Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9744. 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 19-Oct-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sm1712\Computational\Diels Alder\gauss files\transitio nguess6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq hf/3-21g* geom=connectivit y ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,7=1,11=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=5,7=1,11=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 0.50305 0.38832 1.49753 C 0.50305 0.38832 -1.49753 C -0.19327 1.29574 0.65885 H -0.58405 2.11758 1.22776 C -0.19327 1.29574 -0.65885 H -0.58405 2.11758 -1.22776 H 0.28139 0.42962 -2.5568 H 0.28139 0.42962 2.5568 C -0.33633 -1.50945 -0.76683 H -1.35348 -1.61896 -1.02257 H 0.23008 -2.35471 -1.0406 C -0.33633 -1.50945 0.76683 H -1.35348 -1.61896 1.02257 H 0.23008 -2.35471 1.0406 H 1.58532 0.37886 -1.39291 H 1.58532 0.37886 1.39291 Add virtual bond connecting atoms C9 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C12 and C1 Dist= 4.16D+00. The following ModRedundant input section has been read: B 2 9 2.1500 B B 1 12 2.1500 B Iteration 1 RMS(Cart)= 0.01966236 RMS(Int)= 0.00163041 Iteration 2 RMS(Cart)= 0.00008157 RMS(Int)= 0.00162975 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00162975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4172 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.083 calculate D2E/DX2 analytically ! ! R3 R(1,12) 2.1507 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0874 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.4172 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.083 calculate D2E/DX2 analytically ! ! R7 R(2,9) 2.1507 calculate D2E/DX2 analytically ! ! R8 R(2,15) 1.0874 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0732 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.3157 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0732 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0545 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0537 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5357 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0545 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0537 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 116.9261 calculate D2E/DX2 analytically ! ! A2 A(3,1,12) 99.564 calculate D2E/DX2 analytically ! ! A3 A(3,1,16) 116.0328 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 106.3652 calculate D2E/DX2 analytically ! ! A5 A(8,1,16) 107.3275 calculate D2E/DX2 analytically ! ! A6 A(12,1,16) 109.8451 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 116.9261 calculate D2E/DX2 analytically ! ! A8 A(5,2,9) 99.564 calculate D2E/DX2 analytically ! ! A9 A(5,2,15) 116.0328 calculate D2E/DX2 analytically ! ! A10 A(7,2,9) 106.3652 calculate D2E/DX2 analytically ! ! A11 A(7,2,15) 107.3275 calculate D2E/DX2 analytically ! ! A12 A(9,2,15) 109.8451 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 110.8921 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 126.0734 calculate D2E/DX2 analytically ! ! A15 A(4,3,5) 122.1164 calculate D2E/DX2 analytically ! ! A16 A(2,5,3) 126.0734 calculate D2E/DX2 analytically ! ! A17 A(2,5,6) 110.8921 calculate D2E/DX2 analytically ! ! A18 A(3,5,6) 122.1164 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 112.0875 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 113.5494 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 109.6857 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 111.8924 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 104.006 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 104.9004 calculate D2E/DX2 analytically ! ! A25 A(1,12,9) 109.6857 calculate D2E/DX2 analytically ! ! A26 A(1,12,13) 112.0875 calculate D2E/DX2 analytically ! ! A27 A(1,12,14) 113.5494 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 104.006 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 104.9004 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 111.8924 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) 19.9455 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) -170.9055 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) 133.9024 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,5) -56.9486 calculate D2E/DX2 analytically ! ! D5 D(16,1,3,4) -108.3594 calculate D2E/DX2 analytically ! ! D6 D(16,1,3,5) 60.7896 calculate D2E/DX2 analytically ! ! D7 D(3,1,12,9) 46.0152 calculate D2E/DX2 analytically ! ! D8 D(3,1,12,13) -68.983 calculate D2E/DX2 analytically ! ! D9 D(3,1,12,14) 163.0056 calculate D2E/DX2 analytically ! ! D10 D(8,1,12,9) 167.8919 calculate D2E/DX2 analytically ! ! D11 D(8,1,12,13) 52.8938 calculate D2E/DX2 analytically ! ! D12 D(8,1,12,14) -75.1177 calculate D2E/DX2 analytically ! ! D13 D(16,1,12,9) -76.2597 calculate D2E/DX2 analytically ! ! D14 D(16,1,12,13) 168.7421 calculate D2E/DX2 analytically ! ! D15 D(16,1,12,14) 40.7307 calculate D2E/DX2 analytically ! ! D16 D(7,2,5,3) 170.9055 calculate D2E/DX2 analytically ! ! D17 D(7,2,5,6) -19.9455 calculate D2E/DX2 analytically ! ! D18 D(9,2,5,3) 56.9486 calculate D2E/DX2 analytically ! ! D19 D(9,2,5,6) -133.9024 calculate D2E/DX2 analytically ! ! D20 D(15,2,5,3) -60.7896 calculate D2E/DX2 analytically ! ! D21 D(15,2,5,6) 108.3594 calculate D2E/DX2 analytically ! ! D22 D(5,2,9,10) 68.983 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,11) -163.0056 calculate D2E/DX2 analytically ! ! D24 D(5,2,9,12) -46.0152 calculate D2E/DX2 analytically ! ! D25 D(7,2,9,10) -52.8938 calculate D2E/DX2 analytically ! ! D26 D(7,2,9,11) 75.1177 calculate D2E/DX2 analytically ! ! D27 D(7,2,9,12) -167.8919 calculate D2E/DX2 analytically ! ! D28 D(15,2,9,10) -168.7421 calculate D2E/DX2 analytically ! ! D29 D(15,2,9,11) -40.7307 calculate D2E/DX2 analytically ! ! D30 D(15,2,9,12) 76.2597 calculate D2E/DX2 analytically ! ! D31 D(1,3,5,2) 0.0 calculate D2E/DX2 analytically ! ! D32 D(1,3,5,6) -168.015 calculate D2E/DX2 analytically ! ! D33 D(4,3,5,2) 168.015 calculate D2E/DX2 analytically ! ! D34 D(4,3,5,6) 0.0 calculate D2E/DX2 analytically ! ! D35 D(2,9,12,1) 0.0 calculate D2E/DX2 analytically ! ! D36 D(2,9,12,13) 120.0556 calculate D2E/DX2 analytically ! ! D37 D(2,9,12,14) -122.2966 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,1) -120.0556 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) 117.6477 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,1) 122.2966 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) -117.6477 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.496803 0.370649 1.492303 2 6 0 0.496803 0.370649 -1.492303 3 6 0 -0.198995 1.280534 0.657850 4 1 0 -0.589184 2.101512 1.228417 5 6 0 -0.198995 1.280534 -0.657850 6 1 0 -0.589184 2.101512 -1.228417 7 1 0 0.275322 0.409022 -2.551719 8 1 0 0.275322 0.409022 2.551719 9 6 0 -0.326085 -1.479588 -0.767829 10 1 0 -1.343496 -1.587935 -1.023046 11 1 0 0.239273 -2.326462 -1.038770 12 6 0 -0.326085 -1.479588 0.767829 13 1 0 -1.343496 -1.587935 1.023046 14 1 0 0.239273 -2.326462 1.038770 15 1 0 1.579076 0.359257 -1.387916 16 1 0 1.579076 0.359257 1.387916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.984607 0.000000 3 C 1.417158 2.436223 0.000000 4 H 2.060313 3.402584 1.073219 0.000000 5 C 2.436223 1.417158 1.315699 2.093861 0.000000 6 H 3.402584 2.060313 2.093861 2.456835 1.073219 7 H 4.050264 1.082999 3.359440 4.230995 2.138048 8 H 1.082999 4.050264 2.138048 2.315819 3.359440 9 C 3.034588 2.150672 3.109178 4.108345 2.765235 10 H 3.680997 2.728179 3.516164 4.387493 3.109882 11 H 3.707703 2.747076 4.010114 5.043157 3.653437 12 C 2.150672 3.034588 2.765235 3.620172 3.109178 13 H 2.728179 3.680997 3.109882 3.771364 3.516164 14 H 2.747076 3.707703 3.653437 4.508798 4.010114 15 H 3.076866 1.087355 2.862768 3.818639 2.131498 16 H 1.087355 3.076866 2.131498 2.786080 2.862768 6 7 8 9 10 6 H 0.000000 7 H 2.315819 0.000000 8 H 4.230995 5.103437 0.000000 9 C 3.620172 2.666609 3.866256 0.000000 10 H 3.771364 2.990861 4.403107 1.054514 0.000000 11 H 4.508798 3.126210 4.513954 1.053676 1.746662 12 C 4.108345 3.866256 2.666609 1.535658 2.062546 13 H 4.387493 4.403107 2.990861 2.062546 2.046092 14 H 5.043157 4.513954 3.126210 2.073795 2.702159 15 H 2.786080 1.748339 4.150056 2.719466 3.530738 16 H 3.818639 4.150056 1.748339 3.414414 4.259779 11 12 13 14 15 11 H 0.000000 12 C 2.073795 0.000000 13 H 2.702159 1.054514 0.000000 14 H 2.077540 1.053676 1.746662 0.000000 15 H 3.021599 3.414414 4.259779 3.859658 0.000000 16 H 3.859658 2.719466 3.530738 3.021599 2.775831 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.303392 0.541302 1.492303 2 6 0 0.303392 0.541302 -1.492303 3 6 0 -0.702115 1.089920 0.657850 4 1 0 -1.392254 1.681494 1.228417 5 6 0 -0.702115 1.089920 -0.657850 6 1 0 -1.392254 1.681494 -1.228417 7 1 0 0.085429 0.486360 -2.551719 8 1 0 0.085429 0.486360 2.551719 9 6 0 0.303392 -1.483673 -0.767829 10 1 0 -0.582197 -1.996116 -1.023046 11 1 0 1.164108 -2.027725 -1.038770 12 6 0 0.303392 -1.483673 0.767829 13 1 0 -0.582197 -1.996116 1.023046 14 1 0 1.164108 -2.027725 1.038770 15 1 0 1.296903 0.970695 -1.387916 16 1 0 1.296903 0.970695 1.387916 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2119370 3.6178541 2.2527764 Standard basis: 3-21G* (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 223.8927858578 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.09D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess 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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.545610320 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0029 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 symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.97D-02 6.71D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 3.55D-03 2.55D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 7.25D-05 1.78D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 8.33D-07 2.00D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 8.20D-09 1.78D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 8.30D-11 1.34D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 5.06D-13 1.01D-07. 