.003161461 -0.004128741 4 6 -0.051907520 -0.002554518 -0.072370031 5 6 -0.011785972 -0.005127484 0.057090508 6 1 0.000457670 0.001752504 0.001558732 7 1 0.000834245 -0.000662719 -0.008105641 8 1 -0.004881488 0.008799902 -0.018743213 9 6 0.015757830 -0.032072617 -0.056281726 10 1 0.000424745 0.000665596 0.007676101 11 1 -0.000650158 -0.002220248 0.006097293 12 6 0.033129188 0.002003583 0.075450538 13 6 -0.023649362 -0.005086110 -0.027543410 14 1 -0.000876867 -0.001761016 0.000049035 15 1 0.011750613 -0.003935416 0.014825514 16 1 0.012573670 -0.009748150 0.015049594 ------------------------------------------------------------------- Cartesian Forces: Max 0.075450538 RMS 0.024729461 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039257392 RMS 0.010753948 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06737 0.00530 0.00934 0.01399 0.01486 Eigenvalues --- 0.01575 0.01654 0.02259 0.02923 0.03141 Eigenvalues --- 0.03228 0.03717 0.04285 0.04811 0.05246 Eigenvalues --- 0.05837 0.06069 0.06322 0.06484 0.07010 Eigenvalues --- 0.07110 0.07400 0.10378 0.13024 0.13913 Eigenvalues --- 0.14151 0.15459 0.18754 0.29866 0.34872 Eigenvalues --- 0.37487 0.40132 0.40393 0.40594 0.40737 Eigenvalues --- 0.40815 0.40861 0.40929 0.41033 0.41892 Eigenvalues --- 0.44643 0.50654 Eigenvectors required to have negative eigenvalues: R4 R9 D42 D1 D45 1 -0.55033 0.44349 0.22088 0.17657 0.17013 R14 D22 D2 R3 R13 1 -0.15730 0.15528 0.15274 0.15122 0.15120 RFO step: Lambda0=7.596984569D-04 Lambda=-5.64872567D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.815 Iteration 1 RMS(Cart)= 0.06247311 RMS(Int)= 0.00227321 Iteration 2 RMS(Cart)= 0.00228915 RMS(Int)= 0.00142886 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00142886 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00142886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00144 0.00000 0.00278 0.00278 2.02478 R2 2.02201 -0.00111 0.00000 0.00066 0.00066 2.02267 R3 2.64826 -0.03926 0.00000 -0.05022 -0.05111 2.59716 R4 4.35637 0.02651 0.00000 -0.03786 -0.03694 4.31943 R5 2.64826 -0.00951 0.00000 -0.02377 -0.02384 2.62442 R6 2.02201 0.00223 0.00000 0.00576 0.00576 2.02776 R7 2.02201 0.00134 0.00000 0.00363 0.00363 2.02564 R8 2.02201 -0.00015 0.00000 -0.00117 -0.00105 2.02096 R9 4.06291 0.02118 0.00000 0.05297 0.05279 4.11570 R10 4.06076 0.01756 0.00000 0.12870 0.12801 4.18877 R11 2.02201 0.00139 0.00000 0.00241 0.00241 2.02442 R12 2.02201 -0.00024 0.00000 0.00113 0.00113 2.02313 R13 2.64826 -0.03224 0.00000 -0.04150 -0.04167 2.60659 R14 2.64826 -0.01860 0.00000 -0.03559 -0.03483 2.61343 R15 2.02201 0.00180 0.00000 0.00545 0.00545 2.02745 R16 2.02201 -0.00528 0.00000 -0.00317 -0.00300 2.01901 R17 2.02201 -0.00139 0.00000 0.00002 0.00002 2.02203 A1 2.09440 -0.00419 0.00000 -0.02605 -0.02663 2.06777 A2 2.09440 0.00511 0.00000 0.03277 0.02649 2.12089 A3 1.43395 0.02225 0.00000 0.13034 0.12835 1.56230 A4 2.09440 -0.00093 0.00000 -0.00671 -0.00829 2.08611 A5 1.70895 -0.01425 0.00000 -0.04714 -0.04608 1.66287 A6 1.56950 0.00421 0.00000 0.04134 0.03953 1.60903 A7 2.09440 0.00261 0.00000 0.01879 0.01545 2.10985 A8 2.09440 -0.00124 0.00000 -0.00231 -0.00206 2.09234 A9 2.09440 -0.00137 0.00000 -0.01648 -0.01601 2.07838 A10 2.09440 -0.00054 0.00000 -0.00140 -0.00370 2.09069 A11 2.09440 0.00544 0.00000 0.02941 0.02726 2.12166 A12 1.51602 0.02125 0.00000 0.10070 0.09903 1.61505 A13 2.09440 -0.00490 0.00000 -0.02802 -0.02864 2.06576 A14 1.70462 -0.00261 0.00000 0.00445 0.00494 1.70956 A15 1.49204 -0.00585 0.00000 -0.00815 -0.00918 1.48286 A16 1.48170 0.00684 0.00000 0.01428 0.01488 1.49659 A17 1.64300 0.00107 0.00000 0.01642 0.01387 1.65686 A18 1.70954 -0.01141 0.00000 -0.03212 -0.03190 1.67765 A19 1.35877 0.02441 0.00000 0.13041 0.13091 1.48968 A20 2.09440 -0.00209 0.00000 -0.01841 -0.01932 2.07507 A21 2.09440 0.00487 0.00000 0.02831 0.02440 2.11880 A22 2.09440 -0.00278 0.00000 -0.00990 -0.01211 2.08228 A23 2.09440 0.00107 0.00000 0.00680 0.00382 2.09822 A24 2.09440 -0.00126 0.00000 -0.00694 -0.00742 2.08697 A25 2.09440 0.00019 0.00000 0.00014 -0.00031 2.09409 A26 1.74132 -0.00277 0.00000 -0.00391 -0.00478 1.73654 A27 1.48068 0.00616 0.00000 0.05060 0.05156 1.53224 A28 1.49100 0.00429 0.00000 0.03497 0.03509 1.52610 A29 2.09440 -0.00069 0.00000 0.00316 0.00241 2.09681 A30 2.09440 0.00149 0.00000 0.01102 0.01015 2.10454 A31 2.09440 -0.00080 0.00000 -0.01418 -0.01667 2.07773 A32 1.49306 -0.00305 0.00000 -0.04385 -0.04436 1.44871 D1 3.14159 -0.00559 0.00000 0.01695 0.01738 -3.12421 D2 0.00000 0.00764 0.00000 0.09474 0.09575 0.09575 D3 0.00000 -0.01921 0.00000 -0.12410 -0.12385 -0.12385 D4 3.14159 -0.00599 0.00000 -0.04631 -0.04549 3.09610 D5 1.72974 -0.03335 0.00000 -0.15515 -0.15504 1.57470 D6 -1.41186 -0.02012 0.00000 -0.07737 -0.07668 -1.48853 D7 0.84878 -0.00194 0.00000 -0.00318 -0.00665 0.84213 D8 -1.26450 0.00190 0.00000 0.01769 0.01569 -1.24881 D9 2.93997 0.00184 0.00000 0.01719 0.01703 2.95700 D10 -1.23459 -0.00066 0.00000 0.00875 0.00752 -1.22707 D11 2.93531 0.00317 0.00000 0.02962 0.02987 2.96517 D12 0.85660 0.00312 0.00000 0.02912 0.03121 0.88780 D13 2.94884 0.00074 0.00000 0.01268 0.01426 2.96311 D14 0.83556 0.00457 0.00000 0.03355 0.03661 0.87217 D15 -1.24315 0.00452 0.00000 0.03306 0.03795 -1.20520 D16 -3.14159 -0.00124 0.00000 0.00984 0.01038 -3.13121 D17 0.00000 0.01298 0.00000 0.11894 0.12028 0.12028 D18 -1.44785 0.00796 0.00000 0.07286 0.07337 -1.37447 D19 0.00000 -0.01446 0.00000 -0.06795 -0.06736 -0.06736 D20 3.14159 -0.00024 0.00000 0.04115 0.04253 -3.09906 D21 1.69375 -0.00527 0.00000 -0.00492 -0.00437 1.68938 D22 -1.83770 -0.01674 0.00000 -0.09677 -0.09560 -1.93330 D23 1.30389 -0.00252 0.00000 0.01233 0.01278 1.31668 D24 -0.37610 0.00376 0.00000 0.01139 0.01156 -0.36454 D25 0.84440 0.00053 0.00000 0.00867 0.00817 0.85257 D26 2.93173 0.00074 0.00000 0.01933 0.01870 2.95043 D27 -1.24447 -0.00162 0.00000 -0.00782 -0.00762 -1.25209 D28 2.93636 0.00258 0.00000 0.01979 0.02020 2.95656 D29 -1.25950 0.00279 0.00000 0.03045 0.03073 -1.22877 D30 0.84749 0.00043 0.00000 0.00330 0.00441 0.85190 D31 -1.25767 -0.00298 0.00000 -0.00944 -0.00982 -1.26749 D32 0.82966 -0.00276 0.00000 0.00121 0.00071 0.83036 D33 2.93664 -0.00513 0.00000 -0.02594 -0.02561 2.91104 D34 0.83005 -0.00209 0.00000 -0.01255 -0.01263 0.81742 D35 1.60988 -0.01630 0.00000 -0.08820 -0.08840 1.52148 D36 -1.53171 -0.00233 0.00000 0.00697 0.00644 -1.52527 D37 3.14159 -0.00189 0.00000 0.00087 0.00212 -3.13947 D38 0.00000 0.01208 0.00000 0.09603 0.09696 0.09696 D39 0.00000 -0.01738 0.00000 -0.12675 -0.12647 -0.12647 D40 -3.14159 -0.00341 0.00000 -0.03159 -0.03163 3.10997 D41 -1.57682 0.01689 0.00000 0.11979 0.12031 -1.45652 D42 3.14159 0.01141 0.00000 0.06246 0.06233 -3.07926 D43 0.00000 0.02056 0.00000 0.16031 0.16053 0.16053 D44 1.56477 0.00291 0.00000 0.02463 0.02508 1.58985 D45 0.00000 -0.00256 0.00000 -0.03271 -0.03290 -0.03290 D46 3.14159 0.00658 0.00000 0.06515 0.06530 -3.07629 D47 -0.37610 0.00282 0.00000 0.01121 0.01059 -0.36552 D48 1.33978 0.00314 0.00000 0.03553 0.03483 1.37461 D49 -1.80181 -0.00601 0.00000 -0.06232 -0.06187 -1.86368 Item Value Threshold Converged? Maximum Force 0.039257 0.000450 NO RMS Force 0.010754 0.000300 NO Maximum Displacement 0.174798 0.001800 NO RMS Displacement 0.062030 0.001200 NO Predicted change in Energy=-3.449767D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.011076 0.317556 0.288892 2 1 0 -1.881141 0.720367 0.767197 3 1 0 -1.065023 -0.669768 -0.120903 4 6 0 0.100087 1.090264 0.049951 5 6 0 1.213076 0.560025 -0.589446 6 1 0 0.142310 2.095645 0.422583 7 1 0 2.073957 1.175959 -0.758353 8 1 0 1.201629 -0.423297 -1.009758 9 6 0 -0.220138 -0.344465 2.328688 10 1 0 -1.137600 -0.802252 2.639051 11 1 0 0.014178 0.637698 2.684536 12 6 0 0.725340 -1.045354 1.609362 13 6 0 1.902614 -0.430875 1.223301 14 1 0 0.505870 -2.041158 1.275767 15 1 0 2.608663 -0.956645 0.617851 16 1 0 2.159224 0.538027 1.597878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071469 0.000000 3 H 1.070351 1.840447 0.000000 4 C 1.374356 2.139283 2.117637 0.000000 5 C 2.403565 3.382361 2.630905 1.388786 0.000000 6 H 2.123623 2.470729 3.066030 1.073046 2.128115 7 H 3.369125 4.263527 3.696789 2.134680 1.071923 8 H 2.670471 3.737513 2.447146 2.151103 1.069446 9 C 2.285744 2.516158 2.611541 2.711759 3.374568 10 H 2.606382 2.524888 2.764085 3.437575 4.219558 11 H 2.625405 2.697269 3.277900 2.674553 3.487455 12 C 2.572218 3.258950 2.517992 2.717272 2.765842 13 C 3.150057 3.981230 3.266623 2.634334 2.177934 14 H 2.972975 3.685442 2.509802 3.387194 3.278004 15 H 3.851534 4.795103 3.758195 3.287142 2.388623 16 H 3.436984 4.128902 3.848213 2.634594 2.383288 6 7 8 9 10 6 H 0.000000 7 H 2.443705 0.000000 8 H 3.085259 1.838961 0.000000 9 C 3.117490 4.135745 3.629443 0.000000 10 H 3.866355 5.076394 4.350794 1.071275 0.000000 11 H 2.694152 4.047950 4.022879 1.070597 1.844483 12 C 3.407967 3.515547 2.733787 1.379349 2.142406 13 C 3.181686 2.556996 2.340510 2.394875 3.374192 14 H 4.239485 4.116598 2.885339 2.124734 2.468689 15 H 3.929059 2.593810 2.216600 3.362119 4.259528 16 H 2.806320 2.442550 2.939540 2.640879 3.708024 11 12 13 14 15 11 H 0.000000 12 C 2.120004 0.000000 13 C 2.615960 1.382968 0.000000 14 H 3.066376 1.072883 2.132288 0.000000 15 H 3.680281 2.130227 1.068414 2.455760 0.000000 16 H 2.406654 2.136176 1.070013 3.080508 1.842957 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303665 1.508053 0.379744 2 1 0 0.063878 2.436029 -0.009896 3 1 0 -0.135438 1.286157 1.413239 4 6 0 -1.114713 0.686571 -0.366059 5 6 0 -1.600384 -0.503688 0.159425 6 1 0 -1.320978 0.926649 -1.391362 7 1 0 -2.223921 -1.135756 -0.441167 8 1 0 -1.451358 -0.764491 1.185821 9 6 0 1.588110 0.466637 -0.369433 10 1 0 2.261104 1.193109 0.039159 11 1 0 1.341826 0.517285 -1.410085 12 6 0 1.154953 -0.610607 0.375231 13 6 0 0.287865 -1.535357 -0.177578 14 1 0 1.423913 -0.680446 1.411503 15 1 0 -0.091671 -2.337457 0.417482 16 1 0 0.059646 -1.510738 -1.222680 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6268184 3.8380216 2.4810909 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 230.9770304070 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Optimizing the Chair and Boat Transition Structures\b)\818 imaginary opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990703 -0.005818 -0.010090 -0.135546 Ang= -15.64 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724585. 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) = -231.586438327 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012847978 0.016321199 0.023698942 2 1 -0.003946935 0.000907589 -0.006795480 3 1 -0.006250279 0.001849751 -0.003131079 4 6 -0.021220406 0.004316496 -0.045562030 5 6 0.001044928 -0.005100365 0.041826565 6 1 -0.000126235 0.000643529 0.000535526 7 1 0.000389291 -0.001193992 -0.005893896 8 1 -0.006188922 0.006801235 -0.015556509 9 6 -0.000011086 -0.013430624 -0.036010158 10 1 0.001004456 0.000290804 0.005093977 11 1 -0.001934642 -0.001547756 0.005864426 12 6 0.018407986 -0.003608276 0.044213357 13 6 -0.013717283 0.004593039 -0.029470913 14 1 0.000094110 -0.000562251 -0.000338981 15 1 0.010754494 -0.003330942 0.010755277 16 1 0.008852544 -0.006949435 0.010770977 ------------------------------------------------------------------- Cartesian Forces: Max 0.045562030 RMS 0.015280492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016708662 RMS 0.005089682 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06666 0.00728 0.01061 0.01407 0.01522 Eigenvalues --- 0.01585 0.01687 0.02252 0.02916 0.03136 Eigenvalues --- 0.03220 0.03706 0.04272 0.04801 0.05234 Eigenvalues --- 0.05825 0.06044 0.06313 0.06440 0.06974 Eigenvalues --- 0.07087 0.07353 0.10357 0.12119 0.13830 Eigenvalues --- 0.14086 0.14927 0.18650 0.29816 0.34848 Eigenvalues --- 0.37469 0.40121 0.40393 0.40593 0.40737 Eigenvalues --- 0.40813 0.40859 0.40929 0.41033 0.41862 Eigenvalues --- 0.44648 0.50736 Eigenvectors required to have negative eigenvalues: R4 R9 D42 D45 D1 1 -0.54475 0.45199 0.21952 0.17317 0.17261 D22 R13 R14 R3 R5 1 0.16260 0.15839 -0.15445 0.15201 -0.14962 RFO step: Lambda0=1.716595293D-04 Lambda=-2.83353603D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.797 Iteration 1 RMS(Cart)= 0.04671128 RMS(Int)= 0.00193366 Iteration 2 RMS(Cart)= 0.00185179 RMS(Int)= 0.00144139 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00144139 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00144139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02478 0.00051 0.00000 0.00154 0.00154 2.02632 R2 2.02267 -0.00019 0.00000 0.00078 0.00078 2.02345 R3 2.59716 -0.00848 0.00000 0.00259 0.00264 2.59980 R4 4.31943 0.00968 0.00000 -0.11944 -0.11947 4.19996 R5 2.62442 -0.00087 0.00000 -0.00632 -0.00671 2.61772 R6 2.02776 0.00078 0.00000 0.00207 0.00207 2.02984 R7 2.02564 0.00056 0.00000 0.00196 0.00196 2.02760 R8 2.02096 0.00005 0.00000 -0.00182 -0.00204 2.01892 R9 4.11570 0.00695 0.00000 -0.04560 -0.04550 4.07020 R10 4.18877 0.01075 0.00000 0.15227 0.15199 4.34076 R11 2.02442 0.00049 0.00000 0.00140 0.00140 2.02582 R12 2.02313 0.00011 0.00000 0.00082 0.00082 2.02395 R13 2.60659 -0.00856 0.00000 -0.00187 -0.00144 2.60516 R14 2.61343 -0.00159 0.00000 -0.00300 -0.00298 2.61045 R15 2.02745 0.00061 0.00000 0.00231 0.00231 2.02977 R16 2.01901 -0.00132 0.00000 0.00182 0.00236 2.02137 R17 2.02203 -0.00040 0.00000 0.00076 0.00076 2.02279 A1 2.06777 -0.00247 0.00000 -0.02076 -0.02236 2.04541 A2 2.12089 0.00238 0.00000 0.00757 0.00186 2.12275 A3 1.56230 0.01109 0.00000 0.10275 0.10232 1.66462 A4 2.08611 -0.00100 0.00000 -0.00434 -0.00596 2.08015 A5 1.66287 -0.00589 0.00000 -0.02274 -0.02257 1.64030 A6 1.60903 0.00253 0.00000 0.04510 0.04443 1.65346 A7 2.10985 0.00122 0.00000 0.00139 -0.00214 2.10771 A8 2.09234 -0.00082 0.00000 -0.00229 -0.00194 2.09040 A9 2.07838 -0.00092 0.00000 -0.00455 -0.00423 2.07415 A10 2.09069 -0.00020 0.00000 -0.00159 -0.00405 2.08664 A11 2.12166 0.00214 0.00000 0.00672 0.00184 2.12350 A12 1.61505 0.01085 0.00000 0.08365 0.08310 1.69815 A13 2.06576 -0.00288 0.00000 -0.01867 -0.02023 2.04553 A14 1.70956 -0.00045 0.00000 0.01393 0.01359 1.72314 A15 1.48286 -0.00187 0.00000 0.02602 0.02613 1.50899 A16 1.49659 0.00238 0.00000 -0.02587 -0.02617 1.47042 A17 1.65686 0.00083 0.00000 0.02752 0.02680 1.68366 A18 1.67765 -0.00463 0.00000 -0.02088 -0.02127 1.65638 A19 1.48968 0.01232 0.00000 0.10770 0.10773 1.59741 A20 2.07507 -0.00199 0.00000 -0.01983 -0.02078 2.05429 A21 2.11880 0.00255 0.00000 0.00772 0.00328 2.12208 A22 2.08228 -0.00164 0.00000 -0.00238 -0.00440 2.07788 A23 2.09822 0.00103 0.00000 0.00192 -0.00123 2.09699 A24 2.08697 -0.00084 0.00000 -0.00547 -0.00554 2.08143 A25 2.09409 -0.00086 0.00000 -0.00378 -0.00400 2.09009 A26 1.73654 -0.00078 0.00000 0.01199 0.01131 1.74786 A27 1.53224 0.00458 0.00000 0.06916 0.06952 1.60176 A28 1.52610 0.00304 0.00000 0.04933 0.05004 1.57614 A29 2.09681 -0.00020 0.00000 -0.00049 -0.00245 2.09436 A30 2.10454 0.00071 0.00000 0.00369 0.00053 2.10508 A31 2.07773 -0.00119 0.00000 -0.01605 -0.02090 2.05683 A32 1.44871 -0.00339 0.00000 -0.06792 -0.06713 1.38157 D1 -3.12421 -0.00202 0.00000 0.01569 0.01538 -3.10883 D2 0.09575 0.00573 0.00000 0.09738 0.09712 0.19287 D3 -0.12385 -0.01126 0.00000 -0.13220 -0.13196 -0.25581 D4 3.09610 -0.00350 0.00000 -0.05052 -0.05021 3.04589 D5 1.57470 -0.01671 0.00000 -0.13296 -0.13328 1.44142 D6 -1.48853 -0.00896 0.00000 -0.05128 -0.05153 -1.54007 D7 0.84213 -0.00144 0.00000 0.01027 0.00746 0.84959 D8 -1.24881 0.00118 0.00000 0.02906 0.02775 -1.22106 D9 2.95700 0.00172 0.00000 0.02241 0.02239 2.97939 D10 -1.22707 0.00016 0.00000 0.02173 0.02034 -1.20673 D11 2.96517 0.00279 0.00000 0.04053 0.04063 3.00581 D12 0.88780 0.00332 0.00000 0.03387 0.03526 0.92307 D13 2.96311 0.00142 0.00000 0.02253 0.02329 2.98640 D14 0.87217 0.00404 0.00000 0.04132 0.04358 0.91575 D15 -1.20520 0.00458 0.00000 0.03467 0.03822 -1.16699 D16 -3.13121 -0.00006 0.00000 0.01527 0.01524 -3.11597 D17 0.12028 0.01025 0.00000 0.16242 0.16228 0.28256 D18 -1.37447 0.00580 0.00000 0.08064 0.08042 -1.29405 D19 -0.06736 -0.00775 0.00000 -0.06567 -0.06565 -0.13302 D20 -3.09906 0.00256 0.00000 0.08148 0.08138 -3.01768 D21 1.68938 -0.00189 0.00000 -0.00030 -0.00047 1.68890 D22 -1.93330 -0.00994 0.00000 -0.10976 -0.10867 -2.04197 D23 1.31668 0.00007 0.00000 0.03434 0.03411 1.35079 D24 -0.36454 0.00149 0.00000 0.00409 0.00493 -0.35961 D25 0.85257 0.00002 0.00000 0.01038 0.00903 0.86160 D26 2.95043 0.00056 0.00000 0.02235 0.02146 2.97189 D27 -1.25209 -0.00118 0.00000 -0.00221 -0.00193 -1.25402 D28 2.95656 0.00180 0.00000 0.02638 0.02595 2.98251 D29 -1.22877 0.00235 0.00000 0.03834 0.03838 -1.19039 D30 0.85190 0.00061 0.00000 0.01379 0.01498 0.86689 D31 -1.26749 -0.00130 0.00000 0.01006 0.00868 -1.25881 D32 0.83036 -0.00076 0.00000 0.02203 0.02111 0.85148 D33 2.91104 -0.00250 0.00000 -0.00253 -0.00228 2.90875 D34 0.81742 -0.00141 0.00000 -0.01288 -0.01348 0.80394 D35 1.52148 -0.00880 0.00000 -0.09090 -0.09122 1.43026 D36 -1.52527 -0.00066 0.00000 -0.00187 -0.00239 -1.52766 D37 -3.13947 -0.00048 0.00000 0.00636 0.00651 -3.13296 D38 0.09696 0.00766 0.00000 0.09539 0.09534 0.19231 D39 -0.12647 -0.01041 0.00000 -0.12699 -0.12691 -0.25338 D40 3.10997 -0.00227 0.00000 -0.03796 -0.03808 3.07188 D41 -1.45652 0.01028 0.00000 0.11539 0.11499 -1.34153 D42 -3.07926 0.00542 0.00000 0.02728 0.02687 -3.05240 D43 0.16053 0.01353 0.00000 0.18140 0.18115 0.34168 D44 1.58985 0.00211 0.00000 0.02590 0.02563 1.61548 D45 -0.03290 -0.00275 0.00000 -0.06220 -0.06249 -0.09539 D46 -3.07629 0.00536 0.00000 0.09191 0.09180 -2.98449 D47 -0.36552 0.00114 0.00000 0.00248 0.00201 -0.36351 D48 1.37461 0.00289 0.00000 0.05662 0.05588 1.43049 D49 -1.86368 -0.00500 0.00000 -0.09405 -0.09304 -1.95672 Item Value Threshold Converged? Maximum Force 0.016709 0.000450 NO RMS Force 0.005090 0.000300 NO Maximum Displacement 0.129319 0.001800 NO RMS Displacement 0.045915 0.001200 NO Predicted change in Energy=-1.794419D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.030373 0.352998 0.324853 2 1 0 -1.920714 0.784163 0.738596 3 1 0 -1.110116 -0.631219 -0.089263 4 6 0 0.069370 1.121648 0.020813 5 6 0 1.196275 0.552118 -0.548923 6 1 0 0.117742 2.140381 0.357897 7 1 0 2.051925 1.165372 -0.756350 8 1 0 1.168452 -0.416014 -0.999870 9 6 0 -0.222886 -0.362136 2.268088 10 1 0 -1.123800 -0.834190 2.606814 11 1 0 -0.003043 0.617190 2.641843 12 6 0 0.771837 -1.075657 1.634113 13 6 0 1.925344 -0.439077 1.218867 14 1 0 0.574303 -2.082235 1.315542 15 1 0 2.659264 -0.975913 0.655527 16 1 0 2.208391 0.504297 1.638052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072284 0.000000 3 H 1.070763 1.829133 0.000000 4 C 1.375754 2.142321 2.115619 0.000000 5 C 2.400228 3.380409 2.632682 1.385236 0.000000 6 H 2.124618 2.477814 3.064205 1.074143 2.123236 7 H 3.365935 4.261695 3.697465 2.129888 1.072961 8 H 2.679759 3.742411 2.463208 2.148065 1.068367 9 C 2.222524 2.556553 2.533118 2.708740 3.284117 10 H 2.574003 2.596994 2.703741 3.454904 4.154909 11 H 2.548263 2.706970 3.200480 2.670116 3.409338 12 C 2.646352 3.392744 2.590232 2.815022 2.755984 13 C 3.187931 4.064374 3.310912 2.704780 2.153855 14 H 3.080067 3.843724 2.629866 3.492299 3.286776 15 H 3.935578 4.907236 3.857688 3.392665 2.434321 16 H 3.498139 4.235193 3.909668 2.751727 2.410296 6 7 8 9 10 6 H 0.000000 7 H 2.435827 0.000000 8 H 3.079396 1.827733 0.000000 9 C 3.166614 4.081087 3.552221 0.000000 10 H 3.930283 5.039281 4.293887 1.072015 0.000000 11 H 2.747928 4.008880 3.962573 1.071028 1.834073 12 C 3.521288 3.517834 2.744140 1.378590 2.144269 13 C 3.265317 2.547894 2.344400 2.392002 3.373394 14 H 4.353851 4.125901 2.913837 2.121696 2.471548 15 H 4.032270 2.635784 2.297030 3.359146 4.259011 16 H 2.947267 2.488908 2.981120 2.656833 3.719347 11 12 13 14 15 11 H 0.000000 12 C 2.117000 0.000000 13 C 2.619014 1.381391 0.000000 14 H 3.062564 1.074108 2.129466 0.000000 15 H 3.683926 2.128370 1.069665 2.450844 0.000000 16 H 2.431210 2.135406 1.070414 3.076427 1.832938 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703955 1.389338 0.357057 2 1 0 -0.696155 2.394967 -0.015023 3 1 0 -0.459517 1.247827 1.389897 4 6 0 -1.318020 0.369665 -0.332790 5 6 0 -1.350744 -0.915541 0.183015 6 1 0 -1.647109 0.531299 -1.342422 7 1 0 -1.814154 -1.701043 -0.382214 8 1 0 -1.141363 -1.112433 1.211995 9 6 0 1.340609 0.887786 -0.355556 10 1 0 1.822234 1.762751 0.033917 11 1 0 1.077514 0.884714 -1.393762 12 6 0 1.331406 -0.301883 0.340946 13 6 0 0.710493 -1.414044 -0.193662 14 1 0 1.656626 -0.313420 1.364570 15 1 0 0.633183 -2.312039 0.382369 16 1 0 0.510010 -1.474546 -1.243391 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5940604 3.8436698 2.4483117 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 230.5100469424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Optimizing the Chair and Boat Transition Structures\b)\818 imaginary opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989818 -0.001828 -0.010984 -0.141901 Ang= -16.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724617. 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) = -231.604431762 A.U. after 12 cycles NFock= 12 Conv=0.70D-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 0.008741288 0.007143652 0.018534813 2 1 -0.001685564 0.000650779 -0.003135766 3 1 -0.004922566 0.001423683 -0.002669267 4 6 -0.010502114 0.000196738 -0.027301533 5 6 0.004070526 -0.002988237 0.028618207 6 1 -0.000589945 0.000156303 0.000305681 7 1 0.000445260 -0.001285866 -0.004127609 8 1 -0.005371161 0.004388191 -0.012147530 9 6 -0.002827866 -0.006407700 -0.024432107 10 1 0.000753701 -0.000077450 0.003268131 11 1 -0.001784468 -0.001369333 0.005213797 12 6 0.009543230 -0.000169123 0.025938944 13 6 -0.009441513 0.005136794 -0.022052380 14 1 0.000355020 -0.000142158 -0.000303004 15 1 0.007870935 -0.002160273 0.007551839 16 1 0.005345236 -0.004496000 0.006737784 ------------------------------------------------------------------- Cartesian Forces: Max 0.028618207 RMS 0.009901610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007978978 RMS 0.002701282 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06609 0.00799 0.01221 0.01430 0.01525 Eigenvalues --- 0.01628 0.01743 0.02244 0.02897 0.03123 Eigenvalues --- 0.03191 0.03699 0.04242 0.04760 0.05201 Eigenvalues --- 0.05785 0.05958 0.06259 0.06339 0.06912 Eigenvalues --- 0.07005 0.07253 0.10299 0.11592 0.13632 Eigenvalues --- 0.13912 0.14865 0.18351 0.29689 0.34805 Eigenvalues --- 0.37405 0.40080 0.40393 0.40592 0.40735 Eigenvalues --- 0.40811 0.40857 0.40927 0.41033 0.41794 Eigenvalues --- 0.44637 0.50720 Eigenvectors required to have negative eigenvalues: R4 R9 D42 D45 D1 1 -0.53981 0.46228 0.21647 0.17399 0.16862 D22 R13 R5 R14 R3 1 0.16571 0.16241 -0.15380 -0.15337 0.15131 RFO step: Lambda0=1.016808273D-04 Lambda=-1.52215680D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.792 Iteration 1 RMS(Cart)= 0.03474503 RMS(Int)= 0.00153789 Iteration 2 RMS(Cart)= 0.00144373 RMS(Int)= 0.00117301 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00117301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02632 0.00045 0.00000 0.00185 0.00185 2.02818 R2 2.02345 0.00009 0.00000 0.00173 0.00173 2.02518 R3 2.59980 -0.00274 0.00000 0.00972 0.01000 2.60979 R4 4.19996 0.00170 0.00000 -0.15019 -0.15044 4.04952 R5 2.61772 0.00057 0.00000 -0.00530 -0.00573 2.61198 R6 2.02984 0.00022 0.00000 0.00117 0.00117 2.03100 R7 2.02760 0.00042 0.00000 0.00159 0.00159 2.02919 R8 2.01892 0.00061 0.00000 0.00146 0.00134 2.02026 R9 4.07020 0.00100 0.00000 -0.05717 -0.05732 4.01287 R10 4.34076 0.00685 0.00000 0.16941 0.16961 4.51037 R11 2.02582 0.00043 0.00000 0.00188 0.00188 2.02770 R12 2.02395 0.00020 0.00000 0.00148 0.00148 2.02543 R13 2.60516 -0.00334 0.00000 0.00516 0.00567 2.61083 R14 2.61045 0.00110 0.00000 0.00035 0.00016 2.61061 R15 2.02977 0.00016 0.00000 0.00144 0.00144 2.03121 R16 2.02137 0.00019 0.00000 0.00416 0.00444 2.02582 R17 2.02279 0.00009 0.00000 0.00171 0.00171 2.02450 A1 2.04541 -0.00148 0.00000 -0.02010 -0.02198 2.02343 A2 2.12275 0.00107 0.00000 -0.00620 -0.00979 2.11296 A3 1.66462 0.00462 0.00000 0.06052 0.06106 1.72568 A4 2.08015 -0.00095 0.00000 -0.00584 -0.00760 2.07256 A5 1.64030 -0.00173 0.00000 0.00586 0.00568 1.64598 A6 1.65346 0.00186 0.00000 0.04666 0.04616 1.69962 A7 2.10771 0.00099 0.00000 0.00053 -0.00236 2.10534 A8 2.09040 -0.00121 0.00000 -0.01023 -0.00992 2.08048 A9 2.07415 -0.00038 0.00000 -0.00095 -0.00103 2.07313 A10 2.08664 0.00052 0.00000 0.00492 0.00324 2.08988 A11 2.12350 -0.00004 0.00000 -0.01425 -0.01861 2.10488 A12 1.69815 0.00463 0.00000 0.05381 0.05359 1.75173 A13 2.04553 -0.00186 0.00000 -0.02030 -0.02219 2.02334 A14 1.72314 0.00008 0.00000 0.01249 0.01222 1.73536 A15 1.50899 0.00054 0.00000 0.04899 0.04986 1.55885 A16 1.47042 -0.00038 0.00000 -0.05100 -0.05142 1.41899 A17 1.68366 0.00106 0.00000 0.03354 0.03384 1.71749 A18 1.65638 -0.00136 0.00000 0.00087 0.00073 1.65711 A19 1.59741 0.00569 0.00000 0.08385 0.08319 1.68059 A20 2.05429 -0.00159 0.00000 -0.02228 -0.02374 2.03055 A21 2.12208 0.00124 0.00000 -0.00482 -0.00885 2.11323 A22 2.07788 -0.00107 0.00000 -0.00352 -0.00596 2.07193 A23 2.09699 0.00110 0.00000 0.00517 0.00272 2.09971 A24 2.08143 -0.00063 0.00000 -0.00690 -0.00678 2.07465 A25 2.09009 -0.00117 0.00000 -0.01015 -0.01024 2.07985 A26 1.74786 0.00001 0.00000 0.01119 0.01051 1.75836 A27 1.60176 0.00261 0.00000 0.05910 0.05908 1.66083 A28 1.57614 0.00221 0.00000 0.04413 0.04513 1.62128 A29 2.09436 0.00013 0.00000 -0.00428 -0.00550 2.08886 A30 2.10508 -0.00019 0.00000 -0.00284 -0.00546 2.09962 A31 2.05683 -0.00115 0.00000 -0.02137 -0.02490 2.03193 A32 1.38157 -0.00208 0.00000 -0.05768 -0.05713 1.32445 D1 -3.10883 -0.00111 0.00000 -0.00108 -0.00178 -3.11062 D2 0.19287 0.00329 0.00000 0.07650 0.07569 0.26855 D3 -0.25581 -0.00690 0.00000 -0.13427 -0.13397 -0.38978 D4 3.04589 -0.00250 0.00000 -0.05668 -0.05650 2.98939 D5 1.44142 -0.00798 0.00000 -0.10163 -0.10229 1.33913 D6 -1.54007 -0.00357 0.00000 -0.02405 -0.02481 -1.56488 D7 0.84959 -0.00075 0.00000 0.02549 0.02379 0.87338 D8 -1.22106 0.00094 0.00000 0.04268 0.04226 -1.17880 D9 2.97939 0.00147 0.00000 0.03666 0.03674 3.01613 D10 -1.20673 0.00041 0.00000 0.03724 0.03622 -1.17051 D11 3.00581 0.00209 0.00000 0.05443 0.05469 3.06049 D12 0.92307 0.00263 0.00000 0.04840 0.04917 0.97224 D13 2.98640 0.00137 0.00000 0.03640 0.03635 3.02275 D14 0.91575 0.00305 0.00000 0.05359 0.05482 0.97057 D15 -1.16699 0.00359 0.00000 0.04756 0.04931 -1.11768 D16 -3.11597 0.00031 0.00000 0.01640 0.01624 -3.09973 D17 0.28256 0.00690 0.00000 0.15509 0.15437 0.43693 D18 -1.29405 0.00341 0.00000 0.06581 0.06596 -1.22809 D19 -0.13302 -0.00413 0.00000 -0.06132 -0.06171 -0.19473 D20 -3.01768 0.00246 0.00000 0.07737 0.07642 -2.94126 D21 1.68890 -0.00103 0.00000 -0.01191 -0.01199 1.67691 D22 -2.04197 -0.00519 0.00000 -0.08963 -0.08799 -2.12996 D23 1.35079 0.00093 0.00000 0.04242 0.04155 1.39234 D24 -0.35961 0.00059 0.00000 0.00357 0.00386 -0.35575 D25 0.86160 -0.00072 0.00000 0.00842 0.00748 0.86909 D26 2.97189 0.00001 0.00000 0.01905 0.01862 2.99051 D27 -1.25402 -0.00100 0.00000 0.00066 0.00104 -1.25298 D28 2.98251 0.00104 0.00000 0.03050 0.02971 3.01223 D29 -1.19039 0.00177 0.00000 0.04114 0.04086 -1.14953 D30 0.86689 0.00076 0.00000 0.02275 0.02328 0.89016 D31 -1.25881 -0.00077 0.00000 0.01697 0.01568 -1.24313 D32 0.85148 -0.00004 0.00000 0.02760 0.02682 0.87830 D33 2.90875 -0.00105 0.00000 0.00922 0.00924 2.91799 D34 0.80394 -0.00101 0.00000 -0.01194 -0.01252 0.79141 D35 1.43026 -0.00500 0.00000 -0.08003 -0.08050 1.34976 D36 -1.52766 -0.00052 0.00000 -0.00538 -0.00578 -1.53344 D37 -3.13296 -0.00004 0.00000 0.01144 0.01079 -3.12217 D38 0.19231 0.00445 0.00000 0.08610 0.08551 0.27781 D39 -0.25338 -0.00654 0.00000 -0.12784 -0.12761 -0.38099 D40 3.07188 -0.00206 0.00000 -0.05318 -0.05289 3.01899 D41 -1.34153 0.00526 0.00000 0.08943 0.08884 -1.25269 D42 -3.05240 0.00213 0.00000 0.01376 0.01373 -3.03867 D43 0.34168 0.00785 0.00000 0.14804 0.14765 0.48933 D44 1.61548 0.00081 0.00000 0.01475 0.01427 1.62975 D45 -0.09539 -0.00232 0.00000 -0.06091 -0.06085 -0.15623 D46 -2.98449 0.00340 0.00000 0.07336 0.07308 -2.91142 D47 -0.36351 0.00033 0.00000 0.00002 0.00012 -0.36339 D48 1.43049 0.00193 0.00000 0.04778 0.04716 1.47765 D49 -1.95672 -0.00350 0.00000 -0.08028 -0.07907 -2.03579 Item Value Threshold Converged? Maximum Force 0.007979 0.000450 NO RMS Force 0.002701 0.000300 NO Maximum Displacement 0.106545 0.001800 NO RMS Displacement 0.034209 0.001200 NO Predicted change in Energy=-9.348578D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.033996 0.372156 0.365873 2 1 0 -1.928566 0.829590 0.743231 3 1 0 -1.152223 -0.600407 -0.068456 4 6 0 0.056273 1.135855 -0.002037 5 6 0 1.190364 0.540131 -0.521107 6 1 0 0.109740 2.161053 0.316112 7 1 0 2.044181 1.143344 -0.766429 8 1 0 1.131063 -0.407713 -1.012017 9 6 0 -0.238981 -0.371434 2.211706 10 1 0 -1.119199 -0.867359 2.573127 11 1 0 -0.036687 0.597737 2.622268 12 6 0 0.802582 -1.085436 1.651221 13 6 0 1.938197 -0.432849 1.211923 14 1 0 0.629131 -2.100311 1.342541 15 1 0 2.698990 -0.982005 0.693424 16 1 0 2.241104 0.489373 1.665218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073266 0.000000 3 H 1.071680 1.818360 0.000000 4 C 1.381043 2.142150 2.116478 0.000000 5 C 2.400568 3.377878 2.644510 1.382202 0.000000 6 H 2.123855 2.471824 3.060409 1.074760 2.120394 7 H 3.369275 4.261482 3.707403 2.129820 1.073803 8 H 2.682212 3.738067 2.478071 2.134909 1.069073 9 C 2.142913 2.540388 2.466897 2.694393 3.215936 10 H 2.532909 2.623591 2.655242 3.467863 4.109671 11 H 2.477263 2.676516 3.149597 2.680521 3.374875 12 C 2.673894 3.457012 2.648358 2.867817 2.740776 13 C 3.193394 4.094542 3.349349 2.734259 2.123520 14 H 3.135756 3.935137 2.722838 3.550891 3.280259 15 H 3.984499 4.969772 3.944354 3.457305 2.463319 16 H 3.525382 4.283918 3.963321 2.823326 2.426241 6 7 8 9 10 6 H 0.000000 7 H 2.439199 0.000000 8 H 3.066853 1.816555 0.000000 9 C 3.182511 4.046810 3.502960 0.000000 10 H 3.971862 5.020213 4.257724 1.073010 0.000000 11 H 2.789938 4.013847 3.947480 1.071809 1.822294 12 C 3.578021 3.514834 2.767678 1.381592 2.142594 13 C 3.297585 2.531699 2.366011 2.396548 3.374810 14 H 4.413904 4.119638 2.942918 2.120869 2.468030 15 H 4.089670 2.660274 2.386784 3.362983 4.257347 16 H 3.026106 2.525740 3.033898 2.681504 3.735861 11 12 13 14 15 11 H 0.000000 12 C 2.116690 0.000000 13 C 2.636541 1.381475 0.000000 14 H 3.059490 1.074867 2.123945 0.000000 15 H 3.701345 2.127073 1.072017 2.440549 0.000000 16 H 2.473059 2.132971 1.071318 3.067416 1.821812 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.932824 1.249105 0.329731 2 1 0 -1.167056 2.228366 -0.041863 3 1 0 -0.682647 1.190067 1.370127 4 6 0 -1.397819 0.115252 -0.307007 5 6 0 -1.121227 -1.140535 0.199925 6 1 0 -1.783432 0.196227 -1.306934 7 1 0 -1.456833 -2.013652 -0.327415 8 1 0 -0.913128 -1.273830 1.240043 9 6 0 1.101265 1.122075 -0.332405 10 1 0 1.449658 2.062188 0.049903 11 1 0 0.857236 1.093949 -1.375685 12 6 0 1.396596 -0.063607 0.312370 13 6 0 0.959214 -1.266941 -0.206434 14 1 0 1.751911 -0.028475 1.326203 15 1 0 1.111168 -2.171123 0.349071 16 1 0 0.801886 -1.375808 -1.260530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6020824 3.8734627 2.4400268 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 230.6312618667 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Optimizing the Chair and Boat Transition Structures\b)\818 imaginary opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995444 0.000870 -0.006839 -0.095098 Ang= 10.94 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724603. 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) = -231.613751412 A.U. after 12 cycles NFock= 12 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 0.005874985 0.000666241 0.012643820 2 1 -0.000579068 0.000585804 -0.000839319 3 1 -0.003762373 0.000991130 -0.002008019 4 6 -0.004049695 0.000164126 -0.013315238 5 6 0.003455542 -0.002047282 0.014535855 6 1 -0.000369281 0.000099749 0.000309346 7 1 0.000217677 -0.000625810 -0.002199320 8 1 -0.002988280 0.001944134 -0.007452859 9 6 -0.003958766 -0.000669998 -0.014573358 10 1 0.000242967 -0.000288230 0.001587043 11 1 -0.001411694 -0.001058224 0.004202908 12 6 0.005627081 0.000335747 0.012008759 13 6 -0.005450547 0.002894802 -0.012585845 14 1 0.000096543 -0.000071120 -0.000206505 15 1 0.004712194 -0.001022924 0.004806603 16 1 0.002342715 -0.001898145 0.003086126 ------------------------------------------------------------------- Cartesian Forces: Max 0.014573358 RMS 0.005400124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003889330 RMS 0.001349874 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06584 0.00789 0.01234 0.01418 0.01523 Eigenvalues --- 0.01622 0.01690 0.02219 0.02873 0.03118 Eigenvalues --- 0.03165 0.03679 0.04203 0.04700 0.05145 Eigenvalues --- 0.05731 0.05854 0.06206 0.06266 0.06839 Eigenvalues --- 0.06899 0.07138 0.10226 0.11452 0.13366 Eigenvalues --- 0.13662 0.14802 0.18005 0.29566 0.34773 Eigenvalues --- 0.37264 0.40013 0.40391 0.40591 0.40733 Eigenvalues --- 0.40809 0.40853 0.40925 0.41033 0.41718 Eigenvalues --- 0.44623 0.50711 Eigenvectors required to have negative eigenvalues: R4 R9 D42 D45 R13 1 -0.54876 0.46331 0.21219 0.16775 0.16578 D1 D22 R5 R14 R3 1 0.16497 0.15902 -0.15590 -0.15283 0.15229 RFO step: Lambda0=1.694793027D-06 Lambda=-7.10255487D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.875 Iteration 1 RMS(Cart)= 0.03348378 RMS(Int)= 0.00143212 Iteration 2 RMS(Cart)= 0.00130120 RMS(Int)= 0.00089273 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00089273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02818 0.00044 0.00000 0.00257 0.00257 2.03075 R2 2.02518 0.00033 0.00000 0.00295 0.00295 2.02813 R3 2.60979 0.00049 0.00000 0.00877 0.00899 2.61878 R4 4.04952 -0.00255 0.00000 -0.14926 -0.14947 3.90005 R5 2.61198 0.00135 0.00000 0.00536 0.00520 2.61719 R6 2.03100 0.00017 0.00000 0.00106 0.00106 2.03206 R7 2.02919 0.00032 0.00000 0.00201 0.00201 2.03120 R8 2.02026 0.00107 0.00000 0.00483 0.00489 2.02515 R9 4.01287 -0.00084 0.00000 -0.08767 -0.08764 3.92524 R10 4.51037 0.00384 0.00000 0.17006 0.17011 4.68048 R11 2.02770 0.00047 0.00000 0.00287 0.00287 2.03057 R12 2.02543 0.00039 0.00000 0.00261 0.00261 2.02803 R13 2.61083 0.00038 0.00000 0.00606 0.00625 2.61708 R14 2.61061 0.00117 0.00000 0.00655 0.00636 2.61697 R15 2.03121 0.00011 0.00000 0.00136 0.00136 2.03257 R16 2.02582 0.00045 0.00000 0.00339 0.00347 2.02929 R17 2.02450 0.00033 0.00000 0.00261 0.00261 2.02711 A1 2.02343 -0.00093 0.00000 -0.02132 -0.02264 2.00078 A2 2.11296 0.00048 0.00000 -0.01307 -0.01458 2.09838 A3 1.72568 0.00111 0.00000 0.02107 0.02174 1.74742 A4 2.07256 -0.00068 0.00000 -0.00418 -0.00619 2.06637 A5 1.64598 0.00036 0.00000 0.02811 0.02789 1.67387 A6 1.69962 0.00125 0.00000 0.04512 0.04464 1.74426 A7 2.10534 0.00060 0.00000 -0.00207 -0.00428 2.10107 A8 2.08048 -0.00084 0.00000 -0.00974 -0.00985 2.07063 A9 2.07313 -0.00019 0.00000 -0.00417 -0.00460 2.06853 A10 2.08988 0.00025 0.00000 -0.00213 -0.00329 2.08659 A11 2.10488 -0.00013 0.00000 -0.01529 -0.01851 2.08638 A12 1.75173 0.00111 0.00000 0.03044 0.03027 1.78201 A13 2.02334 -0.00110 0.00000 -0.02301 -0.02491 1.99843 A14 1.73536 0.00032 0.00000 0.01325 0.01346 1.74882 A15 1.55885 0.00103 0.00000 0.06104 0.06172 1.62057 A16 1.41899 -0.00107 0.00000 -0.06452 -0.06461 1.35439 A17 1.71749 0.00070 0.00000 0.02777 0.02842 1.74591 A18 1.65711 0.00034 0.00000 0.02093 0.02089 1.67799 A19 1.68059 0.00209 0.00000 0.05851 0.05767 1.73826 A20 2.03055 -0.00117 0.00000 -0.02563 -0.02719 2.00336 A21 2.11323 0.00059 0.00000 -0.01291 -0.01528 2.09796 A22 2.07193 -0.00067 0.00000 -0.00346 -0.00579 2.06613 A23 2.09971 0.00075 0.00000 0.00481 0.00294 2.10265 A24 2.07465 -0.00040 0.00000 -0.00675 -0.00656 2.06809 A25 2.07985 -0.00079 0.00000 -0.01151 -0.01145 2.06840 A26 1.75836 0.00021 0.00000 0.00998 0.00937 1.76773 A27 1.66083 0.00128 0.00000 0.06177 0.06195 1.72279 A28 1.62128 0.00105 0.00000 0.03816 0.03906 1.66033 A29 2.08886 0.00020 0.00000 -0.00816 -0.00956 2.07930 A30 2.09962 -0.00034 0.00000 -0.00856 -0.01063 2.08899 A31 2.03193 -0.00082 0.00000 -0.02444 -0.02756 2.00437 A32 1.32445 -0.00099 0.00000 -0.05998 -0.05980 1.26465 D1 -3.11062 -0.00060 0.00000 -0.02985 -0.03044 -3.14106 D2 0.26855 0.00154 0.00000 0.04783 0.04715 0.31570 D3 -0.38978 -0.00389 0.00000 -0.13880 -0.13848 -0.52826 D4 2.98939 -0.00175 0.00000 -0.06112 -0.06089 2.92850 D5 1.33913 -0.00290 0.00000 -0.08107 -0.08147 1.25766 D6 -1.56488 -0.00076 0.00000 -0.00339 -0.00388 -1.56876 D7 0.87338 -0.00015 0.00000 0.04721 0.04652 0.91990 D8 -1.17880 0.00086 0.00000 0.06421 0.06426 -1.11454 D9 3.01613 0.00114 0.00000 0.05455 0.05460 3.07073 D10 -1.17051 0.00055 0.00000 0.05959 0.05937 -1.11114 D11 3.06049 0.00156 0.00000 0.07659 0.07711 3.13760 D12 0.97224 0.00184 0.00000 0.06693 0.06745 1.03969 D13 3.02275 0.00098 0.00000 0.05120 0.05087 3.07362 D14 0.97057 0.00198 0.00000 0.06820 0.06861 1.03918 D15 -1.11768 0.00227 0.00000 0.05854 0.05895 -1.05873 D16 -3.09973 0.00045 0.00000 0.00953 0.00951 -3.09022 D17 0.43693 0.00352 0.00000 0.13204 0.13148 0.56841 D18 -1.22809 0.00165 0.00000 0.04469 0.04472 -1.18337 D19 -0.19473 -0.00178 0.00000 -0.06858 -0.06869 -0.26342 D20 -2.94126 0.00129 0.00000 0.05394 0.05327 -2.88798 D21 1.67691 -0.00057 0.00000 -0.03341 -0.03348 1.64343 D22 -2.12996 -0.00172 0.00000 -0.06846 -0.06727 -2.19723 D23 1.39234 0.00096 0.00000 0.04515 0.04421 1.43654 D24 -0.35575 0.00018 0.00000 0.00209 0.00219 -0.35356 D25 0.86909 -0.00031 0.00000 0.02048 0.01992 0.88901 D26 2.99051 0.00030 0.00000 0.03138 0.03122 3.02173 D27 -1.25298 -0.00027 0.00000 0.01787 0.01845 -1.23452 D28 3.01223 0.00041 0.00000 0.03211 0.03128 3.04351 D29 -1.14953 0.00102 0.00000 0.04301 0.04258 -1.10695 D30 0.89016 0.00046 0.00000 0.02951 0.02981 0.91997 D31 -1.24313 -0.00050 0.00000 0.02057 0.01969 -1.22344 D32 0.87830 0.00011 0.00000 0.03147 0.03099 0.90929 D33 2.91799 -0.00045 0.00000 0.01797 0.01822 2.93621 D34 0.79141 -0.00067 0.00000 -0.01350 -0.01388 0.77754 D35 1.34976 -0.00237 0.00000 -0.07098 -0.07129 1.27847 D36 -1.53344 -0.00032 0.00000 -0.01046 -0.01062 -1.54406 D37 -3.12217 -0.00002 0.00000 -0.00323 -0.00406 -3.12623 D38 0.27781 0.00203 0.00000 0.05729 0.05661 0.33442 D39 -0.38099 -0.00382 0.00000 -0.12803 -0.12769 -0.50868 D40 3.01899 -0.00177 0.00000 -0.06751 -0.06701 2.95198 D41 -1.25269 0.00209 0.00000 0.05314 0.05284 -1.19985 D42 -3.03867 0.00037 0.00000 -0.02427 -0.02408 -3.06275 D43 0.48933 0.00338 0.00000 0.10247 0.10212 0.59145 D44 1.62975 0.00010 0.00000 -0.00685 -0.00712 1.62263 D45 -0.15623 -0.00163 0.00000 -0.08426 -0.08404 -0.24027 D46 -2.91142 0.00139 0.00000 0.04248 0.04215 -2.86926 D47 -0.36339 -0.00001 0.00000 -0.00251 -0.00233 -0.36572 D48 1.47765 0.00108 0.00000 0.04527 0.04472 1.52237 D49 -2.03579 -0.00173 0.00000 -0.07343 -0.07216 -2.10795 Item Value Threshold Converged? Maximum Force 0.003889 0.000450 NO RMS Force 0.001350 0.000300 NO Maximum Displacement 0.098126 0.001800 NO RMS Displacement 0.033118 0.001200 NO Predicted change in Energy=-4.411822D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.028241 0.383657 0.406624 2 1 0 -1.910729 0.869090 0.781315 3 1 0 -1.204149 -0.567246 -0.058867 4 6 0 0.053976 1.136417 -0.020690 5 6 0 1.192643 0.514141 -0.504746 6 1 0 0.123481 2.162872 0.292153 7 1 0 2.042005 1.108818 -0.788080 8 1 0 1.103450 -0.413708 -1.033520 9 6 0 -0.260090 -0.378966 2.163808 10 1 0 -1.121646 -0.905068 2.531983 11 1 0 -0.078697 0.569920 2.631189 12 6 0 0.821155 -1.080860 1.657644 13 6 0 1.941753 -0.409157 1.198454 14 1 0 0.672565 -2.101055 1.351023 15 1 0 2.737051 -0.969134 0.743387 16 1 0 2.247442 0.502005 1.674920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074627 0.000000 3 H 1.073239 1.807823 0.000000 4 C 1.385798 2.138864 2.118207 0.000000 5 C 2.404152 3.377996 2.666987 1.384956 0.000000 6 H 2.122539 2.459911 3.056037 1.075320 2.120489 7 H 3.373364 4.259645 3.725381 2.131176 1.074865 8 H 2.693309 3.744926 2.509688 2.128405 1.071663 9 C 2.063818 2.488682 2.422186 2.677135 3.166899 10 H 2.487305 2.614408 2.614084 3.473598 4.073305 11 H 2.425906 2.620664 3.129887 2.714955 3.384303 12 C 2.670230 3.468927 2.704084 2.884733 2.712556 13 C 3.174337 4.080385 3.391541 2.727419 2.077146 14 H 3.155697 3.977403 2.804000 3.570080 3.248631 15 H 4.015081 4.998236 4.042052 3.495147 2.478535 16 H 3.514638 4.268918 4.007842 2.844093 2.421506 6 7 8 9 10 6 H 0.000000 7 H 2.441038 0.000000 8 H 3.058842 1.805329 0.000000 9 C 3.179805 4.028248 3.476112 0.000000 10 H 3.997429 5.008717 4.231466 1.074530 0.000000 11 H 2.837157 4.059457 3.974304 1.073188 1.809192 12 C 3.587912 3.502390 2.786960 1.384900 2.137720 13 C 3.277626 2.502123 2.384215 2.404357 3.377668 14 H 4.427614 4.093215 2.952769 2.120390 2.458505 15 H 4.104123 2.673269 2.476803 3.368790 4.253554 16 H 3.030137 2.544955 3.079431 2.702376 3.750355 11 12 13 14 15 11 H 0.000000 12 C 2.117215 0.000000 13 C 2.663370 1.384839 0.000000 14 H 3.055704 1.075589 2.120526 0.000000 15 H 3.723026 2.125795 1.073852 2.431577 0.000000 16 H 2.515946 2.130740 1.072699 3.059586 1.808791 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 -1.012755 1.174705 0.299240 2 1 0 -1.350033 2.115633 -0.095375 3 1 0 -0.807386 1.179141 1.352637 4 6 0 -1.417062 -0.013453 -0.288344 5 6 0 -0.984836 -1.227912 0.217988 6 1 0 -1.813127 0.014415 -1.287678 7 1 0 -1.267901 -2.139369 -0.276436 8 1 0 -0.809096 -1.329195 1.270280 9 6 0 0.961085 1.215888 -0.302096 10 1 0 1.257053 2.170609 0.092273 11 1 0 0.760162 1.207286 -1.356273 12 6 0 1.407946 0.047634 0.292418 13 6 0 1.044707 -1.185684 -0.222134 14 1 0 1.777728 0.094258 1.301368 15 1 0 1.342317 -2.077142 0.297374 16 1 0 0.915772 -1.302702 -1.280607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6045152 3.9477349 2.4530412 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 231.1800380159 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Optimizing the Chair and Boat Transition Structures\b)\818 imaginary opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999028 0.000654 -0.003475 -0.043940 Ang= 5.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724606. 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) = -231.618127130 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001766989 -0.002236601 0.006416289 2 1 -0.000057145 0.000706771 -0.000216740 3 1 -0.002103581 0.000364197 -0.000516155 4 6 0.001801884 0.000434999 -0.003848891 5 6 0.000798683 -0.000661180 0.003519874 6 1 -0.000182418 0.000136155 0.000111726 7 1 0.000122614 0.000033010 -0.000488065 8 1 -0.001196281 0.000327676 -0.002730829 9 6 -0.003595643 0.002240472 -0.005709707 10 1 -0.000083043 -0.000467540 0.000017705 11 1 -0.001061631 -0.000416772 0.002109910 12 6 0.004520130 -0.000550308 0.002667755 13 6 -0.002861804 0.000299928 -0.003440023 14 1 -0.000039098 -0.000062934 0.000130273 15 1 0.002021807 -0.000184468 0.001325494 16 1 0.000148537 0.000036594 0.000651384 ------------------------------------------------------------------- Cartesian Forces: Max 0.006416289 RMS 0.002074335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003171018 RMS 0.000689854 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06547 0.00735 0.01209 0.01423 0.01535 Eigenvalues --- 0.01626 0.01716 0.02187 0.02838 0.03095 Eigenvalues --- 0.03137 0.03622 0.04156 0.04628 0.05083 Eigenvalues --- 0.05652 0.05752 0.06164 0.06213 0.06736 Eigenvalues --- 0.06808 0.07032 0.10142 0.11343 0.13081 Eigenvalues --- 0.13352 0.14688 0.17692 0.29474 0.34740 Eigenvalues --- 0.37006 0.39912 0.40390 0.40590 0.40730 Eigenvalues --- 0.40807 0.40850 0.40923 0.41032 0.41639 Eigenvalues --- 0.44606 0.50671 Eigenvectors required to have negative eigenvalues: R4 R9 D42 R13 D1 1 0.56950 -0.45479 -0.20487 -0.16835 -0.15862 R5 R3 D45 R14 D22 1 0.15646 -0.15403 -0.15378 0.15225 -0.14674 RFO step: Lambda0=1.152080080D-04 Lambda=-1.93668478D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03480116 RMS(Int)= 0.00090755 Iteration 2 RMS(Cart)= 0.00087295 RMS(Int)= 0.00036197 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00036197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03075 0.00029 0.00000 0.00267 0.00267 2.03343 R2 2.02813 0.00025 0.00000 0.00215 0.00215 2.03028 R3 2.61878 0.00231 0.00000 0.00427 0.00440 2.62318 R4 3.90005 -0.00317 0.00000 -0.07613 -0.07627 3.82379 R5 2.61719 -0.00004 0.00000 0.00872 0.00856 2.62574 R6 2.03206 0.00015 0.00000 0.00124 0.00124 2.03330 R7 2.03120 0.00024 0.00000 0.00178 0.00178 2.03299 R8 2.02515 0.00082 0.00000 0.00440 0.00457 2.02972 R9 3.92524 -0.00068 0.00000 -0.09859 -0.09853 3.82671 R10 4.68048 0.00133 0.00000 0.10941 0.10942 4.78990 R11 2.03057 0.00030 0.00000 0.00279 0.00279 2.03336 R12 2.02803 0.00037 0.00000 0.00221 0.00221 2.03024 R13 2.61708 0.00256 0.00000 0.00493 0.00510 2.62219 R14 2.61697 -0.00006 0.00000 0.00975 0.00962 2.62659 R15 2.03257 0.00003 0.00000 0.00069 0.00069 2.03326 R16 2.02929 0.00072 0.00000 0.00334 0.00328 2.03256 R17 2.02711 0.00036 0.00000 0.00255 0.00255 2.02966 A1 2.00078 -0.00044 0.00000 -0.01226 -0.01243 1.98836 A2 2.09838 0.00016 0.00000 -0.01765 -0.01783 2.08055 A3 1.74742 0.00005 0.00000 0.00420 0.00484 1.75226 A4 2.06637 -0.00024 0.00000 0.01158 0.01135 2.07772 A5 1.67387 0.00062 0.00000 0.01031 0.00996 1.68383 A6 1.74426 0.00036 0.00000 0.02174 0.02115 1.76541 A7 2.10107 0.00055 0.00000 0.00466 0.00400 2.10507 A8 2.07063 -0.00057 0.00000 -0.01109 -0.01098 2.05965 A9 2.06853 -0.00010 0.00000 -0.00408 -0.00421 2.06432 A10 2.08659 -0.00018 0.00000 -0.00657 -0.00682 2.07977 A11 2.08638 0.00024 0.00000 -0.01309 -0.01428 2.07209 A12 1.78201 -0.00040 0.00000 0.00459 0.00424 1.78624 A13 1.99843 -0.00030 0.00000 -0.01335 -0.01433 1.98410 A14 1.74882 0.00031 0.00000 0.00721 0.00742 1.75625 A15 1.62057 0.00061 0.00000 0.05603 0.05647 1.67703 A16 1.35439 -0.00068 0.00000 -0.06344 -0.06325 1.29114 A17 1.74591 0.00008 0.00000 0.00852 0.00911 1.75502 A18 1.67799 0.00037 0.00000 0.00686 0.00659 1.68459 A19 1.73826 0.00052 0.00000 0.02894 0.02827 1.76653 A20 2.00336 -0.00051 0.00000 -0.01751 -0.01774 1.98562 A21 2.09796 0.00032 0.00000 -0.01431 -0.01469 2.08327 A22 2.06613 -0.00030 0.00000 0.00926 0.00896 2.07509 A23 2.10265 -0.00003 0.00000 0.00092 0.00036 2.10301 A24 2.06809 -0.00007 0.00000 -0.00517 -0.00510 2.06300 A25 2.06840 -0.00007 0.00000 -0.00520 -0.00528 2.06312 A26 1.76773 0.00046 0.00000 0.01033 0.00978 1.77751 A27 1.72279 0.00016 0.00000 0.03686 0.03689 1.75968 A28 1.66033 -0.00008 0.00000 0.02557 0.02620 1.68654 A29 2.07930 0.00007 0.00000 -0.00535 -0.00588 2.07342 A30 2.08899 -0.00016 0.00000 -0.01415 -0.01502 2.07397 A31 2.00437 -0.00019 0.00000 -0.01621 -0.01758 1.98679 A32 1.26465 -0.00021 0.00000 -0.04302 -0.04314 1.22151 D1 -3.14106 0.00014 0.00000 -0.03293 -0.03331 3.10882 D2 0.31570 0.00056 0.00000 0.00527 0.00497 0.32067 D3 -0.52826 -0.00109 0.00000 -0.07442 -0.07457 -0.60283 D4 2.92850 -0.00066 0.00000 -0.03622 -0.03629 2.89221 D5 1.25766 -0.00022 0.00000 -0.04600 -0.04634 1.21132 D6 -1.56876 0.00020 0.00000 -0.00780 -0.00806 -1.57682 D7 0.91990 0.00031 0.00000 0.07350 0.07335 0.99325 D8 -1.11454 0.00074 0.00000 0.08815 0.08814 -1.02639 D9 3.07073 0.00084 0.00000 0.07031 0.07022 3.14095 D10 -1.11114 0.00061 0.00000 0.08276 0.08270 -1.02845 D11 3.13760 0.00103 0.00000 0.09741 0.09749 -3.04809 D12 1.03969 0.00113 0.00000 0.07958 0.07956 1.11925 D13 3.07362 0.00061 0.00000 0.06320 0.06302 3.13664 D14 1.03918 0.00104 0.00000 0.07785 0.07781 1.11700 D15 -1.05873 0.00114 0.00000 0.06001 0.05989 -0.99885 D16 -3.09022 0.00036 0.00000 -0.00651 -0.00636 -3.09657 D17 0.56841 0.00097 0.00000 0.06813 0.06786 0.63627 D18 -1.18337 0.00040 0.00000 0.00264 0.00266 -1.18070 D19 -0.26342 -0.00014 0.00000 -0.04591 -0.04593 -0.30935 D20 -2.88798 0.00046 0.00000 0.02873 0.02829 -2.85969 D21 1.64343 -0.00011 0.00000 -0.03676 -0.03691 1.60652 D22 -2.19723 -0.00009 0.00000 -0.04324 -0.04267 -2.23990 D23 1.43654 0.00046 0.00000 0.02587 0.02553 1.46207 D24 -0.35356 -0.00014 0.00000 -0.00688 -0.00707 -0.36064 D25 0.88901 0.00031 0.00000 0.03442 0.03425 0.92326 D26 3.02173 0.00057 0.00000 0.04414 0.04419 3.06593 D27 -1.23452 0.00039 0.00000 0.03944 0.03967 -1.19485 D28 3.04351 0.00009 0.00000 0.03166 0.03120 3.07471 D29 -1.10695 0.00035 0.00000 0.04137 0.04115 -1.06581 D30 0.91997 0.00017 0.00000 0.03667 0.03663 0.95660 D31 -1.22344 -0.00004 0.00000 0.03148 0.03132 -1.19212 D32 0.90929 0.00022 0.00000 0.04119 0.04126 0.95055 D33 2.93621 0.00004 0.00000 0.03649 0.03674 2.97295 D34 0.77754 -0.00012 0.00000 0.00265 0.00215 0.77969 D35 1.27847 -0.00081 0.00000 -0.05428 -0.05453 1.22394 D36 -1.54406 -0.00017 0.00000 -0.02009 -0.02020 -1.56426 D37 -3.12623 -0.00026 0.00000 -0.02991 -0.03033 3.12662 D38 0.33442 0.00038 0.00000 0.00429 0.00400 0.33842 D39 -0.50868 -0.00146 0.00000 -0.08211 -0.08223 -0.59091 D40 2.95198 -0.00083 0.00000 -0.04792 -0.04791 2.90407 D41 -1.19985 0.00063 0.00000 0.01188 0.01177 -1.18807 D42 -3.06275 0.00012 0.00000 -0.03715 -0.03688 -3.09963 D43 0.59145 0.00077 0.00000 0.04432 0.04408 0.63552 D44 1.62263 -0.00001 0.00000 -0.02231 -0.02252 1.60010 D45 -0.24027 -0.00051 0.00000 -0.07134 -0.07117 -0.31145 D46 -2.86926 0.00014 0.00000 0.01012 0.00978 -2.85948 D47 -0.36572 -0.00013 0.00000 -0.00830 -0.00782 -0.37354 D48 1.52237 0.00054 0.00000 0.02568 0.02556 1.54793 D49 -2.10795 -0.00007 0.00000 -0.05159 -0.05102 -2.15897 Item Value Threshold Converged? Maximum Force 0.003171 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.108301 0.001800 NO RMS Displacement 0.034631 0.001200 NO Predicted change in Energy=-1.061400D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.023691 0.396568 0.432103 2 1 0 -1.880230 0.919828 0.819928 3 1 0 -1.261460 -0.538926 -0.039709 4 6 0 0.064621 1.125594 -0.027240 5 6 0 1.201188 0.479563 -0.497902 6 1 0 0.153899 2.151322 0.285227 7 1 0 2.047016 1.066951 -0.809215 8 1 0 1.084158 -0.434472 -1.049717 9 6 0 -0.274340 -0.392220 2.138174 10 1 0 -1.125508 -0.949822 2.488003 11 1 0 -0.127937 0.540969 2.650004 12 6 0 0.834163 -1.073719 1.656283 13 6 0 1.939338 -0.376848 1.182081 14 1 0 0.707830 -2.097012 1.348737 15 1 0 2.767753 -0.931709 0.778667 16 1 0 2.225171 0.535658 1.671172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076043 0.000000 3 H 1.074379 1.802724 0.000000 4 C 1.388127 2.131309 2.128209 0.000000 5 C 2.412857 3.380184 2.704051 1.389483 0.000000 6 H 2.118361 2.437245 3.057165 1.075976 2.122471 7 H 3.379279 4.254294 3.757259 2.131857 1.075809 8 H 2.707295 3.757299 2.555964 2.125729 1.074084 9 C 2.023460 2.457259 2.395643 2.666022 3.144215 10 H 2.459646 2.616805 2.564497 3.471341 4.046268 11 H 2.396312 2.561882 3.112171 2.747090 3.417552 12 C 2.666829 3.470107 2.748459 2.874617 2.681027 13 C 3.152804 4.049891 3.429890 2.689675 2.025006 14 H 3.171171 4.009864 2.869410 3.562614 3.208149 15 H 4.032304 5.003362 4.130203 3.491261 2.464842 16 H 3.479905 4.210287 4.029695 2.810801 2.399285 6 7 8 9 10 6 H 0.000000 7 H 2.440811 0.000000 8 H 3.055125 1.799779 0.000000 9 C 3.175911 4.025540 3.465538 0.000000 10 H 4.013253 5.000393 4.202818 1.076006 0.000000 11 H 2.874864 4.119864 4.013552 1.074359 1.801070 12 C 3.569796 3.483125 2.791697 1.387601 2.132468 13 C 3.222388 2.461993 2.390727 2.411373 3.380386 14 H 4.414322 4.057196 2.942490 2.119949 2.444402 15 H 4.071953 2.652446 2.534704 3.375447 4.252016 16 H 2.970081 2.542898 3.105849 2.706770 3.755119 11 12 13 14 15 11 H 0.000000 12 C 2.126108 0.000000 13 C 2.696444 1.389931 0.000000 14 H 3.057900 1.075953 2.122110 0.000000 15 H 3.749095 2.128180 1.075587 2.434378 0.000000 16 H 2.548580 2.127257 1.074047 3.055690 1.801147 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 -1.024724 1.162455 0.273819 2 1 0 -1.386675 2.076780 -0.163066 3 1 0 -0.854485 1.223134 1.332888 4 6 0 -1.410674 -0.051278 -0.278262 5 6 0 -0.929925 -1.248276 0.238204 6 1 0 -1.800996 -0.048979 -1.280942 7 1 0 -1.211063 -2.173301 -0.233661 8 1 0 -0.785661 -1.331682 1.299283 9 6 0 0.921305 1.240827 -0.275017 10 1 0 1.208764 2.185517 0.152436 11 1 0 0.747757 1.279865 -1.334547 12 6 0 1.406347 0.066186 0.282110 13 6 0 1.036123 -1.167557 -0.240114 14 1 0 1.785358 0.099400 1.288550 15 1 0 1.396902 -2.061494 0.236964 16 1 0 0.909382 -1.263381 -1.302344 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5891893 4.0329784 2.4728428 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 231.7624883064 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: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Optimizing the Chair and Boat Transition Structures\b)\818 imaginary opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.000080 -0.001397 -0.010096 Ang= -1.