6 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 3.21D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 174 with 27 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 -- -11.18807 -11.18773 -11.17563 -11.17526 -11.15536 Alpha occ. eigenvalues -- -11.15527 -1.09706 -1.00553 -0.97741 -0.86128 Alpha occ. eigenvalues -- -0.79087 -0.70897 -0.66681 -0.63077 -0.58871 Alpha occ. eigenvalues -- -0.55324 -0.54193 -0.50829 -0.50720 -0.48304 Alpha occ. eigenvalues -- -0.42391 -0.32607 -0.31444 Alpha virt. eigenvalues -- 0.15890 0.16106 0.26840 0.28535 0.29356 Alpha virt. eigenvalues -- 0.31298 0.31937 0.34042 0.37589 0.39525 Alpha virt. eigenvalues -- 0.40520 0.42468 0.45221 0.45707 0.46685 Alpha virt. eigenvalues -- 0.61330 0.64534 0.82738 0.85711 0.93214 Alpha virt. eigenvalues -- 0.97764 0.99987 1.01761 1.02598 1.07792 Alpha virt. eigenvalues -- 1.08531 1.12645 1.13109 1.19288 1.19288 Alpha virt. eigenvalues -- 1.20677 1.27126 1.30293 1.30506 1.34487 Alpha virt. eigenvalues -- 1.35315 1.38096 1.38134 1.41090 1.41313 Alpha virt. eigenvalues -- 1.45683 1.46578 1.49967 1.54970 1.67581 Alpha virt. eigenvalues -- 1.68148 1.90708 1.98383 2.17434 2.26846 Alpha virt. eigenvalues -- 2.59756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250053 -0.009306 0.310580 -0.053956 -0.101593 0.002416 2 C -0.009306 5.250053 -0.101593 0.002416 0.310580 -0.053956 3 C 0.310580 -0.101593 5.271673 0.404095 0.550363 -0.037299 4 H -0.053956 0.002416 0.404095 0.461107 -0.037299 -0.002772 5 C -0.101593 0.310580 0.550363 -0.037299 5.271673 0.404095 6 H 0.002416 -0.053956 -0.037299 -0.002772 0.404095 0.461107 7 H 0.000032 0.384990 0.003800 -0.000031 -0.048995 -0.003961 8 H 0.384990 0.000032 -0.048995 -0.003961 0.003800 -0.000031 9 C -0.014460 0.247540 -0.013014 -0.000035 -0.037962 0.001985 10 H 0.001091 -0.007363 0.000625 0.000008 -0.000966 -0.000060 11 H 0.001054 -0.007350 0.000117 0.000001 0.000512 -0.000003 12 C 0.247540 -0.014460 -0.037962 0.001985 -0.013014 -0.000035 13 H -0.007363 0.001091 -0.000966 -0.000060 0.000625 0.000008 14 H -0.007350 0.001054 0.000512 -0.000003 0.000117 0.000001 15 H 0.001046 0.386006 -0.004260 -0.000047 -0.058234 0.003162 16 H 0.386006 0.001046 -0.058234 0.003162 -0.004260 -0.000047 7 8 9 10 11 12 1 C 0.000032 0.384990 -0.014460 0.001091 0.001054 0.247540 2 C 0.384990 0.000032 0.247540 -0.007363 -0.007350 -0.014460 3 C 0.003800 -0.048995 -0.013014 0.000625 0.000117 -0.037962 4 H -0.000031 -0.003961 -0.000035 0.000008 0.000001 0.001985 5 C -0.048995 0.003800 -0.037962 -0.000966 0.000512 -0.013014 6 H -0.003961 -0.000031 0.001985 -0.000060 -0.000003 -0.000035 7 H 0.501244 0.000000 -0.008130 0.000064 -0.000077 0.000344 8 H 0.000000 0.501244 0.000344 -0.000016 -0.000012 -0.008130 9 C -0.008130 0.000344 5.375705 0.380991 0.378448 0.244044 10 H 0.000064 -0.000016 0.380991 0.519456 -0.034701 -0.064470 11 H -0.000077 -0.000012 0.378448 -0.034701 0.520640 -0.060575 12 C 0.000344 -0.008130 0.244044 -0.064470 -0.060575 5.375705 13 H -0.000016 0.000064 -0.064470 -0.005765 0.005239 0.380991 14 H -0.000012 -0.000077 -0.060575 0.005239 -0.004996 0.378448 15 H -0.036644 -0.000033 -0.007048 0.000123 0.000113 -0.001082 16 H -0.000033 -0.036644 -0.001082 0.000006 0.000058 -0.007048 13 14 15 16 1 C -0.007363 -0.007350 0.001046 0.386006 2 C 0.001091 0.001054 0.386006 0.001046 3 C -0.000966 0.000512 -0.004260 -0.058234 4 H -0.000060 -0.000003 -0.000047 0.003162 5 C 0.000625 0.000117 -0.058234 -0.004260 6 H 0.000008 0.000001 0.003162 -0.000047 7 H -0.000016 -0.000012 -0.036644 -0.000033 8 H 0.000064 -0.000077 -0.000033 -0.036644 9 C -0.064470 -0.060575 -0.007048 -0.001082 10 H -0.005765 0.005239 0.000123 0.000006 11 H 0.005239 -0.004996 0.000113 0.000058 12 C 0.380991 0.378448 -0.001082 -0.007048 13 H 0.519456 -0.034701 0.000006 0.000123 14 H -0.034701 0.520640 0.000058 0.000113 15 H 0.000006 0.000058 0.502655 0.001756 16 H 0.000123 0.000113 0.001756 0.502655 Mulliken charges: 1 1 C -0.390779 2 C -0.390779 3 C -0.239443 4 H 0.225390 5 C -0.239443 6 H 0.225390 7 H 0.207424 8 H 0.207424 9 C -0.422280 10 H 0.205736 11 H 0.201531 12 C -0.422280 13 H 0.205736 14 H 0.201531 15 H 0.212421 16 H 0.212421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029067 2 C 0.029067 3 C -0.014053 5 C -0.014053 9 C -0.015013 12 C -0.015013 APT charges: 1 1 C -1.024224 2 C -1.024224 3 C -0.543919 4 H 0.576009 5 C -0.543919 6 H 0.576009 7 H 0.550437 8 H 0.550437 9 C -0.958869 10 H 0.445637 11 H 0.502604 12 C -0.958869 13 H 0.445637 14 H 0.502604 15 H 0.452324 16 H 0.452324 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021462 2 C -0.021462 3 C 0.032090 5 C 0.032090 9 C -0.010628 12 C -0.010628 Electronic spatial extent (au): = 620.9192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2561 Y= 0.2209 Z= 0.0000 Tot= 0.3382 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8000 YY= -36.9114 ZZ= -37.5457 XY= -0.2134 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0477 YY= 0.8410 ZZ= 0.2067 XY= -0.2134 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6386 YYY= -7.2610 ZZZ= 0.0000 XYY= -0.7616 XXY= 1.0483 XXZ= 0.0000 XZZ= -1.3562 YZZ= 6.7007 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -127.5867 YYYY= -376.5203 ZZZZ= -334.4915 XXXY= 42.0337 XXXZ= 0.0000 YYYX= 38.6524 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.3518 XXZZ= -78.0881 YYZZ= -120.2460 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 13.2300 N-N= 2.238927858578D+02 E-N=-9.856972197033D+02 KE= 2.308661010750D+02 Symmetry A' KE= 1.186627619062D+02 Symmetry A" KE= 1.122033391688D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 44.002 -6.040 64.285 0.000 0.000 65.331 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 -0.011027382 -0.089665748 0.001381549 2 6 -0.011027382 -0.089665748 -0.001381549 3 6 0.001455670 0.036485648 0.012295858 4 1 -0.017857071 0.003420039 -0.009399177 5 6 0.001455670 0.036485648 -0.012295858 6 1 -0.017857071 0.003420039 0.009399177 7 1 -0.006052212 0.000423287 0.005257510 8 1 -0.006052212 0.000423287 -0.005257510 9 6 0.035854216 0.057955753 0.023552133 10 1 -0.013077951 0.012502631 -0.029303375 11 1 0.016514734 -0.005774900 -0.025460968 12 6 0.035854216 0.057955753 -0.023552133 13 1 -0.013077951 0.012502631 0.029303375 14 1 0.016514734 -0.005774900 0.025460968 15 1 -0.005810006 -0.015346709 0.010453546 16 1 -0.005810006 -0.015346709 -0.010453546 ------------------------------------------------------------------- Cartesian Forces: Max 0.089665748 RMS 0.027271298 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.076676492 RMS 0.016316076 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03477 -0.00123 -0.00008 0.00607 0.01282 Eigenvalues --- 0.01762 0.02371 0.02789 0.03105 0.04319 Eigenvalues --- 0.04506 0.04696 0.04947 0.05016 0.05671 Eigenvalues --- 0.05707 0.05994 0.06355 0.06410 0.06713 Eigenvalues --- 0.07541 0.10349 0.10380 0.14580 0.15514 Eigenvalues --- 0.18428 0.18509 0.20100 0.31009 0.36069 Eigenvalues --- 0.36271 0.37694 0.37697 0.39190 0.39303 Eigenvalues --- 0.43731 0.44053 0.44233 0.44381 0.44784 Eigenvalues --- 0.45110 0.69539 Eigenvectors required to have negative eigenvalues: R7 R3 D21 D5 D6 1 -0.61899 -0.61899 -0.17014 0.17014 0.15235 D20 R14 D3 D19 D4 1 -0.15235 0.13074 0.09538 -0.09538 0.07759 RFO step: Lambda0=7.348773999D-02 Lambda=-8.68339031D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.341 Iteration 1 RMS(Cart)= 0.04415645 RMS(Int)= 0.00246266 Iteration 2 RMS(Cart)= 0.00271515 RMS(Int)= 0.00089835 Iteration 3 RMS(Cart)= 0.00000249 RMS(Int)= 0.00089835 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089835 ClnCor: largest displacement from symmetrization is 2.10D-01 for atom 14. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67804 0.03572 0.00000 0.00070 0.00112 2.67917 R2 2.04657 -0.00389 0.00000 -0.00354 -0.00354 2.04303 R3 4.06418 -0.07668 0.00000 -0.00331 -0.00339 4.06079 R4 2.05480 -0.00462 0.00000 -0.00689 -0.00689 2.04792 R5 2.67804 0.03572 0.00000 -0.00679 -0.00692 2.67112 R6 2.04657 -0.00389 0.00000 -0.00543 -0.00543 2.04114 R7 4.06418 -0.07668 0.00000 0.21682 0.21673 4.28091 R8 2.05480 -0.00462 0.00000 -0.00839 -0.00839 2.04641 R9 2.02809 0.00411 0.00000 0.00082 0.00082 2.02891 R10 2.48631 0.00636 0.00000 0.01656 0.01681 2.50313 R11 2.02809 0.00411 0.00000 0.00218 0.00218 2.03027 R12 1.99274 0.01843 0.00000 0.01024 0.01024 2.00298 R13 1.99116 0.02005 0.00000 0.01087 0.01087 2.00203 R14 2.90197 0.01341 0.00000 -0.06155 -0.06179 2.84018 R15 1.99274 0.01843 0.00000 0.01029 0.01029 2.00304 R16 1.99116 0.02005 0.00000 0.01200 0.01200 2.00316 A1 2.04075 -0.00829 0.00000 -0.00571 -0.00606 2.03469 A2 1.73772 0.01569 0.00000 0.00744 0.00727 1.74499 A3 2.02515 0.00367 0.00000 0.03094 0.03106 2.05621 A4 1.85642 -0.00206 0.00000 -0.01270 -0.01259 1.84383 A5 1.87322 0.00821 0.00000 0.02361 0.02262 1.89583 A6 1.91716 -0.01959 0.00000 -0.05650 -0.05643 1.86073 A7 2.04075 -0.00829 0.00000 0.00971 0.00894 2.04968 A8 1.73772 0.01569 0.00000 -0.02384 -0.02379 1.71393 A9 2.02515 0.00367 0.00000 0.03938 0.03711 2.06226 A10 1.85642 -0.00206 0.00000 -0.00832 -0.00805 1.84838 A11 1.87322 0.00821 0.00000 0.03392 0.03223 1.90545 A12 1.91716 -0.01959 0.00000 -0.06960 -0.06909 1.84807 A13 1.93543 0.02339 0.00000 0.03017 0.02964 1.96507 A14 2.20040 -0.01509 0.00000 -0.00968 -0.00932 2.19107 A15 2.13133 -0.00696 0.00000 -0.01327 -0.01387 2.11746 A16 2.20040 -0.01509 0.00000 -0.00753 -0.00768 2.19272 A17 1.93543 0.02339 0.00000 0.02818 0.02799 1.96343 A18 2.13133 -0.00696 0.00000 -0.01454 -0.01477 2.11656 A19 1.95630 -0.01649 0.00000 -0.04981 -0.04926 1.90704 A20 1.98181 -0.01185 0.00000 -0.04964 -0.04977 1.93204 A21 1.91438 0.00279 0.00000 -0.01715 -0.01752 1.89685 A22 1.95289 0.00363 0.00000 0.02792 0.02346 1.97635 A23 1.81525 0.01742 0.00000 0.05627 0.05549 1.87074 A24 1.83086 0.00916 0.00000 0.04787 0.04731 1.87816 A25 1.91438 0.00279 0.00000 0.00810 0.00775 1.92213 A26 1.95630 -0.01649 0.00000 -0.04927 -0.05022 1.90607 A27 1.98181 -0.01185 0.00000 -0.05403 -0.05413 1.92768 A28 1.81525 0.01742 0.00000 0.05306 0.05355 1.86880 A29 1.83086 0.00916 0.00000 0.03634 0.03626 1.86712 A30 1.95289 0.00363 0.00000 0.02192 0.01780 1.97069 D1 0.34811 -0.00261 0.00000 -0.06740 -0.06738 0.28074 D2 -2.98286 0.00507 0.00000 -0.02605 -0.02548 -3.00834 D3 2.33704 0.00143 0.00000 -0.08021 -0.08031 2.25672 D4 -0.99394 0.00910 0.00000 -0.03887 -0.03842 -1.03236 D5 -1.89123 -0.01038 0.00000 -0.12938 -0.12986 -2.02108 D6 1.06098 -0.00271 0.00000 -0.08803 -0.08796 0.97302 D7 0.80312 0.00629 0.00000 0.05654 0.05683 0.85994 D8 -1.20398 -0.00717 0.00000 0.01522 0.01641 -1.18757 D9 2.84498 0.01229 0.00000 0.07395 0.07344 2.91842 D10 2.93027 0.00337 0.00000 0.04872 0.04857 2.97883 D11 0.92317 -0.01008 0.00000 0.00740 0.00815 0.93132 D12 -1.31105 0.00937 0.00000 0.06613 0.06518 -1.24588 D13 -1.33098 0.00209 0.00000 0.04126 0.04149 -1.28949 D14 2.94511 -0.01137 0.00000 -0.00006 0.00108 2.94618 D15 0.71088 0.00808 0.00000 0.05867 0.05811 0.76899 D16 2.98286 -0.00507 0.00000 -0.01943 -0.02017 2.96269 D17 -0.34811 0.00261 0.00000 0.01523 0.01485 -0.33327 D18 0.99394 -0.00910 0.00000 0.00157 0.00083 0.99477 D19 -2.33704 -0.00143 0.00000 0.03622 0.03584 -2.30119 D20 -1.06098 0.00271 0.00000 0.08271 0.08342 -0.97756 D21 1.89123 0.01038 0.00000 0.11736 0.11843 2.00966 D22 1.20398 0.00717 0.00000 0.04907 0.04837 1.25235 D23 -2.84498 -0.01229 0.00000 0.00196 0.00222 -2.84276 D24 -0.80312 -0.00629 0.00000 0.01965 0.01949 -0.78362 D25 -0.92317 0.01008 0.00000 0.05221 0.05184 -0.87133 D26 1.31105 -0.00937 0.00000 0.00510 0.00569 1.31674 D27 -2.93027 -0.00337 0.00000 0.02279 0.02296 -2.90730 D28 -2.94511 0.01137 0.00000 0.05174 0.05164 -2.89347 D29 -0.71088 -0.00808 0.00000 0.00463 0.00549 -0.70539 D30 1.33098 -0.00209 0.00000 0.02232 0.02276 1.35375 D31 0.00000 0.00000 0.00000 -0.01743 -0.01752 -0.01752 D32 -2.93242 -0.01132 0.00000 -0.06003 -0.05973 -2.99214 D33 2.93242 0.01132 0.00000 0.03257 0.03215 2.96456 D34 0.00000 0.00000 0.00000 -0.01003 -0.01005 -0.01005 D35 0.00000 0.00000 0.00000 -0.04386 -0.04333 -0.04333 D36 2.09537 -0.00823 0.00000 -0.06800 -0.06819 2.02718 D37 -2.13448 0.00720 0.00000 -0.00534 -0.00434 -2.13882 D38 -2.09537 0.00823 0.00000 -0.00839 -0.00708 -2.10245 D39 0.00000 0.00000 0.00000 -0.03252 -0.03193 -0.03193 D40 2.05334 0.01542 0.00000 0.03014 0.03191 2.08525 D41 2.13448 -0.00720 0.00000 -0.08399 -0.08484 2.04964 D42 -2.05334 -0.01542 0.00000 -0.10812 -0.10969 -2.16303 D43 0.00000 0.00000 0.00000 -0.04546 -0.04585 -0.04585 Item Value Threshold Converged? Maximum Force 0.076676 0.000450 NO RMS Force 0.016316 0.000300 NO Maximum Displacement 0.159098 0.001800 NO RMS Displacement 0.044760 0.001200 NO Predicted change in Energy=-3.885381D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.511578 0.359287 1.465326 2 6 0 0.524055 0.427489 -1.506121 3 6 0 -0.196021 1.284779 0.657370 4 1 0 -0.636229 2.079505 1.229520 5 6 0 -0.196183 1.307914 -0.667025 6 1 0 -0.645140 2.118638 -1.210568 7 1 0 0.300087 0.451987 -2.562485 8 1 0 0.310036 0.391039 2.527024 9 6 0 -0.329850 -1.524178 -0.735606 10 1 0 -1.334384 -1.618779 -1.060291 11 1 0 0.281261 -2.340081 -1.024111 12 6 0 -0.350917 -1.480690 0.766577 13 1 0 -1.367040 -1.525011 1.064983 14 1 0 0.216014 -2.308665 1.108189 15 1 0 1.596156 0.355676 -1.371414 16 1 0 1.582007 0.275066 1.318634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.972255 0.000000 3 C 1.417753 2.436010 0.000000 4 H 2.081398 3.399874 1.073652 0.000000 5 C 2.438799 1.413496 1.324597 2.094248 0.000000 6 H 3.404955 2.077102 2.094330 2.440417 1.074371 7 H 4.034424 1.080123 3.362607 4.231406 2.138144 8 H 1.081124 4.038984 2.133183 2.330204 3.361379 9 C 3.016545 2.265359 3.138236 4.116081 2.836074 10 H 3.701225 2.799959 3.560460 4.405447 3.164758 11 H 3.679257 2.819703 4.024274 5.045134 3.696394 12 C 2.148875 3.093845 2.771955 3.601487 3.139343 13 H 2.690736 3.741533 3.071214 3.681535 3.520828 14 H 2.707928 3.796846 3.644975 4.471809 4.049807 15 H 3.037008 1.082915 2.862009 3.836664 2.148348 16 H 1.083711 3.020221 2.148994 2.860859 2.858597 6 7 8 9 10 6 H 0.000000 7 H 2.344965 0.000000 8 H 4.226884 5.089883 0.000000 9 C 3.687154 2.763971 3.836960 0.000000 10 H 3.803410 3.035812 4.428579 1.059934 0.000000 11 H 4.557758 3.187882 4.480001 1.059428 1.769716 12 C 4.117138 3.904062 2.653187 1.502959 2.079356 13 H 4.356082 4.454925 2.936222 2.077952 2.127592 14 H 5.071413 4.593704 3.051284 2.076768 2.753540 15 H 2.856101 1.762872 4.105262 2.765430 3.547300 16 H 3.841328 4.091174 1.758285 3.333523 4.213225 11 12 13 14 15 11 H 0.000000 12 C 2.084410 0.000000 13 H 2.783083 1.059961 0.000000 14 H 2.133530 1.060024 1.766929 0.000000 15 H 3.019383 3.425542 4.272417 3.892549 0.000000 16 H 3.744247 2.669015 3.464317 2.930168 2.691293 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [X(C6H10)] New FWG=C01 [X(C6H10)] 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 -0.252693 1.499940 -0.476226 2 6 0 -0.644727 -1.446278 -0.455928 3 6 0 -1.170134 0.794357 0.342601 4 1 0 -1.840082 1.447645 0.869017 5 6 0 -1.337020 -0.519612 0.356470 6 1 0 -2.143087 -0.973654 0.902709 7 1 0 -0.757269 -2.494718 -0.221893 8 1 0 -0.144644 2.557815 -0.281144 9 6 0 1.466560 -0.897099 0.154582 10 1 0 1.643692 -1.234877 1.143515 11 1 0 2.168003 -1.269941 -0.546385 12 6 0 1.589547 0.600758 0.168204 13 1 0 1.786211 0.887778 1.169433 14 1 0 2.376688 0.852749 -0.495544 15 1 0 -0.686290 -1.315165 -1.530073 16 1 0 -0.312422 1.349974 -1.547847 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2255600 3.5144670 2.2322750 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 223.0515437413 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= 7.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Diels Alder\gauss files\transitionguess6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.589180 0.547878 -0.451460 -0.385850 Ang= 107.80 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=4723759. 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) = -231.549735391 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0031 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 -0.015111330 -0.074704345 -0.001655311 2 6 -0.012082128 -0.074227928 0.001626722 3 6 0.006282511 0.029798002 0.012671620 4 1 -0.016162039 0.000027754 -0.007189974 5 6 0.004989708 0.030146857 -0.011520141 6 1 -0.016296258 -0.000504188 0.007270129 7 1 -0.004122788 0.000970112 0.003604302 8 1 -0.004051728 0.000780793 -0.003558469 9 6 0.026977656 0.046455700 0.019458312 10 1 -0.007078711 0.011254332 -0.024140577 11 1 0.013107090 -0.001438323 -0.020981377 12 6 0.030198847 0.046515741 -0.019887128 13 1 -0.007533438 0.012065272 0.022846772 14 1 0.012295521 -0.001176172 0.021551155 15 1 -0.005557712 -0.013336222 0.009994136 16 1 -0.005855201 -0.012627387 -0.010090171 ------------------------------------------------------------------- Cartesian Forces: Max 0.074704345 RMS 0.022533164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067736161 RMS 0.013618526 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04160 -0.00053 0.00004 0.00670 0.01282 Eigenvalues --- 0.01818 0.02370 0.02788 0.03105 0.04310 Eigenvalues --- 0.04501 0.04688 0.04909 0.05018 0.05685 Eigenvalues --- 0.05705 0.05986 0.06349 0.06405 0.06703 Eigenvalues --- 0.07545 0.10346 0.10377 0.14565 0.15496 Eigenvalues --- 0.18372 0.18447 0.20082 0.30991 0.36070 Eigenvalues --- 0.36271 0.37695 0.37697 0.39188 0.39303 Eigenvalues --- 0.43730 0.44052 0.44233 0.44382 0.44786 Eigenvalues --- 0.45102 0.69493 Eigenvectors required to have negative eigenvalues: R7 R3 D21 D5 D20 1 -0.64046 -0.58640 -0.17768 0.17303 -0.15926 D6 R14 D3 D42 D19 1 0.15301 0.13478 0.09685 0.08863 -0.08734 RFO step: Lambda0=5.680012732D-02 Lambda=-7.29601609D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.307 Iteration 1 RMS(Cart)= 0.04019430 RMS(Int)= 0.00312709 Iteration 2 RMS(Cart)= 0.00408146 RMS(Int)= 0.00077317 Iteration 3 RMS(Cart)= 0.00000357 RMS(Int)= 0.00077317 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67917 0.02475 0.00000 -0.00309 -0.00270 2.67646 R2 2.04303 -0.00272 0.00000 -0.00163 -0.00163 2.04140 R3 4.06079 -0.06774 0.00000 -0.07596 -0.07596 3.98483 R4 2.04792 -0.00344 0.00000 -0.00428 -0.00428 2.04364 R5 2.67112 0.02501 0.00000 -0.01339 -0.01343 2.65769 R6 2.04114 -0.00265 0.00000 -0.00412 -0.00412 2.03701 R7 4.28091 -0.06719 0.00000 0.22740 0.22720 4.50811 R8 2.04641 -0.00337 0.00000 -0.00658 -0.00658 2.03983 R9 2.02891 0.00282 0.00000 0.00005 0.00005 2.02895 R10 2.50313 0.00583 0.00000 0.01563 0.01593 2.51905 R11 2.03027 0.00275 0.00000 0.00162 0.00162 2.03189 R12 2.00298 0.01310 0.00000 0.00600 0.00600 2.00899 R13 2.00203 0.01438 0.00000 0.00675 0.00675 2.00878 R14 2.84018 0.00887 0.00000 -0.05468 -0.05496 2.78522 R15 2.00304 0.01315 0.00000 0.00681 0.00681 2.00985 R16 2.00316 0.01444 0.00000 0.00819 0.00819 2.01134 A1 2.03469 -0.00632 0.00000 -0.00734 -0.00745 2.02724 A2 1.74499 0.01287 0.00000 0.02265 0.02280 1.76779 A3 2.05621 0.00277 0.00000 0.01946 0.01984 2.07605 A4 1.84383 -0.00162 0.00000 -0.01395 -0.01407 1.82976 A5 1.89583 0.00665 0.00000 0.01459 0.01395 1.90978 A6 1.86073 -0.01632 0.00000 -0.04561 -0.04573 1.81500 A7 2.04968 -0.00639 0.00000 0.01086 0.01005 2.05973 A8 1.71393 0.01297 0.00000 -0.03004 -0.02990 1.68403 A9 2.06226 0.00275 0.00000 0.03130 0.02880 2.09106 A10 1.84838 -0.00151 0.00000 -0.00193 -0.00167 1.84671 A11 1.90545 0.00668 0.00000 0.02831 0.02696 1.93242 A12 1.84807 -0.01668 0.00000 -0.06352 -0.06305 1.78502 A13 1.96507 0.01792 0.00000 0.02220 0.02165 1.98673 A14 2.19107 -0.01200 0.00000 -0.00715 -0.00659 2.18448 A15 2.11746 -0.00489 0.00000 -0.01019 -0.01080 2.10666 A16 2.19272 -0.01200 0.00000 -0.00377 -0.00360 2.18912 A17 1.96343 0.01805 0.00000 0.02041 0.02011 1.98354 A18 2.11656 -0.00499 0.00000 -0.01227 -0.01260 2.10396 A19 1.90704 -0.01396 0.00000 -0.04482 -0.04401 1.86302 A20 1.93204 -0.01057 0.00000 -0.04110 -0.04085 1.89119 A21 1.89685 0.00235 0.00000 -0.02339 -0.02371 1.87314 A22 1.97635 0.00123 0.00000 0.02114 0.01755 1.99390 A23 1.87074 0.01444 0.00000 0.04955 0.04845 1.91919 A24 1.87816 0.00790 0.00000 0.04142 0.04048 1.91864 A25 1.92213 0.00239 0.00000 0.01775 0.01759 1.93972 A26 1.90607 -0.01401 0.00000 -0.04201 -0.04290 1.86317 A27 1.92768 -0.01071 0.00000 -0.05345 -0.05364 1.87403 A28 1.86880 0.01441 0.00000 0.04146 0.04184 1.91063 A29 1.86712 0.00813 0.00000 0.03055 0.03065 1.89777 A30 1.97069 0.00123 0.00000 0.01118 0.00797 1.97866 D1 0.28074 -0.00353 0.00000 -0.06271 -0.06280 0.21794 D2 -3.00834 0.00425 0.00000 -0.02610 -0.02586 -3.03420 D3 2.25672 -0.00005 0.00000 -0.06824 -0.06854 2.18818 D4 -1.03236 0.00773 0.00000 -0.03163 -0.03160 -1.06396 D5 -2.02108 -0.01009 0.00000 -0.09999 -0.10014 -2.12122 D6 0.97302 -0.00231 0.00000 -0.06338 -0.06320 0.90982 D7 0.85994 0.00487 0.00000 0.03390 0.03404 0.89398 D8 -1.18757 -0.00571 0.00000 -0.00184 -0.00087 -1.18844 D9 2.91842 0.00978 0.00000 0.04969 0.04904 2.96746 D10 2.97883 0.00288 0.00000 0.03040 0.03025 3.00908 D11 0.93132 -0.00770 0.00000 -0.00534 -0.00466 0.92666 D12 -1.24588 0.00779 0.00000 0.04620 0.04525 -1.20063 D13 -1.28949 0.00231 0.00000 0.01992 0.02021 -1.26928 D14 2.94618 -0.00827 0.00000 -0.01583 -0.01469 2.93149 D15 0.76899 0.00722 0.00000 0.03571 0.03521 0.80420 D16 2.96269 -0.00403 0.00000 -0.02827 -0.02881 2.93388 D17 -0.33327 0.00364 0.00000 0.00282 0.00248 -0.33079 D18 0.99477 -0.00794 0.00000 -0.01132 -0.01184 0.98293 D19 -2.30119 -0.00026 0.00000 0.01977 0.01945 -2.28175 D20 -0.97756 0.00264 0.00000 0.07204 0.07267 -0.90489 D21 2.00966 0.01032 0.00000 0.10313 0.10396 2.11362 D22 1.25235 0.00597 0.00000 0.03196 0.03132 1.28367 D23 -2.84276 -0.00975 0.00000 -0.00159 -0.00170 -2.84446 D24 -0.78362 -0.00488 0.00000 0.01066 0.01029 -0.77333 D25 -0.87133 0.00800 0.00000 0.03346 0.03326 -0.83808 D26 1.31674 -0.00773 0.00000 -0.00009 0.00024 1.31698 D27 -2.90730 -0.00285 0.00000 0.01216 0.01223 -2.89507 D28 -2.89347 0.00868 0.00000 0.03108 0.03134 -2.86213 D29 -0.70539 -0.00704 0.00000 -0.00247 -0.00168 -0.70707 D30 1.35375 -0.00217 0.00000 0.00978 0.01031 1.36406 D31 -0.01752 -0.00006 0.00000 -0.02006 -0.02020 -0.03772 D32 -2.99214 -0.01015 0.00000 -0.05641 -0.05621 -3.04836 D33 2.96456 0.01004 0.00000 0.02206 0.02166 2.98623 D34 -0.01005 -0.00005 0.00000 -0.01429 -0.01435 -0.02441 D35 -0.04333 0.00003 0.00000 -0.02292 -0.02259 -0.06592 D36 2.02718 -0.00701 0.00000 -0.03924 -0.03928 1.98790 D37 -2.13882 0.00671 0.00000 0.01316 0.01373 -2.12509 D38 -2.10245 0.00737 0.00000 0.01530 0.01641 -2.08604 D39 -0.03193 0.00033 0.00000 -0.00103 -0.00028 -0.03222 D40 2.08525 0.01405 0.00000 0.05138 0.05274 2.13799 D41 2.04964 -0.00677 0.00000 -0.06144 -0.06225 1.98739 D42 -2.16303 -0.01381 0.00000 -0.07777 -0.07894 -2.24197 D43 -0.04585 -0.00009 0.00000 -0.02537 -0.02592 -0.07177 Item Value Threshold Converged? Maximum Force 0.067736 0.000450 NO RMS Force 0.013619 0.000300 NO Maximum Displacement 0.158885 0.001800 NO RMS Displacement 0.041982 0.001200 NO Predicted change in Energy=-4.715303D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507429 0.331282 1.433309 2 6 0 0.551831 0.487373 -1.526487 3 6 0 -0.195109 1.280242 0.651079 4 1 0 -0.672824 2.049538 1.227927 5 6 0 -0.187035 1.334061 -0.680836 6 1 0 -0.678808 2.138129 -1.198283 7 1 0 0.326011 0.501963 -2.580407 8 1 0 0.317326 0.356244 2.496418 9 6 0 -0.339828 -1.564812 -0.699137 10 1 0 -1.332455 -1.639986 -1.072293 11 1 0 0.301981 -2.355596 -1.003629 12 6 0 -0.360841 -1.472862 0.771717 13 1 0 -1.368341 -1.471244 1.112473 14 1 0 0.219068 -2.270366 1.172406 15 1 0 1.611320 0.359023 -1.364682 16 1 0 1.565707 0.190987 1.260425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.964242 0.000000 3 C 1.416323 2.434820 0.000000 4 H 2.094656 3.395133 1.073676 0.000000 5 C 2.440790 1.406389 1.333026 2.095536 0.000000 6 H 3.405456 2.084990 2.095250 2.427834 1.075229 7 H 4.021438 1.077941 3.364489 4.230375 2.136347 8 H 1.080260 4.031866 2.126414 2.335960 3.362357 9 C 2.976633 2.385587 3.152517 4.109500 2.902955 10 H 3.680913 2.877930 3.576493 4.397580 3.210947 11 H 3.633206 2.901427 4.025478 5.033417 3.735893 12 C 2.108681 3.155508 2.760726 3.565496 3.165271 13 H 2.621173 3.806225 3.026554 3.590679 3.532870 14 H 2.630550 3.872968 3.612498 4.411363 4.073244 15 H 3.008006 1.079431 2.859217 3.846657 2.156948 16 H 1.081446 2.980380 2.158299 2.909689 2.854333 6 7 8 9 10 6 H 0.000000 7 H 2.365792 0.000000 8 H 4.221162 5.078923 0.000000 9 C 3.751777 2.872991 3.786011 0.000000 10 H 3.836311 3.100462 4.409355 1.063112 0.000000 11 H 4.603629 3.263809 4.427712 1.063001 1.785551 12 C 4.125683 3.950751 2.603869 1.473875 2.091014 13 H 4.340808 4.516828 2.845433 2.085312 2.191567 14 H 5.085388 4.666996 2.943084 2.076739 2.800585 15 H 2.904754 1.774948 4.072163 2.819763 3.570341 16 H 3.856741 4.047906 1.764496 3.248658 4.146491 11 12 13 14 15 11 H 0.000000 12 C 2.090550 0.000000 13 H 2.837241 1.063567 0.000000 14 H 2.179281 1.064358 1.778217 0.000000 15 H 3.035437 3.436483 4.285387 3.910097 0.000000 16 H 3.634285 2.592068 3.375432 2.807035 2.630874 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 -0.056113 1.478641 -0.491180 2 6 0 -0.870814 -1.371236 -0.456658 3 6 0 -1.064031 0.923348 0.334484 4 1 0 -1.622770 1.654187 0.888078 5 6 0 -1.413331 -0.362849 0.359896 6 1 0 -2.247434 -0.690990 0.953792 7 1 0 -1.092278 -2.396780 -0.209336 8 1 0 0.178998 2.519197 -0.321095 9 6 0 1.405715 -1.028902 0.168841 10 1 0 1.514470 -1.416037 1.152968 11 1 0 2.026150 -1.497968 -0.555734 12 6 0 1.646433 0.425181 0.170706 13 1 0 1.841467 0.750968 1.164184 14 1 0 2.437646 0.641568 -0.507539 15 1 0 -0.837678 -1.235105 -1.526958 16 1 0 -0.085720 1.285863 -1.554893 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2732260 3.4298155 2.2184387 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 222.7614920870 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= 7.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Diels Alder\gauss files\transitionguess6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998314 0.005578 -0.000121 0.057784 Ang= 6.66 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=4723713. 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) = -231.554709539 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0030 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 -0.016363604 -0.059659984 -0.002650230 2 6 -0.012033683 -0.058913561 0.002852631 3 6 0.010196639 0.024217097 0.014332017 4 1 -0.014724303 -0.002009334 -0.005659525 5 6 0.007458552 0.024799873 -0.011957355 6 1 -0.015142358 -0.003192943 0.005520795 7 1 -0.002485304 0.001655911 0.002305596 8 1 -0.002474623 0.000811281 -0.002430387 9 6 0.020010527 0.034696774 0.016671581 10 1 -0.003497053 0.010855643 -0.020163160 11 1 0.010691063 0.001165368 -0.017784234 12 6 0.023825732 0.035827539 -0.016646444 13 1 -0.004225729 0.011044819 0.017770896 14 1 0.009914954 0.001826254 0.018003215 15 1 -0.005444619 -0.012602165 0.009599735 16 1 -0.005706190 -0.010522572 -0.009765130 ------------------------------------------------------------------- Cartesian Forces: Max 0.059659984 RMS 0.018312647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056842698 RMS 0.011261585 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05460 0.00004 0.00173 0.00799 0.01281 Eigenvalues --- 0.01957 0.02369 0.02785 0.03104 0.04286 Eigenvalues --- 0.04487 0.04657 0.04875 0.05035 0.05668 Eigenvalues --- 0.05796 0.05972 0.06337 0.06395 0.06684 Eigenvalues --- 0.07572 0.10339 0.10369 0.14526 0.15449 Eigenvalues --- 0.18228 0.18304 0.20045 0.30931 0.36070 Eigenvalues --- 0.36271 0.37696 0.37697 0.39182 0.39301 Eigenvalues --- 0.43730 0.44023 0.44232 0.44383 0.44789 Eigenvalues --- 0.45085 0.69384 Eigenvectors required to have negative eigenvalues: R7 R3 D21 D5 D20 1 -0.66816 -0.53903 -0.18859 0.17033 -0.17014 D6 R14 D42 D3 D40 1 0.14732 0.13576 0.10219 0.09892 -0.09460 RFO step: Lambda0=3.703047952D-02 Lambda=-6.08425370D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.523 Iteration 1 RMS(Cart)= 0.04362373 RMS(Int)= 0.00278386 Iteration 2 RMS(Cart)= 0.00219504 RMS(Int)= 0.00163464 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00163464 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00163464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67646 0.01632 0.00000 -0.01919 -0.01871 2.65775 R2 2.04140 -0.00194 0.00000 -0.00359 -0.00359 2.03781 R3 3.98483 -0.05684 0.00000 0.04694 0.04687 4.03170 R4 2.04364 -0.00266 0.00000 -0.00716 -0.00716 2.03648 R5 2.65769 0.01693 0.00000 -0.02117 -0.02104 2.63665 R6 2.03701 -0.00171 0.00000 -0.00334 -0.00334 2.03368 R7 4.50811 -0.05662 0.00000 0.12321 0.12293 4.63104 R8 2.03983 -0.00241 0.00000 -0.00717 -0.00717 2.03266 R9 2.02895 0.00207 0.00000 0.00071 0.00071 2.02966 R10 2.51905 0.00672 0.00000 0.02835 