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619194102 A.U. after 11 cycles NFock= 11 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 0.000056355 0.000052818 0.000539381 2 1 0.000150667 0.000097771 -0.000169800 3 1 -0.000165354 0.000428860 -0.000202836 4 6 0.000273438 0.001034898 -0.000227663 5 6 0.000243683 -0.001155465 0.000065538 6 1 0.000125709 -0.000000287 -0.000203551 7 1 -0.000119055 0.000348130 0.000073645 8 1 -0.000003827 -0.000284904 -0.000022969 9 6 -0.000677571 -0.000178298 0.000269381 10 1 0.000038137 -0.000260775 -0.000597229 11 1 0.000131429 -0.000370283 0.000322368 12 6 0.001018242 -0.000284901 0.000631791 13 6 -0.001223016 0.000026281 -0.000187720 14 1 0.000101941 -0.000055754 0.000426983 15 1 0.000279375 0.000154629 -0.000442500 16 1 -0.000230153 0.000447280 -0.000274819 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223016 RMS 0.000423414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000761373 RMS 0.000250258 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06526 0.00675 0.01217 0.01423 0.01541 Eigenvalues --- 0.01608 0.01738 0.02162 0.02818 0.03079 Eigenvalues --- 0.03128 0.03594 0.04130 0.04570 0.05051 Eigenvalues --- 0.05568 0.05697 0.06142 0.06191 0.06663 Eigenvalues --- 0.06761 0.06968 0.10088 0.11259 0.12905 Eigenvalues --- 0.13179 0.14619 0.17533 0.29412 0.34728 Eigenvalues --- 0.36700 0.39813 0.40389 0.40588 0.40728 Eigenvalues --- 0.40806 0.40847 0.40922 0.41033 0.41577 Eigenvalues --- 0.44593 0.50619 Eigenvectors required to have negative eigenvalues: R4 R9 D42 R13 D1 1 0.57061 -0.45734 -0.20252 -0.16878 -0.15733 R5 R3 R14 D45 D22 1 0.15707 -0.15437 0.15252 -0.15189 -0.14473 RFO step: Lambda0=3.995553135D-07 Lambda=-2.05118542D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01671075 RMS(Int)= 0.00016454 Iteration 2 RMS(Cart)= 0.00017216 RMS(Int)= 0.00005026 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03343 -0.00013 0.00000 -0.00010 -0.00010 2.03332 R2 2.03028 -0.00025 0.00000 -0.00040 -0.00040 2.02988 R3 2.62318 0.00022 0.00000 0.00124 0.00124 2.62442 R4 3.82379 0.00048 0.00000 -0.01660 -0.01658 3.80720 R5 2.62574 0.00017 0.00000 0.00258 0.00258 2.62832 R6 2.03330 -0.00005 0.00000 -0.00013 -0.00013 2.03317 R7 2.03299 0.00008 0.00000 0.00072 0.00072 2.03370 R8 2.02972 0.00035 0.00000 0.00181 0.00183 2.03155 R9 3.82671 -0.00020 0.00000 -0.02106 -0.02114 3.80556 R10 4.78990 -0.00020 0.00000 0.00821 0.00825 4.79814 R11 2.03336 -0.00009 0.00000 0.00005 0.00005 2.03341 R12 2.03024 -0.00015 0.00000 -0.00032 -0.00032 2.02993 R13 2.62219 0.00015 0.00000 0.00249 0.00249 2.62468 R14 2.62659 -0.00004 0.00000 0.00125 0.00125 2.62784 R15 2.03326 -0.00008 0.00000 -0.00014 -0.00014 2.03312 R16 2.03256 0.00038 0.00000 0.00128 0.00127 2.03384 R17 2.02966 0.00019 0.00000 0.00068 0.00068 2.03033 A1 1.98836 0.00002 0.00000 -0.00087 -0.00094 1.98742 A2 2.08055 0.00002 0.00000 -0.00629 -0.00636 2.07418 A3 1.75226 0.00004 0.00000 0.00606 0.00615 1.75841 A4 2.07772 -0.00029 0.00000 -0.00396 -0.00403 2.07368 A5 1.68383 0.00008 0.00000 0.00207 0.00211 1.68595 A6 1.76541 0.00032 0.00000 0.01209 0.01198 1.77739 A7 2.10507 -0.00031 0.00000 -0.00463 -0.00475 2.10032 A8 2.05965 0.00037 0.00000 0.00382 0.00386 2.06351 A9 2.06432 -0.00008 0.00000 -0.00135 -0.00131 2.06301 A10 2.07977 -0.00051 0.00000 -0.00463 -0.00462 2.07515 A11 2.07209 0.00039 0.00000 0.00111 0.00113 2.07322 A12 1.78624 -0.00015 0.00000 -0.00399 -0.00407 1.78217 A13 1.98410 0.00012 0.00000 0.00015 0.00013 1.98423 A14 1.75625 0.00013 0.00000 0.00163 0.00166 1.75791 A15 1.67703 0.00005 0.00000 0.00905 0.00901 1.68604 A16 1.29114 -0.00011 0.00000 -0.01680 -0.01682 1.27432 A17 1.75502 0.00014 0.00000 -0.00112 -0.00104 1.75398 A18 1.68459 -0.00012 0.00000 0.00481 0.00486 1.68945 A19 1.76653 0.00011 0.00000 0.00967 0.00954 1.77607 A20 1.98562 0.00016 0.00000 0.00108 0.00104 1.98666 A21 2.08327 -0.00002 0.00000 -0.00473 -0.00472 2.07855 A22 2.07509 -0.00021 0.00000 -0.00375 -0.00380 2.07128 A23 2.10301 -0.00018 0.00000 -0.00526 -0.00536 2.09765 A24 2.06300 0.00014 0.00000 0.00245 0.00248 2.06547 A25 2.06312 -0.00003 0.00000 0.00077 0.00081 2.06393 A26 1.77751 0.00043 0.00000 0.00400 0.00387 1.78138 A27 1.75968 -0.00023 0.00000 -0.00469 -0.00470 1.75497 A28 1.68654 -0.00034 0.00000 -0.00151 -0.00146 1.68508 A29 2.07342 -0.00017 0.00000 0.00253 0.00260 2.07602 A30 2.07397 0.00019 0.00000 -0.00088 -0.00088 2.07309 A31 1.98679 0.00006 0.00000 -0.00062 -0.00064 1.98615 A32 1.22151 0.00011 0.00000 -0.00491 -0.00501 1.21650 D1 3.10882 0.00009 0.00000 -0.00271 -0.00280 3.10602 D2 0.32067 0.00016 0.00000 0.00432 0.00428 0.32495 D3 -0.60283 -0.00036 0.00000 -0.02413 -0.02412 -0.62695 D4 2.89221 -0.00029 0.00000 -0.01710 -0.01704 2.87517 D5 1.21132 -0.00017 0.00000 -0.01550 -0.01556 1.19577 D6 -1.57682 -0.00010 0.00000 -0.00847 -0.00848 -1.58530 D7 0.99325 0.00016 0.00000 0.02690 0.02688 1.02013 D8 -1.02639 -0.00001 0.00000 0.02476 0.02475 -1.00164 D9 3.14095 0.00023 0.00000 0.02480 0.02478 -3.11746 D10 -1.02845 0.00011 0.00000 0.02596 0.02597 -1.00248 D11 -3.04809 -0.00005 0.00000 0.02382 0.02384 -3.02426 D12 1.11925 0.00018 0.00000 0.02386 0.02386 1.14311 D13 3.13664 0.00031 0.00000 0.02644 0.02647 -3.12007 D14 1.11700 0.00014 0.00000 0.02431 0.02434 1.14134 D15 -0.99885 0.00038 0.00000 0.02435 0.02437 -0.97448 D16 -3.09657 0.00004 0.00000 -0.00252 -0.00247 -3.09904 D17 0.63627 -0.00002 0.00000 0.00355 0.00352 0.63979 D18 -1.18070 -0.00012 0.00000 -0.00521 -0.00514 -1.18584 D19 -0.30935 0.00006 0.00000 -0.00854 -0.00852 -0.31788 D20 -2.85969 0.00000 0.00000 -0.00248 -0.00253 -2.86222 D21 1.60652 -0.00010 0.00000 -0.01123 -0.01119 1.59532 D22 -2.23990 -0.00011 0.00000 -0.01018 -0.01006 -2.24996 D23 1.46207 0.00005 0.00000 -0.00285 -0.00280 1.45927 D24 -0.36064 -0.00015 0.00000 -0.00905 -0.00902 -0.36966 D25 0.92326 0.00065 0.00000 0.02770 0.02768 0.95094 D26 3.06593 0.00053 0.00000 0.03014 0.03014 3.09607 D27 -1.19485 0.00044 0.00000 0.02805 0.02805 -1.16680 D28 3.07471 0.00009 0.00000 0.02182 0.02180 3.09651 D29 -1.06581 -0.00003 0.00000 0.02425 0.02426 -1.04155 D30 0.95660 -0.00012 0.00000 0.02216 0.02217 0.97877 D31 -1.19212 0.00025 0.00000 0.02466 0.02466 -1.16746 D32 0.95055 0.00014 0.00000 0.02710 0.02712 0.97766 D33 2.97295 0.00005 0.00000 0.02500 0.02503 2.99798 D34 0.77969 0.00011 0.00000 0.01847 0.01840 0.79808 D35 1.22394 -0.00076 0.00000 -0.02285 -0.02289 1.20105 D36 -1.56426 -0.00053 0.00000 -0.01662 -0.01661 -1.58088 D37 3.12662 -0.00052 0.00000 -0.01970 -0.01976 3.10686 D38 0.33842 -0.00029 0.00000 -0.01347 -0.01349 0.32493 D39 -0.59091 -0.00061 0.00000 -0.03328 -0.03326 -0.62417 D40 2.90407 -0.00038 0.00000 -0.02704 -0.02699 2.87709 D41 -1.18807 0.00005 0.00000 -0.00336 -0.00333 -1.19141 D42 -3.09963 0.00012 0.00000 -0.00134 -0.00125 -3.10088 D43 0.63552 -0.00002 0.00000 -0.00300 -0.00298 0.63254 D44 1.60010 -0.00015 0.00000 -0.00926 -0.00927 1.59084 D45 -0.31145 -0.00008 0.00000 -0.00724 -0.00719 -0.31864 D46 -2.85948 -0.00022 0.00000 -0.00890 -0.00892 -2.86840 D47 -0.37354 -0.00010 0.00000 -0.00759 -0.00746 -0.38100 D48 1.54793 0.00020 0.00000 -0.00480 -0.00481 1.54312 D49 -2.15897 0.00038 0.00000 -0.00338 -0.00332 -2.16228 Item Value Threshold Converged? Maximum Force 0.000761 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.049214 0.001800 NO RMS Displacement 0.016685 0.001200 NO Predicted change in Energy=-1.043497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019140 0.406517 0.442560 2 1 0 -1.866979 0.942909 0.831407 3 1 0 -1.273800 -0.520269 -0.037080 4 6 0 0.070575 1.126879 -0.028941 5 6 0 1.199954 0.465130 -0.499096 6 1 0 0.173240 2.153163 0.277283 7 1 0 2.046354 1.046059 -0.822067 8 1 0 1.072784 -0.452738 -1.044151 9 6 0 -0.279370 -0.403110 2.132589 10 1 0 -1.129881 -0.971594 2.466208 11 1 0 -0.138389 0.519471 2.664432 12 6 0 0.838904 -1.076427 1.658030 13 6 0 1.934506 -0.364087 1.182658 14 1 0 0.726024 -2.101548 1.351599 15 1 0 2.775048 -0.905666 0.784516 16 1 0 2.202142 0.557038 1.666650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 H 1.074169 1.801949 0.000000 4 C 1.388781 2.127948 2.126148 0.000000 5 C 2.411333 3.377068 2.702578 1.390846 0.000000 6 H 2.121287 2.436034 3.056139 1.075905 2.122819 7 H 3.377210 4.249564 3.754065 2.130559 1.076189 8 H 2.706432 3.756029 2.554448 2.128441 1.075052 9 C 2.014685 2.454657 2.389578 2.671243 3.141338 10 H 2.450838 2.623206 2.547717 3.474256 4.035509 11 H 2.392738 2.554859 3.109402 2.768911 3.435407 12 C 2.669985 3.476037 2.765182 2.879368 2.675808 13 C 3.140956 4.035209 3.435896 2.676787 2.013818 14 H 3.187843 4.032739 2.903131 3.571869 3.199612 15 H 4.029221 4.996783 4.149303 3.479529 2.451053 16 H 3.449306 4.171843 4.018141 2.782683 2.388155 6 7 8 9 10 6 H 0.000000 7 H 2.437787 0.000000 8 H 3.057136 1.800986 0.000000 9 C 3.190853 4.029774 3.452892 0.000000 10 H 4.031578 4.997214 4.176550 1.076032 0.000000 11 H 2.909388 4.148020 4.020661 1.074191 1.801561 12 C 3.574888 3.480484 2.783069 1.388921 2.130788 13 C 3.202859 2.453557 2.389373 2.409386 3.377431 14 H 4.422928 4.046668 2.928897 2.122607 2.442035 15 H 4.047607 2.630843 2.539068 3.376290 4.252165 16 H 2.931620 2.541087 3.105405 2.701275 3.752118 11 12 13 14 15 11 H 0.000000 12 C 2.124815 0.000000 13 C 2.696892 1.390594 0.000000 14 H 3.056220 1.075879 2.123144 0.000000 15 H 3.748761 2.130924 1.076259 2.439306 0.000000 16 H 2.544615 2.127605 1.074407 3.057166 1.801634 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970169 1.206011 0.262276 2 1 0 -1.297279 2.127951 -0.185804 3 1 0 -0.811543 1.270368 1.322716 4 6 0 -1.413040 0.005095 -0.276593 5 6 0 -0.976311 -1.205290 0.251317 6 1 0 -1.805585 0.010806 -1.278316 7 1 0 -1.302905 -2.121545 -0.209112 8 1 0 -0.829577 -1.284000 1.313395 9 6 0 0.974853 1.202308 -0.262919 10 1 0 1.299934 2.126274 0.182562 11 1 0 0.820119 1.263050 -1.324171 12 6 0 1.412185 0.000638 0.279141 13 6 0 0.973443 -1.207056 -0.252587 14 1 0 1.800625 0.004222 1.282444 15 1 0 1.294876 -2.125820 0.206639 16 1 0 0.825565 -1.281539 -1.314158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5959484 4.0438209 2.4776990 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 231.9068617468 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: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Optimizing the Chair and Boat Transition Structures\b)\818 imaginary opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999760 -0.000315 -0.001000 0.021902 Ang= -2.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619297903 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 -0.000669383 0.000960935 -0.000632147 2 1 -0.000168036 -0.000263304 0.000259062 3 1 -0.000154454 -0.000049229 0.000100535 4 6 0.001259577 -0.000527180 -0.000014537 5 6 -0.000421017 0.000024052 -0.000526275 6 1 -0.000058514 -0.000041975 -0.000073334 7 1 -0.000001636 -0.000042515 0.000048926 8 1 0.000035000 0.000324185 0.000440752 9 6 -0.000135411 -0.000833643 0.000751356 10 1 0.000015379 -0.000039143 -0.000022376 11 1 -0.000323259 0.000156181 -0.000056615 12 6 0.000627355 0.000669839 -0.000403394 13 6 0.000029055 -0.000429365 -0.000177606 14 1 -0.000014525 0.000059532 0.000158382 15 1 -0.000033908 0.000113000 0.000157746 16 1 0.000013777 -0.000081371 -0.000010475 ------------------------------------------------------------------- Cartesian Forces: Max 0.001259577 RMS 0.000390391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000605089 RMS 0.000164456 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06525 0.00314 0.01212 0.01422 0.01534 Eigenvalues --- 0.01657 0.01939 0.02194 0.02813 0.03081 Eigenvalues --- 0.03180 0.03583 0.04125 0.04560 0.05044 Eigenvalues --- 0.05566 0.05689 0.06125 0.06184 0.06645 Eigenvalues --- 0.06739 0.06976 0.10082 0.11240 0.12866 Eigenvalues --- 0.13140 0.14602 0.17481 0.29392 0.34730 Eigenvalues --- 0.36642 0.39795 0.40389 0.40588 0.40728 Eigenvalues --- 0.40805 0.40846 0.40922 0.41033 0.41560 Eigenvalues --- 0.44588 0.50584 Eigenvectors required to have negative eigenvalues: R4 R9 D42 R13 D1 1 -0.56818 0.46034 0.20307 0.16823 0.15755 R5 R3 D45 R14 D22 1 -0.15702 0.15387 0.15318 -0.15248 0.14634 RFO step: Lambda0=5.579230870D-07 Lambda=-8.12624102D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01418531 RMS(Int)= 0.00011822 Iteration 2 RMS(Cart)= 0.00013206 RMS(Int)= 0.00003204 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00009 0.00000 0.00050 0.00050 2.03383 R2 2.02988 0.00003 0.00000 0.00057 0.00057 2.03045 R3 2.62442 0.00061 0.00000 0.00467 0.00468 2.62910 R4 3.80720 0.00052 0.00000 0.00282 0.00282 3.81002 R5 2.62832 -0.00034 0.00000 -0.00430 -0.00431 2.62401 R6 2.03317 -0.00007 0.00000 0.00012 0.00012 2.03329 R7 2.03370 -0.00004 0.00000 -0.00015 -0.00015 2.03355 R8 2.03155 -0.00044 0.00000 -0.00194 -0.00193 2.02963 R9 3.80556 0.00004 0.00000 0.00673 0.00669 3.81226 R10 4.79814 -0.00002 0.00000 0.02655 0.02656 4.82471 R11 2.03341 0.00000 0.00000 0.00038 0.00038 2.03379 R12 2.02993 0.00006 0.00000 0.00025 0.00025 2.03018 R13 2.62468 0.00032 0.00000 0.00327 0.00328 2.62796 R14 2.62784 -0.00025 0.00000 -0.00445 -0.00446 2.62338 R15 2.03312 -0.00010 0.00000 0.00012 0.00012 2.03324 R16 2.03384 -0.00016 0.00000 0.00028 0.00031 2.03415 R17 2.03033 -0.00007 0.00000 0.00001 0.00001 2.03034 A1 1.98742 -0.00014 0.00000 -0.00292 -0.00295 1.98447 A2 2.07418 0.00046 0.00000 0.00164 0.00163 2.07582 A3 1.75841 -0.00018 0.00000 -0.00261 -0.00255 1.75586 A4 2.07368 -0.00017 0.00000 0.00530 0.00531 2.07900 A5 1.68595 0.00004 0.00000 -0.00426 -0.00426 1.68169 A6 1.77739 -0.00014 0.00000 -0.00047 -0.00055 1.77684 A7 2.10032 0.00012 0.00000 0.00692 0.00685 2.10717 A8 2.06351 -0.00004 0.00000 -0.00358 -0.00356 2.05995 A9 2.06301 -0.00004 0.00000 -0.00059 -0.00058 2.06242 A10 2.07515 0.00003 0.00000 0.00447 0.00446 2.07961 A11 2.07322 -0.00004 0.00000 -0.00014 -0.00016 2.07306 A12 1.78217 0.00003 0.00000 -0.00935 -0.00938 1.77279 A13 1.98423 0.00005 0.00000 0.00196 0.00195 1.98618 A14 1.75791 -0.00009 0.00000 -0.00329 -0.00329 1.75461 A15 1.68604 -0.00002 0.00000 0.00192 0.00192 1.68796 A16 1.27432 0.00007 0.00000 -0.00722 -0.00724 1.26708 A17 1.75398 0.00012 0.00000 0.00717 0.00724 1.76123 A18 1.68945 -0.00018 0.00000 -0.01185 -0.01183 1.67762 A19 1.77607 -0.00014 0.00000 0.00255 0.00247 1.77854 A20 1.98666 -0.00007 0.00000 -0.00175 -0.00173 1.98493 A21 2.07855 0.00013 0.00000 -0.00895 -0.00895 2.06959 A22 2.07128 0.00005 0.00000 0.01188 0.01191 2.08319 A23 2.09765 0.00041 0.00000 0.00937 0.00931 2.10696 A24 2.06547 -0.00026 0.00000 -0.00576 -0.00575 2.05972 A25 2.06393 -0.00011 0.00000 -0.00121 -0.00120 2.06272 A26 1.78138 -0.00003 0.00000 -0.00627 -0.00635 1.77502 A27 1.75497 0.00008 0.00000 0.00186 0.00187 1.75685 A28 1.68508 0.00001 0.00000 0.00220 0.00224 1.68732 A29 2.07602 0.00003 0.00000 0.00438 0.00443 2.08045 A30 2.07309 -0.00003 0.00000 -0.00036 -0.00037 2.07272 A31 1.98615 -0.00004 0.00000 -0.00272 -0.00274 1.98341 A32 1.21650 -0.00010 0.00000 -0.00783 -0.00785 1.20865 D1 3.10602 -0.00006 0.00000 -0.00409 -0.00414 3.10187 D2 0.32495 -0.00019 0.00000 -0.01242 -0.01243 0.31252 D3 -0.62695 0.00017 0.00000 0.00219 0.00218 -0.62477 D4 2.87517 0.00004 0.00000 -0.00613 -0.00611 2.86906 D5 1.19577 0.00006 0.00000 -0.00130 -0.00137 1.19440 D6 -1.58530 -0.00007 0.00000 -0.00962 -0.00966 -1.59496 D7 1.02013 -0.00010 0.00000 0.03256 0.03255 1.05269 D8 -1.00164 -0.00001 0.00000 0.03591 0.03591 -0.96573 D9 -3.11746 0.00003 0.00000 0.02643 0.02643 -3.09103 D10 -1.00248 0.00008 0.00000 0.03732 0.03730 -0.96518 D11 -3.02426 0.00017 0.00000 0.04067 0.04066 -2.98360 D12 1.14311 0.00021 0.00000 0.03119 0.03118 1.17429 D13 -3.12007 0.00028 0.00000 0.03320 0.03318 -3.08689 D14 1.14134 0.00037 0.00000 0.03654 0.03654 1.17788 D15 -0.97448 0.00041 0.00000 0.02707 0.02706 -0.94742 D16 -3.09904 -0.00010 0.00000 -0.00742 -0.00738 -3.10642 D17 0.63979 -0.00018 0.00000 -0.01931 -0.01933 0.62046 D18 -1.18584 -0.00017 0.00000 -0.01573 -0.01573 -1.20158 D19 -0.31788 0.00003 0.00000 0.00029 0.00032 -0.31756 D20 -2.86222 -0.00006 0.00000 -0.01160 -0.01163 -2.87385 D21 1.59532 -0.00004 0.00000 -0.00801 -0.00803 1.58729 D22 -2.24996 0.00001 0.00000 0.00600 0.00610 -2.24386 D23 1.45927 -0.00006 0.00000 -0.00618 -0.00612 1.45315 D24 -0.36966 0.00003 0.00000 -0.00390 -0.00383 -0.37349 D25 0.95094 -0.00005 0.00000 0.01494 0.01491 0.96585 D26 3.09607 0.00000 0.00000 0.01813 0.01812 3.11419 D27 -1.16680 -0.00002 0.00000 0.01628 0.01627 -1.15053 D28 3.09651 -0.00003 0.00000 0.01514 0.01514 3.11166 D29 -1.04155 0.00002 0.00000 0.01833 0.01836 -1.02319 D30 0.97877 0.00000 0.00000 0.01648 0.01650 0.99527 D31 -1.16746 -0.00001 0.00000 0.01697 0.01695 -1.15050 D32 0.97766 0.00004 0.00000 0.02016 0.02017 0.99783 D33 2.99798 0.00002 0.00000 0.01831 0.01831 3.01629 D34 0.79808 0.00005 0.00000 0.01473 0.01472 0.81280 D35 1.20105 -0.00012 0.00000 -0.00948 -0.00952 1.19153 D36 -1.58088 -0.00018 0.00000 -0.01656 -0.01656 -1.59744 D37 3.10686 -0.00001 0.00000 -0.00277 -0.00282 3.10404 D38 0.32493 -0.00007 0.00000 -0.00984 -0.00986 0.31507 D39 -0.62417 0.00017 0.00000 -0.00115 -0.00116 -0.62533 D40 2.87709 0.00011 0.00000 -0.00823 -0.00820 2.86888 D41 -1.19141 0.00004 0.00000 -0.00759 -0.00760 -1.19900 D42 -3.10088 -0.00005 0.00000 -0.00756 -0.00752 -3.10839 D43 0.63254 0.00002 0.00000 -0.00899 -0.00900 0.62355 D44 1.59084 0.00007 0.00000 -0.00144 -0.00146 1.58938 D45 -0.31864 -0.00001 0.00000 -0.00141 -0.00138 -0.32001 D46 -2.86840 0.00006 0.00000 -0.00284 -0.00286 -2.87126 D47 -0.38100 0.00006 0.00000 -0.00392 -0.00385 -0.38485 D48 1.54312 0.00009 0.00000 -0.00852 -0.00853 1.53459 D49 -2.16228 0.00002 0.00000 -0.00654 -0.00651 -2.16879 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.055154 0.001800 NO RMS Displacement 0.014201 0.001200 NO Predicted change in Energy=-4.109970D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021257 0.416619 0.445828 2 1 0 -1.859181 0.962353 0.843799 3 1 0 -1.294324 -0.506766 -0.030910 4 6 0 0.078724 1.124075 -0.028673 5 6 0 1.198980 0.457178 -0.506568 6 1 0 0.189919 2.149932 0.276226 7 1 0 2.048341 1.029318 -0.837103 8 1 0 1.063248 -0.464886 -1.040349 9 6 0 -0.284062 -0.411249 2.129915 10 1 0 -1.125719 -0.998843 2.453375 11 1 0 -0.167576 0.510578 2.669212 12 6 0 0.844503 -1.070676 1.655123 13 6 0 1.938070 -0.356254 1.185121 14 1 0 0.739336 -2.097341 1.350896 15 1 0 2.786487 -0.891382 0.794588 16 1 0 2.196482 0.569071 1.666116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076254 0.000000 3 H 1.074469 1.800691 0.000000 4 C 1.391260 2.131393 2.131879 0.000000 5 C 2.416228 3.380982 2.715143 1.388564 0.000000 6 H 2.121341 2.435425 3.058652 1.075969 2.120469 7 H 3.382860 4.254250 3.766020 2.131180 1.076109 8 H 2.707570 3.758672 2.564931 2.125458 1.074033 9 C 2.016178 2.453951 2.387241 2.673637 3.147161 10 H 2.458595 2.641021 2.538157 3.481096 4.035528 11 H 2.383492 2.529380 3.097613 2.777701 3.457730 12 C 2.674977 3.478701 2.781237 2.870282 2.670749 13 C 3.146666 4.034147 3.456842 2.668678 2.017359 14 H 3.199818 4.046130 2.928326 3.566110 3.191710 15 H 4.041215 5.002098 4.181195 3.474450 2.455972 16 H 3.444734 4.156836 4.027784 2.768617 2.393341 6 7 8 9 10 6 H 0.000000 7 H 2.439059 0.000000 8 H 3.055053 1.801211 0.000000 9 C 3.196946 4.039620 3.445098 0.000000 10 H 4.047921 5.001534 4.157259 1.076235 0.000000 11 H 2.922612 4.180146 4.028312 1.074325 1.800826 12 C 3.564008 3.474247 2.771354 1.390658 2.127003 13 C 3.187961 2.453846 2.393707 2.415270 3.377602 14 H 4.415439 4.034455 2.913398 2.120642 2.429113 15 H 4.032425 2.626093 2.553125 3.382587 4.250703 16 H 2.908129 2.549486 3.110987 2.707256 3.757014 11 12 13 14 15 11 H 0.000000 12 C 2.133786 0.000000 13 C 2.718026 1.388233 0.000000 14 H 3.059687 1.075943 2.120337 0.000000 15 H 3.769110 2.131659 1.076424 2.440213 0.000000 16 H 2.568734 2.125262 1.074411 3.054896 1.800163 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971249 1.212887 0.252548 2 1 0 -1.291601 2.130112 -0.210481 3 1 0 -0.819374 1.294519 1.313092 4 6 0 -1.407684 0.002944 -0.277705 5 6 0 -0.979970 -1.203311 0.260923 6 1 0 -1.797180 0.001659 -1.280701 7 1 0 -1.307559 -2.124056 -0.189547 8 1 0 -0.826558 -1.270387 1.321825 9 6 0 0.980663 1.204400 -0.252368 10 1 0 1.315290 2.115563 0.212485 11 1 0 0.825297 1.291351 -1.311837 12 6 0 1.408523 -0.008425 0.276707 13 6 0 0.968929 -1.210829 -0.260109 14 1 0 1.800897 -0.012415 1.278546 15 1 0 1.291245 -2.135001 0.187893 16 1 0 0.814280 -1.277342 -1.321249 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5804525 4.0506190 2.4746648 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 231.8264212298 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: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Optimizing the Chair and Boat Transition Structures\b)\818 imaginary opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000025 0.000410 0.001334 Ang= -0.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619275972 A.U. after 11 cycles NFock= 11 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 0.001242671 -0.000026759 -0.000114111 2 1 0.000197015 0.000042770 -0.000139060 3 1 0.000321467 0.000337203 -0.000467285 4 6 -0.001934223 0.000634258 -0.000396255 5 6 -0.000413865 0.000083236 -0.000040399 6 1 0.000038241 -0.000031417 -0.000059891 7 1 -0.000236932 0.000163135 0.000139280 8 1 0.000215017 -0.000289028 0.000042753 9 6 0.000310992 -0.000547927 -0.000551457 10 1 -0.000288817 0.000415561 -0.000139501 11 1 0.000914573 -0.000433778 0.000238697 12 6 -0.000556757 -0.000511060 0.001213652 13 6 0.000771319 0.000205045 0.000570035 14 1 0.000065280 0.000019172 0.000067494 15 1 -0.000551773 -0.000203791 -0.000055043 16 1 -0.000094207 0.000143379 -0.000308906 ------------------------------------------------------------------- Cartesian Forces: Max 0.001934223 RMS 0.000506639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001600454 RMS 0.000320271 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06524 0.00078 0.01303 0.01423 0.01538 Eigenvalues --- 0.01656 0.01960 0.02212 0.02828 0.03089 Eigenvalues --- 0.03343 0.03701 0.04126 0.04573 0.05084 Eigenvalues --- 0.05575 0.05687 0.06133 0.06196 0.06664 Eigenvalues --- 0.06735 0.07002 0.10098 0.11243 0.12939 Eigenvalues --- 0.13189 0.14771 0.17513 0.29561 0.34724 Eigenvalues --- 0.36592 0.39782 0.40390 0.40589 0.40728 Eigenvalues --- 0.40805 0.40846 0.40922 0.41035 0.41554 Eigenvalues --- 0.44591 0.50638 Eigenvectors required to have negative eigenvalues: R4 R9 D42 R13 D1 1 0.56749 -0.46053 -0.20382 -0.16797 -0.15789 R5 R3 D45 R14 D22 1 0.15687 -0.15373 -0.15350 0.15256 -0.14661 RFO step: Lambda0=1.332743162D-07 Lambda=-1.12894690D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01448330 RMS(Int)= 0.00015357 Iteration 2 RMS(Cart)= 0.00014213 RMS(Int)= 0.00004877 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03383 -0.00018 0.00000 -0.00053 -0.00053 2.03329 R2 2.03045 -0.00016 0.00000 -0.00038 -0.00038 2.03007 R3 2.62910 -0.00160 0.00000 -0.00529 -0.00531 2.62379 R4 3.81002 0.00063 0.00000 0.00420 0.00425 3.81427 R5 2.62401 -0.00006 0.00000 0.00135 0.00137 2.62537 R6 2.03329 -0.00004 0.00000 -0.00043 -0.00043 2.03286 R7 2.03355 -0.00014 0.00000 -0.00038 -0.00038 2.03317 R8 2.02963 0.00022 0.00000 0.00065 0.00068 2.03031 R9 3.81226 0.00075 0.00000 0.00673 0.00662 3.81888 R10 4.82471 0.00005 0.00000 0.02001 0.02002 4.84472 R11 2.03379 -0.00004 0.00000 -0.00041 -0.00041 2.03338 R12 2.03018 -0.00015 0.00000 -0.00004 -0.00004 2.03014 R13 2.62796 -0.00096 0.00000 -0.00274 -0.00276 2.62521 R14 2.62338 0.00025 0.00000 0.00269 0.00272 2.62610 R15 2.03324 -0.00004 0.00000 -0.00026 -0.00026 2.03298 R16 2.03415 -0.00032 0.00000 -0.00060 -0.00057 2.03358 R17 2.03034 -0.00004 0.00000 -0.00013 -0.00013 2.03021 A1 1.98447 0.00021 0.00000 0.00186 0.00182 1.98628 A2 2.07582 -0.00048 0.00000 -0.00449 -0.00448 2.07134 A3 1.75586 0.00009 0.00000 -0.00154 -0.00151 1.75435 A4 2.07900 -0.00002 0.00000 -0.00576 -0.00586 2.07313 A5 1.68169 -0.00010 0.00000 0.00517 0.00523 1.68692 A6 1.77684 0.00052 0.00000 0.01122 0.01119 1.78803 A7 2.10717 -0.00048 0.00000 -0.00809 -0.00818 2.09899 A8 2.05995 0.00031 0.00000 0.00565 0.00566 2.06561 A9 2.06242 0.00007 0.00000 0.00012 0.00017 2.06259 A10 2.07961 -0.00030 0.00000 -0.00029 -0.00029 2.07931 A11 2.07306 0.00021 0.00000 -0.00012 -0.00009 2.07297 A12 1.77279 0.00027 0.00000 -0.00128 -0.00129 1.77150 A13 1.98618 0.00010 0.00000 0.00257 0.00257 1.98875 A14 1.75461 0.00002 0.00000 -0.00063 -0.00062 1.75399 A15 1.68796 -0.00030 0.00000 -0.00188 -0.00193 1.68603 A16 1.26708 0.00024 0.00000 -0.00630 -0.00632 1.26076 A17 1.76123 -0.00022 0.00000 -0.01403 -0.01402 1.74720 A18 1.67762 0.00028 0.00000 0.01888 0.01903 1.69665 A19 1.77854 0.00023 0.00000 0.00409 0.00403 1.78257 A20 1.98493 0.00011 0.00000 0.00110 0.00116 1.98608 A21 2.06959 0.00011 0.00000 0.00759 0.00763 2.07722 A22 2.08319 -0.00040 0.00000 -0.01390 -0.01401 2.06919 A23 2.10696 -0.00044 0.00000 -0.00628 -0.00635 2.10061 A24 2.05972 0.00029 0.00000 0.00505 0.00505 2.06477 A25 2.06272 0.00005 0.00000 -0.00011 -0.00006 2.06267 A26 1.77502 -0.00006 0.00000 -0.00282 -0.00289 1.77213 A27 1.75685 0.00005 0.00000 -0.00009 -0.00006 1.75678 A28 1.68732 -0.00017 0.00000 -0.00504 -0.00503 1.68229 A29 2.08045 -0.00028 0.00000 0.00111 0.00113 2.08158 A30 2.07272 0.00025 0.00000 0.00142 0.00142 2.07414 A31 1.98341 0.00014 0.00000 0.00194 0.00192 1.98533 A32 1.20865 0.00012 0.00000 -0.00736 -0.00744 1.20121 D1 3.10187 -0.00015 0.00000 -0.00852 -0.00855 3.09332 D2 0.31252 0.00014 0.00000 -0.00129 -0.00129 0.31123 D3 -0.62477 -0.00061 0.00000 -0.02338 -0.02335 -0.64812 D4 2.86906 -0.00032 0.00000 -0.01615 -0.01609 2.85297 D5 1.19440 -0.00041 0.00000 -0.01219 -0.01220 1.18220 D6 -1.59496 -0.00012 0.00000 -0.00496 -0.00493 -1.59989 D7 1.05269 -0.00012 0.00000 0.00947 0.00946 1.06215 D8 -0.96573 -0.00027 0.00000 0.00629 0.00634 -0.95939 D9 -3.09103 0.00000 0.00000 0.01395 0.01395 -3.07708 D10 -0.96518 -0.00034 0.00000 0.00652 0.00653 -0.95865 D11 -2.98360 -0.00049 0.00000 0.00333 0.00341 -2.98019 D12 1.17429 -0.00021 0.00000 0.01100 0.01101 1.18530 D13 -3.08689 -0.00042 0.00000 0.00806 0.00807 -3.07882 D14 1.17788 -0.00056 0.00000 0.00487 0.00495 1.18282 D15 -0.94742 -0.00029 0.00000 0.01254 0.01255 -0.93487 D16 -3.10642 0.00012 0.00000 -0.00126 -0.00120 -3.10763 D17 0.62046 0.00008 0.00000 -0.00608 -0.00607 0.61440 D18 -1.20158 0.00020 0.00000 -0.00299 -0.00294 -1.20452 D19 -0.31756 -0.00012 0.00000 -0.00742 -0.00737 -0.32493 D20 -2.87385 -0.00016 0.00000 -0.01223 -0.01224 -2.88609 D21 1.58729 -0.00004 0.00000 -0.00915 -0.00910 1.57818 D22 -2.24386 -0.00005 0.00000 -0.00261 -0.00248 -2.24634 D23 1.45315 0.00004 0.00000 -0.00632 -0.00623 1.44692 D24 -0.37349 0.00014 0.00000 -0.00531 -0.00520 -0.37869 D25 0.96585 0.00033 0.00000 0.02361 0.02363 0.98949 D26 3.11419 0.00002 0.00000 0.02376 0.02379 3.13798 D27 -1.15053 0.00013 0.00000 0.02442 0.02445 -1.12609 D28 3.11166 0.00011 0.00000 0.02261 0.02264 3.13429 D29 -1.02319 -0.00020 0.00000 0.02277 0.02279 -1.00040 D30 0.99527 -0.00009 0.00000 0.02343 0.02345 1.01872 D31 -1.15050 0.00013 0.00000 0.02465 0.02467 -1.12584 D32 0.99783 -0.00018 0.00000 0.02481 0.02482 1.02265 D33 3.01629 -0.00007 0.00000 0.02547 0.02548 3.04177 D34 0.81280 -0.00002 0.00000 0.01967 0.01968 0.83249 D35 1.19153 -0.00032 0.00000 -0.00928 -0.00927 1.18227 D36 -1.59744 -0.00002 0.00000 -0.00508 -0.00504 -1.60248 D37 3.10404 -0.00039 0.00000 -0.02047 -0.02047 3.08357 D38 0.31507 -0.00009 0.00000 -0.01627 -0.01625 0.29882 D39 -0.62533 -0.00066 0.00000 -0.02958 -0.02951 -0.65485 D40 2.86888 -0.00036 0.00000 -0.02538 -0.02529 2.84359 D41 -1.19900 0.00014 0.00000 -0.00886 -0.00879 -1.20779 D42 -3.10839 0.00024 0.00000 -0.00734 -0.00726 -3.11565 D43 0.62355 -0.00001 0.00000 -0.01612 -0.01609 0.60746 D44 1.58938 -0.00011 0.00000 -0.01206 -0.01200 1.57738 D45 -0.32001 -0.00002 0.00000 -0.01054 -0.01047 -0.33048 D46 -2.87126 -0.00026 0.00000 -0.01932 -0.01930 -2.89056 D47 -0.38485 0.00001 0.00000 -0.00615 -0.00607 -0.39092 D48 1.53459 -0.00014 0.00000 -0.00918 -0.00917 1.52542 D49 -2.16879 0.00014 0.00000 -0.00098 -0.00091 -2.16970 Item Value Threshold Converged? Maximum Force 0.001600 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.048185 0.001800 NO RMS Displacement 0.014491 0.001200 NO Predicted change in Energy=-5.735346D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016536 0.424266 0.448663 2 1 0 -1.847544 0.975589 0.852625 3 1 0 -1.298857 -0.490741 -0.038269 4 6 0 0.078506 1.128207 -0.034184 5 6 0 1.193082 0.448962 -0.510065 6 1 0 0.198597 2.154408 0.265335 7 1 0 2.044003 1.012435 -0.850666 8 1 0 1.049497 -0.480666 -1.029192 9 6 0 -0.283831 -0.421259 2.128624 10 1 0 -1.135075 -1.004786 2.433078 11 1 0 -0.156078 0.485079 2.691082 12 6 0 0.847473 -1.075134 1.656956 13 6 0 1.936406 -0.347722 1.191893 14 1 0 0.751652 -2.100744 1.346623 15 1 0 2.794153 -0.872128 0.808082 16 1 0 2.176524 0.585961 1.666013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075973 0.000000 3 H 1.074265 1.801353 0.000000 4 C 1.388448 2.125886 2.125591 0.000000 5 C 2.408771 3.373377 2.704698 1.389287 0.000000 6 H 2.122157 2.433356 3.054727 1.075743 2.121036 7 H 3.376550 4.248141 3.754229 2.131484 1.075908 8 H 2.696562 3.748968 2.548881 2.126344 1.074392 9 C 2.018425 2.454498 2.393853 2.685121 3.146623 10 H 2.448295 2.631983 2.529550 3.479917 4.024399 11 H 2.402609 2.545896 3.115690 2.809932 3.474029 12 C 2.680057 3.480738 2.796790 2.882009 2.671758 13 C 3.141373 4.023001 3.464200 2.670847 2.020865 14 H 3.210685 4.057546 2.952054 3.575734 3.184831 15 H 4.041184 4.996139 4.196963 3.476420 2.458906 16 H 3.421069 4.123898 4.017727 2.754338 2.391911 6 7 8 9 10 6 H 0.000000 7 H 2.440304 0.000000 8 H 3.056705 1.802849 0.000000 9 C 3.215377 4.043571 3.428280 0.000000 10 H 4.056883 4.995868 4.127272 1.076016 0.000000 11 H 2.965924 4.202671 4.028215 1.074304 1.801305 12 C 3.575975 3.475312 2.758550 1.389199 2.130214 13 C 3.184203 2.456349 2.395308 2.410877 3.377317 14 H 4.425085 4.023696 2.890997 2.122362 2.437467 15 H 4.023855 2.620258 2.563717 3.379512 4.254062 16 H 2.886887 2.555996 3.109986 2.698491 3.753073 11 12 13 14 15 11 H 0.000000 12 C 2.123864 0.000000 13 C 2.705479 1.389671 0.000000 14 H 3.052544 1.075808 2.121478 0.000000 15 H 3.753873 2.133392 1.076124 2.443631 0.000000 16 H 2.549897 2.127368 1.074342 3.057884 1.800982 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952824 1.225360 0.243213 2 1 0 -1.254934 2.143524 -0.229462 3 1 0 -0.815428 1.309223 1.305350 4 6 0 -1.414203 0.024178 -0.278399 5 6 0 -0.999174 -1.182813 0.270274 6 1 0 -1.804676 0.018959 -1.280759 7 1 0 -1.343065 -2.103257 -0.168016 8 1 0 -0.834392 -1.239464 1.330441 9 6 0 1.005633 1.187390 -0.243658 10 1 0 1.335930 2.094619 0.231368 11 1 0 0.881919 1.275228 -1.307194 12 6 0 1.412817 -0.033676 0.278907 13 6 0 0.947741 -1.222649 -0.269940 14 1 0 1.802377 -0.055018 1.281480 15 1 0 1.255513 -2.158146 0.163838 16 1 0 0.776820 -1.272406 -1.329431 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5972234 4.0311611 2.4735891 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 231.8011156702 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: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Optimizing the Chair and Boat Transition Structures\b)\818 imaginary opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000008 0.000136 0.008293 Ang= 0.95 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619217211 A.U. after 11 cycles NFock= 11 Conv=0.59D-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 -0.001615323 0.000436440 0.000711316 2 1 -0.000442833 -0.000305709 -0.000037757 3 1 0.000232655 -0.000442015 0.000557450 4 6 0.002092603 -0.000349296 -0.000066566 5 6 -0.000291064 0.000684269 -0.000210821 6 1 -0.000091052 0.000037514 0.000026734 7 1 0.000036185 -0.000006067 -0.000028840 8 1 0.000298789 0.000219879 -0.000114805 9 6 -0.000634383 0.000182157 -0.000037250 10 1 0.000361262 -0.000215740 0.000624400 11 1 -0.000724725 0.000880519 -0.001004071 12 6 0.001210056 -0.000072097 -0.000902018 13 6 -0.000179078 -0.000625486 0.000622771 14 1 0.000012708 0.000019620 -0.000167013 15 1 -0.000401529 -0.000209402 -0.000213653 16 1 0.000135729 -0.000234586 0.000240122 ------------------------------------------------------------------- Cartesian Forces: Max 0.002092603 RMS 0.000581670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001775028 RMS 0.000362106 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06594 -0.00065 0.01301 0.01423 0.01539 Eigenvalues --- 0.01655 0.01970 0.02213 0.02832 0.03086 Eigenvalues --- 0.03433 0.04107 0.04166 0.04765 0.05431 Eigenvalues --- 0.05578 0.05691 0.06134 0.06263 0.06662 Eigenvalues --- 0.06750 0.07100 0.10140 0.11227 0.12952 Eigenvalues --- 0.13151 0.14827 0.17513 0.29907 0.34717 Eigenvalues --- 0.36562 0.39784 0.40390 0.40589 0.40727 Eigenvalues --- 0.40805 0.40846 0.40922 0.41039 0.41563 Eigenvalues --- 0.44587 0.50728 Eigenvectors required to have negative eigenvalues: R4 R9 D42 R13 R5 1 0.56243 -0.45886 -0.19435 -0.16715 0.15574 R3 R14 D1 D22 D45 1 -0.15198 0.15124 -0.14801 -0.14380 -0.14358 RFO step: Lambda0=1.214011991D-05 Lambda=-9.08978033D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08413620 RMS(Int)= 0.00423458 Iteration 2 RMS(Cart)= 0.00431429 RMS(Int)= 0.00160306 Iteration 3 RMS(Cart)= 0.00000701 RMS(Int)= 0.00160305 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00160305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03329 0.00017 0.00000 -0.00129 -0.00129 2.03200 R2 2.03007 0.00006 0.00000 -0.00026 -0.00026 2.02980 R3 2.62379 0.00178 0.00000 -0.00255 -0.00285 2.62093 R4 3.81427 -0.00071 0.00000 -0.02653 -0.02559 3.78868 R5 2.62537 -0.00017 0.00000 -0.00248 -0.00302 2.62235 R6 2.03286 0.00003 0.00000 0.00034 0.00034 2.03320 R7 2.03317 0.00003 0.00000 0.00168 0.00168 2.03485 R8 2.03031 -0.00009 0.00000 0.00101 0.00207 2.03237 R9 3.81888 0.00006 0.00000 0.02952 0.02642 3.84531 R10 4.84472 -0.00008 0.00000 -0.15927 -0.15850 4.68623 R11 2.03338 0.00001 0.00000 -0.00136 -0.00136 2.03202 R12 2.03014 0.00013 0.00000 0.00003 0.00003 2.03017 R13 2.62521 0.00120 0.00000 -0.00337 -0.00285 2.62236 R14 2.62610 -0.00085 0.00000 -0.00102 -0.00069 2.62540 R15 2.03298 0.00003 0.00000 0.00025 0.00025 2.03323 R16 2.03358 -0.00008 0.00000 0.00116 0.00241 2.03599 R17 2.03021 -0.00007 0.00000 0.00055 0.00055 2.03076 A1 1.98628 -0.00017 0.00000 0.00287 0.00219 1.98847 A2 2.07134 0.00046 0.00000 0.00122 0.00179 2.07313 A3 1.75435 0.00011 0.00000 0.01232 0.01448 1.76883 A4 2.07313 0.00007 0.00000 -0.01178 -0.01109 2.06205 A5 1.68692 -0.00019 0.00000 0.02834 0.02836 1.71528 A6 1.78803 -0.00056 0.00000 -0.02526 -0.02867 1.75936 A7 2.09899 0.00033 0.00000 0.00910 0.00660 2.10558 A8 2.06561 -0.00033 0.00000 -0.00364 -0.00256 2.06305 A9 2.06259 0.00006 0.00000 -0.00587 -0.00499 2.05760 A10 2.07931 0.00016 0.00000 -0.02191 -0.02165 2.05766 A11 2.07297 -0.00008 0.00000 0.02664 0.02735 2.10032 A12 1.77150 -0.00003 0.00000 0.02276 0.02172 1.79321 A13 1.98875 -0.00009 0.00000 -0.00683 -0.00640 1.98235 A14 1.75399 0.00006 0.00000 0.00712 0.00698 1.76097 A15 1.68603 -0.00001 0.00000 -0.02688 -0.02799 1.65804 A16 1.26076 0.00006 0.00000 0.07937 0.07821 1.33896 A17 1.74720 0.00027 0.00000 -0.00948 -0.00775 1.73945 A18 1.69665 -0.00089 0.00000 0.05234 0.05351 1.75016 A19 1.78257 0.00022 0.00000 -0.02836 -0.03222 1.75035 A20 1.98608 -0.00001 0.00000 0.00106 0.00053 1.98661 A21 2.07722 -0.00027 0.00000 0.02359 0.02397 2.10119 A22 2.06919 0.00050 0.00000 -0.03193 -0.03089 2.03830 A23 2.10061 0.00009 0.00000 0.00267 0.00164 2.10225 A24 2.06477 -0.00019 0.00000 0.00174 0.00171 2.06648 A25 2.06267 0.00015 0.00000 -0.00750 -0.00690 2.05576 A26 1.77213 0.00018 0.00000 0.01774 0.01326 1.78539 A27 1.75678 0.00002 0.00000 -0.00733 -0.00730 1.74948 A28 1.68229 -0.00004 0.00000 -0.01082 -0.00897 1.67332 A29 2.08158 0.00000 0.00000 -0.02160 -0.01943 2.06215 A30 2.07414 -0.00019 0.00000 0.02539 0.02567 2.09981 A31 1.98533 0.00010 0.00000 -0.00365 -0.00467 1.98066 A32 1.20121 0.00003 0.00000 0.06198 0.05926 1.26047 D1 3.09332 0.00014 0.00000 0.05800 0.05625 -3.13362 D2 0.31123 -0.00006 0.00000 0.06052 0.06028 0.37151 D3 -0.64812 0.00072 0.00000 0.04534 0.04458 -0.60354 D4 2.85297 0.00052 0.00000 0.04785 0.04861 2.90159 D5 1.18220 0.00017 0.00000 0.05911 0.05671 1.23892 D6 -1.59989 -0.00003 0.00000 0.06162 0.06075 -1.53914 D7 1.06215 -0.00015 0.00000 -0.13732 -0.13704 0.92511 D8 -0.95939 0.00003 0.00000 -0.14983 -0.15004 -1.10943 D9 -3.07708 -0.00027 0.00000 -0.12528 -0.12490 3.08120 D10 -0.95865 0.00005 0.00000 -0.15044 -0.15075 -1.10940 D11 -2.98019 0.00023 0.00000 -0.16296 -0.16375 3.13924 D12 1.18530 -0.00007 0.00000 -0.13840 -0.13861 1.04669 D13 -3.07882 0.00019 0.00000 -0.14044 -0.14012 3.06424 D14 1.18282 0.00037 0.00000 -0.15296 -0.15313 1.02969 D15 -0.93487 0.00007 0.00000 -0.12841 -0.12799 -1.06285 D16 -3.10763 0.00000 0.00000 0.04523 0.04772 -3.05991 D17 0.61440 0.00006 0.00000 0.05127 0.05127 0.66566 D18 -1.20452 0.00012 0.00000 0.05998 0.06126 -1.14325 D19 -0.32493 0.00011 0.00000 0.04317 0.04418 -0.28075 D20 -2.88609 0.00017 0.00000 0.04921 0.04773 -2.83836 D21 1.57818 0.00023 0.00000 0.05791 0.05773 1.63591 D22 -2.24634 0.00011 0.00000 0.02122 0.02738 -2.21896 D23 1.44692 0.00009 0.00000 0.03254 0.03629 1.48321 D24 -0.37869 0.00005 0.00000 0.03932 0.04336 -0.33533 D25 0.98949 -0.00029 0.00000 -0.13189 -0.13146 0.85803 D26 3.13798 -0.00023 0.00000 -0.15158 -0.15047 2.98751 D27 -1.12609 -0.00012 0.00000 -0.15980 -0.15911 -1.28520 D28 3.13429 -0.00011 0.00000 -0.14494 -0.14449 2.98981 D29 -1.00040 -0.00004 0.00000 -0.16464 -0.16350 -1.16390 D30 1.01872 0.00006 0.00000 -0.17285 -0.17214 0.84658 D31 -1.12584 -0.00019 0.00000 -0.15754 -0.15693 -1.28277 D32 1.02265 -0.00013 0.00000 -0.17723 -0.17595 0.84671 D33 3.04177 -0.00002 0.00000 -0.18545 -0.18459 2.85718 D34 0.83249 -0.00008 0.00000 -0.12369 -0.12462 0.70787 D35 1.18227 0.00027 0.00000 0.07493 0.07453 1.25680 D36 -1.60248 0.00009 0.00000 0.08610 0.08685 -1.51563 D37 3.08357 0.00063 0.00000 0.05451 0.05314 3.13671 D38 0.29882 0.00045 0.00000 0.06568 0.06546 0.36429 D39 -0.65485 0.00101 0.00000 0.04176 0.04166 -0.61319 D40 2.84359 0.00083 0.00000 0.05293 0.05398 2.89757 D41 -1.20779 0.00031 0.00000 0.04497 0.04595 -1.16184 D42 -3.11565 0.00017 0.00000 0.05101 0.05417 -3.06148 D43 0.60746 0.00030 0.00000 0.05186 0.05288 0.66034 D44 1.57738 0.00042 0.00000 0.03566 0.03542 1.61279 D45 -0.33048 0.00028 0.00000 0.04170 0.04364 -0.28685 D46 -2.89056 0.00042 0.00000 0.04255 0.04235 -2.84821 D47 -0.39092 0.00005 0.00000 0.03946 0.04413 -0.34679 D48 1.52542 0.00027 0.00000 0.04747 0.04772 1.57314 D49 -2.16970 0.00005 0.00000 0.05630 0.05905 -2.11065 Item Value Threshold Converged? Maximum Force 0.001775 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.248338 0.001800 NO RMS Displacement 0.084216 0.001200 NO Predicted change in Energy=-5.871505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021748 0.356897 0.429256 2 1 0 -1.905423 0.861402 0.776873 3 1 0 -1.217914 -0.581316 -0.055535 4 6 0 0.046385 1.116742 -0.023872 5 6 0 1.201815 0.505573 -0.489843 6 1 0 0.113131 2.141836 0.296032 7 1 0 2.032072 1.136332 -0.758734 8 1 0 1.142310 -0.397950 -1.070165 9 6 0 -0.273450 -0.356642 2.146950 10 1 0 -1.139429 -0.873371 2.520232 11 1 0 -0.061948 0.562963 2.660528 12 6 0 0.815878 -1.069020 1.665733 13 6 0 1.933038 -0.402653 1.177804 14 1 0 0.664287 -2.087970 1.355242 15 1 0 2.725852 -0.989417 0.744274 16 1 0 2.277117 0.498321 1.651820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075288 0.000000 3 H 1.074126 1.801945 0.000000 4 C 1.386938 2.125076 2.117276 0.000000 5 C 2.410618 3.374331 2.687943 1.387686 0.000000 6 H 2.119364 2.438294 3.051367 1.075924 2.116645 7 H 3.368183 4.235274 3.742621 2.117394 1.076794 8 H 2.738832 3.779708 2.575607 2.142445 1.075486 9 C 2.004884 2.454400 2.406954 2.643032 3.142053 10 H 2.428907 2.575944 2.593459 3.440809 4.055053 11 H 2.437674 2.652475 3.165854 2.743066 3.394882 12 C 2.634195 3.452837 2.708677 2.867828 2.697183 13 C 3.141337 4.061079 3.388442 2.704079 2.034848 14 H 3.110874 3.954329 2.793381 3.543153 3.227962 15 H 3.994534 4.987514 4.044691 3.493636 2.465913 16 H 3.520962 4.288473 4.036820 2.857718 2.396465 6 7 8 9 10 6 H 0.000000 7 H 2.409544 0.000000 8 H 3.062061 1.800747 0.000000 9 C 3.133326 3.998425 3.515098 0.000000 10 H 3.950626 4.984871 4.280573 1.075299 0.000000 11 H 2.848567 4.050311 4.036293 1.074322 1.801029 12 C 3.560832 3.495818 2.835847 1.387692 2.142818 13 C 3.250231 2.475573 2.382989 2.410384 3.385814 14 H 4.395105 4.090947 2.994540 2.122180 2.466950 15 H 4.102679 2.694285 2.479844 3.371011 4.255336 16 H 3.036797 2.505569 3.082254 2.735235 3.782653 11 12 13 14 15 11 H 0.000000 12 C 2.103226 0.000000 13 C 2.666618 1.389304 0.000000 14 H 3.042800 1.075938 2.116956 0.000000 15 H 3.722061 2.122127 1.077402 2.414569 0.000000 16 H 2.548116 2.142888 1.074633 3.062364 1.799546 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961187 1.191879 0.300586 2 1 0 -1.313561 2.128008 -0.094053 3 1 0 -0.788315 1.203362 1.360647 4 6 0 -1.409097 0.012939 -0.276539 5 6 0 -0.986630 -1.216829 0.208090 6 1 0 -1.795596 0.052727 -1.279857 7 1 0 -1.300261 -2.101207 -0.320111 8 1 0 -0.859041 -1.369498 1.265012 9 6 0 0.950403 1.203584 -0.303770 10 1 0 1.256108 2.159250 0.082900 11 1 0 0.814607 1.189898 -1.369387 12 6 0 1.403349 0.030981 0.284050 13 6 0 1.004575 -1.204401 -0.210900 14 1 0 1.765177 0.072639 1.296467 15 1 0 1.317201 -2.089115 0.318572 16 1 0 0.895202 -1.354975 -1.269295 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5928008 4.0467928 2.4825220 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 231.9790563421 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: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Optimizing the Chair and Boat Transition Structures\b)\818 imaginary opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 0.000466 0.001711 -0.013513 Ang= 1.56 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.618160887 A.U. after 12 cycles NFock= 12 Conv=0.33D-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 -0.002203914 0.000573039 0.003827244 2 1 -0.000551180 -0.000201277 0.001112360 3 1 -0.000853018 -0.000827781 0.001338847 4 6 0.006969892 0.001414177 -0.002889133 5 6 -0.000437200 0.002921482 -0.002900602 6 1 -0.000511048 0.000045192 -0.000260453 7 1 0.000638563 -0.001291539 -0.000232605 8 1 -0.002093734 0.000850033 0.001228341 9 6 -0.002677124 0.001738431 -0.001071526 10 1 0.001003596 -0.001933523 0.000270703 11 1 -0.003719881 0.002492967 -0.001488830 12 6 0.006698192 -0.002668571 -0.002532254 13 6 0.000479658 -0.004104357 0.002253676 14 1 -0.000208845 -0.000170162 0.000413386 15 1 -0.000096887 0.001069336 0.000379457 16 1 -0.002437070 0.000092552 0.000551391 ------------------------------------------------------------------- Cartesian Forces: Max 0.006969892 RMS 0.002219865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005591080 RMS 0.001225154 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06797 0.00472 0.00999 0.01407 0.01471 Eigenvalues --- 0.01637 0.01729 0.02202 0.02839 0.03070 Eigenvalues --- 0.03458 0.04149 0.04170 0.04855 0.05597 Eigenvalues --- 0.05623 0.05764 0.06148 0.06406 0.06666 Eigenvalues --- 0.06776 0.07346 0.10144 0.11208 0.12939 Eigenvalues --- 0.13140 0.14830 0.17522 0.30062 0.34747 Eigenvalues --- 0.36927 0.39889 0.40391 0.40592 0.40730 Eigenvalues --- 0.40806 0.40851 0.40923 0.41041 0.41648 Eigenvalues --- 0.44604 0.50878 Eigenvectors required to have negative eigenvalues: R4 R9 D42 R13 R3 1 0.58586 -0.43893 -0.19946 -0.16908 -0.15397 R5 D1 R14 D2 D22 1 0.15347 -0.15082 0.14995 -0.14370 -0.13923 RFO step: Lambda0=3.927461959D-04 Lambda=-2.22404298D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04574891 RMS(Int)= 0.00122775 Iteration 2 RMS(Cart)= 0.00126213 RMS(Int)= 0.00046061 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00046061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03200 0.00072 0.00000 0.00153 0.00153 2.03353 R2 2.02980 0.00027 0.00000 0.00060 0.00060 2.03040 R3 2.62093 0.00559 0.00000 0.00455 0.00449 2.62542 R4 3.78868 -0.00285 0.00000 0.02103 0.02124 3.80992 R5 2.62235 -0.00088 0.00000 0.00717 0.00702 2.62937 R6 2.03320 -0.00007 0.00000 -0.00027 -0.00027 2.03293 R7 2.03485 -0.00021 0.00000 -0.00115 -0.00115 2.03369 R8 2.03237 -0.00107 0.00000 -0.00414 -0.00386 2.02851 R9 3.84531 0.00194 0.00000 -0.04063 -0.04137 3.80394 R10 4.68623 0.00080 0.00000 0.08208 0.08224 4.76846 R11 2.03202 0.00021 0.00000 0.00169 0.00169 2.03371 R12 2.03017 0.00069 0.00000 0.00013 0.00013 2.03030 R13 2.62236 0.00476 0.00000 0.00215 0.00229 2.62465 R14 2.62540 -0.00262 0.00000 0.00188 0.00193 2.62734 R15 2.03323 0.00007 0.00000 -0.00011 -0.00011 2.03312 R16 2.03599 -0.00105 0.00000 -0.00368 -0.00334 2.03266 R17 2.03076 -0.00046 0.00000 -0.00099 -0.00099 2.02977 A1 1.98847 -0.00035 0.00000 -0.00237 -0.00300 1.98547 A2 2.07313 0.00137 0.00000 0.00993 0.01005 2.08318 A3 1.76883 -0.00076 0.00000 -0.02047 -0.01987 1.74896 A4 2.06205 -0.00026 0.00000 0.00874 0.00899 2.07103 A5 1.71528 -0.00083 0.00000 -0.02490 -0.02492 1.69036 A6 1.75936 0.00020 0.00000 0.01598 0.01496 1.77433 A7 2.10558 -0.00037 0.00000 -0.00528 -0.00583 2.09975 A8 2.06305 -0.00036 0.00000 0.00078 0.00101 2.06406 A9 2.05760 0.00068 0.00000 0.00447 0.00463 2.06223 A10 2.05766 0.00013 0.00000 0.01204 0.01208 2.06974 A11 2.10032 -0.00008 0.00000 -0.02126 -0.02111 2.07921 A12 1.79321 -0.00007 0.00000 -0.00521 -0.00543 1.78779 A13 1.98235 0.00021 0.00000 0.00123 0.00132 1.98366 A14 1.76097 0.00018 0.00000 -0.00444 -0.00448 1.75649 A15 1.65804 -0.00057 0.00000 0.02388 0.02364 1.68168 A16 1.33896 0.00033 0.00000 -0.04876 -0.04909 1.28987 A17 1.73945 0.00094 0.00000 0.01800 0.01873 1.75818 A18 1.75016 -0.00318 0.00000 -0.06654 -0.06603 1.68413 A19 1.75035 0.00091 0.00000 0.02060 0.01956 1.76991 A20 1.98661 -0.00005 0.00000 -0.00144 -0.00162 1.98500 A21 2.10119 -0.00126 0.00000 -0.02275 -0.02292 2.07827 A22 2.03830 0.00200 0.00000 0.03863 0.03908 2.07738 A23 2.10225 -0.00029 0.00000 -0.00146 -0.00168 2.10057 A24 2.06648 -0.00063 0.00000 -0.00372 -0.00377 2.06272 A25 2.05576 0.00087 0.00000 0.00873 0.00883 2.06460 A26 1.78539 0.00094 0.00000 0.00480 0.00359 1.78898 A27 1.74948 0.00002 0.00000 0.00926 0.00916 1.75865 A28 1.67332 -0.00100 0.00000 0.00703 0.00761 1.68093 A29 2.06215 -0.00045 0.00000 0.00469 0.00520 2.06735 A30 2.09981 -0.00040 0.00000 -0.02431 -0.02425 2.07556 A31 1.98066 0.00086 0.00000 0.00810 0.00768 1.98834 A32 1.26047 -0.00020 0.00000 -0.03508 -0.03584 1.22463 D1 -3.13362 -0.00042 0.00000 -0.04429 -0.04483 3.10474 D2 0.37151 -0.00038 0.00000 -0.04515 -0.04525 0.32626 D3 -0.60354 0.00078 0.00000 -0.01712 -0.01731 -0.62085 D4 2.90159 0.00082 0.00000 -0.01798 -0.01774 2.88385 D5 1.23892 -0.00017 0.00000 -0.03390 -0.03462 1.20429 D6 -1.53914 -0.00013 0.00000 -0.03476 -0.03505 -1.57419 D7 0.92511 0.00024 0.00000 0.07026 0.07038 0.99549 D8 -1.10943 0.00091 0.00000 0.08531 0.08536 -1.02407 D9 3.08120 -0.00050 0.00000 0.05863 0.05893 3.14013 D10 -1.10940 0.00105 0.00000 0.08554 0.08523 -1.02417 D11 3.13924 0.00173 0.00000 0.10059 0.10021 -3.04374 D12 1.04669 0.00031 0.00000 0.07391 0.07378 1.12047 D13 3.06424 0.00152 0.00000 0.07948 0.07940 -3.13955 D14 1.02969 0.00220 0.00000 0.09452 0.09438 1.12407 D15 -1.06285 0.00078 0.00000 0.06784 0.06794 -0.99491 D16 -3.05991 0.00072 0.00000 -0.02674 -0.02608 -3.08598 D17 0.66566 0.00017 0.00000 -0.01260 -0.01262 0.65304 D18 -1.14325 0.00094 0.00000 -0.03029 -0.02986 -1.17311 D19 -0.28075 0.00046 0.00000 -0.02662 -0.02639 -0.30713 D20 -2.83836 -0.00009 0.00000 -0.01248 -0.01293 -2.85130 D21 1.63591 0.00069 0.00000 -0.03017 -0.03016 1.60575 D22 -2.21896 0.00047 0.00000 -0.02871 -0.02694 -2.24590 D23 1.48321 -0.00004 0.00000 -0.01894 -0.01797 1.46524 D24 -0.33533 -0.00001 0.00000 -0.02554 -0.02455 -0.35988 D25 0.85803 0.00076 0.00000 0.06745 0.06760 0.92563 D26 2.98751 0.00061 0.00000 0.07762 0.07799 3.06550 D27 -1.28520 0.00126 0.00000 0.08959 0.08981 -1.19539 D28 2.98981 0.00094 0.00000 0.07692 0.07703 3.06684 D29 -1.16390 0.00079 0.00000 0.08709 0.08742 -1.07648 D30 0.84658 0.00144 0.00000 0.09906 0.09924 0.94582 D31 -1.28277 0.00105 0.00000 0.08342 0.08359 -1.19918 D32 0.84671 0.00090 0.00000 0.09359 0.09398 0.94069 D33 2.85718 0.00155 0.00000 0.10556 0.10580 2.96298 D34 0.70787 0.00100 0.00000 0.06306 0.06235 0.77021 D35 1.25680 -0.00070 0.00000 -0.05026 -0.05041 1.20638 D36 -1.51563 -0.00074 0.00000 -0.06284 -0.06262 -1.57825 D37 3.13671 0.00059 0.00000 -0.02303 -0.02360 3.11312 D38 0.36429 0.00055 0.00000 -0.03561 -0.03580 0.32848 D39 -0.61319 0.00181 0.00000 0.00236 0.00237 -0.61081 D40 2.89757 0.00177 0.00000 -0.01021 -0.00983 2.88773 D41 -1.16184 0.00138 0.00000 -0.01666 -0.01634 -1.17818 D42 -3.06148 0.00094 0.00000 -0.03284 -0.03196 -3.09344 D43 0.66034 0.00063 0.00000 -0.01406 -0.01389 0.64645 D44 1.61279 0.00111 0.00000 -0.00670 -0.00671 1.60608 D45 -0.28685 0.00068 0.00000 -0.02289 -0.02233 -0.30918 D46 -2.84821 0.00036 0.00000 -0.00410 -0.00426 -2.85247 D47 -0.34679 -0.00008 0.00000 -0.02616 -0.02485 -0.37164 D48 1.57314 0.00089 0.00000 -0.01271 -0.01256 1.56057 D49 -2.11065 0.00081 0.00000 -0.04065 -0.04001 -2.15066 Item Value Threshold Converged? Maximum Force 0.005591 0.000450 NO RMS Force 0.001225 0.000300 NO Maximum Displacement 0.155692 0.001800 NO RMS Displacement 0.045758 0.001200 NO Predicted change in Energy=-1.107203D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019233 0.397505 0.437520 2 1 0 -1.876938 0.917518 0.827276 3 1 0 -1.258730 -0.533237 -0.042881 4 6 0 0.066316 1.128271 -0.029121 5 6 0 1.203046 0.476079 -0.496551 6 1 0 0.160935 2.154073 0.280844 7 1 0 2.047445 1.068782 -0.802926 8 1 0 1.091053 -0.434492 -1.053863 9 6 0 -0.277789 -0.393111 2.137501 10 1 0 -1.127207 -0.955760 2.484068 11 1 0 -0.136673 0.538684 2.653409 12 6 0 0.834585 -1.074829 1.661114 13 6 0 1.933062 -0.374468 1.175466 14 1 0 0.712589 -2.101701 1.364182 15 1 0 2.759439 -0.932773 0.772488 16 1 0 2.220074 0.541186 1.658071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076096 0.000000 3 H 1.074442 1.801123 0.000000 4 C 1.389313 2.134027 2.125217 0.000000 5 C 2.411885 3.381374 2.699052 1.391403 0.000000 6 H 2.121998 2.445523 3.056450 1.075779 2.122735 7 H 3.375476 4.252203 3.751657 2.127719 1.076184 8 H 2.714729 3.765048 2.559945 2.131293 1.073442 9 C 2.016122 2.447798 2.394984 2.669694 3.144296 10 H 2.455879 2.610790 2.565403 3.476177 4.045286 11 H 2.389353 2.550843 3.110950 2.754049 3.423597 12 C 2.664881 3.466567 2.752978 2.881108 2.682648 13 C 3.139515 4.038139 3.420105 2.682163 2.012957 14 H 3.178669 4.013677 2.885482 3.576547 3.216804 15 H 4.019975 4.992251 4.119483 3.484737 2.453097 16 H 3.464606 4.197303 4.018669 2.798207 2.383481 6 7 8 9 10 6 H 0.000000 7 H 2.431325 0.000000 8 H 3.057325 1.799301 0.000000 9 C 3.182420 4.023674 3.472787 0.000000 10 H 4.023005 4.998152 4.208249 1.076195 0.000000 11 H 2.885674 4.122818 4.024705 1.074391 1.800888 12 C 3.575578 3.483905 2.801234 1.388906 2.130741 13 C 3.214701 2.451548 2.383798 2.411166 3.378696 14 H 4.426009 4.065730 2.961379 2.120884 2.439708 15 H 4.064795 2.644823 2.523362 3.373314 4.246887 16 H 2.956047 2.522829 3.095355 2.709627 3.758644 11 12 13 14 15 11 H 0.000000 12 C 2.128712 0.000000 13 C 2.702215 1.390328 0.000000 14 H 3.058592 1.075880 2.123323 0.000000 15 H 3.753733 2.124829 1.075637 2.430244 0.000000 16 H 2.558312 2.128636 1.074107 3.056752 1.802145 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937641 1.226903 0.273900 2 1 0 -1.234390 2.166432 -0.158774 3 1 0 -0.770430 1.272244 1.334282 4 6 0 -1.414294 0.043210 -0.275519 5 6 0 -1.008786 -1.183701 0.240481 6 1 0 -1.806584 0.068114 -1.276913 7 1 0 -1.353954 -2.083336 -0.238776 8 1 0 -0.872304 -1.285448 1.300339 9 6 0 1.002115 1.178210 -0.273571 10 1 0 1.355944 2.097444 0.160028 11 1 0 0.830995 1.237385 -1.332595 12 6 0 1.412543 -0.029369 0.276302 13 6 0 0.945050 -1.232065 -0.241370 14 1 0 1.806874 -0.024005 1.277298 15 1 0 1.247098 -2.147366 0.236108 16 1 0 0.802834 -1.320593 -1.302333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5936303 4.0416580 2.4754019 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 231.8583356087 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: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Optimizing the Chair and Boat Transition Structures\b)\818 imaginary opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 -0.000699 -0.002584 0.016076 Ang= -1.87 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619211691 A.U. after 12 cycles NFock= 12 Conv=0.80D-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 -0.000591922 0.000707091 -0.000968278 2 1 0.000228927 0.000463481 -0.000357509 3 1 -0.000160743 0.000001714 0.000369296 4 6 0.000340702 -0.001241460 0.000682025 5 6 0.000119766 0.000878425 0.000275723 6 1 -0.000087488 0.000008128 0.000044491 7 1 0.000117628 -0.000220757 -0.000307094 8 1 -0.000675180 -0.000599903 -0.000140641 9 6 -0.000023864 -0.001056055 0.000432396 10 1 -0.000054857 -0.000004512 -0.000380020 11 1 0.000283350 -0.000342120 0.000118739 12 6 -0.000404190 0.001102621 0.000231028 13 6 0.000047523 -0.000287535 -0.000089431 14 1 0.000068757 0.000076866 0.000080171 15 1 0.000812780 0.000495892 -0.000163673 16 1 -0.000021189 0.000018124 0.000172777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001241460 RMS 0.000467704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000632060 RMS 0.000241715 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06963 0.00391 0.00768 0.01435 0.01532 Eigenvalues --- 0.01666 0.01886 0.02215 0.02877 0.03156 Eigenvalues --- 0.03490 0.04163 0.04248 0.04926 0.05500 Eigenvalues --- 0.05579 0.05869 0.06101 0.06433 0.06723 Eigenvalues --- 0.06749 0.07544 0.10251 0.11389 0.12983 Eigenvalues --- 0.13149 0.14953 0.17471 0.30133 0.34754 Eigenvalues --- 0.36783 0.39850 0.40391 0.40592 0.40729 Eigenvalues --- 0.40806 0.40855 0.40923 0.41047 0.41619 Eigenvalues --- 0.44602 0.50840 Eigenvectors required to have negative eigenvalues: R4 R9 D42 R13 D1 1 0.55823 -0.47165 -0.19082 -0.16655 -0.15610 R5 R3 R14 D22 D2 1 0.15485 -0.15296 0.15238 -0.14895 -0.13658 RFO step: Lambda0=4.495426593D-06 Lambda=-3.01849206D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02863948 RMS(Int)= 0.00047228 Iteration 2 RMS(Cart)= 0.00050243 RMS(Int)= 0.00015170 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00015170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03353 -0.00009 0.00000 0.00019 0.00019 2.03371 R2 2.03040 -0.00013 0.00000 -0.00054 -0.00054 2.02986 R3 2.62542 -0.00055 0.00000 0.00034 0.00036 2.62579 R4 3.80992 0.00063 0.00000 -0.00197 -0.00195 3.80797 R5 2.62937 -0.00031 0.00000 -0.00647 -0.00652 2.62285 R6 2.03293 0.00001 0.00000 0.00061 0.00061 2.03354 R7 2.03369 0.00006 0.00000 -0.00004 -0.00004 2.03365 R8 2.02851 0.00045 0.00000 0.00270 0.00273 2.03124 R9 3.80394 -0.00015 0.00000 0.00168 0.00143 3.80536 R10 4.76846 0.00021 0.00000 0.03349 0.03363 4.80209 R11 2.03371 -0.00008 0.00000 -0.00042 -0.00042 2.03329 R12 2.03030 -0.00020 0.00000 -0.00042 -0.00042 2.02988 R13 2.62465 -0.00037 0.00000 0.00232 0.00237 2.62702 R14 2.62734 0.00042 0.00000 -0.00171 -0.00174 2.62559 R15 2.03312 -0.00010 0.00000 -0.00004 -0.00004 2.03308 R16 2.03266 0.00033 0.00000 0.00118 0.00124 2.03390 R17 2.02977 0.00009 0.00000 0.00084 0.00084 2.03061 A1 1.98547 0.00002 0.00000 -0.00053 -0.00053 1.98494 A2 2.08318 -0.00014 0.00000 -0.01547 -0.01550 2.06768 A3 1.74896 0.00051 0.00000 0.01935 0.01971 1.76867 A4 2.07103 0.00010 0.00000 0.00964 0.00972 2.08075 A5 1.69036 -0.00019 0.00000 -0.01165 -0.01160 1.67877 A6 1.77433 -0.00027 0.00000 0.00398 0.00357 1.77789 A7 2.09975 0.00055 0.00000 0.01120 0.01091 2.11066 A8 2.06406 -0.00026 0.00000 -0.00574 -0.00564 2.05841 A9 2.06223 -0.00019 0.00000 -0.00143 -0.00137 2.06086 A10 2.06974 0.00015 0.00000 0.00283 0.00290 2.07264 A11 2.07921 -0.00016 0.00000 -0.00277 -0.00268 2.07653 A12 1.78779 0.00000 0.00000 -0.01150 -0.01166 1.77613 A13 1.98366 -0.00001 0.00000 0.00221 0.00219 1.98585 A14 1.75649 -0.00004 0.00000 0.00074 0.00076 1.75725 A15 1.68168 0.00008 0.00000 0.00741 0.00732 1.68900 A16 1.28987 -0.00021 0.00000 -0.02064 -0.02075 1.26912 A17 1.75818 -0.00024 0.00000 -0.00660 -0.00632 1.75186 A18 1.68413 0.00026 0.00000 0.00603 0.00615 1.69028 A19 1.76991 0.00003 0.00000 0.01412 0.01364 1.78355 A20 1.98500 0.00011 0.00000 0.00163 0.00157 1.98657 A21 2.07827 0.00039 0.00000 -0.00398 -0.00393 2.07434 A22 2.07738 -0.00054 0.00000 -0.00538 -0.00539 2.07199 A23 2.10057 0.00023 0.00000 0.00662 0.00639 2.10696 A24 2.06272 -0.00004 0.00000 -0.00187 -0.00178 2.06094 A25 2.06460 -0.00018 0.00000 -0.00434 -0.00425 2.06034 A26 1.78898 -0.00028 0.00000 -0.01023 -0.01058 1.77840 A27 1.75865 -0.00013 0.00000 -0.00781 -0.00779 1.75085 A28 1.68093 0.00017 0.00000 0.00549 0.00568 1.68661 A29 2.06735 0.00040 0.00000 0.01159 0.01173 2.07908 A30 2.07556 -0.00008 0.00000 0.00086 0.00084 2.07640 A31 1.98834 -0.00019 0.00000 -0.00540 -0.00546 1.98288 A32 1.22463 0.00001 0.00000 -0.00734 -0.00759 1.21704 D1 3.10474 0.00027 0.00000 0.00328 0.00302 3.10777 D2 0.32626 0.00002 0.00000 -0.00867 -0.00877 0.31749 D3 -0.62085 0.00025 0.00000 -0.00857 -0.00864 -0.62950 D4 2.88385 -0.00001 0.00000 -0.02053 -0.02043 2.86342 D5 1.20429 -0.00011 0.00000 -0.01659 -0.01684 1.18746 D6 -1.57419 -0.00036 0.00000 -0.02855 -0.02863 -1.60281 D7 0.99549 0.00022 0.00000 0.06248 0.06244 1.05793 D8 -1.02407 0.00009 0.00000 0.06062 0.06058 -0.96349 D9 3.14013 0.00056 0.00000 0.06081 0.06072 -3.08234 D10 -1.02417 0.00013 0.00000 0.06178 0.06178 -0.96240 D11 -3.04374 0.00000 0.00000 0.05992 0.05991 -2.98382 D12 1.12047 0.00048 0.00000 0.06011 0.06005 1.18052 D13 -3.13955 0.00016 0.00000 0.05421 0.05424 -3.08531 D14 1.12407 0.00003 0.00000 0.05235 0.05238 1.17645 D15 -0.99491 0.00050 0.00000 0.05255 0.05251 -0.94239 D16 -3.08598 -0.00035 0.00000 -0.01847 -0.01829 -3.10428 D17 0.65304 -0.00030 0.00000 -0.02331 -0.02334 0.62969 D18 -1.17311 -0.00034 0.00000 -0.02391 -0.02380 -1.19691 D19 -0.30713 -0.00011 0.00000 -0.00741 -0.00735 -0.31448 D20 -2.85130 -0.00007 0.00000 -0.01225 -0.01240 -2.86370 D21 1.60575 -0.00010 0.00000 -0.01285 -0.01286 1.59289 D22 -2.24590 -0.00016 0.00000 -0.00311 -0.00263 -2.24853 D23 1.46524 -0.00017 0.00000 -0.00802 -0.00778 1.45746 D24 -0.35988 -0.00015 0.00000 -0.01292 -0.01268 -0.37256 D25 0.92563 -0.00014 0.00000 0.03630 0.03621 0.96185 D26 3.06550 0.00015 0.00000 0.04215 0.04218 3.10768 D27 -1.19539 -0.00004 0.00000 0.03631 0.03630 -1.15908 D28 3.06684 0.00000 0.00000 0.03547 0.03543 3.10227 D29 -1.07648 0.00029 0.00000 0.04132 0.04140 -1.03508 D30 0.94582 0.00010 0.00000 0.03548 0.03552 0.98134 D31 -1.19918 0.00001 0.00000 0.03987 0.03980 -1.15938 D32 0.94069 0.00029 0.00000 0.04572 0.04577 0.98646 D33 2.96298 0.00011 0.00000 0.03988 0.03989 3.00288 D34 0.77021 0.00019 0.00000 0.03494 0.03491 0.80512 D35 1.20638 -0.00003 0.00000 -0.02319 -0.02339 1.18300 D36 -1.57825 -0.00002 0.00000 -0.02353 -0.02360 -1.60185 D37 3.11312 -0.00014 0.00000 -0.02352 -0.02372 3.08940 D38 0.32848 -0.00012 0.00000 -0.02387 -0.02393 0.30455 D39 -0.61081 -0.00017 0.00000 -0.03732 -0.03732 -0.64813 D40 2.88773 -0.00015 0.00000 -0.03766 -0.03753 2.85020 D41 -1.17818 -0.00011 0.00000 -0.01253 -0.01249 -1.19067 D42 -3.09344 0.00005 0.00000 -0.00132 -0.00100 -3.09443 D43 0.64645 -0.00011 0.00000 -0.01204 -0.01201 0.63444 D44 1.60608 -0.00010 0.00000 -0.01169 -0.01179 1.59429 D45 -0.30918 0.00007 0.00000 -0.00047 -0.00029 -0.30947 D46 -2.85247 -0.00010 0.00000 -0.01120 -0.01131 -2.86378 D47 -0.37164 -0.00015 0.00000 -0.01149 -0.01111 -0.38275 D48 1.56057 -0.00040 0.00000 -0.02420 -0.02430 1.53627 D49 -2.15066 -0.00022 0.00000 -0.01228 -0.01216 -2.16281 Item Value Threshold Converged? Maximum Force 0.000632 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.103446 0.001800 NO RMS Displacement 0.028664 0.001200 NO Predicted change in Energy=-1.581826D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.022263 0.416866 0.446940 2 1 0 -1.858880 0.972259 0.833986 3 1 0 -1.298503 -0.506983 -0.026352 4 6 0 0.076753 1.121001 -0.029595 5 6 0 1.199399 0.456224 -0.503047 6 1 0 0.185483 2.148866 0.269845 7 1 0 2.044321 1.036182 -0.831498 8 1 0 1.070548 -0.465194 -1.041346 9 6 0 -0.285272 -0.412735 2.128963 10 1 0 -1.132507 -0.996072 2.444593 11 1 0 -0.159318 0.501756 2.678216 12 6 0 0.845580 -1.071513 1.660212 13 6 0 1.937836 -0.356219 1.185053 14 1 0 0.744740 -2.099682 1.359916 15 1 0 2.782284 -0.892265 0.787600 16 1 0 2.201771 0.569234 1.663112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076195 0.000000 3 H 1.074156 1.800655 0.000000 4 C 1.389506 2.124753 2.131120 0.000000 5 C 2.416569 3.377428 2.719287 1.387955 0.000000 6 H 2.118923 2.425300 3.056711 1.076101 2.119062 7 H 3.379629 4.244161 3.768832 2.126397 1.076162 8 H 2.715305 3.763601 2.577666 2.127741 1.074886 9 C 2.015092 2.464025 2.383465 2.672599 3.144331 10 H 2.449320 2.644996 2.524348 3.473603 4.029334 11 H 2.393840 2.551680 3.103222 2.787729 3.459569 12 C 2.678831 3.489091 2.785729 2.872919 2.671865 13 C 3.147166 4.037717 3.458920 2.668554 2.013712 14 H 3.207622 4.061067 2.938243 3.570679 3.195310 15 H 4.037877 5.001901 4.178970 3.470007 2.447390 16 H 3.449157 4.163985 4.032921 2.772257 2.389512 6 7 8 9 10 6 H 0.000000 7 H 2.430288 0.000000 8 H 3.055466 1.801777 0.000000 9 C 3.199958 4.036173 3.448458 0.000000 10 H 4.044412 4.995505 4.157771 1.075970 0.000000 11 H 2.938045 4.178484 4.035184 1.074168 1.801435 12 C 3.569270 3.476777 2.777886 1.390159 2.129266 13 C 3.191206 2.452875 2.391844 2.415858 3.379772 14 H 4.421672 4.040402 2.922972 2.120884 2.432804 15 H 4.032359 2.623923 2.541156 3.382175 4.252293 16 H 2.915792 2.542815 3.108665 2.714160 3.765410 11 12 13 14 15 11 H 0.000000 12 C 2.126342 0.000000 13 C 2.713616 1.389405 0.000000 14 H 3.053313 1.075861 2.119839 0.000000 15 H 3.764406 2.131762 1.076293 2.436594 0.000000 16 H 2.570940 2.128689 1.074553 3.055811 1.799860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995005 1.194886 0.250921 2 1 0 -1.346270 2.099533 -0.214289 3 1 0 -0.843047 1.284557 1.310486 4 6 0 -1.407769 -0.023479 -0.274380 5 6 0 -0.954323 -1.221322 0.260387 6 1 0 -1.803106 -0.033043 -1.275185 7 1 0 -1.269032 -2.143884 -0.195641 8 1 0 -0.800953 -1.292740 1.321876 9 6 0 0.956263 1.222961 -0.251434 10 1 0 1.263264 2.142575 0.215226 11 1 0 0.814003 1.301648 -1.313229 12 6 0 1.411997 0.019325 0.274026 13 6 0 0.990986 -1.192635 -0.259217 14 1 0 1.809536 0.021335 1.273745 15 1 0 1.325394 -2.109216 0.195159 16 1 0 0.837312 -1.269178 -1.319967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5829933 4.0499732 2.4729953 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 231.8380460759 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: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Optimizing the Chair and Boat Transition Structures\b)\818 imaginary opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999790 0.000516 0.000546 -0.020500 Ang= 2.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619255001 A.U. after 12 cycles NFock= 12 Conv=0.74D-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 0.000391911 0.000195151 -0.000363687 2 1 -0.000054225 -0.000638721 0.000802590 3 1 0.000353346 0.000081648 -0.000519494 4 6 -0.001154076 0.001359619 -0.000360878 5 6 0.000263121 -0.000306944 -0.000898899 6 1 0.000091972 -0.000095924 -0.000008294 7 1 0.000143598 -0.000240737 0.000021774 8 1 0.000066608 0.000217062 0.000529108 9 6 0.000753266 0.000121672 0.000691681 10 1 0.000146004 -0.000037571 0.000493059 11 1 -0.000429843 0.000535971 -0.000413043 12 6 -0.000322866 -0.001163366 -0.000401302 13 6 0.000484698 0.000271025 0.000476447 14 1 -0.000145438 0.000029851 -0.000407994 15 1 -0.000233134 -0.000373602 0.000509953 16 1 -0.000354941 0.000044865 -0.000151023 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359619 RMS 0.000487496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000883681 RMS 0.000282957 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06924 0.00487 0.00725 0.01441 0.01561 Eigenvalues --- 0.01663 0.01951 0.02217 0.02887 0.03197 Eigenvalues --- 0.03701 0.04183 0.04399 0.04994 0.05496 Eigenvalues --- 0.05621 0.05878 0.06108 0.06442 0.06712 Eigenvalues --- 0.06758 0.08096 0.10394 0.11272 0.13015 Eigenvalues --- 0.13215 0.14967 0.17550 0.30201 0.34758 Eigenvalues --- 0.36721 0.39845 0.40391 0.40594 0.40729 Eigenvalues --- 0.40806 0.40858 0.40922 0.41047 0.41615 Eigenvalues --- 0.44624 0.50805 Eigenvectors required to have negative eigenvalues: R4 R9 D42 R13 R5 1 0.54971 -0.48085 -0.17604 -0.16509 0.15324 D22 R14 R10 R3 D1 1 -0.15278 0.15241 -0.15234 -0.15220 -0.14750 RFO step: Lambda0=2.423915389D-08 Lambda=-1.31802202D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00880891 RMS(Int)= 0.00005587 Iteration 2 RMS(Cart)= 0.00006033 RMS(Int)= 0.00001675 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03371 0.00000 0.00000 -0.00026 -0.00026 2.03345 R2 2.02986 0.00007 0.00000 0.00020 0.00020 2.03006 R3 2.62579 0.00003 0.00000 -0.00064 -0.00063 2.62516 R4 3.80797 0.00023 0.00000 0.00947 0.00946 3.81743 R5 2.62285 0.00088 0.00000 0.00288 0.00289 2.62574 R6 2.03354 -0.00008 0.00000 -0.00042 -0.00042 2.03312 R7 2.03365 -0.00002 0.00000 -0.00032 -0.00032 2.03333 R8 2.03124 -0.00036 0.00000 -0.00124 -0.00124 2.03000 R9 3.80536 0.00049 0.00000 0.00888 0.00889 3.81425 R10 4.80209 0.00009 0.00000 0.00901 0.00902 4.81111 R11 2.03329 0.00005 0.00000 0.00011 0.00011 2.03340 R12 2.02988 0.00019 0.00000 0.00012 0.00012 2.03001 R13 2.62702 -0.00013 0.00000 -0.00174 -0.00174 2.62528 R14 2.62559 -0.00017 0.00000 0.00041 0.00040 2.62599 R15 2.03308 0.00010 0.00000 -0.00006 -0.00006 2.03302 R16 2.03390 -0.00023 0.00000 -0.00064 -0.00064 2.03326 R17 2.03061 -0.00012 0.00000 -0.00051 -0.00051 2.03010 A1 1.98494 0.00009 0.00000 0.00144 0.00143 1.98637 A2 2.06768 0.00031 0.00000 0.00892 0.00890 2.07658 A3 1.76867 -0.00083 0.00000 -0.01290 -0.01284 1.75582 A4 2.08075 -0.00029 0.00000 -0.00507 -0.00506 2.07569 A5 1.67877 0.00014 0.00000 0.00414 0.00415 1.68291 A6 1.77789 0.00046 0.00000 -0.00100 -0.00105 1.77685 A7 2.11066 -0.00081 0.00000 -0.00736 -0.00737 2.10329 A8 2.05841 0.00047 0.00000 0.00416 0.00416 2.06258 A9 2.06086 0.00023 0.00000 0.00213 0.00213 2.06299 A10 2.07264 0.00006 0.00000 0.00396 0.00397 2.07661 A11 2.07653 0.00006 0.00000 -0.00255 -0.00255 2.07398 A12 1.77613 0.00003 0.00000 0.00150 0.00148 1.77761 A13 1.98585 0.00001 0.00000 0.00068 0.00067 1.98652 A14 1.75725 -0.00004 0.00000 -0.00105 -0.00105 1.75619 A15 1.68900 -0.00024 0.00000 -0.00448 -0.00448 1.68452 A16 1.26912 0.00028 0.00000 0.00384 0.00385 1.27297 A17 1.75186 0.00042 0.00000 0.00267 0.00272 1.75458 A18 1.69028 -0.00052 0.00000 -0.00612 -0.00612 1.68417 A19 1.78355 -0.00012 0.00000 -0.00638 -0.00644 1.77711 A20 1.98657 -0.00011 0.00000 -0.00001 -0.00002 1.98654 A21 2.07434 -0.00045 0.00000 0.00285 0.00285 2.07719 A22 2.07199 0.00069 0.00000 0.00277 0.00275 2.07474 A23 2.10696 -0.00001 0.00000 -0.00514 -0.00517 2.10179 A24 2.06094 0.00002 0.00000 0.00236 0.00238 2.06332 A25 2.06034 0.00000 0.00000 0.00327 0.00328 2.06362 A26 1.77840 0.00013 0.00000 -0.00002 -0.00005 1.77836 A27 1.75085 0.00018 0.00000 0.00494 0.00494 1.75580 A28 1.68661 -0.00014 0.00000 -0.00248 -0.00248 1.68413 A29 2.07908 -0.00043 0.00000 -0.00166 -0.00165 2.07743 A30 2.07640 0.00014 0.00000 -0.00313 -0.00313 2.07326 A31 1.98288 0.00020 0.00000 0.00351 0.00351 1.98639 A32 1.21704 -0.00011 0.00000 -0.00417 -0.00418 1.21286 D1 3.10777 -0.00059 0.00000 -0.00453 -0.00457 3.10319 D2 0.31749 -0.00029 0.00000 -0.00163 -0.00165 0.31585 D3 -0.62950 -0.00036 0.00000 0.00548 0.00548 -0.62402 D4 2.86342 -0.00007 0.00000 0.00839 0.00840 2.87182 D5 1.18746 -0.00001 0.00000 0.00801 0.00799 1.19545 D6 -1.60281 0.00028 0.00000 0.01092 0.01091 -1.59190 D7 1.05793 -0.00026 0.00000 -0.02517 -0.02518 1.03275 D8 -0.96349 -0.00011 0.00000 -0.02415 -0.02415 -0.98765 D9 -3.08234 -0.00063 0.00000 -0.02335 -0.02338 -3.10572 D10 -0.96240 -0.00021 0.00000 -0.02501 -0.02501 -0.98741 D11 -2.98382 -0.00006 0.00000 -0.02399 -0.02398 -3.00781 D12 1.18052 -0.00058 0.00000 -0.02319 -0.02321 1.15731 D13 -3.08531 -0.00007 0.00000 -0.02071 -0.02071 -3.10601 D14 1.17645 0.00009 0.00000 -0.01969 -0.01968 1.15677 D15 -0.94239 -0.00044 0.00000 -0.01889 -0.01890 -0.96130 D16 -3.10428 0.00023 0.00000 0.00079 0.00080 -3.10348 D17 0.62969 -0.00001 0.00000 -0.00321 -0.00321 0.62648 D18 -1.19691 0.00023 0.00000 0.00213 0.00214 -1.19477 D19 -0.31448 -0.00001 0.00000 -0.00173 -0.00173 -0.31621 D20 -2.86370 -0.00026 0.00000 -0.00573 -0.00574 -2.86944 D21 1.59289 -0.00002 0.00000 -0.00039 -0.00039 1.59250 D22 -2.24853 0.00021 0.00000 0.00314 0.00314 -2.24539 D23 1.45746 -0.00004 0.00000 -0.00182 -0.00182 1.45564 D24 -0.37256 0.00012 0.00000 0.00138 0.00138 -0.37117 D25 0.96185 0.00026 0.00000 -0.00259 -0.00260 0.95925 D26 3.10768 -0.00009 0.00000 -0.00257 -0.00257 3.10511 D27 -1.15908 0.00012 0.00000 0.00151 0.00150 -1.15758 D28 3.10227 0.00033 0.00000 0.00185 0.00184 3.10410 D29 -1.03508 -0.00003 0.00000 0.00187 0.00187 -1.03321 D30 0.98134 0.00018 0.00000 0.00595 0.00594 0.98728 D31 -1.15938 0.00026 0.00000 0.00112 0.00111 -1.15826 D32 0.98646 -0.00009 0.00000 0.00114 0.00114 0.98760 D33 3.00288 0.00012 0.00000 0.00522 0.00522 3.00810 D34 0.80512 0.00000 0.00000 0.00124 0.00123 0.80636 D35 1.18300 -0.00006 0.00000 0.01301 0.01296 1.19596 D36 -1.60185 -0.00008 0.00000 0.01075 0.01072 -1.59113 D37 3.08940 0.00018 0.00000 0.01326 0.01322 3.10262 D38 0.30455 0.00017 0.00000 0.01100 0.01098 0.31553 D39 -0.64813 0.00039 0.00000 0.02330 0.02330 -0.62483 D40 2.85020 0.00037 0.00000 0.02104 0.02106 2.87126 D41 -1.19067 -0.00007 0.00000 -0.00487 -0.00486 -1.19554 D42 -3.09443 -0.00020 0.00000 -0.01018 -0.01017 -3.10460 D43 0.63444 -0.00011 0.00000 -0.00899 -0.00899 0.62545 D44 1.59429 -0.00005 0.00000 -0.00279 -0.00280 1.59149 D45 -0.30947 -0.00018 0.00000 -0.00810 -0.00810 -0.31757 D46 -2.86378 -0.00008 0.00000 -0.00691 -0.00693 -2.87071 D47 -0.38275 0.00008 0.00000 -0.00014 -0.00014 -0.38289 D48 1.53627 0.00018 0.00000 0.00243 0.00241 1.53868 D49 -2.16281 0.00009 0.00000 -0.00072 -0.00074 -2.16356 Item Value Threshold Converged? Maximum Force 0.000884 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.037550 0.001800 NO RMS Displacement 0.008820 0.001200 NO Predicted change in Energy=-6.642238D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020400 0.412955 0.441951 2 1 0 -1.863746 0.952388 0.836505 3 1 0 -1.282778 -0.512348 -0.036600 4 6 0 0.074203 1.126591 -0.029613 5 6 0 1.198557 0.461942 -0.503669 6 1 0 0.180998 2.152935 0.274902 7 1 0 2.046209 1.038774 -0.830037 8 1 0 1.067767 -0.459062 -1.040893 9 6 0 -0.280815 -0.408777 2.132680 10 1 0 -1.129560 -0.983861 2.459402 11 1 0 -0.149181 0.513037 2.668320 12 6 0 0.841997 -1.074927 1.657793 13 6 0 1.936460 -0.360853 1.185268 14 1 0 0.733851 -2.101115 1.353406 15 1 0 2.780336 -0.899305 0.790787 16 1 0 2.198075 0.563351 1.666396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076055 0.000000 3 H 1.074262 1.801469 0.000000 4 C 1.389175 2.129826 2.127808 0.000000 5 C 2.412545 3.378507 2.706366 1.389482 0.000000 6 H 2.121036 2.436738 3.056698 1.075879 2.121569 7 H 3.378416 4.251185 3.757349 2.130069 1.075994 8 H 2.705491 3.756406 2.556659 2.127005 1.074227 9 C 2.020098 2.457339 2.391743 2.675614 3.145956 10 H 2.456241 2.630948 2.544765 3.478254 4.036121 11 H 2.392855 2.547216 3.106936 2.775823 3.446814 12 C 2.675927 3.479306 2.775271 2.878112 2.676009 13 C 3.145524 4.035815 3.446651 2.675149 2.018416 14 H 3.198233 4.042101 2.919433 3.572948 3.199053 15 H 4.036002 4.999836 4.164517 3.478572 2.455735 16 H 3.446805 4.163948 4.021649 2.775701 2.391339 6 7 8 9 10 6 H 0.000000 7 H 2.437469 0.000000 8 H 3.056175 1.801477 0.000000 9 C 3.197966 4.035857 3.448590 0.000000 10 H 4.040927 4.999697 4.166021 1.076028 0.000000 11 H 2.920058 4.163489 4.022959 1.074234 1.801525 12 C 3.573290 3.479534 2.777259 1.389237 2.130236 13 C 3.198366 2.456106 2.391666 2.411679 3.378170 14 H 4.423320 4.043341 2.922414 2.121514 2.437987 15 H 4.042136 2.631000 2.545930 3.378157 4.251907 16 H 2.920896 2.545834 3.106822 2.703211 3.754448 11 12 13 14 15 11 H 0.000000 12 C 2.127258 0.000000 13 C 2.704260 1.389615 0.000000 14 H 3.056556 1.075829 2.122039 0.000000 15 H 3.755251 2.130658 1.075952 2.439055 0.000000 16 H 2.552645 2.126729 1.074282 3.056353 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 -0.973957 1.208219 0.257360 2 1 0 -1.296456 2.128456 -0.197670 3 1 0 -0.818509 1.279970 1.317892 4 6 0 -1.411778 0.003257 -0.277603 5 6 0 -0.978913 -1.204320 0.256293 6 1 0 -1.803664 0.004798 -1.279571 7 1 0 -1.305440 -2.122719 -0.199432 8 1 0 -0.826482 -1.276676 1.317186 9 6 0 0.979401 1.203579 -0.257582 10 1 0 1.304741 2.123090 0.196828 11 1 0 0.825599 1.274525 -1.318379 12 6 0 1.412126 -0.002876 0.278324 13 6 0 0.973302 -1.208092 -0.256389 14 1 0 1.803579 -0.003126 1.280408 15 1 0 1.295406 -2.128807 0.197711 16 1 0 0.820139 -1.278114 -1.317388 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910864 4.0367735 2.4731892 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 231.7945719743 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: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Optimizing the Chair and Boat Transition Structures\b)\818 imaginary opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.000218 0.000113 0.008688 Ang= -1.