0.02889 2.54794 R11 2.03189 0.00188 0.00000 0.00039 0.00039 2.03227 R12 2.00899 0.00957 0.00000 0.00719 0.00719 2.01618 R13 2.00878 0.01068 0.00000 0.00922 0.00922 2.01800 R14 2.78522 0.00629 0.00000 -0.08304 -0.08356 2.70166 R15 2.00985 0.00971 0.00000 0.00840 0.00840 2.01825 R16 2.01134 0.01081 0.00000 0.01024 0.01024 2.02159 A1 2.02724 -0.00481 0.00000 0.00492 0.00435 2.03158 A2 1.76779 0.01065 0.00000 0.00524 0.00558 1.77338 A3 2.07605 0.00212 0.00000 0.03160 0.03043 2.10648 A4 1.82976 -0.00144 0.00000 -0.01614 -0.01630 1.81346 A5 1.90978 0.00545 0.00000 0.02972 0.02768 1.93746 A6 1.81500 -0.01366 0.00000 -0.07989 -0.07959 1.73541 A7 2.05973 -0.00496 0.00000 0.00459 0.00380 2.06354 A8 1.68403 0.01078 0.00000 -0.00869 -0.00841 1.67562 A9 2.09106 0.00210 0.00000 0.03413 0.03110 2.12216 A10 1.84671 -0.00097 0.00000 -0.00032 -0.00026 1.84645 A11 1.93242 0.00552 0.00000 0.03175 0.02950 1.96192 A12 1.78502 -0.01468 0.00000 -0.10038 -0.09967 1.68535 A13 1.98673 0.01380 0.00000 0.03290 0.03206 2.01879 A14 2.18448 -0.00964 0.00000 -0.01491 -0.01506 2.16942 A15 2.10666 -0.00342 0.00000 -0.01166 -0.01255 2.09411 A16 2.18912 -0.00965 0.00000 -0.01185 -0.01231 2.17681 A17 1.98354 0.01416 0.00000 0.03358 0.03301 2.01654 A18 2.10396 -0.00372 0.00000 -0.01510 -0.01574 2.08823 A19 1.86302 -0.01192 0.00000 -0.07439 -0.07361 1.78941 A20 1.89119 -0.00958 0.00000 -0.07522 -0.07486 1.81632 A21 1.87314 0.00192 0.00000 -0.00969 -0.00955 1.86359 A22 1.99390 -0.00015 0.00000 0.02110 0.01191 2.00581 A23 1.91919 0.01199 0.00000 0.07204 0.06984 1.98902 A24 1.91864 0.00687 0.00000 0.05711 0.05510 1.97374 A25 1.93972 0.00188 0.00000 0.00179 0.00179 1.94151 A26 1.86317 -0.01192 0.00000 -0.06338 -0.06352 1.79965 A27 1.87403 -0.00955 0.00000 -0.07948 -0.07916 1.79487 A28 1.91063 0.01200 0.00000 0.06515 0.06412 1.97475 A29 1.89777 0.00714 0.00000 0.05553 0.05428 1.95204 A30 1.97866 -0.00026 0.00000 0.01529 0.00757 1.98623 D1 0.21794 -0.00399 0.00000 -0.07150 -0.07149 0.14645 D2 -3.03420 0.00358 0.00000 -0.00643 -0.00586 -3.04007 D3 2.18818 -0.00117 0.00000 -0.08542 -0.08564 2.10255 D4 -1.06396 0.00640 0.00000 -0.02035 -0.02001 -1.08398 D5 -2.12122 -0.00970 0.00000 -0.16572 -0.16662 -2.28784 D6 0.90982 -0.00213 0.00000 -0.10066 -0.10100 0.80882 D7 0.89398 0.00388 0.00000 0.02836 0.02833 0.92232 D8 -1.18844 -0.00440 0.00000 -0.01272 -0.01103 -1.19947 D9 2.96746 0.00777 0.00000 0.04806 0.04696 3.01442 D10 3.00908 0.00258 0.00000 0.02970 0.02911 3.03819 D11 0.92666 -0.00571 0.00000 -0.01137 -0.01026 0.91640 D12 -1.20063 0.00646 0.00000 0.04941 0.04773 -1.15290 D13 -1.26928 0.00248 0.00000 0.02367 0.02357 -1.24570 D14 2.93149 -0.00580 0.00000 -0.01740 -0.01579 2.91570 D15 0.80420 0.00637 0.00000 0.04337 0.04220 0.84640 D16 2.93388 -0.00284 0.00000 0.00520 0.00456 2.93844 D17 -0.33079 0.00450 0.00000 0.06640 0.06628 -0.26451 D18 0.98293 -0.00670 0.00000 0.00942 0.00881 0.99173 D19 -2.28175 0.00065 0.00000 0.07061 0.07053 -2.21121 D20 -0.90489 0.00326 0.00000 0.12422 0.12485 -0.78004 D21 2.11362 0.01061 0.00000 0.18541 0.18658 2.30020 D22 1.28367 0.00506 0.00000 0.02969 0.02787 1.31154 D23 -2.84446 -0.00779 0.00000 -0.03296 -0.03196 -2.87642 D24 -0.77333 -0.00375 0.00000 -0.01113 -0.01127 -0.78460 D25 -0.83808 0.00640 0.00000 0.02831 0.02719 -0.81088 D26 1.31698 -0.00645 0.00000 -0.03434 -0.03264 1.28434 D27 -2.89507 -0.00241 0.00000 -0.01251 -0.01195 -2.90702 D28 -2.86213 0.00683 0.00000 0.03555 0.03448 -2.82766 D29 -0.70707 -0.00601 0.00000 -0.02710 -0.02536 -0.73243 D30 1.36406 -0.00197 0.00000 -0.00527 -0.00467 1.35939 D31 -0.03772 -0.00008 0.00000 -0.00755 -0.00765 -0.04537 D32 -3.04836 -0.00900 0.00000 -0.07582 -0.07491 -3.12326 D33 2.98623 0.00894 0.00000 0.06426 0.06324 3.04947 D34 -0.02441 0.00001 0.00000 -0.00401 -0.00402 -0.02842 D35 -0.06592 0.00020 0.00000 -0.00742 -0.00721 -0.07313 D36 1.98790 -0.00586 0.00000 -0.04375 -0.04480 1.94310 D37 -2.12509 0.00636 0.00000 0.05444 0.05580 -2.06929 D38 -2.08604 0.00701 0.00000 0.04852 0.05029 -2.03574 D39 -0.03222 0.00095 0.00000 0.01219 0.01270 -0.01951 D40 2.13799 0.01317 0.00000 0.11038 0.11330 2.25129 D41 1.98739 -0.00641 0.00000 -0.07181 -0.07331 1.91408 D42 -2.24197 -0.01247 0.00000 -0.10813 -0.11090 -2.35288 D43 -0.07177 -0.00025 0.00000 -0.00994 -0.01031 -0.08208 Item Value Threshold Converged? Maximum Force 0.056843 0.000450 NO RMS Force 0.011262 0.000300 NO Maximum Displacement 0.137866 0.001800 NO RMS Displacement 0.043253 0.001200 NO Predicted change in Energy=-1.172034D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520880 0.338785 1.411500 2 6 0 0.571335 0.516331 -1.518764 3 6 0 -0.188136 1.290288 0.656544 4 1 0 -0.728680 2.025055 1.223566 5 6 0 -0.179215 1.351289 -0.690359 6 1 0 -0.736666 2.122335 -1.191650 7 1 0 0.361084 0.523772 -2.574174 8 1 0 0.347270 0.345107 2.475777 9 6 0 -0.354566 -1.587541 -0.669015 10 1 0 -1.323050 -1.611378 -1.115989 11 1 0 0.323589 -2.331923 -1.024496 12 6 0 -0.375462 -1.483172 0.756675 13 1 0 -1.363144 -1.425566 1.158940 14 1 0 0.236365 -2.228827 1.219377 15 1 0 1.601753 0.291389 -1.307497 16 1 0 1.552074 0.118032 1.189565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.936072 0.000000 3 C 1.406422 2.430590 0.000000 4 H 2.107184 3.389198 1.074050 0.000000 5 C 2.435797 1.395255 1.348312 2.102137 0.000000 6 H 3.396890 2.096932 2.099763 2.417187 1.075433 7 H 3.993164 1.076175 3.365520 4.226614 2.127315 8 H 1.078362 4.004483 2.118877 2.355404 3.363630 9 C 2.967437 2.450641 3.172807 4.095445 2.944134 10 H 3.686654 2.877163 3.584629 4.364681 3.204203 11 H 3.620178 2.901418 4.025937 5.014410 3.732360 12 C 2.133484 3.173651 2.781582 3.556741 3.188509 13 H 2.593505 3.831876 3.001485 3.509061 3.540130 14 H 2.590462 3.891724 3.589032 4.361977 4.078852 15 H 2.926342 1.075636 2.838831 3.852635 2.162428 16 H 1.077659 2.907840 2.164863 2.973169 2.837675 6 7 8 9 10 6 H 0.000000 7 H 2.381561 0.000000 8 H 4.217046 5.053130 0.000000 9 C 3.765943 2.932478 3.757316 0.000000 10 H 3.780236 3.085689 4.417985 1.066918 0.000000 11 H 4.581757 3.249292 4.406696 1.067880 1.799716 12 C 4.114137 3.957889 2.611563 1.429658 2.102673 13 H 4.301785 4.550717 2.791928 2.094011 2.282857 14 H 5.068772 4.688645 2.866353 2.080018 2.875231 15 H 2.972203 1.788221 3.986198 2.786615 3.494520 16 H 3.863386 3.968478 1.776924 3.162052 4.070967 11 12 13 14 15 11 H 0.000000 12 C 2.093233 0.000000 13 H 2.904125 1.068013 0.000000 14 H 2.247934 1.069779 1.790896 0.000000 15 H 2.931819 3.364410 4.221595 3.821108 0.000000 16 H 3.523283 2.542959 3.298807 2.690674 2.503565 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 -0.054145 1.457536 -0.506482 2 6 0 -0.907874 -1.351382 -0.465960 3 6 0 -1.061561 0.940783 0.327845 4 1 0 -1.574955 1.660407 0.937889 5 6 0 -1.432362 -0.355184 0.358200 6 1 0 -2.225281 -0.666387 1.014696 7 1 0 -1.133267 -2.377190 -0.231294 8 1 0 0.206290 2.493485 -0.358674 9 6 0 1.431170 -1.016852 0.184118 10 1 0 1.467812 -1.461387 1.153324 11 1 0 1.986073 -1.532335 -0.568695 12 6 0 1.661931 0.394060 0.183340 13 1 0 1.818235 0.794401 1.161066 14 1 0 2.414874 0.673853 -0.523214 15 1 0 -0.766181 -1.193558 -1.520478 16 1 0 -0.016560 1.194951 -1.550985 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3216749 3.3688623 2.2165171 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 222.8818859204 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= 6.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Diels Alder\gauss files\transitionguess6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.002016 0.001022 0.004209 Ang= 0.55 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=4723741. 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) = -231.567184227 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0028 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 -0.015147840 -0.030280772 -0.002284465 2 6 -0.013381283 -0.033129869 0.003728922 3 6 0.014925970 0.013930989 0.019110606 4 1 -0.012163836 -0.004690861 -0.003602121 5 6 0.012208703 0.014945988 -0.016813184 6 1 -0.012544572 -0.005860617 0.003045853 7 1 -0.000270954 0.001824709 0.000839917 8 1 -0.000696116 0.000412945 -0.001016289 9 6 0.010816261 0.015915192 0.013290595 10 1 0.000298150 0.011296320 -0.013792556 11 1 0.007902082 0.004706085 -0.012941977 12 6 0.011990178 0.015438529 -0.013322159 13 1 -0.000380547 0.010106992 0.011383512 14 1 0.007753959 0.005695735 0.012648760 15 1 -0.005688107 -0.011380706 0.008845268 16 1 -0.005622047 -0.008930661 -0.009120681 ------------------------------------------------------------------- Cartesian Forces: Max 0.033129869 RMS 0.011958873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039154299 RMS 0.007746052 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07019 0.00008 0.00102 0.00949 0.01281 Eigenvalues --- 0.02319 0.02365 0.02777 0.03099 0.04213 Eigenvalues --- 0.04454 0.04571 0.04710 0.05055 0.05596 Eigenvalues --- 0.05737 0.06031 0.06310 0.06385 0.06630 Eigenvalues --- 0.07580 0.10328 0.10358 0.14429 0.15301 Eigenvalues --- 0.17877 0.18078 0.19975 0.30793 0.36070 Eigenvalues --- 0.36271 0.37696 0.37700 0.39171 0.39298 Eigenvalues --- 0.43730 0.43911 0.44230 0.44384 0.44805 Eigenvalues --- 0.45050 0.69140 Eigenvectors required to have negative eigenvalues: R7 R3 D21 D5 D20 1 0.61690 0.56224 0.19972 -0.18058 0.17871 D6 R14 D42 D40 R5 1 -0.15441 -0.13995 -0.12719 0.12651 -0.09797 RFO step: Lambda0=1.108566210D-02 Lambda=-4.33549093D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.676 Iteration 1 RMS(Cart)= 0.05377467 RMS(Int)= 0.00323709 Iteration 2 RMS(Cart)= 0.00261576 RMS(Int)= 0.00194036 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00194036 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00194036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65775 