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321767 A.U. after 11 cycles NFock= 11 Conv=0.80D-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 -0.000012481 0.000303848 -0.000174940 2 1 0.000027265 -0.000050934 0.000042501 3 1 0.000059774 0.000043907 -0.000032819 4 6 -0.000267152 0.000048467 -0.000081597 5 6 0.000025947 -0.000067300 0.000130347 6 1 0.000012980 -0.000023855 -0.000011084 7 1 0.000025580 -0.000017434 0.000000529 8 1 0.000052420 -0.000040429 -0.000008715 9 6 0.000098881 -0.000395909 0.000155437 10 1 0.000020511 0.000008828 0.000011974 11 1 -0.000026743 0.000024730 -0.000057108 12 6 -0.000080227 0.000162383 0.000147761 13 6 -0.000036850 0.000031318 -0.000054513 14 1 0.000015531 0.000013780 -0.000009710 15 1 0.000008804 -0.000040071 -0.000019832 16 1 0.000075758 -0.000001328 -0.000038233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395909 RMS 0.000103009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249665 RMS 0.000050505 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06877 0.00484 0.00842 0.01443 0.01549 Eigenvalues --- 0.01608 0.01856 0.02213 0.02885 0.03164 Eigenvalues --- 0.03681 0.04193 0.04453 0.04992 0.05472 Eigenvalues --- 0.05677 0.05874 0.06105 0.06455 0.06687 Eigenvalues --- 0.06753 0.08133 0.10238 0.11128 0.13018 Eigenvalues --- 0.13195 0.14924 0.17488 0.30222 0.34748 Eigenvalues --- 0.36730 0.39838 0.40390 0.40594 0.40727 Eigenvalues --- 0.40804 0.40858 0.40922 0.41046 0.41614 Eigenvalues --- 0.44622 0.50811 Eigenvectors required to have negative eigenvalues: R4 R9 D42 R13 R3 1 0.55988 -0.47368 -0.17912 -0.16551 -0.15295 R5 R14 D22 R10 D1 1 0.15251 0.15228 -0.15029 -0.14867 -0.14614 RFO step: Lambda0=8.984113219D-07 Lambda=-2.22809742D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095909 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03345 -0.00003 0.00000 -0.00014 -0.00014 2.03331 R2 2.03006 -0.00004 0.00000 -0.00007 -0.00007 2.02999 R3 2.62516 -0.00012 0.00000 0.00020 0.00020 2.62536 R4 3.81743 0.00025 0.00000 0.00009 0.00009 3.81752 R5 2.62574 0.00015 0.00000 -0.00016 -0.00016 2.62558 R6 2.03312 -0.00002 0.00000 -0.00008 -0.00008 2.03304 R7 2.03333 0.00001 0.00000 0.00003 0.00003 2.03336 R8 2.03000 0.00004 0.00000 0.00004 0.00004 2.03003 R9 3.81425 -0.00001 0.00000 0.00308 0.00308 3.81734 R10 4.81111 -0.00001 0.00000 -0.00213 -0.00213 4.80898 R11 2.03340 -0.00002 0.00000 -0.00006 -0.00006 2.03334 R12 2.03001 -0.00001 0.00000 -0.00002 -0.00002 2.02999 R13 2.62528 -0.00015 0.00000 -0.00006 -0.00006 2.62522 R14 2.62599 0.00002 0.00000 -0.00073 -0.00073 2.62526 R15 2.03302 -0.00001 0.00000 0.00004 0.00004 2.03306 R16 2.03326 0.00002 0.00000 0.00008 0.00009 2.03334 R17 2.03010 0.00000 0.00000 -0.00006 -0.00006 2.03004 A1 1.98637 0.00002 0.00000 0.00020 0.00020 1.98657 A2 2.07658 0.00005 0.00000 0.00022 0.00022 2.07679 A3 1.75582 -0.00003 0.00000 -0.00008 -0.00008 1.75575 A4 2.07569 -0.00007 0.00000 -0.00121 -0.00121 2.07448 A5 1.68291 -0.00003 0.00000 0.00047 0.00047 1.68339 A6 1.77685 0.00006 0.00000 0.00099 0.00099 1.77783 A7 2.10329 -0.00010 0.00000 -0.00030 -0.00030 2.10299 A8 2.06258 0.00007 0.00000 0.00053 0.00053 2.06311 A9 2.06299 0.00001 0.00000 -0.00032 -0.00032 2.06267 A10 2.07661 0.00001 0.00000 0.00036 0.00036 2.07696 A11 2.07398 0.00000 0.00000 0.00094 0.00093 2.07491 A12 1.77761 0.00005 0.00000 -0.00006 -0.00006 1.77755 A13 1.98652 -0.00001 0.00000 -0.00006 -0.00006 1.98646 A14 1.75619 -0.00004 0.00000 -0.00071 -0.00071 1.75548 A15 1.68452 -0.00002 0.00000 -0.00148 -0.00148 1.68304 A16 1.27297 0.00002 0.00000 0.00162 0.00162 1.27459 A17 1.75458 0.00007 0.00000 0.00091 0.00091 1.75549 A18 1.68417 -0.00009 0.00000 -0.00097 -0.00097 1.68319 A19 1.77711 -0.00002 0.00000 0.00024 0.00024 1.77735 A20 1.98654 0.00000 0.00000 0.00007 0.00007 1.98662 A21 2.07719 0.00000 0.00000 -0.00051 -0.00051 2.07668 A22 2.07474 0.00001 0.00000 0.00034 0.00034 2.07507 A23 2.10179 0.00011 0.00000 0.00125 0.00125 2.10304 A24 2.06332 -0.00004 0.00000 -0.00026 -0.00026 2.06306 A25 2.06362 -0.00008 0.00000 -0.00069 -0.00069 2.06293 A26 1.77836 -0.00001 0.00000 -0.00073 -0.00073 1.77763 A27 1.75580 0.00002 0.00000 -0.00091 -0.00091 1.75489 A28 1.68413 -0.00001 0.00000 -0.00105 -0.00105 1.68308 A29 2.07743 -0.00003 0.00000 -0.00036 -0.00036 2.07706 A30 2.07326 0.00005 0.00000 0.00173 0.00173 2.07500 A31 1.98639 -0.00002 0.00000 0.00015 0.00015 1.98654 A32 1.21286 -0.00001 0.00000 0.00108 0.00108 1.21394 D1 3.10319 -0.00005 0.00000 -0.00005 -0.00005 3.10315 D2 0.31585 -0.00002 0.00000 0.00030 0.00030 0.31614 D3 -0.62402 -0.00005 0.00000 -0.00144 -0.00144 -0.62546 D4 2.87182 -0.00001 0.00000 -0.00110 -0.00110 2.87072 D5 1.19545 -0.00007 0.00000 -0.00069 -0.00069 1.19475 D6 -1.59190 -0.00004 0.00000 -0.00035 -0.00035 -1.59225 D7 1.03275 -0.00002 0.00000 0.00125 0.00125 1.03400 D8 -0.98765 -0.00002 0.00000 0.00123 0.00123 -0.98642 D9 -3.10572 0.00000 0.00000 0.00112 0.00112 -3.10460 D10 -0.98741 -0.00003 0.00000 0.00093 0.00093 -0.98648 D11 -3.00781 -0.00002 0.00000 0.00091 0.00091 -3.00689 D12 1.15731 -0.00001 0.00000 0.00080 0.00080 1.15811 D13 -3.10601 0.00004 0.00000 0.00180 0.00180 -3.10421 D14 1.15677 0.00004 0.00000 0.00178 0.00178 1.15855 D15 -0.96130 0.00006 0.00000 0.00167 0.00167 -0.95962 D16 -3.10348 -0.00001 0.00000 0.00085 0.00085 -3.10263 D17 0.62648 0.00000 0.00000 -0.00137 -0.00137 0.62511 D18 -1.19477 -0.00002 0.00000 0.00009 0.00009 -1.19467 D19 -0.31621 -0.00003 0.00000 0.00068 0.00068 -0.31554 D20 -2.86944 -0.00002 0.00000 -0.00155 -0.00155 -2.87099 D21 1.59250 -0.00003 0.00000 -0.00008 -0.00008 1.59242 D22 -2.24539 -0.00005 0.00000 0.00091 0.00091 -2.24448 D23 1.45564 -0.00004 0.00000 -0.00132 -0.00132 1.45432 D24 -0.37117 0.00001 0.00000 0.00021 0.00021 -0.37097 D25 0.95925 0.00001 0.00000 0.00046 0.00046 0.95971 D26 3.10511 -0.00002 0.00000 -0.00053 -0.00053 3.10458 D27 -1.15758 -0.00004 0.00000 -0.00085 -0.00085 -1.15843 D28 3.10410 0.00002 0.00000 0.00056 0.00056 3.10467 D29 -1.03321 0.00000 0.00000 -0.00043 -0.00043 -1.03364 D30 0.98728 -0.00002 0.00000 -0.00074 -0.00074 0.98653 D31 -1.15826 0.00000 0.00000 -0.00004 -0.00004 -1.15831 D32 0.98760 -0.00003 0.00000 -0.00104 -0.00104 0.98657 D33 3.00810 -0.00004 0.00000 -0.00135 -0.00135 3.00674 D34 0.80636 -0.00002 0.00000 0.00000 0.00000 0.80636 D35 1.19596 -0.00011 0.00000 -0.00079 -0.00079 1.19517 D36 -1.59113 -0.00007 0.00000 -0.00157 -0.00157 -1.59270 D37 3.10262 -0.00003 0.00000 0.00027 0.00027 3.10289 D38 0.31553 0.00000 0.00000 -0.00051 -0.00051 0.31502 D39 -0.62483 0.00000 0.00000 0.00011 0.00011 -0.62472 D40 2.87126 0.00004 0.00000 -0.00067 -0.00067 2.87059 D41 -1.19554 0.00002 0.00000 0.00014 0.00014 -1.19539 D42 -3.10460 0.00002 0.00000 0.00188 0.00188 -3.10272 D43 0.62545 0.00002 0.00000 -0.00094 -0.00094 0.62450 D44 1.59149 -0.00001 0.00000 0.00101 0.00101 1.59250 D45 -0.31757 -0.00001 0.00000 0.00275 0.00275 -0.31482 D46 -2.87071 -0.00001 0.00000 -0.00008 -0.00008 -2.87078 D47 -0.38289 0.00000 0.00000 0.00018 0.00019 -0.38270 D48 1.53868 -0.00002 0.00000 -0.00144 -0.00144 1.53724 D49 -2.16356 0.00000 0.00000 0.00177 0.00177 -2.16178 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.003820 0.001800 NO RMS Displacement 0.000959 0.001200 YES Predicted change in Energy=-6.648069D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020420 0.413635 0.442387 2 1 0 -1.863634 0.952944 0.837196 3 1 0 -1.282794 -0.510999 -0.037376 4 6 0 0.074024 1.127190 -0.029976 5 6 0 1.197929 0.462079 -0.504206 6 1 0 0.181576 2.153553 0.274063 7 1 0 2.046071 1.038207 -0.830586 8 1 0 1.067736 -0.459897 -1.039945 9 6 0 -0.281354 -0.409462 2.132737 10 1 0 -1.129338 -0.985882 2.458973 11 1 0 -0.151180 0.512366 2.668688 12 6 0 0.842267 -1.074411 1.658166 13 6 0 1.936814 -0.360863 1.186180 14 1 0 0.735092 -2.100830 1.354139 15 1 0 2.779881 -0.899887 0.790627 16 1 0 2.199302 0.563984 1.665529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075982 0.000000 3 H 1.074225 1.801494 0.000000 4 C 1.389278 2.129992 2.127127 0.000000 5 C 2.412355 3.378383 2.705327 1.389399 0.000000 6 H 2.121425 2.437511 3.056339 1.075839 2.121264 7 H 3.378449 4.251418 3.756403 2.130226 1.076008 8 H 2.705691 3.756689 2.555924 2.127521 1.074247 9 C 2.020146 2.457272 2.392191 2.676736 3.146637 10 H 2.457057 2.632185 2.545745 3.479658 4.036483 11 H 2.392016 2.545775 3.106543 2.776961 3.448171 12 C 2.676192 3.479376 2.776360 2.878727 2.676406 13 C 3.146158 4.036247 3.447536 2.676439 2.020047 14 H 3.199320 4.043037 2.921599 3.573919 3.199401 15 H 4.035951 4.999738 4.164390 3.479094 2.456444 16 H 3.447505 4.164717 4.022494 2.776463 2.391837 6 7 8 9 10 6 H 0.000000 7 H 2.437332 0.000000 8 H 3.056472 1.801468 0.000000 9 C 3.199690 4.036574 3.447970 0.000000 10 H 4.043313 5.000136 4.164880 1.075996 0.000000 11 H 2.922063 4.165254 4.023060 1.074224 1.801533 12 C 3.573794 3.479395 2.776377 1.389207 2.129872 13 C 3.199236 2.456965 2.391806 2.412178 3.378157 14 H 4.424107 4.042925 2.921464 2.121344 2.437184 15 H 4.042466 2.631163 2.544804 3.378303 4.251208 16 H 2.921323 2.545380 3.106182 2.705463 3.756525 11 12 13 14 15 11 H 0.000000 12 C 2.127429 0.000000 13 C 2.705565 1.389229 0.000000 14 H 3.056520 1.075851 2.121281 0.000000 15 H 3.756686 2.130125 1.075997 2.437411 0.000000 16 H 2.556121 2.127424 1.074252 3.056486 1.801512 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974050 1.208262 0.256787 2 1 0 -1.296287 2.128480 -0.198297 3 1 0 -0.819837 1.279509 1.317495 4 6 0 -1.412439 0.003137 -0.277611 5 6 0 -0.979502 -1.204087 0.256810 6 1 0 -1.804483 0.003802 -1.279475 7 1 0 -1.305444 -2.122929 -0.198474 8 1 0 -0.825166 -1.276409 1.317450 9 6 0 0.979705 1.204024 -0.256840 10 1 0 1.305778 2.122670 0.198719 11 1 0 0.825608 1.276450 -1.317483 12 6 0 1.412209 -0.003073 0.277720 13 6 0 0.974125 -1.208147 -0.256916 14 1 0 1.804415 -0.004080 1.279533 15 1 0 1.295607 -2.128525 0.198412 16 1 0 0.819520 -1.279664 -1.317576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909026 4.0346492 2.4721057 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 231.7714098749 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: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Optimizing the Chair and Boat Transition Structures\b)\818 imaginary opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 -0.000021 -0.000005 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) = -231.619322299 A.U. after 9 cycles NFock= 9 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 -0.000024920 0.000075198 -0.000075281 2 1 -0.000015430 -0.000022220 0.000035472 3 1 -0.000016617 -0.000018771 0.000018766 4 6 0.000110921 -0.000073824 -0.000066880 5 6 -0.000076489 0.000063217 0.000023204 6 1 -0.000020688 0.000003070 0.000011075 7 1 -0.000002388 -0.000007095 0.000003940 8 1 -0.000023225 0.000019502 -0.000010926 9 6 -0.000083133 -0.000059279 -0.000027681 10 1 -0.000024179 0.000032437 0.000009008 11 1 0.000021494 -0.000004454 0.000007083 12 6 0.000106054 0.000003721 0.000109862 13 6 0.000061129 0.000001484 -0.000076876 14 1 -0.000019072 0.000018701 -0.000015848 15 1 0.000012468 -0.000002507 0.000030916 16 1 -0.000005924 -0.000029180 0.000024166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110921 RMS 0.000045454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079218 RMS 0.000018234 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07040 0.00477 0.00871 0.01446 0.01551 Eigenvalues --- 0.01646 0.01825 0.02278 0.02938 0.03233 Eigenvalues --- 0.03704 0.04201 0.04466 0.04983 0.05629 Eigenvalues --- 0.05717 0.05869 0.06091 0.06474 0.06749 Eigenvalues --- 0.06779 0.08216 0.10019 0.10980 0.13072 Eigenvalues --- 0.13207 0.14948 0.17525 0.30376 0.34746 Eigenvalues --- 0.36738 0.39882 0.40390 0.40597 0.40726 Eigenvalues --- 0.40804 0.40858 0.40923 0.41054 0.41639 Eigenvalues --- 0.44649 0.50817 Eigenvectors required to have negative eigenvalues: R4 R9 D42 R13 R5 1 0.55056 -0.48232 -0.18722 -0.16974 0.16005 R3 R14 D22 R10 D1 1 -0.15494 0.15169 -0.14992 -0.14663 -0.13418 RFO step: Lambda0=4.541659562D-09 Lambda=-3.23197436D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019350 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03331 0.00001 0.00000 0.00003 0.00003 2.03334 R2 2.02999 0.00001 0.00000 0.00004 0.00004 2.03003 R3 2.62536 0.00003 0.00000 -0.00003 -0.00003 2.62533 R4 3.81752 0.00003 0.00000 0.00064 0.00064 3.81816 R5 2.62558 -0.00008 0.00000 -0.00026 -0.00026 2.62533 R6 2.03304 0.00000 0.00000 0.00002 0.00002 2.03306 R7 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03334 R8 2.03003 -0.00002 0.00000 -0.00003 -0.00003 2.03000 R9 3.81734 0.00003 0.00000 0.00048 0.00048 3.81781 R10 4.80898 0.00003 0.00000 0.00076 0.00076 4.80974 R11 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R12 2.02999 0.00000 0.00000 0.00002 0.00002 2.03001 R13 2.62522 0.00006 0.00000 0.00011 0.00011 2.62533 R14 2.62526 0.00003 0.00000 0.00007 0.00007 2.62533 R15 2.03306 -0.00001 0.00000 -0.00002 -0.00002 2.03304 R16 2.03334 -0.00002 0.00000 -0.00002 -0.00002 2.03332 R17 2.03004 -0.00002 0.00000 -0.00002 -0.00002 2.03002 A1 1.98657 -0.00001 0.00000 -0.00009 -0.00009 1.98647 A2 2.07679 0.00002 0.00000 0.00038 0.00038 2.07717 A3 1.75575 -0.00002 0.00000 -0.00060 -0.00060 1.75515 A4 2.07448 0.00001 0.00000 0.00036 0.00036 2.07484 A5 1.68339 -0.00001 0.00000 -0.00027 -0.00027 1.68312 A6 1.77783 -0.00001 0.00000 -0.00031 -0.00031 1.77752 A7 2.10299 0.00003 0.00000 0.00025 0.00025 2.10324 A8 2.06311 -0.00003 0.00000 -0.00028 -0.00028 2.06283 A9 2.06267 0.00001 0.00000 0.00011 0.00011 2.06278 A10 2.07696 0.00000 0.00000 0.00014 0.00014 2.07710 A11 2.07491 -0.00001 0.00000 -0.00010 -0.00010 2.07481 A12 1.77755 0.00002 0.00000 -0.00001 -0.00001 1.77754 A13 1.98646 0.00000 0.00000 0.00009 0.00009 1.98655 A14 1.75548 -0.00001 0.00000 -0.00024 -0.00024 1.75524 A15 1.68304 0.00000 0.00000 0.00003 0.00003 1.68307 A16 1.27459 0.00001 0.00000 -0.00003 -0.00003 1.27457 A17 1.75549 -0.00002 0.00000 -0.00036 -0.00036 1.75513 A18 1.68319 0.00001 0.00000 0.00013 0.00013 1.68332 A19 1.77735 0.00000 0.00000 0.00024 0.00024 1.77759 A20 1.98662 -0.00001 0.00000 -0.00007 -0.00007 1.98655 A21 2.07668 0.00004 0.00000 0.00035 0.00035 2.07703 A22 2.07507 -0.00003 0.00000 -0.00030 -0.00030 2.07477 A23 2.10304 0.00001 0.00000 0.00000 0.00000 2.10304 A24 2.06306 -0.00002 0.00000 -0.00017 -0.00017 2.06289 A25 2.06293 0.00001 0.00000 0.00002 0.00002 2.06295 A26 1.77763 -0.00001 0.00000 0.00004 0.00004 1.77767 A27 1.75489 0.00001 0.00000 0.00013 0.00013 1.75502 A28 1.68308 0.00001 0.00000 0.00018 0.00018 1.68326 A29 2.07706 0.00001 0.00000 0.00003 0.00003 2.07709 A30 2.07500 -0.00002 0.00000 -0.00023 -0.00023 2.07476 A31 1.98654 0.00000 0.00000 0.00001 0.00001 1.98655 A32 1.21394 -0.00001 0.00000 -0.00012 -0.00012 1.21383 D1 3.10315 -0.00002 0.00000 -0.00062 -0.00062 3.10253 D2 0.31614 -0.00002 0.00000 -0.00088 -0.00088 0.31526 D3 -0.62546 0.00001 0.00000 0.00054 0.00054 -0.62492 D4 2.87072 0.00001 0.00000 0.00028 0.00028 2.87100 D5 1.19475 0.00000 0.00000 0.00016 0.00016 1.19491 D6 -1.59225 -0.00001 0.00000 -0.00011 -0.00011 -1.59236 D7 1.03400 -0.00002 0.00000 -0.00027 -0.00027 1.03373 D8 -0.98642 -0.00002 0.00000 -0.00015 -0.00015 -0.98657 D9 -3.10460 0.00001 0.00000 0.00006 0.00006 -3.10454 D10 -0.98648 0.00000 0.00000 0.00003 0.00003 -0.98644 D11 -3.00689 0.00000 0.00000 0.00015 0.00015 -3.00675 D12 1.15811 0.00003 0.00000 0.00036 0.00036 1.15847 D13 -3.10421 -0.00001 0.00000 -0.00018 -0.00018 -3.10439 D14 1.15855 0.00000 0.00000 -0.00007 -0.00007 1.15849 D15 -0.95962 0.00002 0.00000 0.00014 0.00014 -0.95948 D16 -3.10263 0.00000 0.00000 -0.00005 -0.00005 -3.10268 D17 0.62511 0.00000 0.00000 -0.00031 -0.00031 0.62479 D18 -1.19467 0.00000 0.00000 -0.00030 -0.00030 -1.19497 D19 -0.31554 -0.00001 0.00000 0.00013 0.00013 -0.31540 D20 -2.87099 0.00000 0.00000 -0.00012 -0.00012 -2.87111 D21 1.59242 -0.00001 0.00000 -0.00011 -0.00011 1.59231 D22 -2.24448 -0.00001 0.00000 0.00008 0.00008 -2.24440 D23 1.45432 -0.00001 0.00000 -0.00019 -0.00019 1.45413 D24 -0.37097 0.00001 0.00000 0.00005 0.00005 -0.37092 D25 0.95971 -0.00002 0.00000 -0.00011 -0.00011 0.95959 D26 3.10458 -0.00001 0.00000 -0.00002 -0.00002 3.10456 D27 -1.15843 0.00000 0.00000 0.00007 0.00007 -1.15836 D28 3.10467 -0.00001 0.00000 -0.00006 -0.00006 3.10461 D29 -1.03364 0.00000 0.00000 0.00004 0.00004 -1.03361 D30 0.98653 0.00001 0.00000 0.00012 0.00012 0.98665 D31 -1.15831 -0.00001 0.00000 -0.00001 -0.00001 -1.15831 D32 0.98657 0.00000 0.00000 0.00009 0.00009 0.98665 D33 3.00674 0.00001 0.00000 0.00017 0.00017 3.00692 D34 0.80636 0.00000 0.00000 0.00005 0.00005 0.80641 D35 1.19517 -0.00001 0.00000 -0.00023 -0.00023 1.19494 D36 -1.59270 0.00002 0.00000 0.00023 0.00023 -1.59247 D37 3.10289 -0.00001 0.00000 -0.00037 -0.00037 3.10252 D38 0.31502 0.00001 0.00000 0.00009 0.00009 0.31511 D39 -0.62472 -0.00002 0.00000 -0.00043 -0.00043 -0.62515 D40 2.87059 0.00001 0.00000 0.00003 0.00003 2.87062 D41 -1.19539 0.00003 0.00000 0.00036 0.00036 -1.19504 D42 -3.10272 0.00002 0.00000 0.00016 0.00016 -3.10256 D43 0.62450 0.00003 0.00000 0.00052 0.00051 0.62502 D44 1.59250 0.00000 0.00000 -0.00014 -0.00014 1.59236 D45 -0.31482 -0.00001 0.00000 -0.00034 -0.00034 -0.31516 D46 -2.87078 0.00000 0.00000 0.00002 0.00002 -2.87077 D47 -0.38270 0.00000 0.00000 0.00003 0.00003 -0.38267 D48 1.53724 0.00000 0.00000 0.00018 0.00018 1.53741 D49 -2.16178 -0.00001 0.00000 -0.00024 -0.00024 -2.16202 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000687 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-1.593246D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0201 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3894 -DE/DX = -0.0001 ! ! R6 R(4,6) 1.0758 -DE/DX = 0.0 ! ! R7 R(5,7) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(5,13) 2.02 -DE/DX = 0.0 ! ! R10 R(8,15) 2.5448 -DE/DX = 0.0 ! ! R11 R(9,10) 1.076 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R13 R(9,12) 1.3892 -DE/DX = 0.0001 ! ! R14 R(12,13) 1.3892 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R16 R(13,15) 1.076 -DE/DX = 0.0 ! ! R17 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8219 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.9914 -DE/DX = 0.0 ! ! A3 A(2,1,9) 100.5969 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8587 -DE/DX = 0.0 ! ! A5 A(3,1,9) 96.4509 -DE/DX = 0.0 ! ! A6 A(4,1,9) 101.8624 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.4926 -DE/DX = 0.0 ! ! A8 A(1,4,6) 118.2072 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1825 -DE/DX = 0.0 ! ! A10 A(4,5,7) 119.0013 -DE/DX = 0.0 ! ! A11 A(4,5,8) 118.8837 -DE/DX = 0.0 ! ! A12 A(4,5,13) 101.846 -DE/DX = 0.0 ! ! A13 A(7,5,8) 113.8156 -DE/DX = 0.0 ! ! A14 A(7,5,13) 100.5816 -DE/DX = 0.0 ! ! A15 A(8,5,13) 96.4313 -DE/DX = 0.0 ! ! A16 A(5,8,15) 73.0288 -DE/DX = 0.0 ! ! A17 A(1,9,10) 100.5822 -DE/DX = 0.0 ! ! A18 A(1,9,11) 96.4399 -DE/DX = 0.0 ! ! A19 A(1,9,12) 101.8346 -DE/DX = 0.0 ! ! A20 A(10,9,11) 113.8247 -DE/DX = 0.0 ! ! A21 A(10,9,12) 118.9851 -DE/DX = 0.0 ! ! A22 A(11,9,12) 118.8929 -DE/DX = 0.0 ! ! A23 A(9,12,13) 120.4952 -DE/DX = 0.0 ! ! A24 A(9,12,14) 118.2048 -DE/DX = 0.0 ! ! A25 A(13,12,14) 118.1971 -DE/DX = 0.0 ! ! A26 A(5,13,12) 101.8506 -DE/DX = 0.0 ! ! A27 A(5,13,15) 100.5477 -DE/DX = 0.0 ! ! A28 A(5,13,16) 96.4331 -DE/DX = 0.0 ! ! A29 A(12,13,15) 119.0068 -DE/DX = 0.0 ! ! A30 A(12,13,16) 118.8885 -DE/DX = 0.0 ! ! A31 A(15,13,16) 113.8203 -DE/DX = 0.0 ! ! A32 A(8,15,13) 69.5538 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.7972 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 18.1136 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -35.8362 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 164.4802 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) 68.4543 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) -91.2293 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 59.2438 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.5177 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -177.8804 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.5209 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -172.2824 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 66.3549 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -177.8582 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 66.3803 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.9824 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) -177.7673 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) 35.816 -DE/DX = 0.0 ! ! D18 D(1,4,5,13) -68.4498 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) -18.0789 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) -164.4956 -DE/DX = 0.0 ! ! D21 D(6,4,5,13) 91.2387 -DE/DX = 0.0 ! ! D22 D(4,5,8,15) -128.5994 -DE/DX = 0.0 ! ! D23 D(7,5,8,15) 83.3262 -DE/DX = 0.0 ! ! D24 D(13,5,8,15) -21.255 -DE/DX = 0.0 ! ! D25 D(4,5,13,12) 54.9872 -DE/DX = 0.0 ! ! D26 D(4,5,13,15) 177.8794 -DE/DX = 0.0 ! ! D27 D(4,5,13,16) -66.3729 -DE/DX = 0.0 ! ! D28 D(7,5,13,12) 177.8843 -DE/DX = 0.0 ! ! D29 D(7,5,13,15) -59.2234 -DE/DX = 0.0 ! ! D30 D(7,5,13,16) 56.5242 -DE/DX = 0.0 ! ! D31 D(8,5,13,12) -66.3661 -DE/DX = 0.0 ! ! D32 D(8,5,13,15) 56.5261 -DE/DX = 0.0 ! ! D33 D(8,5,13,16) 172.2738 -DE/DX = 0.0 ! ! D34 D(5,8,15,13) 46.2009 -DE/DX = 0.0 ! ! D35 D(1,9,12,13) 68.4783 -DE/DX = 0.0 ! ! D36 D(1,9,12,14) -91.255 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) 177.7824 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 18.0491 -DE/DX = 0.0 ! ! D39 D(11,9,12,13) -35.7939 -DE/DX = 0.0 ! ! D40 D(11,9,12,14) 164.4728 -DE/DX = 0.0 ! ! D41 D(9,12,13,5) -68.491 -DE/DX = 0.0 ! ! D42 D(9,12,13,15) -177.7726 -DE/DX = 0.0 ! ! D43 D(9,12,13,16) 35.7814 -DE/DX = 0.0 ! ! D44 D(14,12,13,5) 91.2438 -DE/DX = 0.0 ! ! D45 D(14,12,13,15) -18.0378 -DE/DX = 0.0 ! ! D46 D(14,12,13,16) -164.4837 -DE/DX = 0.0 ! ! D47 D(5,13,15,8) -21.9271 -DE/DX = 0.0 ! ! D48 D(12,13,15,8) 88.0772 -DE/DX = 0.0 ! ! D49 D(16,13,15,8) -123.8611 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020420 0.413635 0.442387 2 1 0 -1.863634 0.952944 0.837196 3 1 0 -1.282794 -0.510999 -0.037376 4 6 0 0.074024 1.127190 -0.029976 5 6 0 1.197929 0.462079 -0.504206 6 1 0 0.181576 2.153553 0.274063 7 1 0 2.046071 1.038207 -0.830586 8 1 0 1.067736 -0.459897 -1.039945 9 6 0 -0.281354 -0.409462 2.132737 10 1 0 -1.129338 -0.985882 2.458973 11 1 0 -0.151180 0.512366 2.668688 12 6 0 0.842267 -1.074411 1.658166 13 6 0 1.936814 -0.360863 1.186180 14 1 0 0.735092 -2.100830 1.354139 15 1 0 2.779881 -0.899887 0.790627 16 1 0 2.199302 0.563984 1.665529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075982 0.000000 3 H 1.074225 1.801494 0.000000 4 C 1.389278 2.129992 2.127127 0.000000 5 C 2.412355 3.378383 2.705327 1.389399 0.000000 6 H 2.121425 2.437511 3.056339 1.075839 2.121264 7 H 3.378449 4.251418 3.756403 2.130226 1.076008 8 H 2.705691 3.756689 2.555924 2.127521 1.074247 9 C 2.020146 2.457272 2.392191 2.676736 3.146637 10 H 2.457057 2.632185 2.545745 3.479658 4.036483 11 H 2.392016 2.545775 3.106543 2.776961 3.448171 12 C 2.676192 3.479376 2.776360 2.878727 2.676406 13 C 3.146158 4.036247 3.447536 2.676439 2.020047 14 H 3.199320 4.043037 2.921599 3.573919 3.199401 15 H 4.035951 4.999738 4.164390 3.479094 2.456444 16 H 3.447505 4.164717 4.022494 2.776463 2.391837 6 7 8 9 10 6 H 0.000000 7 H 2.437332 0.000000 8 H 3.056472 1.801468 0.000000 9 C 3.199690 4.036574 3.447970 0.000000 10 H 4.043313 5.000136 4.164880 1.075996 0.000000 11 H 2.922063 4.165254 4.023060 1.074224 1.801533 12 C 3.573794 3.479395 2.776377 1.389207 2.129872 13 C 3.199236 2.456965 2.391806 2.412178 3.378157 14 H 4.424107 4.042925 2.921464 2.121344 2.437184 15 H 4.042466 2.631163 2.544804 3.378303 4.251208 16 H 2.921323 2.545380 3.106182 2.705463 3.756525 11 12 13 14 15 11 H 0.000000 12 C 2.127429 0.000000 13 C 2.705565 1.389229 0.000000 14 H 3.056520 1.075851 2.121281 0.000000 15 H 3.756686 2.130125 1.075997 2.437411 0.000000 16 H 2.556121 2.127424 1.074252 3.056486 1.801512 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974050 1.208262 0.256787 2 1 0 -1.296287 2.128480 -0.198297 3 1 0 -0.819837 1.279509 1.317495 4 6 0 -1.412439 0.003137 -0.277611 5 6 0 -0.979502 -1.204087 0.256810 6 1 0 -1.804483 0.003802 -1.279475 7 1 0 -1.305444 -2.122929 -0.198474 8 1 0 -0.825166 -1.276409 1.317450 9 6 0 0.979705 1.204024 -0.256840 10 1 0 1.305778 2.122670 0.198719 11 1 0 0.825608 1.276450 -1.317483 12 6 0 1.412209 -0.003073 0.277720 13 6 0 0.974125 -1.208147 -0.256916 14 1 0 1.804415 -0.004080 1.279533 15 1 0 1.295607 -2.128525 0.198412 16 1 0 0.819520 -1.279664 -1.317576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909026 4.0346492 2.4721057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15032 -1.10057 -1.03223 -0.95525 -0.87200 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65471 -0.63080 -0.60686 Alpha occ. eigenvalues -- -0.57221 -0.52885 -0.50797 -0.50756 -0.50292 Alpha occ. eigenvalues -- -0.47903 -0.33717 -0.28100 Alpha virt. eigenvalues -- 0.14411 0.20688 0.28000 0.28801 0.30970 Alpha virt. eigenvalues -- 0.32785 0.33096 0.34115 0.37755 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38824 0.41868 0.53026 0.53983 Alpha virt. eigenvalues -- 0.57309 0.57352 0.88004 0.88850 0.89375 Alpha virt. eigenvalues -- 0.93599 0.97942 0.98263 1.06954 1.07133 Alpha virt. eigenvalues -- 1.07494 1.09165 1.12137 1.14698 1.20028 Alpha virt. eigenvalues -- 1.26123 1.28950 1.29579 1.31546 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38375 1.40631 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48854 1.61270 1.62738 1.67703 Alpha virt. eigenvalues -- 1.77738 1.95864 2.00070 2.28239 