0.00263 0.00000 -0.03926 -0.03892 2.61883 R2 2.03781 -0.00089 0.00000 -0.00283 -0.00283 2.03498 R3 4.03170 -0.03636 0.00000 0.04305 0.04278 4.07448 R4 2.03648 -0.00167 0.00000 -0.00598 -0.00598 2.03050 R5 2.63665 0.00367 0.00000 -0.03409 -0.03371 2.60294 R6 2.03368 -0.00076 0.00000 -0.00158 -0.00158 2.03210 R7 4.63104 -0.03915 0.00000 -0.04983 -0.04999 4.58105 R8 2.03266 -0.00133 0.00000 -0.00428 -0.00428 2.02838 R9 2.02966 0.00101 0.00000 0.00021 0.00021 2.02987 R10 2.54794 0.01092 0.00000 0.04044 0.04111 2.58905 R11 2.03227 0.00088 0.00000 -0.00073 -0.00073 2.03154 R12 2.01618 0.00526 0.00000 0.00441 0.00441 2.02060 R13 2.01800 0.00605 0.00000 0.00682 0.00682 2.02482 R14 2.70166 0.00292 0.00000 -0.07736 -0.07803 2.62363 R15 2.01825 0.00518 0.00000 0.00483 0.00483 2.02308 R16 2.02159 0.00594 0.00000 0.00659 0.00659 2.02818 A1 2.03158 -0.00238 0.00000 0.01602 0.01530 2.04688 A2 1.77338 0.00712 0.00000 0.00623 0.00663 1.78001 A3 2.10648 0.00127 0.00000 0.02159 0.01949 2.12597 A4 1.81346 -0.00112 0.00000 -0.01026 -0.01041 1.80305 A5 1.93746 0.00390 0.00000 0.02877 0.02632 1.96379 A6 1.73541 -0.01061 0.00000 -0.09781 -0.09769 1.63772 A7 2.06354 -0.00267 0.00000 0.00540 0.00472 2.06825 A8 1.67562 0.00746 0.00000 0.02080 0.02121 1.69684 A9 2.12216 0.00110 0.00000 0.01751 0.01604 2.13820 A10 1.84645 -0.00057 0.00000 0.00017 -0.00024 1.84621 A11 1.96192 0.00391 0.00000 0.02580 0.02367 1.98558 A12 1.68535 -0.01164 0.00000 -0.11281 -0.11259 1.57275 A13 2.01879 0.00803 0.00000 0.03088 0.02973 2.04851 A14 2.16942 -0.00614 0.00000 -0.01877 -0.01905 2.15037 A15 2.09411 -0.00164 0.00000 -0.00914 -0.01026 2.08385 A16 2.17681 -0.00582 0.00000 -0.01471 -0.01489 2.16192 A17 2.01654 0.00812 0.00000 0.03056 0.02950 2.04604 A18 2.08823 -0.00196 0.00000 -0.01202 -0.01306 2.07516 A19 1.78941 -0.00949 0.00000 -0.08872 -0.08795 1.70146 A20 1.81632 -0.00815 0.00000 -0.08997 -0.08924 1.72708 A21 1.86359 0.00146 0.00000 0.00725 0.00750 1.87109 A22 2.00581 -0.00110 0.00000 0.01231 0.00124 2.00706 A23 1.98902 0.00840 0.00000 0.06677 0.06420 2.05323 A24 1.97374 0.00543 0.00000 0.05623 0.05380 2.02754 A25 1.94151 0.00109 0.00000 -0.00482 -0.00476 1.93674 A26 1.79965 -0.00910 0.00000 -0.07159 -0.07054 1.72911 A27 1.79487 -0.00807 0.00000 -0.08937 -0.08829 1.70658 A28 1.97475 0.00848 0.00000 0.06460 0.06214 2.03688 A29 1.95204 0.00582 0.00000 0.06209 0.05949 2.01154 A30 1.98623 -0.00113 0.00000 0.01092 0.00164 1.98787 D1 0.14645 -0.00393 0.00000 -0.06457 -0.06455 0.08190 D2 -3.04007 0.00271 0.00000 0.01218 0.01268 -3.02739 D3 2.10255 -0.00187 0.00000 -0.06618 -0.06628 2.03626 D4 -1.08398 0.00477 0.00000 0.01057 0.01094 -1.07304 D5 -2.28784 -0.00950 0.00000 -0.17366 -0.17452 -2.46237 D6 0.80882 -0.00286 0.00000 -0.09691 -0.09730 0.71152 D7 0.92232 0.00210 0.00000 0.01195 0.01196 0.93428 D8 -1.19947 -0.00309 0.00000 -0.01948 -0.01766 -1.21713 D9 3.01442 0.00480 0.00000 0.03098 0.02987 3.04429 D10 3.03819 0.00198 0.00000 0.02818 0.02746 3.06564 D11 0.91640 -0.00321 0.00000 -0.00325 -0.00217 0.91423 D12 -1.15290 0.00469 0.00000 0.04721 0.04536 -1.10753 D13 -1.24570 0.00214 0.00000 0.02194 0.02169 -1.22401 D14 2.91570 -0.00305 0.00000 -0.00949 -0.00793 2.90776 D15 0.84640 0.00485 0.00000 0.04098 0.03959 0.88600 D16 2.93844 -0.00149 0.00000 0.01761 0.01733 2.95577 D17 -0.26451 0.00489 0.00000 0.09027 0.09049 -0.17402 D18 0.99173 -0.00457 0.00000 0.00279 0.00265 0.99438 D19 -2.21121 0.00181 0.00000 0.07544 0.07581 -2.13541 D20 -0.78004 0.00426 0.00000 0.12023 0.12044 -0.65961 D21 2.30020 0.01064 0.00000 0.19288 0.19359 2.49379 D22 1.31154 0.00369 0.00000 0.02791 0.02565 1.33719 D23 -2.87642 -0.00477 0.00000 -0.03169 -0.02960 -2.90602 D24 -0.78460 -0.00190 0.00000 -0.00833 -0.00824 -0.79284 D25 -0.81088 0.00378 0.00000 0.01376 0.01199 -0.79889 D26 1.28434 -0.00468 0.00000 -0.04583 -0.04326 1.24108 D27 -2.90702 -0.00181 0.00000 -0.02248 -0.02189 -2.92892 D28 -2.82766 0.00403 0.00000 0.02763 0.02526 -2.80240 D29 -0.73243 -0.00443 0.00000 -0.03197 -0.02999 -0.76242 D30 1.35939 -0.00156 0.00000 -0.00861 -0.00863 1.35076 D31 -0.04537 0.00005 0.00000 0.00225 0.00235 -0.04302 D32 -3.12326 -0.00690 0.00000 -0.07455 -0.07334 3.08659 D33 3.04947 0.00718 0.00000 0.08306 0.08202 3.13149 D34 -0.02842 0.00024 0.00000 0.00626 0.00633 -0.02209 D35 -0.07313 0.00024 0.00000 0.00000 -0.00011 -0.07324 D36 1.94310 -0.00512 0.00000 -0.05231 -0.05383 1.88927 D37 -2.06929 0.00601 0.00000 0.07578 0.07723 -1.99205 D38 -2.03574 0.00653 0.00000 0.06868 0.07006 -1.96569 D39 -0.01951 0.00118 0.00000 0.01637 0.01633 -0.00318 D40 2.25129 0.01231 0.00000 0.14446 0.14740 2.39868 D41 1.91408 -0.00589 0.00000 -0.07485 -0.07627 1.83781 D42 -2.35288 -0.01124 0.00000 -0.12717 -0.12999 -2.48287 D43 -0.08208 -0.00011 0.00000 0.00092 0.00107 -0.08101 Item Value Threshold Converged? Maximum Force 0.039154 0.000450 NO RMS Force 0.007746 0.000300 NO Maximum Displacement 0.220904 0.001800 NO RMS Displacement 0.053767 0.001200 NO Predicted change in Energy=-1.894188D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.525955 0.352850 1.399762 2 6 0 0.563802 0.501971 -1.493288 3 6 0 -0.176357 1.300861 0.672747 4 1 0 -0.770915 2.005257 1.224247 5 6 0 -0.172077 1.350928 -0.696397 6 1 0 -0.782673 2.084350 -1.191356 7 1 0 0.374455 0.498891 -2.551823 8 1 0 0.370482 0.333253 2.465162 9 6 0 -0.355393 -1.577892 -0.653092 10 1 0 -1.290256 -1.536073 -1.170379 11 1 0 0.361850 -2.257018 -1.068348 12 6 0 -0.380967 -1.485738 0.731976 13 1 0 -1.342703 -1.375309 1.189125 14 1 0 0.270372 -2.164880 1.248143 15 1 0 1.551391 0.174492 -1.229561 16 1 0 1.518464 0.048035 1.123083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.897138 0.000000 3 C 1.385827 2.424411 0.000000 4 H 2.107872 3.380287 1.074162 0.000000 5 C 2.424312 1.377418 1.370066 2.115568 0.000000 6 H 3.380014 2.099544 2.111008 2.416926 1.075045 7 H 3.957183 1.075340 3.368145 4.223708 2.113591 8 H 1.076863 3.966758 2.109040 2.374501 3.365337 9 C 2.952753 2.424186 3.174448 4.066450 2.934870 10 H 3.670461 2.774063 3.561753 4.306387 3.132054 11 H 3.595819 2.798818 3.997447 4.970527 3.666156 12 C 2.156121 3.129757 2.794729 3.547032 3.182854 13 H 2.553975 3.788705 2.964608 3.428761 3.515385 14 H 2.535207 3.835836 3.541470 4.298243 4.042017 15 H 2.827838 1.073372 2.805815 3.842653 2.153743 16 H 1.074494 2.821850 2.155179 3.013671 2.804633 6 7 8 9 10 6 H 0.000000 7 H 2.388199 0.000000 8 H 4.215001 5.019720 0.000000 9 C 3.726166 2.907041 3.728656 0.000000 10 H 3.655892 2.969971 4.412437 1.069254 0.000000 11 H 4.491385 3.129839 4.381242 1.071489 1.805443 12 C 4.075059 3.910595 2.622469 1.388365 2.109098 13 H 4.236693 4.522825 2.735409 2.099901 2.365556 14 H 5.011588 4.641794 2.780616 2.085864 2.946220 15 H 3.016103 1.799664 3.882104 2.653110 3.317303 16 H 3.846874 3.875172 1.788963 3.051193 3.957055 11 12 13 14 15 11 H 0.000000 12 C 2.094711 0.000000 13 H 2.962954 1.070568 0.000000 14 H 2.320127 1.073268 1.796919 0.000000 15 H 2.711686 3.215276 4.077709 3.640424 0.000000 16 H 3.384287 2.472502 3.196334 2.543691 2.356270 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 -0.109812 1.445167 -0.507822 2 6 0 -0.840457 -1.358049 -0.468481 3 6 0 -1.099441 0.923324 0.310000 4 1 0 -1.607237 1.604631 0.967107 5 6 0 -1.423733 -0.407473 0.339897 6 1 0 -2.168229 -0.745218 1.038020 7 1 0 -1.028848 -2.395737 -0.258551 8 1 0 0.140805 2.484355 -0.377769 9 6 0 1.455708 -0.957014 0.197460 10 1 0 1.416214 -1.456935 1.141825 11 1 0 1.952491 -1.499553 -0.581607 12 6 0 1.647196 0.418066 0.204107 13 1 0 1.739743 0.886303 1.162390 14 1 0 2.338548 0.787623 -0.528945 15 1 0 -0.579854 -1.164066 -1.491507 16 1 0 0.019604 1.114472 -1.521938 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3792567 3.4159838 2.2491720 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 224.3337650175 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= 6.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Diels Alder\gauss files\transitionguess6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 -0.000051 0.005082 -0.015552 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=4723895. 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) = -231.586127630 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0023 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 -0.007468171 -0.008290626 0.002307500 2 6 -0.009402410 -0.015074998 0.000880174 3 6 0.013260125 0.008497235 0.014041630 4 1 -0.009030952 -0.005323016 -0.002201997 5 6 0.011249986 0.009669100 -0.012706236 6 1 -0.009147815 -0.006016633 0.001471073 7 1 0.001328266 0.001032581 0.000063975 8 1 0.000526252 -0.000106022 -0.000192287 9 6 0.003714607 0.001295882 0.002494294 10 1 0.001792051 0.009986205 -0.007258302 11 1 0.005360927 0.005998577 -0.007674502 12 6 0.001555294 -0.001903811 -0.003316944 13 1 0.001175829 0.008195347 0.005562269 14 1 0.005552520 0.006754510 0.007011150 15 1 -0.005488799 -0.008274257 0.006624129 16 1 -0.004977710 -0.006440074 -0.007105926 ------------------------------------------------------------------- Cartesian Forces: Max 0.015074998 RMS 0.006945043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021659588 RMS 0.004570946 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07435 -0.00001 0.00113 0.00971 0.01280 Eigenvalues --- 0.02357 0.02435 0.02774 0.03089 0.04061 Eigenvalues --- 0.04390 0.04454 0.04613 0.05129 0.05449 Eigenvalues --- 0.05648 0.06068 0.06268 0.06449 0.06562 Eigenvalues --- 0.07719 0.10318 0.10346 0.14274 0.15013 Eigenvalues --- 0.17272 0.17854 0.19900 0.30635 0.36068 Eigenvalues --- 0.36270 0.37696 0.37700 0.39164 0.39293 Eigenvalues --- 0.43729 0.43871 0.44227 0.44384 0.44797 Eigenvalues --- 0.44999 0.69042 Eigenvectors required to have negative eigenvalues: R7 R3 D21 D5 D20 1 -0.59714 -0.56827 -0.20691 0.18880 -0.18155 D6 D42 D40 R14 R5 1 0.15862 0.14491 -0.14424 0.12534 0.09944 RFO step: Lambda0=1.075464003D-03 Lambda=-2.39609367D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.658 Iteration 1 RMS(Cart)= 0.05384344 RMS(Int)= 0.00275910 Iteration 2 RMS(Cart)= 0.00358970 RMS(Int)= 0.00091398 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00091397 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61883 -0.00082 0.00000 -0.02442 -0.02445 2.59438 R2 2.03498 -0.00026 0.00000 -0.00243 -0.00243 2.03255 R3 4.07448 -0.01498 0.00000 0.06700 0.06671 4.14119 R4 2.03050 -0.00094 0.00000 -0.00384 -0.00384 2.02666 R5 2.60294 0.00004 0.00000 -0.01233 -0.01186 2.59108 R6 2.03210 -0.00030 0.00000 -0.00044 -0.00044 2.03166 R7 4.58105 -0.02166 0.00000 -0.22081 -0.22079 4.36026 R8 2.02838 -0.00090 0.00000 -0.00185 -0.00185 2.02653 R9 2.02987 0.00038 0.00000 -0.00003 -0.00003 2.02985 R10 2.58905 0.00979 0.00000 0.02774 0.02815 2.61720 R11 2.03154 0.00041 0.00000 -0.00130 -0.00130 2.03024 R12 2.02060 0.00234 0.00000 0.00152 0.00152 2.02212 R13 2.02482 0.00276 0.00000 0.00305 0.00305 2.02787 R14 2.62363 0.00634 0.00000 -0.01038 -0.01081 2.61282 R15 2.02308 0.00216 0.00000 0.00090 0.00090 2.02398 R16 2.02818 0.00247 0.00000 0.00152 0.00152 2.02970 A1 2.04688 -0.00028 0.00000 0.02153 0.02115 2.06803 A2 1.78001 0.00350 0.00000 -0.00669 -0.00655 1.77345 A3 2.12597 0.00020 0.00000 -0.00007 -0.00193 2.12404 A4 1.80305 -0.00080 0.00000 0.00259 0.00252 1.80557 A5 1.96379 0.00227 0.00000 0.02109 0.02018 1.98397 A6 1.63772 -0.00684 0.00000 -0.07284 -0.07320 1.56452 A7 2.06825 -0.00070 0.00000 0.00416 0.00375 2.07200 A8 1.69684 0.00466 0.00000 0.04614 0.04651 1.74334 A9 2.13820 0.00012 0.00000 -0.00185 -0.00095 2.13725 A10 1.84621 -0.00089 0.00000 -0.00865 -0.00932 1.83689 A11 1.98558 0.00219 0.00000 0.01224 0.01120 1.99678 A12 1.57275 -0.00769 0.00000 -0.07436 -0.07439 1.49836 A13 2.04851 0.00362 0.00000 0.01770 0.01679 2.06531 A14 2.15037 -0.00278 0.00000 -0.01432 -0.01439 2.13598 A15 2.08385 -0.00097 0.00000 -0.00519 -0.00606 2.07779 A16 2.16192 -0.00257 0.00000 -0.01375 -0.01332 2.14860 A17 2.04604 0.00339 0.00000 0.01646 0.01529 2.06133 A18 2.07516 -0.00087 0.00000 -0.00338 -0.00449 2.07068 A19 1.70146 -0.00649 0.00000 -0.06447 -0.06447 1.63699 A20 1.72708 -0.00594 0.00000 -0.06800 -0.06756 1.65952 A21 1.87109 0.00101 0.00000 0.02478 0.02470 1.89579 A22 2.00706 -0.00115 0.00000 0.00719 0.00234 2.00940 A23 2.05323 0.00458 0.00000 0.03045 0.02995 2.08318 A24 2.02754 0.00357 0.00000 0.02894 0.02823 2.05578 A25 1.93674 -0.00009 0.00000 -0.01968 -0.01984 1.91690 A26 1.72911 -0.00556 0.00000 -0.04212 -0.04105 1.68806 A27 1.70658 -0.00560 0.00000 -0.05409 -0.05338 1.65320 A28 2.03688 0.00471 0.00000 0.03215 0.03031 2.06719 A29 2.01154 0.00392 0.00000 0.03620 0.03436 2.04589 A30 1.98787 -0.00109 0.00000 0.01250 0.00905 1.99692 D1 0.08190 -0.00311 0.00000 -0.04348 -0.04348 0.03843 D2 -3.02739 0.00181 0.00000 0.02231 0.02246 -3.00493 D3 2.03626 -0.00194 0.00000 -0.03524 -0.03538 2.00088 D4 -1.07304 0.00297 0.00000 0.03055 0.03056 -1.04247 D5 -2.46237 -0.00789 0.00000 -0.12927 -0.12948 -2.59185 D6 0.71152 -0.00298 0.00000 -0.06349 -0.06354 0.64798 D7 0.93428 0.00041 0.00000 -0.00400 -0.00386 0.93042 D8 -1.21713 -0.00188 0.00000 -0.00883 -0.00833 -1.22546 D9 3.04429 0.00189 0.00000 0.00101 0.00108 3.04537 D10 3.06564 0.00123 0.00000 0.01801 0.01776 3.08340 D11 0.91423 -0.00106 0.00000 0.01318 0.01329 0.92752 D12 -1.10753 0.00271 0.00000 0.02303 0.02270 -1.08483 D13 -1.22401 0.00148 0.00000 0.01939 0.01895 -1.20506 D14 2.90776 -0.00081 0.00000 0.01455 0.01449 2.92225 D15 0.88600 0.00296 0.00000 0.02440 0.02390 0.90990 D16 2.95577 -0.00054 0.00000 0.02675 0.02689 2.98266 D17 -0.17402 0.00424 0.00000 0.09305 0.09337 -0.08065 D18 0.99438 -0.00220 0.00000 0.00606 0.00613 1.00051 D19 -2.13541 0.00258 0.00000 0.07237 0.07261 -2.06280 D20 -0.65961 0.00397 0.00000 0.06559 0.06554 -0.59407 D21 2.49379 0.00875 0.00000 0.13189 0.13202 2.62581 D22 1.33719 0.00213 0.00000 0.00799 0.00686 1.34405 D23 -2.90602 -0.00199 0.00000 -0.01568 -0.01429 -2.92031 D24 -0.79284 -0.00036 0.00000 -0.00540 -0.00530 -0.79814 D25 -0.79889 0.00125 0.00000 -0.01285 -0.01383 -0.81272 D26 1.24108 -0.00287 0.00000 -0.03652 -0.03498 1.20610 D27 -2.92892 -0.00124 0.00000 -0.02624 -0.02600 -2.95492 D28 -2.80240 0.00148 0.00000 -0.00131 -0.00319 -2.80558 D29 -0.76242 -0.00264 0.00000 -0.02498 -0.02434 -0.78676 D30 1.35076 -0.00102 0.00000 -0.01470 -0.01535 1.33541 D31 -0.04302 0.00040 0.00000 0.01831 0.01849 -0.02452 D32 3.08659 -0.00443 0.00000 -0.04891 -0.04820 3.03839 D33 3.13149 0.00533 0.00000 0.08497 0.08449 -3.06720 D34 -0.02209 0.00050 0.00000 0.01775 0.01780 -0.00429 D35 -0.07324 0.00010 0.00000 0.00441 0.00396 -0.06928 D36 1.88927 -0.00415 0.00000 -0.04335 -0.04427 1.84500 D37 -1.99205 0.00487 0.00000 0.06357 0.06412 -1.92794 D38 -1.96569 0.00516 0.00000 0.05254 0.05262 -1.91306 D39 -0.00318 0.00091 0.00000 0.00478 0.00440 0.00121 D40 2.39868 0.00993 0.00000 0.11170 0.11279 2.51147 D41 1.83781 -0.00473 0.00000 -0.04853 -0.04912 1.78869 D42 -2.48287 -0.00898 0.00000 -0.09629 -0.09735 -2.58022 D43 -0.08101 0.00004 0.00000 0.01064 0.01104 -0.06997 Item Value Threshold Converged? Maximum Force 0.021660 0.000450 NO RMS Force 0.004571 0.000300 NO Maximum Displacement 0.229126 0.001800 NO RMS Displacement 0.056503 0.001200 NO Predicted change in Energy=-1.243130D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535367 0.377741 1.410316 2 6 0 0.535607 0.444301 -1.458209 3 6 0 -0.163775 1.315903 0.692073 4 1 0 -0.795419 2.000622 1.226846 5 6 0 -0.171304 1.335562 -0.692729 6 1 0 -0.814175 2.035104 -1.194323 7 1 0 0.365727 0.426505 -2.519659 8 1 0 0.397137 0.340049 2.476309 9 6 0 -0.342320 -1.538546 -0.669899 10 1 0 -1.251973 -1.438635 -1.224492 11 1 0 0.403530 -2.160782 -1.126060 12 6 0 -0.381190 -1.485992 0.711199 13 1 0 -1.329135 -1.346710 1.189886 14 1 0 0.296927 -2.124209 1.246425 15 1 0 1.487039 0.053244 -1.155089 16 1 0 1.493387 0.019819 1.087408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.869297 0.000000 3 C 1.372888 2.423332 0.000000 4 H 2.106750 3.376875 1.074149 0.000000 5 C 2.416527 1.371141 1.384962 2.125228 0.000000 6 H 3.369312 2.102903 2.121028 2.421487 1.074355 7 H 3.933937 1.075106 3.374407 4.226394 2.110085 8 H 1.075578 3.938334 2.109600 2.396007 3.370011 9 C 2.961382 2.307351 3.167764 4.040872 2.879282 10 H 3.665518 2.606821 3.527730 4.248056 3.024365 11 H 3.590917 2.629491 3.964188 4.928582 3.569682 12 C 2.191425 3.045140 2.810383 3.548795 3.158518 13 H 2.549253 3.700999 2.948795 3.389816 3.475543 14 H 2.518624 3.737547 3.514815 4.267063 3.993692 15 H 2.755410 1.072394 2.780558 3.830863 2.146676 16 H 1.072465 2.752761 2.140633 3.030125 2.769704 6 7 8 9 10 6 H 0.000000 7 H 2.395053 0.000000 8 H 4.220666 4.996815 0.000000 9 C 3.642615 2.790048 3.738254 0.000000 10 H 3.501348 2.788038 4.424840 1.070059 0.000000 11 H 4.369545 2.938979 4.385346 1.073104 1.808833 12 C 4.026985 3.828051 2.656281 1.382644 2.123066 13 H 4.169689 4.447199 2.734969 2.114097 2.417359 14 H 4.948907 4.549095 2.755943 2.103315 2.995753 15 H 3.037251 1.805191 3.802262 2.473005 3.119728 16 H 3.820015 3.801045 1.798154 2.981015 3.874141 11 12 13 14 15 11 H 0.000000 12 C 2.108708 0.000000 13 H 3.004738 1.071046 0.000000 14 H 2.375161 1.074072 1.803268 0.000000 15 H 2.465105 3.056560 3.922960 3.453250 0.000000 16 H 3.292757 2.433729 3.137600 2.460419 2.242755 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 -0.276496 1.440937 -0.502122 2 6 0 -0.625892 -1.406820 -0.469447 3 6 0 -1.206622 0.818833 0.293285 4 1 0 -1.768720 1.418456 0.984873 5 6 0 -1.362183 -0.557187 0.315427 6 1 0 -2.040255 -0.987351 1.029162 7 1 0 -0.696225 -2.464920 -0.292447 8 1 0 -0.120049 2.497825 -0.378099 9 6 0 1.502769 -0.819831 0.199967 10 1 0 1.439757 -1.362438 1.120094 11 1 0 1.999384 -1.334945 -0.599772 12 6 0 1.591094 0.559636 0.231198 13 1 0 1.595031 1.049086 1.183859 14 1 0 2.208257 1.029378 -0.511824 15 1 0 -0.303635 -1.143308 -1.457749 16 1 0 -0.049567 1.084805 -1.487949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3964371 3.5268975 2.2932181 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 225.8059212199 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= 5.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Diels Alder\gauss files\transitionguess6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998618 -0.004230 0.006923 -0.051922 Ang= -6.02 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=4724037. 