2.30834 Alpha virt. eigenvalues -- 2.75436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373329 0.387646 0.397104 0.438431 -0.112874 -0.042357 2 H 0.387646 0.471774 -0.024072 -0.044498 0.003388 -0.002380 3 H 0.397104 -0.024072 0.474418 -0.049750 0.000550 0.002274 4 C 0.438431 -0.044498 -0.049750 5.303868 0.438455 0.407698 5 C -0.112874 0.003388 0.000550 0.438455 5.373396 -0.042392 6 H -0.042357 -0.002380 0.002274 0.407698 -0.042392 0.468733 7 H 0.003386 -0.000062 -0.000042 -0.044477 0.387629 -0.002377 8 H 0.000557 -0.000042 0.001855 -0.049689 0.397076 0.002273 9 C 0.093302 -0.010542 -0.021021 -0.055821 -0.018436 0.000217 10 H -0.010545 -0.000293 -0.000562 0.001084 0.000187 -0.000016 11 H -0.021023 -0.000563 0.000959 -0.006392 0.000460 0.000397 12 C -0.055908 0.001085 -0.006400 -0.052713 -0.055873 0.000010 13 C -0.018457 0.000187 0.000461 -0.055872 0.093269 0.000217 14 H 0.000216 -0.000016 0.000397 0.000010 0.000217 0.000004 15 H 0.000187 0.000000 -0.000011 0.001086 -0.010571 -0.000016 16 H 0.000461 -0.000011 -0.000005 -0.006400 -0.021032 0.000398 7 8 9 10 11 12 1 C 0.003386 0.000557 0.093302 -0.010545 -0.021023 -0.055908 2 H -0.000062 -0.000042 -0.010542 -0.000293 -0.000563 0.001085 3 H -0.000042 0.001855 -0.021021 -0.000562 0.000959 -0.006400 4 C -0.044477 -0.049689 -0.055821 0.001084 -0.006392 -0.052713 5 C 0.387629 0.397076 -0.018436 0.000187 0.000460 -0.055873 6 H -0.002377 0.002273 0.000217 -0.000016 0.000397 0.000010 7 H 0.471778 -0.024080 0.000187 0.000000 -0.000011 0.001086 8 H -0.024080 0.474393 0.000461 -0.000011 -0.000005 -0.006400 9 C 0.000187 0.000461 5.373199 0.387647 0.397112 0.438426 10 H 0.000000 -0.000011 0.387647 0.471781 -0.024064 -0.044528 11 H -0.000011 -0.000005 0.397112 -0.024064 0.474297 -0.049695 12 C 0.001086 -0.006400 0.438426 -0.044528 -0.049695 5.303998 13 C -0.010550 -0.021041 -0.112913 0.003390 0.000556 0.438418 14 H -0.000016 0.000398 -0.042344 -0.002380 0.002271 0.407713 15 H -0.000294 -0.000565 0.003387 -0.000062 -0.000042 -0.044488 16 H -0.000563 0.000961 0.000557 -0.000042 0.001852 -0.049702 13 14 15 16 1 C -0.018457 0.000216 0.000187 0.000461 2 H 0.000187 -0.000016 0.000000 -0.000011 3 H 0.000461 0.000397 -0.000011 -0.000005 4 C -0.055872 0.000010 0.001086 -0.006400 5 C 0.093269 0.000217 -0.010571 -0.021032 6 H 0.000217 0.000004 -0.000016 0.000398 7 H -0.010550 -0.000016 -0.000294 -0.000563 8 H -0.021041 0.000398 -0.000565 0.000961 9 C -0.112913 -0.042344 0.003387 0.000557 10 H 0.003390 -0.002380 -0.000062 -0.000042 11 H 0.000556 0.002271 -0.000042 0.001852 12 C 0.438418 0.407713 -0.044488 -0.049702 13 C 5.373401 -0.042358 0.387638 0.397111 14 H -0.042358 0.468610 -0.002376 0.002271 15 H 0.387638 -0.002376 0.471759 -0.024067 16 H 0.397111 0.002271 -0.024067 0.474331 Mulliken charges: 1 1 C -0.433455 2 H 0.218399 3 H 0.223844 4 C -0.225020 5 C -0.433448 6 H 0.207317 7 H 0.218408 8 H 0.223860 9 C -0.433419 10 H 0.218414 11 H 0.223889 12 C -0.225028 13 C -0.433456 14 H 0.207382 15 H 0.218435 16 H 0.223878 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008788 4 C -0.017703 5 C 0.008820 9 C 0.008884 12 C -0.017646 13 C 0.008857 Electronic spatial extent (au): = 569.8177 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= -0.0006 Z= 0.0000 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3739 YY= -35.6439 ZZ= -36.8760 XY= 0.0205 XZ= 2.0274 YZ= -0.0052 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4093 YY= 3.3207 ZZ= 2.0886 XY= 0.0205 XZ= 2.0274 YZ= -0.0052 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0047 YYY= -0.0051 ZZZ= -0.0007 XYY= -0.0014 XXY= 0.0049 XXZ= 0.0010 XZZ= 0.0024 YZZ= -0.0003 YYZ= -0.0003 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5354 YYYY= -308.2202 ZZZZ= -86.4987 XXXY= 0.1398 XXXZ= 13.2465 YYYX= 0.0427 YYYZ= -0.0290 ZZZX= 2.6578 ZZZY= -0.0082 XXYY= -111.4650 XXZZ= -73.4485 YYZZ= -68.8213 XXYZ= -0.0100 YYXZ= 4.0265 ZZXY= 0.0058 N-N= 2.317714098749D+02 E-N=-1.001884151415D+03 KE= 2.312272040899D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RHF|3-21G|C6H10|DV1111|16-Mar-2014| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Ca rd Required||0,1|C,-1.0204200586,0.4136348246,0.4423872567|H,-1.863633 7523,0.9529444047,0.8371962317|H,-1.2827937348,-0.5109988913,-0.037375 531|C,0.0740235559,1.1271895593,-0.0299759011|C,1.1979286598,0.4620788 753,-0.5042061041|H,0.18157558,2.1535531265,0.2740629439|H,2.046070868 ,1.0382072418,-0.830585883|H,1.0677357173,-0.4598973965,-1.0399452714| C,-0.2813535375,-0.4094618409,2.1327365517|H,-1.1293378705,-0.98588223 2,2.4589732002|H,-0.1511797888,0.5123663234,2.6686881778|C,0.842266714 ,-1.0744109706,1.6581663104|C,1.9368144935,-0.3608630276,1.1861795862| H,0.7350921722,-2.1008301728,1.3541393726|H,2.7798809315,-0.8998872933 ,0.7906268664|H,2.1993015604,0.5639835994,1.6655293728||Version=EM64W- G09RevD.01|State=1-A|HF=-231.6193223|RMSD=6.490e-009|RMSF=4.545e-005|D ipole=0.0003143,-0.0002232,0.0001467|Quadrupole=1.5433989,0.8386616,-2 .3820605,0.9707084,-2.1184884,2.1913822|PG=C01 [X(C6H10)]||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 16 13:37:43 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Optimizing the Chair and Boat Transition Structures\b)\818 imaginary opt+freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0204200586,0.4136348246,0.4423872567 H,0,-1.8636337523,0.9529444047,0.8371962317 H,0,-1.2827937348,-0.5109988913,-0.037375531 C,0,0.0740235559,1.1271895593,-0.0299759011 C,0,1.1979286598,0.4620788753,-0.5042061041 H,0,0.18157558,2.1535531265,0.2740629439 H,0,2.046070868,1.0382072418,-0.830585883 H,0,1.0677357173,-0.4598973965,-1.0399452714 C,0,-0.2813535375,-0.4094618409,2.1327365517 H,0,-1.1293378705,-0.985882232,2.4589732002 H,0,-0.1511797888,0.5123663234,2.6686881778 C,0,0.842266714,-1.0744109706,1.6581663104 C,0,1.9368144935,-0.3608630276,1.1861795862 H,0,0.7350921722,-2.1008301728,1.3541393726 H,0,2.7798809315,-0.8998872933,0.7906268664 H,0,2.1993015604,0.5639835994,1.6655293728 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0201 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3894 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0758 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(5,13) 2.02 calculate D2E/DX2 analytically ! ! R10 R(8,15) 2.5448 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.3892 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0759 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8219 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.9914 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 100.5969 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8587 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 96.4509 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 101.8624 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.4926 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 118.2072 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1825 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 119.0013 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 118.8837 calculate D2E/DX2 analytically ! ! A12 A(4,5,13) 101.846 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 113.8156 calculate D2E/DX2 analytically ! ! A14 A(7,5,13) 100.5816 calculate D2E/DX2 analytically ! ! A15 A(8,5,13) 96.4313 calculate D2E/DX2 analytically ! ! A16 A(5,8,15) 73.0288 calculate D2E/DX2 analytically ! ! A17 A(1,9,10) 100.5822 calculate D2E/DX2 analytically ! ! A18 A(1,9,11) 96.4399 calculate D2E/DX2 analytically ! ! A19 A(1,9,12) 101.8346 calculate D2E/DX2 analytically ! ! A20 A(10,9,11) 113.8247 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 118.9851 calculate D2E/DX2 analytically ! ! A22 A(11,9,12) 118.8929 calculate D2E/DX2 analytically ! ! A23 A(9,12,13) 120.4952 calculate D2E/DX2 analytically ! ! A24 A(9,12,14) 118.2048 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 118.1971 calculate D2E/DX2 analytically ! ! A26 A(5,13,12) 101.8506 calculate D2E/DX2 analytically ! ! A27 A(5,13,15) 100.5477 calculate D2E/DX2 analytically ! ! A28 A(5,13,16) 96.4331 calculate D2E/DX2 analytically ! ! A29 A(12,13,15) 119.0068 calculate D2E/DX2 analytically ! ! A30 A(12,13,16) 118.8885 calculate D2E/DX2 analytically ! ! A31 A(15,13,16) 113.8203 calculate D2E/DX2 analytically ! ! A32 A(8,15,13) 69.5538 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 177.7972 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 18.1136 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -35.8362 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 164.4802 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) 68.4543 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) -91.2293 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 59.2438 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -56.5177 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -177.8804 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) -56.5209 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -172.2824 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) 66.3549 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) -177.8582 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) 66.3803 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) -54.9824 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) -177.7673 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) 35.816 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,13) -68.4498 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,7) -18.0789 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,8) -164.4956 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,13) 91.2387 calculate D2E/DX2 analytically ! ! D22 D(4,5,8,15) -128.5994 calculate D2E/DX2 analytically ! ! D23 D(7,5,8,15) 83.3262 calculate D2E/DX2 analytically ! ! D24 D(13,5,8,15) -21.255 calculate D2E/DX2 analytically ! ! D25 D(4,5,13,12) 54.9872 calculate D2E/DX2 analytically ! ! D26 D(4,5,13,15) 177.8794 calculate D2E/DX2 analytically ! ! D27 D(4,5,13,16) -66.3729 calculate D2E/DX2 analytically ! ! D28 D(7,5,13,12) 177.8843 calculate D2E/DX2 analytically ! ! D29 D(7,5,13,15) -59.2234 calculate D2E/DX2 analytically ! ! D30 D(7,5,13,16) 56.5242 calculate D2E/DX2 analytically ! ! D31 D(8,5,13,12) -66.3661 calculate D2E/DX2 analytically ! ! D32 D(8,5,13,15) 56.5261 calculate D2E/DX2 analytically ! ! D33 D(8,5,13,16) 172.2738 calculate D2E/DX2 analytically ! ! D34 D(5,8,15,13) 46.2009 calculate D2E/DX2 analytically ! ! D35 D(1,9,12,13) 68.4783 calculate D2E/DX2 analytically ! ! D36 D(1,9,12,14) -91.255 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) 177.7824 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 18.0491 calculate D2E/DX2 analytically ! ! D39 D(11,9,12,13) -35.7939 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,14) 164.4728 calculate D2E/DX2 analytically ! ! D41 D(9,12,13,5) -68.491 calculate D2E/DX2 analytically ! ! D42 D(9,12,13,15) -177.7726 calculate D2E/DX2 analytically ! ! D43 D(9,12,13,16) 35.7814 calculate D2E/DX2 analytically ! ! D44 D(14,12,13,5) 91.2438 calculate D2E/DX2 analytically ! ! D45 D(14,12,13,15) -18.0378 calculate D2E/DX2 analytically ! ! D46 D(14,12,13,16) -164.4837 calculate D2E/DX2 analytically ! ! D47 D(5,13,15,8) -21.9271 calculate D2E/DX2 analytically ! ! D48 D(12,13,15,8) 88.0772 calculate D2E/DX2 analytically ! ! D49 D(16,13,15,8) -123.8611 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 -1.020420 0.413635 0.442387 2 1 0 -1.863634 0.952944 0.837196 3 1 0 -1.282794 -0.510999 -0.037376 4 6 0 0.074024 1.127190 -0.029976 5 6 0 1.197929 0.462079 -0.504206 6 1 0 0.181576 2.153553 0.274063 7 1 0 2.046071 1.038207 -0.830586 8 1 0 1.067736 -0.459897 -1.039945 9 6 0 -0.281354 -0.409462 2.132737 10 1 0 -1.129338 -0.985882 2.458973 11 1 0 -0.151180 0.512366 2.668688 12 6 0 0.842267 -1.074411 1.658166 13 6 0 1.936814 -0.360863 1.186180 14 1 0 0.735092 -2.100830 1.354139 15 1 0 2.779881 -0.899887 0.790627 16 1 0 2.199302 0.563984 1.665529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075982 0.000000 3 H 1.074225 1.801494 0.000000 4 C 1.389278 2.129992 2.127127 0.000000 5 C 2.412355 3.378383 2.705327 1.389399 0.000000 6 H 2.121425 2.437511 3.056339 1.075839 2.121264 7 H 3.378449 4.251418 3.756403 2.130226 1.076008 8 H 2.705691 3.756689 2.555924 2.127521 1.074247 9 C 2.020146 2.457272 2.392191 2.676736 3.146637 10 H 2.457057 2.632185 2.545745 3.479658 4.036483 11 H 2.392016 2.545775 3.106543 2.776961 3.448171 12 C 2.676192 3.479376 2.776360 2.878727 2.676406 13 C 3.146158 4.036247 3.447536 2.676439 2.020047 14 H 3.199320 4.043037 2.921599 3.573919 3.199401 15 H 4.035951 4.999738 4.164390 3.479094 2.456444 16 H 3.447505 4.164717 4.022494 2.776463 2.391837 6 7 8 9 10 6 H 0.000000 7 H 2.437332 0.000000 8 H 3.056472 1.801468 0.000000 9 C 3.199690 4.036574 3.447970 0.000000 10 H 4.043313 5.000136 4.164880 1.075996 0.000000 11 H 2.922063 4.165254 4.023060 1.074224 1.801533 12 C 3.573794 3.479395 2.776377 1.389207 2.129872 13 C 3.199236 2.456965 2.391806 2.412178 3.378157 14 H 4.424107 4.042925 2.921464 2.121344 2.437184 15 H 4.042466 2.631163 2.544804 3.378303 4.251208 16 H 2.921323 2.545380 3.106182 2.705463 3.756525 11 12 13 14 15 11 H 0.000000 12 C 2.127429 0.000000 13 C 2.705565 1.389229 0.000000 14 H 3.056520 1.075851 2.121281 0.000000 15 H 3.756686 2.130125 1.075997 2.437411 0.000000 16 H 2.556121 2.127424 1.074252 3.056486 1.801512 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974050 1.208262 0.256787 2 1 0 -1.296287 2.128480 -0.198297 3 1 0 -0.819837 1.279509 1.317495 4 6 0 -1.412439 0.003137 -0.277611 5 6 0 -0.979502 -1.204087 0.256810 6 1 0 -1.804483 0.003802 -1.279475 7 1 0 -1.305444 -2.122929 -0.198474 8 1 0 -0.825166 -1.276409 1.317450 9 6 0 0.979705 1.204024 -0.256840 10 1 0 1.305778 2.122670 0.198719 11 1 0 0.825608 1.276450 -1.317483 12 6 0 1.412209 -0.003073 0.277720 13 6 0 0.974125 -1.208147 -0.256916 14 1 0 1.804415 -0.004080 1.279533 15 1 0 1.295607 -2.128525 0.198412 16 1 0 0.819520 -1.279664 -1.317576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909026 4.0346492 2.4721057 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 231.7714098749 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: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Optimizing the Chair and Boat Transition Structures\b)\818 imaginary opt+freq.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) = -231.619322299 A.U. after 1 cycles NFock= 1 Conv=0.17D-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= 5.11D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.70D-05 3.26D-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 6.65D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.25D-10 5.51D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.60D-11 9.92D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.44D-12 3.48D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.45D-14 6.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+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= 4.85D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.46D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 8.33D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 6.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 3.92D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15032 -1.10057 -1.03223 -0.95525 -0.87200 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65471 -0.63080 -0.60686 Alpha occ. eigenvalues -- -0.57221 -0.52885 -0.50797 -0.50756 -0.50292 Alpha occ. eigenvalues -- -0.47903 -0.33717 -0.28100 Alpha virt. eigenvalues -- 0.14411 0.20688 0.28000 0.28801 0.30970 Alpha virt. eigenvalues -- 0.32785 0.33096 0.34115 0.37755 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38824 0.41868 0.53026 0.53983 Alpha virt. eigenvalues -- 0.57309 0.57352 0.88004 0.88850 0.89375 Alpha virt. eigenvalues -- 0.93599 0.97942 0.98263 1.06954 1.07133 Alpha virt. eigenvalues -- 1.07494 1.09165 1.12137 1.14698 1.20028 Alpha virt. eigenvalues -- 1.26123 1.28950 1.29579 1.31546 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38375 1.40631 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48854 1.61270 1.62738 1.67703 Alpha virt. eigenvalues -- 1.77738 1.95864 2.00070 2.28239 2.30834 Alpha virt. eigenvalues -- 2.75436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373329 0.387646 0.397104 0.438431 -0.112874 -0.042357 2 H 0.387646 0.471774 -0.024072 -0.044498 0.003388 -0.002380 3 H 0.397104 -0.024072 0.474418 -0.049750 0.000550 0.002274 4 C 0.438431 -0.044498 -0.049750 5.303868 0.438455 0.407698 5 C -0.112874 0.003388 0.000550 0.438455 5.373396 -0.042392 6 H -0.042357 -0.002380 0.002274 0.407698 -0.042392 0.468733 7 H 0.003386 -0.000062 -0.000042 -0.044477 0.387629 -0.002377 8 H 0.000557 -0.000042 0.001855 -0.049689 0.397076 0.002273 9 C 0.093302 -0.010542 -0.021021 -0.055821 -0.018436 0.000217 10 H -0.010545 -0.000293 -0.000562 0.001084 0.000187 -0.000016 11 H -0.021023 -0.000563 0.000959 -0.006392 0.000460 0.000397 12 C -0.055908 0.001085 -0.006400 -0.052713 -0.055873 0.000010 13 C -0.018457 0.000187 0.000461 -0.055872 0.093269 0.000217 14 H 0.000216 -0.000016 0.000397 0.000010 0.000217 0.000004 15 H 0.000187 0.000000 -0.000011 0.001086 -0.010571 -0.000016 16 H 0.000461 -0.000011 -0.000005 -0.006400 -0.021032 0.000398 7 8 9 10 11 12 1 C 0.003386 0.000557 0.093302 -0.010545 -0.021023 -0.055908 2 H -0.000062 -0.000042 -0.010542 -0.000293 -0.000563 0.001085 3 H -0.000042 0.001855 -0.021021 -0.000562 0.000959 -0.006400 4 C -0.044477 -0.049689 -0.055821 0.001084 -0.006392 -0.052713 5 C 0.387629 0.397076 -0.018436 0.000187 0.000460 -0.055873 6 H -0.002377 0.002273 0.000217 -0.000016 0.000397 0.000010 7 H 0.471778 -0.024080 0.000187 0.000000 -0.000011 0.001086 8 H -0.024080 0.474393 0.000461 -0.000011 -0.000005 -0.006400 9 C 0.000187 0.000461 5.373199 0.387647 0.397112 0.438426 10 H 0.000000 -0.000011 0.387647 0.471781 -0.024064 -0.044528 11 H -0.000011 -0.000005 0.397112 -0.024064 0.474297 -0.049695 12 C 0.001086 -0.006400 0.438426 -0.044528 -0.049695 5.303998 13 C -0.010550 -0.021041 -0.112913 0.003390 0.000556 0.438418 14 H -0.000016 0.000398 -0.042344 -0.002380 0.002271 0.407713 15 H -0.000294 -0.000565 0.003387 -0.000062 -0.000042 -0.044488 16 H -0.000563 0.000961 0.000557 -0.000042 0.001852 -0.049702 13 14 15 16 1 C -0.018457 0.000216 0.000187 0.000461 2 H 0.000187 -0.000016 0.000000 -0.000011 3 H 0.000461 0.000397 -0.000011 -0.000005 4 C -0.055872 0.000010 0.001086 -0.006400 5 C 0.093269 0.000217 -0.010571 -0.021032 6 H 0.000217 0.000004 -0.000016 0.000398 7 H -0.010550 -0.000016 -0.000294 -0.000563 8 H -0.021041 0.000398 -0.000565 0.000961 9 C -0.112913 -0.042344 0.003387 0.000557 10 H 0.003390 -0.002380 -0.000062 -0.000042 11 H 0.000556 0.002271 -0.000042 0.001852 12 C 0.438418 0.407713 -0.044488 -0.049702 13 C 5.373401 -0.042358 0.387638 0.397111 14 H -0.042358 0.468610 -0.002376 0.002271 15 H 0.387638 -0.002376 0.471759 -0.024067 16 H 0.397111 0.002271 -0.024067 0.474331 Mulliken charges: 1 1 C -0.433455 2 H 0.218399 3 H 0.223844 4 C -0.225020 5 C -0.433448 6 H 0.207317 7 H 0.218408 8 H 0.223860 9 C -0.433419 10 H 0.218414 11 H 0.223889 12 C -0.225028 13 C -0.433456 14 H 0.207382 15 H 0.218435 16 H 0.223878 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008788 4 C -0.017703 5 C 0.008820 9 C 0.008884 12 C -0.017646 13 C 0.008857 APT charges: 1 1 C 0.084249 2 H 0.018032 3 H -0.009763 4 C -0.212613 5 C 0.084327 6 H 0.027461 7 H 0.018017 8 H -0.009738 9 C 0.084242 10 H 0.018022 11 H -0.009670 12 C -0.212508 13 C 0.084076 14 H 0.027487 15 H 0.018064 16 H -0.009686 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092518 4 C -0.185151 5 C 0.092607 9 C 0.092594 12 C -0.185021 13 C 0.092454 Electronic spatial extent (au): = 569.8177 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= -0.0006 Z= 0.0000 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3739 YY= -35.6439 ZZ= -36.8760 XY= 0.0205 XZ= 2.0274 YZ= -0.0052 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4093 YY= 3.3207 ZZ= 2.0886 XY= 0.0205 XZ= 2.0274 YZ= -0.0052 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0047 YYY= -0.0051 ZZZ= -0.0007 XYY= -0.0014 XXY= 0.0049 XXZ= 0.0010 XZZ= 0.0024 YZZ= -0.0003 YYZ= -0.0003 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5354 YYYY= -308.2202 ZZZZ= -86.4987 XXXY= 0.1398 XXXZ= 13.2465 YYYX= 0.0427 YYYZ= -0.0290 ZZZX= 2.6578 ZZZY= -0.0082 XXYY= -111.4650 XXZZ= -73.4485 YYZZ= -68.8213 XXYZ= -0.0100 YYXZ= 4.0265 ZZXY= 0.0058 N-N= 2.317714098749D+02 E-N=-1.001884151127D+03 KE= 2.312272040016D+02 Exact polarizability: 64.158 0.021 70.931 5.809 -0.015 49.760 Approx polarizability: 63.867 0.018 69.178 7.405 -0.018 45.875 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 --- -818.0117 -5.3363 -3.6492 -0.0009 -0.0008 -0.0003 Low frequencies --- 2.2369 209.5728 396.2238 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0515469 2.5592328 0.4524964 Diagonal vibrational hyperpolarizability: 0.0512852 -0.0157151 0.0084775 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 -- -818.0117 209.5728 396.2238 Red. masses -- 9.8845 2.2189 6.7666 Frc consts -- 3.8970 0.0574 0.6259 IR Inten -- 5.8726 1.5776 0.0000 Raman Activ -- 0.0000 0.0000 16.8854 Depolar (P) -- 0.7141 0.7443 0.3850 Depolar (U) -- 0.8332 0.8534 0.5559 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.06 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 3 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.15 0.02 -0.01 4 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 5 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.04 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 10 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 11 1 0.20 0.04 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 12 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 13 6 0.43 0.06 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 14 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.03 15 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.24 0.01 0.02 16 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.2880 422.0810 497.1204 Red. masses -- 4.3766 1.9979 1.8038 Frc consts -- 0.4533 0.2097 0.2626 IR Inten -- 0.0003 6.3545 0.0000 Raman Activ -- 17.2082 0.0007 3.8810 Depolar (P) -- 0.7500 0.7336 0.5421 Depolar (U) -- 0.8571 0.8463 0.7030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 2 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 3 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 6 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 8 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 -0.03 -0.36 -0.08 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 11 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.03 0.36 0.08 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 13 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.2357 574.9881 876.2172 Red. masses -- 1.5773 2.6375 1.5934 Frc consts -- 0.2593 0.5138 0.7208 IR Inten -- 1.2935 0.0000 164.9963 Raman Activ -- 0.0000 36.2254 0.3991 Depolar (P) -- 0.6796 0.7495 0.7202 Depolar (U) -- 0.8092 0.8568 0.8374 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.03 -0.01 2 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.42 -0.02 0.15 3 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.17 -0.04 -0.04 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.17 0.00 -0.03 5 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.03 -0.01 6 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.41 0.00 0.21 7 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.42 0.02 0.14 8 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.17 0.04 -0.04 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 0.00 10 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.29 0.03 0.08 11 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.11 0.02 -0.02 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.12 0.00 0.00 13 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 0.00 14 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.23 0.00 0.14 15 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.29 -0.03 0.08 16 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.11 -0.02 -0.02 10 11 12 A A A Frequencies -- 876.6645 905.3724 909.7715 Red. masses -- 1.3989 1.1815 1.1448 Frc consts -- 0.6334 0.5706 0.5583 IR Inten -- 7.0455 30.2374 0.0029 Raman Activ -- 9.3454 0.0002 0.7405 Depolar (P) -- 0.7222 0.7481 0.7500 Depolar (U) -- 0.8387 0.8559 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 2 1 -0.23 0.02 0.13 -0.42 -0.02 0.17 -0.20 0.11 0.25 3 1 0.11 -0.05 -0.03 -0.18 -0.03 0.05 0.29 -0.20 -0.07 4 6 0.08 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 5 6 0.00 -0.03 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 6 1 -0.35 0.00 0.12 0.00 -0.11 0.00 0.00 -0.06 0.00 7 1 -0.23 -0.02 0.13 0.42 -0.02 -0.17 0.20 0.11 -0.25 8 1 0.11 0.05 -0.03 0.18 -0.03 -0.05 -0.29 -0.19 0.07 9 6 0.01 0.04 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 10 1 0.37 0.01 -0.18 0.42 -0.02 -0.16 -0.21 -0.11 0.26 11 1 -0.16 -0.06 0.04 0.18 -0.03 -0.05 0.29 0.19 -0.07 12 6 -0.13 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 13 6 0.01 -0.04 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 14 1 0.47 0.00 -0.19 0.00 -0.11 0.00 0.00 0.06 0.00 15 1 0.37 -0.01 -0.17 -0.42 -0.02 0.16 0.21 -0.11 -0.26 16 1 -0.16 0.06 0.04 -0.18 -0.03 0.05 -0.28 0.20 0.07 13 14 15 A A A Frequencies -- 1019.2771 1087.1625 1097.1143 Red. masses -- 1.2973 1.9466 1.2727 Frc consts -- 0.7941 1.3556 0.9026 IR Inten -- 3.4650 0.0031 38.3171 Raman Activ -- 0.0000 36.4772 0.0030 Depolar (P) -- 0.1896 0.1285 0.1391 Depolar (U) -- 0.3188 0.2277 0.2443 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 2 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 3 1 -0.23 0.29 0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 6 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 7 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 0.11 0.14 -0.20 8 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.24 -0.08 0.05 9 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 10 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 0.12 0.14 -0.21 11 1 0.24 0.29 -0.10 0.03 -0.09 -0.01 -0.25 -0.08 0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 14 1 0.00 0.20 0.00 -0.32 0.00 0.18 -0.42 0.00 0.16 15 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.21 16 1 -0.24 0.29 0.10 0.03 0.09 -0.01 -0.24 0.08 0.05 16 17 18 A A A Frequencies -- 1107.4856 1135.3628 1137.4468 Red. masses -- 1.0523 1.7041 1.0262 Frc consts -- 0.7605 1.2942 0.7822 IR Inten -- 0.0004 4.2621 2.7820 Raman Activ -- 3.5620 0.0002 0.0000 Depolar (P) -- 0.7500 0.5685 0.1794 Depolar (U) -- 0.8571 0.7249 0.3042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 2 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 3 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 4 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 5 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 6 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 7 1 -0.26 0.16 -0.10 -0.31 0.27 -0.09 -0.24 0.12 -0.06 8 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 1 0.25 -0.16 0.10 -0.31 0.27 -0.10 -0.24 0.12 -0.06 11 1 -0.22 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 12 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 13 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 14 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 15 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.10 0.24 0.12 0.06 16 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.9880 1222.0715 1247.4843 Red. masses -- 1.2575 1.1710 1.2330 Frc consts -- 1.0055 1.0303 1.1305 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9997 12.6615 7.7071 Depolar (P) -- 0.6646 0.0867 0.7500 Depolar (U) -- 0.7985 0.1595 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 2 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 3 1 0.16 0.00 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 5 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 6 1 -0.19 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 7 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.07 0.09 8 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 10 1 -0.40 0.20 0.00 0.03 -0.02 0.01 0.34 -0.07 -0.09 11 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 13 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 14 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 15 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 16 1 -0.16 0.00 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 22 23 24 A A A Frequencies -- 1267.2881 1367.7816 1391.5062 Red. masses -- 1.3422 1.4592 1.8714 Frc consts -- 1.2700 1.6084 2.1350 IR Inten -- 6.2143 2.9358 0.0000 Raman Activ -- 0.0001 0.0001 23.9029 Depolar (P) -- 0.6311 0.5513 0.2108 Depolar (U) -- 0.7738 0.7107 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 3 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 -0.40 0.08 0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 11 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 -0.40 -0.08 0.07 -0.20 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.7999 1414.3982 1575.2124 Red. masses -- 1.3655 1.9614 1.4009 Frc consts -- 1.6035 2.3119 2.0480 IR Inten -- 0.0002 1.1716 4.9050 Raman Activ -- 26.0976 0.0052 0.0001 Depolar (P) -- 0.7500 0.7399 0.7267 Depolar (U) -- 0.8571 0.8505 0.8417 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 2 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 3 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 6 0.03 -0.05 0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 6 1 0.00 0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 7 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 0.07 -0.20 0.04 -0.12 0.38 -0.04 0.00 -0.14 -0.03 9 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 10 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 11 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 6 0.03 0.05 0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 15 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 0.08 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9666 1677.6882 1679.4398 Red. masses -- 1.2441 1.4322 1.2231 Frc consts -- 1.8905 2.3750 2.0326 IR Inten -- 0.0000 0.1997 11.5207 Raman Activ -- 18.3072 0.0001 0.0145 Depolar (P) -- 0.7500 0.7464 0.7485 Depolar (U) -- 0.8571 0.8548 0.8562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 2 1 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.16 -0.33 3 1 -0.08 0.26 -0.01 -0.11 0.34 -0.03 0.08 -0.34 0.05 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 5 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 7 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.16 -0.33 8 1 0.08 0.26 0.02 0.11 0.34 0.03 0.08 0.33 0.05 9 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.05 0.03 10 1 0.07 -0.19 0.29 0.01 0.08 -0.29 -0.07 0.15 -0.31 11 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 0.07 0.32 0.04 12 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 13 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 15 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.31 16 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.32 0.04 31 32 33 A A A Frequencies -- 1680.6937 1731.9458 3299.1695 Red. masses -- 1.2185 2.5169 1.0604 Frc consts -- 2.0280 4.4482 6.8002 IR Inten -- 0.0088 0.0000 18.6255 Raman Activ -- 18.7499 3.3096 0.9428 Depolar (P) -- 0.7470 0.7500 0.7497 Depolar (U) -- 0.8552 0.8571 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.03 0.02 0.11 0.03 0.00 0.02 0.01 2 1 0.05 0.15 0.32 -0.03 -0.02 -0.22 0.09 -0.27 0.14 3 1 -0.07 0.31 -0.04 0.04 -0.32 0.06 -0.04 -0.01 -0.21 4 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 5 6 -0.01 0.05 -0.03 -0.02 0.11 -0.03 -0.01 -0.03 0.01 6 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 -0.25 7 1 0.05 -0.15 0.32 0.03 -0.02 0.22 0.12 0.36 0.19 8 1 -0.07 -0.31 -0.04 -0.04 -0.32 -0.06 -0.05 0.01 -0.30 9 6 0.01 -0.06 0.04 0.02 -0.12 0.03 0.00 -0.03 0.01 10 1 -0.06 0.15 -0.34 -0.03 0.02 -0.22 0.09 0.28 0.14 11 1 0.08 0.33 0.05 0.04 0.32 0.06 -0.04 0.01 -0.21 12 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 13 6 0.01 0.06 0.04 -0.02 -0.12 -0.03 -0.01 0.03 0.01 14 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 15 1 -0.06 -0.15 -0.34 0.03 0.02 0.22 0.12 -0.36 0.19 16 1 0.07 -0.33 0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.30 34 35 36 A A A Frequencies -- 3299.6722 3303.9928 3306.0358 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7927 6.8391 6.8073 IR Inten -- 0.3641 0.0364 42.1647 Raman Activ -- 47.8275 149.3955 0.1121 Depolar (P) -- 0.7499 0.2672 0.3808 Depolar (U) -- 0.8571 0.4217 0.5516 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 2 1 -0.12 0.36 -0.19 -0.10 0.29 -0.15 0.11 -0.32 0.17 3 1 0.06 0.01 0.35 0.04 0.01 0.22 -0.06 -0.02 -0.34 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 6 1 0.01 0.00 0.04 0.14 0.00 0.36 -0.01 0.00 -0.01 7 1 0.09 0.27 0.14 -0.11 -0.30 -0.16 -0.11 -0.30 -0.16 8 1 -0.05 0.01 -0.28 0.04 -0.01 0.24 0.05 -0.01 0.33 9 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 1 -0.12 -0.36 -0.19 0.10 0.28 0.15 -0.11 -0.32 -0.17 11 1 0.06 -0.02 0.35 -0.04 0.01 -0.22 0.06 -0.02 0.34 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 14 1 0.02 0.00 0.04 -0.14 0.00 -0.36 0.00 0.00 0.01 15 1 0.09 -0.27 0.14 0.10 -0.30 0.16 0.11 -0.30 0.16 16 1 -0.05 -0.01 -0.28 -0.04 -0.01 -0.24 -0.05 -0.01 -0.33 37 38 39 A A A Frequencies -- 3316.9489 3319.5201 3372.4940 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0512 7.0356 7.4693 IR Inten -- 26.5198 0.0060 6.2306 Raman Activ -- 0.0707 319.5766 0.0438 Depolar (P) -- 0.1145 0.1418 0.6031 Depolar (U) -- 0.2054 0.2484 0.7524 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 2 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.28 -0.14 3 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.27 -0.06 -0.03 -0.35 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 6 1 0.23 0.00 0.57 0.21 0.00 0.53 0.00 0.00 0.00 7 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.30 0.14 8 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 0.06 -0.03 0.37 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 11 1 -0.04 0.01 -0.22 0.04 -0.01 0.26 0.06 -0.03 0.35 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 14 1 0.23 0.00 0.58 -0.21 0.00 -0.51 0.00 0.00 0.00 15 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 -0.10 0.30 -0.14 16 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 -0.06 -0.03 -0.37 40 41 42 A A A Frequencies -- 3378.1296 3378.4902 3383.0122 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4888 7.4995 IR Inten -- 0.0019 0.0240 43.2502 Raman Activ -- 124.6176 93.1824 0.0507 Depolar (P) -- 0.6440 0.7497 0.7481 Depolar (U) -- 0.7835 0.8569 0.8559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 1 0.09 -0.28 0.13 0.10 -0.28 0.14 -0.09 0.28 -0.13 3 1 0.06 0.03 0.34 0.06 0.03 0.38 -0.06 -0.03 -0.37 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 6 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.10 0.29 0.14 -0.09 -0.27 -0.13 -0.09 -0.26 -0.13 8 1 0.06 -0.03 0.36 -0.05 0.03 -0.37 -0.05 0.03 -0.35 9 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 10 1 -0.10 -0.30 -0.15 0.09 0.26 0.12 -0.09 -0.27 -0.13 11 1 -0.06 0.03 -0.37 0.05 -0.02 0.35 -0.06 0.03 -0.37 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.01 -0.02 0.04 0.01 -0.02 0.05 0.01 -0.02 0.04 14 1 -0.06 0.00 -0.16 0.00 0.00 -0.01 -0.06 0.00 -0.16 15 1 -0.09 0.27 -0.13 -0.10 0.30 -0.14 -0.09 0.26 -0.13 16 1 -0.05 -0.03 -0.32 -0.06 -0.03 -0.40 -0.05 -0.03 -0.35 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 -- 393.11250 447.31056 730.04209 X 0.99990 0.00140 0.01384 Y -0.00140 1.00000 -0.00003 Z -0.01384 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19363 0.11864 Rotational constants (GHZ): 4.59090 4.03465 2.47211 1 imaginary frequencies ignored. Zero-point vibrational energy 400719.8 (Joules/Mol) 95.77432 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.53 570.08 603.26 607.28 715.24 (Kelvin) 760.01 827.28 1260.68 1261.32 1302.63 1308.96 1466.51 1564.18 1578.50 1593.42 1633.53 1636.53 1676.16 1758.29 1794.85 1823.34 1967.93 2002.06 2031.26 2035.00 2266.38 2310.62 2413.82 2416.34 2418.14 2491.88 4746.76 4747.49 4753.70 4756.64 4772.34 4776.04 4852.26 4860.37 4860.89 4867.39 Zero-point correction= 0.152626 (Hartree/Particle) Thermal correction to Energy= 0.157985 Thermal correction to Enthalpy= 0.158929 Thermal correction to Gibbs Free Energy= 0.124121 Sum of electronic and zero-point Energies= -231.466696 Sum of electronic and thermal Energies= -231.461338 Sum of electronic and thermal Enthalpies= -231.460393 Sum of electronic and thermal Free Energies= -231.495201 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.137 20.846 73.260 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.359 14.884 7.776 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.809944D-57 -57.091545 -131.458140 Total V=0 0.129252D+14 13.111438 30.190201 Vib (Bot) 0.216060D-69 -69.665425 -160.410570 Vib (Bot) 1 0.947882D+00 -0.023246 -0.053525 Vib (Bot) 2 0.451077D+00 -0.345749 -0.796116 Vib (Bot) 3 0.419008D+00 -0.377778 -0.869866 Vib (Bot) 4 0.415346D+00 -0.381590 -0.878643 Vib (Bot) 5 0.331454D+00 -0.479576 -1.104265 Vib (Bot) 6 0.303258D+00 -0.518188 -1.193172 Vib (Bot) 7 0.266347D+00 -0.574552 -1.322956 Vib (V=0) 0.344792D+01 0.537557 1.237771 Vib (V=0) 1 0.157167D+01 0.196362 0.452140 Vib (V=0) 2 0.117340D+01 0.069447 0.159908 Vib (V=0) 3 0.115236D+01 0.061586 0.141808 Vib (V=0) 4 0.115001D+01 0.060701 0.139770 Vib (V=0) 5 0.109988D+01 0.041347 0.095206 Vib (V=0) 6 0.108478D+01 0.035341 0.081375 Vib (V=0) 7 0.106652D+01 0.027967 0.064398 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128258D+06 5.108083 11.761797 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024922 0.000075206 -0.000075288 2 1 -0.000015425 -0.000022225 0.000035471 3 1 -0.000016617 -0.000018771 0.000018767 4 6 0.000110914 -0.000073817 -0.000066875 5 6 -0.000076490 0.000063225 0.000023206 6 1 -0.000020687 0.000003063 0.000011074 7 1 -0.000002386 -0.000007096 0.000003939 8 1 -0.000023224 0.000019497 -0.000010928 9 6 -0.000083133 -0.000059272 -0.000027672 10 1 -0.000024178 0.000032436 0.000009007 11 1 0.000021494 -0.000004462 0.000007080 12 6 0.000106047 0.000003728 0.000109867 13 6 0.000061132 0.000001490 -0.000076875 14 1 -0.000019072 0.000018695 -0.000015852 15 1 0.000012473 -0.000002512 0.000030915 16 1 -0.000005924 -0.000029184 0.000024164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110914 RMS 0.000045453 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079215 RMS 0.000018234 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 --- -0.06645 0.00488 0.00970 0.01364 0.01529 Eigenvalues --- 0.01631 0.01941 0.02811 0.03251 0.03818 Eigenvalues --- 0.04016 0.04486 0.05122 0.05400 0.05764 Eigenvalues --- 0.06040 0.06385 0.06675 0.06697 0.06910 Eigenvalues --- 0.07768 0.08389 0.09593 0.10765 0.13889 Eigenvalues --- 0.14549 0.16485 0.17232 0.34243 0.35471 Eigenvalues --- 0.36408 0.38785 0.38930 0.39146 0.39196 Eigenvalues --- 0.39333 0.39598 0.39689 0.39819 0.46069 Eigenvalues --- 0.51422 0.54361 Eigenvectors required to have negative eigenvalues: R4 R9 D22 R3 R13 1 0.55472 -0.46870 -0.16278 -0.14535 -0.14505 R5 R14 R10 D42 D45 1 0.14164 0.14083 -0.13925 -0.13876 -0.12281 Angle between quadratic step and forces= 48.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021797 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R2 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R3 2.62536 0.00003 0.00000 -0.00002 -0.00002 2.62534 R4 3.81752 0.00003 0.00000 0.00054 0.00054 3.81806 R5 2.62558 -0.00008 0.00000 -0.00025 -0.00025 2.62534 R6 2.03304 0.00000 0.00000 0.00002 0.00002 2.03306 R7 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R8 2.03003 -0.00002 0.00000 -0.00001 -0.00001 2.03002 R9 3.81734 0.00003 0.00000 0.00073 0.00073 3.81806 R10 4.80898 0.00003 0.00000 0.00162 0.00162 4.81060 R11 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R12 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R13 2.62522 0.00006 0.00000 0.00012 0.00012 2.62534 R14 2.62526 0.00003 0.00000 0.00007 0.00007 2.62534 R15 2.03306 -0.00001 0.00000 0.00000 0.00000 2.03306 R16 2.03334 -0.00002 0.00000 -0.00001 -0.00001 2.03333 R17 2.03004 -0.00002 0.00000 -0.00002 -0.00002 2.03002 A1 1.98657 -0.00001 0.00000 -0.00005 -0.00006 1.98651 A2 2.07679 0.00002 0.00000 0.00028 0.00028 2.07707 A3 1.75575 -0.00002 0.00000 -0.00046 -0.00046 1.75528 A4 2.07448 0.00001 0.00000 0.00027 0.00027 2.07474 A5 1.68339 -0.00001 0.00000 -0.00023 -0.00023 1.68316 A6 1.77783 -0.00001 0.00000 -0.00021 -0.00021 1.77762 A7 2.10299 0.00003 0.00000 0.00015 0.00015 2.10314 A8 2.06311 -0.00003 0.00000 -0.00028 -0.00028 2.06283 A9 2.06267 0.00001 0.00000 0.00015 0.00015 2.06283 A10 2.07696 0.00000 0.00000 0.00011 0.00011 2.07707 A11 2.07491 -0.00001 0.00000 -0.00017 -0.00017 2.07474 A12 1.77755 0.00002 0.00000 0.00008 0.00008 1.77762 A13 1.98646 0.00000 0.00000 0.00006 0.00006 1.98651 A14 1.75548 -0.00001 0.00000 -0.00020 -0.00020 1.75528 A15 1.68304 0.00000 0.00000 0.00012 0.00012 1.68316 A16 1.27459 0.00001 0.00000 -0.00008 -0.00008 1.27451 A17 1.75549 -0.00002 0.00000 -0.00021 -0.00021 1.75528 A18 1.68319 0.00001 0.00000 -0.00003 -0.00003 1.68316 A19 1.77735 0.00000 0.00000 0.00027 0.00027 1.77762 A20 1.98662 -0.00001 0.00000 -0.00010 -0.00010 1.98651 A21 2.07668 0.00004 0.00000 0.00039 0.00039 2.07707 A22 2.07507 -0.00003 0.00000 -0.00033 -0.00033 2.07474 A23 2.10304 0.00001 0.00000 0.00010 0.00010 2.10314 A24 2.06306 -0.00002 0.00000 -0.00023 -0.00023 2.06283 A25 2.06293 0.00001 0.00000 -0.00010 -0.00010 2.06283 A26 1.77763 -0.00001 0.00000 0.00000 0.00000 1.77762 A27 1.75489 0.00001 0.00000 0.00040 0.00040 1.75528 A28 1.68308 0.00001 0.00000 0.00008 0.00008 1.68316 A29 2.07706 0.00001 0.00000 0.00001 0.00001 2.07708 A30 2.07500 -0.00002 0.00000 -0.00025 -0.00025 2.07474 A31 1.98654 0.00000 0.00000 -0.00003 -0.00003 1.98651 A32 1.21394 -0.00001 0.00000 -0.00031 -0.00031 1.21363 D1 3.10315 -0.00002 0.00000 -0.00046 -0.00046 3.10268 D2 0.31614 -0.00002 0.00000 -0.00058 -0.00058 0.31556 D3 -0.62546 0.00001 0.00000 0.00043 0.00043 -0.62503 D4 2.87072 0.00001 0.00000 0.00031 0.00031 2.87103 D5 1.19475 0.00000 0.00000 0.00012 0.00012 1.19487 D6 -1.59225 -0.00001 0.00000 0.00001 0.00001 -1.59224 D7 1.03400 -0.00002 0.00000 -0.00038 -0.00038 1.03362 D8 -0.98642 -0.00002 0.00000 -0.00022 -0.00022 -0.98664 D9 -3.10460 0.00001 0.00000 0.00006 0.00006 -3.10453 D10 -0.98648 0.00000 0.00000 -0.00017 -0.00017 -0.98664 D11 -3.00689 0.00000 0.00000 0.00000 0.00000 -3.00690 D12 1.15811 0.00003 0.00000 0.00028 0.00028 1.15839 D13 -3.10421 -0.00001 0.00000 -0.00032 -0.00032 -3.10453 D14 1.15855 0.00000 0.00000 -0.00016 -0.00016 1.15839 D15 -0.95962 0.00002 0.00000 0.00012 0.00012 -0.95950 D16 -3.10263 0.00000 0.00000 -0.00006 -0.00006 -3.10268 D17 0.62511 0.00000 0.00000 -0.00007 -0.00007 0.62503 D18 -1.19467 0.00000 0.00000 -0.00020 -0.00020 -1.19487 D19 -0.31554 -0.00001 0.00000 -0.00003 -0.00003 -0.31556 D20 -2.87099 0.00000 0.00000 -0.00005 -0.00005 -2.87103 D21 1.59242 -0.00001 0.00000 -0.00017 -0.00017 1.59224 D22 -2.24448 -0.00001 0.00000 0.00002 0.00002 -2.24446 D23 1.45432 -0.00001 0.00000 -0.00002 -0.00002 1.45430 D24 -0.37097 0.00001 0.00000 0.00013 0.00013 -0.37084 D25 0.95971 -0.00002 0.00000 -0.00021 -0.00021 0.95950 D26 3.10458 -0.00001 0.00000 -0.00005 -0.00005 3.10453 D27 -1.15843 0.00000 0.00000 0.00003 0.00003 -1.15839 D28 3.10467 -0.00001 0.00000 -0.00013 -0.00013 3.10453 D29 -1.03364 0.00000 0.00000 0.00003 0.00003 -1.03362 D30 0.98653 0.00001 0.00000 0.00011 0.00011 0.98664 D31 -1.15831 -0.00001 0.00000 -0.00009 -0.00009 -1.15839 D32 0.98657 0.00000 0.00000 0.00007 0.00007 0.98664 D33 3.00674 0.00001 0.00000 0.00015 0.00015 3.00690 D34 0.80636 0.00000 0.00000 -0.00005 -0.00005 0.80631 D35 1.19517 -0.00001 0.00000 -0.00030 -0.00030 1.19487 D36 -1.59270 0.00002 0.00000 0.00046 0.00046 -1.59224 D37 3.10289 -0.00001 0.00000 -0.00021 -0.00021 3.10268 D38 0.31502 0.00001 0.00000 0.00055 0.00055 0.31556 D39 -0.62472 -0.00002 0.00000 -0.00031 -0.00031 -0.62503 D40 2.87059 0.00001 0.00000 0.00044 0.00044 2.87103 D41 -1.19539 0.00003 0.00000 0.00052 0.00052 -1.19487 D42 -3.10272 0.00002 0.00000 0.00003 0.00003 -3.10268 D43 0.62450 0.00003 0.00000 0.00053 0.00053 0.62503 D44 1.59250 0.00000 0.00000 -0.00026 -0.00026 1.59224 D45 -0.31482 -0.00001 0.00000 -0.00075 -0.00075 -0.31556 D46 -2.87078 0.00000 0.00000 -0.00025 -0.00025 -2.87103 D47 -0.38270 0.00000 0.00000 0.00008 0.00008 -0.38262 D48 1.53724 0.00000 0.00000 0.00034 0.00034 1.53758 D49 -2.16178 -0.00001 0.00000 -0.00021 -0.00021 -2.16199 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000638 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-1.784354D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0201 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3894 -DE/DX = -0.0001 ! ! R6 R(4,6) 1.0758 -DE/DX = 0.0 ! ! R7 R(5,7) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(5,13) 2.02 -DE/DX = 0.0 ! ! R10 R(8,15) 2.5448 -DE/DX = 0.0 ! ! R11 R(9,10) 1.076 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R13 R(9,12) 1.3892 -DE/DX = 0.0001 ! ! R14 R(12,13) 1.3892 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R16 R(13,15) 1.076 -DE/DX = 0.0 ! ! R17 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8219 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.9914 -DE/DX = 0.0 ! ! A3 A(2,1,9) 100.5969 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8587 -DE/DX = 0.0 ! ! A5 A(3,1,9) 96.4509 -DE/DX = 0.0 ! ! A6 A(4,1,9) 101.8624 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.4926 -DE/DX = 0.0 ! ! A8 A(1,4,6) 118.2072 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1825 -DE/DX = 0.0 ! ! A10 A(4,5,7) 119.0013 -DE/DX = 0.0 ! ! A11 A(4,5,8) 118.8837 -DE/DX = 0.0 ! ! A12 A(4,5,13) 101.846 -DE/DX = 0.0 ! ! A13 A(7,5,8) 113.8156 -DE/DX = 0.0 ! ! A14 A(7,5,13) 100.5816 -DE/DX = 0.0 ! ! A15 A(8,5,13) 96.4313 -DE/DX = 0.0 ! ! A16 A(5,8,15) 73.0288 -DE/DX = 0.0 ! ! A17 A(1,9,10) 100.5822 -DE/DX = 0.0 ! ! A18 A(1,9,11) 96.4399 -DE/DX = 0.0 ! ! A19 A(1,9,12) 101.8346 -DE/DX = 0.0 ! ! A20 A(10,9,11) 113.8247 -DE/DX = 0.0 ! ! A21 A(10,9,12) 118.9851 -DE/DX = 0.0 ! ! A22 A(11,9,12) 118.8929 -DE/DX = 0.0 ! ! A23 A(9,12,13) 120.4952 -DE/DX = 0.0 ! ! A24 A(9,12,14) 118.2048 -DE/DX = 0.0 ! ! A25 A(13,12,14) 118.1971 -DE/DX = 0.0 ! ! A26 A(5,13,12) 101.8506 -DE/DX = 0.0 ! ! A27 A(5,13,15) 100.5477 -DE/DX = 0.0 ! ! A28 A(5,13,16) 96.4331 -DE/DX = 0.0 ! ! A29 A(12,13,15) 119.0068 -DE/DX = 0.0 ! ! A30 A(12,13,16) 118.8885 -DE/DX = 0.0 ! ! A31 A(15,13,16) 113.8203 -DE/DX = 0.0 ! ! A32 A(8,15,13) 69.5538 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.7972 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 18.1136 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -35.8362 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 164.4802 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) 68.4543 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) -91.2293 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 59.2438 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.5177 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -177.8804 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.5209 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -172.2824 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 66.3549 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -177.8582 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 66.3803 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.9824 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) -177.7673 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) 35.816 -DE/DX = 0.0 ! ! D18 D(1,4,5,13) -68.4498 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) -18.0789 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) -164.4956 -DE/DX = 0.0 ! ! D21 D(6,4,5,13) 91.2387 -DE/DX = 0.0 ! ! D22 D(4,5,8,15) -128.5994 -DE/DX = 0.0 ! ! D23 D(7,5,8,15) 83.3262 -DE/DX = 0.0 ! ! D24 D(13,5,8,15) -21.255 -DE/DX = 0.0 ! ! D25 D(4,5,13,12) 54.9872 -DE/DX = 0.0 ! ! D26 D(4,5,13,15) 177.8794 -DE/DX = 0.0 ! ! D27 D(4,5,13,16) -66.3729 -DE/DX = 0.0 ! ! D28 D(7,5,13,12) 177.8843 -DE/DX = 0.0 ! ! D29 D(7,5,13,15) -59.2234 -DE/DX = 0.0 ! ! D30 D(7,5,13,16) 56.5242 -DE/DX = 0.0 ! ! D31 D(8,5,13,12) -66.3661 -DE/DX = 0.0 ! ! D32 D(8,5,13,15) 56.5261 -DE/DX = 0.0 ! ! D33 D(8,5,13,16) 172.2738 -DE/DX = 0.0 ! ! D34 D(5,8,15,13) 46.2009 -DE/DX = 0.0 ! ! D35 D(1,9,12,13) 68.4783 -DE/DX = 0.0 ! ! D36 D(1,9,12,14) -91.255 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) 177.7824 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 18.0491 -DE/DX = 0.0 ! ! D39 D(11,9,12,13) -35.7939 -DE/DX = 0.0 ! ! D40 D(11,9,12,14) 164.4728 -DE/DX = 0.0 ! ! D41 D(9,12,13,5) -68.491 -DE/DX = 0.0 ! ! D42 D(9,12,13,15) -177.7726 -DE/DX = 0.0 ! ! D43 D(9,12,13,16) 35.7814 -DE/DX = 0.0 ! ! D44 D(14,12,13,5) 91.2438 -DE/DX = 0.0 ! ! D45 D(14,12,13,15) -18.0378 -DE/DX = 0.0 ! ! D46 D(14,12,13,16) -164.4837 -DE/DX = 0.0 ! ! D47 D(5,13,15,8) -21.9271 -DE/DX = 0.0 ! ! D48 D(12,13,15,8) 88.0772 -DE/DX = 0.0 ! ! D49 D(16,13,15,8) -123.8611 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RHF|3-21G|C6H10|DV1111|16-Mar-2014 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-1.0204200586,0.4136348246,0.4423872567|H,-1. 8636337523,0.9529444047,0.8371962317|H,-1.2827937348,-0.5109988913,-0. 037375531|C,0.0740235559,1.1271895593,-0.0299759011|C,1.1979286598,0.4 620788753,-0.5042061041|H,0.18157558,2.1535531265,0.2740629439|H,2.046 070868,1.0382072418,-0.830585883|H,1.0677357173,-0.4598973965,-1.03994 52714|C,-0.2813535375,-0.4094618409,2.1327365517|H,-1.1293378705,-0.98 5882232,2.4589732002|H,-0.1511797888,0.5123663234,2.6686881778|C,0.842 266714,-1.0744109706,1.6581663104|C,1.9368144935,-0.3608630276,1.18617 95862|H,0.7350921722,-2.1008301728,1.3541393726|H,2.7798809315,-0.8998 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,0.00002069,-0.00000306,-0.00001107,0.00000239,0.00000710,-0.00000394, 0.00002322,-0.00001950,0.00001093,0.00008313,0.00005927,0.00002767,0.0 0002418,-0.00003244,-0.00000901,-0.00002149,0.00000446,-0.00000708,-0. 00010605,-0.00000373,-0.00010987,-0.00006113,-0.00000149,0.00007687,0. 00001907,-0.00001870,0.00001585,-0.00001247,0.00000251,-0.00003092,0.0 0000592,0.00002918,-0.00002416|||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 16 13:37:49 2014.