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) = -231.597841754 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0021 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 -0.002751145 -0.006697137 0.003463685 2 6 -0.005263952 -0.009911014 0.000541269 3 6 0.006885107 0.007618099 0.002567966 4 1 -0.006004762 -0.004077982 -0.001485392 5 6 0.008003705 0.008258731 -0.003651047 6 1 -0.005934956 -0.004169142 0.000949126 7 1 0.001487859 -0.000094190 0.000000986 8 1 0.000919826 0.000024526 0.000080091 9 6 0.001032479 -0.000154203 0.002274313 10 1 0.001089858 0.005463053 -0.002659216 11 1 0.002464821 0.003841614 -0.003707367 12 6 0.000062954 -0.004281991 -0.004195547 13 1 0.001155701 0.005594928 0.002689386 14 1 0.003161423 0.004824165 0.003621974 15 1 -0.003221774 -0.002517654 0.003613550 16 1 -0.003087144 -0.003721801 -0.004103778 ------------------------------------------------------------------- Cartesian Forces: Max 0.009911014 RMS 0.004160572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010585274 RMS 0.002383782 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07371 0.00017 0.00943 0.01088 0.01286 Eigenvalues --- 0.02345 0.02389 0.02793 0.03114 0.03932 Eigenvalues --- 0.04302 0.04358 0.04590 0.05119 0.05541 Eigenvalues --- 0.05562 0.05949 0.06262 0.06339 0.06561 Eigenvalues --- 0.07739 0.10322 0.10335 0.14114 0.14684 Eigenvalues --- 0.16800 0.17676 0.19856 0.30558 0.36075 Eigenvalues --- 0.36272 0.37696 0.37702 0.39162 0.39293 Eigenvalues --- 0.43729 0.43965 0.44226 0.44385 0.44798 Eigenvalues --- 0.45000 0.69029 Eigenvectors required to have negative eigenvalues: R7 R3 D21 D5 D20 1 0.61810 0.55276 0.20230 -0.18709 0.17631 D6 D42 D40 R14 R5 1 -0.15674 -0.14833 0.14634 -0.12679 -0.09897 RFO step: Lambda0=2.595658036D-04 Lambda=-8.96518075D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05278185 RMS(Int)= 0.00165427 Iteration 2 RMS(Cart)= 0.00149608 RMS(Int)= 0.00095050 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00095050 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59438 0.00276 0.00000 -0.00769 -0.00759 2.58680 R2 2.03255 -0.00004 0.00000 -0.00178 -0.00178 2.03077 R3 4.14119 -0.00773 0.00000 0.00946 0.00908 4.15028 R4 2.02666 -0.00028 0.00000 -0.00218 -0.00218 2.02448 R5 2.59108 0.00093 0.00000 -0.00549 -0.00507 2.58601 R6 2.03166 -0.00023 0.00000 -0.00068 -0.00068 2.03097 R7 4.36026 -0.01059 0.00000 -0.17780 -0.17775 4.18251 R8 2.02653 -0.00092 0.00000 -0.00311 -0.00311 2.02342 R9 2.02985 0.00019 0.00000 -0.00054 -0.00054 2.02931 R10 2.61720 0.00203 0.00000 0.01953 0.02002 2.63722 R11 2.03024 0.00039 0.00000 -0.00081 -0.00081 2.02943 R12 2.02212 0.00096 0.00000 0.00059 0.00059 2.02271 R13 2.02787 0.00106 0.00000 0.00160 0.00160 2.02948 R14 2.61282 0.00059 0.00000 -0.02255 -0.02305 2.58977 R15 2.02398 0.00091 0.00000 -0.00050 -0.00050 2.02348 R16 2.02970 0.00093 0.00000 -0.00055 -0.00055 2.02915 A1 2.06803 0.00020 0.00000 0.02048 0.02016 2.08819 A2 1.77345 0.00142 0.00000 -0.00019 -0.00002 1.77343 A3 2.12404 -0.00014 0.00000 -0.01168 -0.01265 2.11139 A4 1.80557 -0.00037 0.00000 0.00404 0.00383 1.80941 A5 1.98397 0.00105 0.00000 0.01870 0.01820 2.00216 A6 1.56452 -0.00351 0.00000 -0.06387 -0.06442 1.50010 A7 2.07200 -0.00003 0.00000 0.01065 0.01060 2.08260 A8 1.74334 0.00257 0.00000 0.03835 0.03890 1.78224 A9 2.13725 -0.00035 0.00000 -0.01160 -0.01104 2.12620 A10 1.83689 -0.00108 0.00000 -0.02251 -0.02321 1.81368 A11 1.99678 0.00091 0.00000 0.00623 0.00562 2.00240 A12 1.49836 -0.00302 0.00000 -0.03435 -0.03425 1.46412 A13 2.06531 0.00183 0.00000 0.01266 0.01099 2.07630 A14 2.13598 -0.00134 0.00000 -0.01485 -0.01494 2.12104 A15 2.07779 -0.00077 0.00000 -0.00522 -0.00683 2.07096 A16 2.14860 -0.00158 0.00000 -0.02070 -0.02080 2.12780 A17 2.06133 0.00161 0.00000 0.01287 0.01065 2.07198 A18 2.07068 -0.00026 0.00000 0.00114 -0.00092 2.06976 A19 1.63699 -0.00321 0.00000 -0.05454 -0.05420 1.58279 A20 1.65952 -0.00290 0.00000 -0.05491 -0.05434 1.60518 A21 1.89579 0.00040 0.00000 0.01233 0.01213 1.90792 A22 2.00940 -0.00080 0.00000 0.00556 0.00222 2.01163 A23 2.08318 0.00221 0.00000 0.02130 0.02056 2.10374 A24 2.05578 0.00148 0.00000 0.02359 0.02268 2.07846 A25 1.91690 0.00039 0.00000 -0.00698 -0.00711 1.90979 A26 1.68806 -0.00329 0.00000 -0.06120 -0.06013 1.62793 A27 1.65320 -0.00363 0.00000 -0.06456 -0.06358 1.58963 A28 2.06719 0.00229 0.00000 0.02952 0.02727 2.09447 A29 2.04589 0.00204 0.00000 0.03920 0.03702 2.08291 A30 1.99692 -0.00063 0.00000 0.00951 0.00449 2.00141 D1 0.03843 -0.00241 0.00000 -0.08518 -0.08526 -0.04684 D2 -3.00493 0.00102 0.00000 0.00349 0.00351 -3.00142 D3 2.00088 -0.00182 0.00000 -0.07123 -0.07134 1.92954 D4 -1.04247 0.00161 0.00000 0.01745 0.01744 -1.02504 D5 -2.59185 -0.00519 0.00000 -0.15182 -0.15177 -2.74362 D6 0.64798 -0.00176 0.00000 -0.06315 -0.06299 0.58499 D7 0.93042 0.00007 0.00000 -0.01316 -0.01294 0.91748 D8 -1.22546 -0.00098 0.00000 -0.01259 -0.01175 -1.23720 D9 3.04537 0.00075 0.00000 -0.00234 -0.00282 3.04255 D10 3.08340 0.00075 0.00000 0.01100 0.01096 3.09436 D11 0.92752 -0.00031 0.00000 0.01157 0.01215 0.93967 D12 -1.08483 0.00143 0.00000 0.02183 0.02108 -1.06376 D13 -1.20506 0.00088 0.00000 0.01415 0.01404 -1.19102 D14 2.92225 -0.00017 0.00000 0.01472 0.01523 2.93749 D15 0.90990 0.00156 0.00000 0.02498 0.02416 0.93406 D16 2.98266 -0.00073 0.00000 0.00392 0.00422 2.98688 D17 -0.08065 0.00284 0.00000 0.10495 0.10530 0.02465 D18 1.00051 -0.00113 0.00000 0.00094 0.00109 1.00160 D19 -2.06280 0.00244 0.00000 0.10197 0.10217 -1.96063 D20 -0.59407 0.00092 0.00000 0.01980 0.01983 -0.57423 D21 2.62581 0.00449 0.00000 0.12083 0.12091 2.74672 D22 1.34405 0.00065 0.00000 -0.02458 -0.02540 1.31865 D23 -2.92031 -0.00091 0.00000 -0.03247 -0.03183 -2.95214 D24 -0.79814 -0.00046 0.00000 -0.02739 -0.02755 -0.82569 D25 -0.81272 -0.00003 0.00000 -0.04457 -0.04500 -0.85772 D26 1.20610 -0.00159 0.00000 -0.05246 -0.05143 1.15467 D27 -2.95492 -0.00114 0.00000 -0.04738 -0.04715 -3.00207 D28 -2.80558 -0.00012 0.00000 -0.04093 -0.04201 -2.84759 D29 -0.78676 -0.00168 0.00000 -0.04882 -0.04844 -0.83520 D30 1.33541 -0.00124 0.00000 -0.04374 -0.04416 1.29125 D31 -0.02452 0.00025 0.00000 0.02422 0.02450 -0.00003 D32 3.03839 -0.00326 0.00000 -0.07683 -0.07596 2.96242 D33 -3.06720 0.00356 0.00000 0.11254 0.11204 -2.95516 D34 -0.00429 0.00005 0.00000 0.01149 0.01158 0.00729 D35 -0.06928 -0.00019 0.00000 0.02038 0.02010 -0.04918 D36 1.84500 -0.00278 0.00000 -0.04554 -0.04632 1.79867 D37 -1.92794 0.00299 0.00000 0.08437 0.08500 -1.84294 D38 -1.91306 0.00245 0.00000 0.06962 0.06973 -1.84334 D39 0.00121 -0.00014 0.00000 0.00370 0.00330 0.00452 D40 2.51147 0.00562 0.00000 0.13361 0.13462 2.64609 D41 1.78869 -0.00277 0.00000 -0.02768 -0.02815 1.76055 D42 -2.58022 -0.00537 0.00000 -0.09361 -0.09457 -2.67479 D43 -0.06997 0.00040 0.00000 0.03631 0.03675 -0.03321 Item Value Threshold Converged? Maximum Force 0.010585 0.000450 NO RMS Force 0.002384 0.000300 NO Maximum Displacement 0.201393 0.001800 NO RMS Displacement 0.052843 0.001200 NO Predicted change in Energy=-5.319447D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.539590 0.382307 1.411988 2 6 0 0.524005 0.396226 -1.422707 3 6 0 -0.155354 1.324366 0.702487 4 1 0 -0.842750 1.964707 1.222713 5 6 0 -0.161515 1.329142 -0.693049 6 1 0 -0.849246 1.978478 -1.201685 7 1 0 0.377746 0.348594 -2.486387 8 1 0 0.421128 0.325858 2.478582 9 6 0 -0.341219 -1.501090 -0.680934 10 1 0 -1.232180 -1.332062 -1.249537 11 1 0 0.414613 -2.082141 -1.175374 12 6 0 -0.374771 -1.479026 0.688924 13 1 0 -1.298213 -1.295701 1.199039 14 1 0 0.334048 -2.065989 1.242144 15 1 0 1.447079 -0.023056 -1.078272 16 1 0 1.462471 -0.016635 1.042068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.834772 0.000000 3 C 1.368873 2.416490 0.000000 4 H 2.109663 3.365472 1.073865 0.000000 5 C 2.412307 1.368456 1.395558 2.130298 0.000000 6 H 3.362724 2.106702 2.129606 2.424447 1.073928 7 H 3.901878 1.074744 3.377165 4.225974 2.113845 8 H 1.074637 3.903280 2.117513 2.420830 3.377173 9 C 2.950140 2.213289 3.151444 3.985869 2.835957 10 H 3.627939 2.470051 3.467934 4.139126 2.921987 11 H 3.575411 2.493078 3.931350 4.869165 3.493052 12 C 2.196232 2.963672 2.811999 3.516139 3.137058 13 H 2.497714 3.613398 2.901283 3.292152 3.429559 14 H 2.462773 3.633183 3.467745 4.199017 3.939222 15 H 2.681278 1.070746 2.748534 3.806449 2.136448 16 H 1.071310 2.669511 2.128604 3.045060 2.731131 6 7 8 9 10 6 H 0.000000 7 H 2.410910 0.000000 8 H 4.229583 4.965211 0.000000 9 C 3.554809 2.682890 3.728465 0.000000 10 H 3.332957 2.635576 4.402385 1.070370 0.000000 11 H 4.252841 2.761989 4.376060 1.073952 1.811090 12 C 3.969114 3.740198 2.663444 1.370447 2.124707 13 H 4.084764 4.369772 2.687529 2.119510 2.449736 14 H 4.871365 4.442304 2.693937 2.115023 3.033181 15 H 3.048684 1.806761 3.718270 2.353821 2.986847 16 H 3.789319 3.709449 1.807006 2.902695 3.773982 11 12 13 14 15 11 H 0.000000 12 C 2.112459 0.000000 13 H 3.031518 1.070780 0.000000 14 H 2.418914 1.073779 1.805402 0.000000 15 H 2.305482 2.926085 3.787136 3.285840 0.000000 16 H 3.206457 2.374606 3.046641 2.348026 2.120406 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 -0.403275 1.414660 -0.496900 2 6 0 -0.443949 -1.419744 -0.476228 3 6 0 -1.286042 0.714981 0.280907 4 1 0 -1.856766 1.241934 1.022378 5 6 0 -1.304134 -0.680434 0.289393 6 1 0 -1.894027 -1.182201 1.033421 7 1 0 -0.393948 -2.483779 -0.333381 8 1 0 -0.325789 2.480691 -0.385461 9 6 0 1.530771 -0.696640 0.213877 10 1 0 1.436894 -1.263095 1.117208 11 1 0 2.036552 -1.197246 -0.590457 12 6 0 1.525449 0.673386 0.247393 13 1 0 1.430991 1.185754 1.182875 14 1 0 2.051773 1.220350 -0.512091 15 1 0 -0.105964 -1.079974 -1.433735 16 1 0 -0.092639 1.040317 -1.451404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4520731 3.6284598 2.3470911 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 227.5999365647 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= 5.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Diels Alder\gauss files\transitionguess6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998992 -0.003660 0.006335 -0.044278 Ang= -5.14 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=4724183. 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) = -231.602704247 A.U. after 13 cycles NFock= 13 Conv=0.57D-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 -0.000176699 -0.002441145 0.000751036 2 6 -0.000350396 -0.003258312 -0.000793938 3 6 0.002163367 0.003282203 -0.003216119 4 1 -0.001942150 -0.001179661 -0.000479586 5 6 0.002551946 0.003682903 0.002838421 6 1 -0.002273728 -0.001406435 0.000547977 7 1 0.001196673 -0.000153486 -0.000007915 8 1 0.000611280 -0.000117663 -0.000052032 9 6 -0.000219673 -0.000424301 -0.006160232 10 1 -0.000499320 -0.000297159 0.000377247 11 1 -0.000293090 0.000563025 -0.001129165 12 6 -0.001198153 -0.002170875 0.006280626 13 1 -0.000004326 0.001498577 0.000190551 14 1 0.000605455 0.000525247 0.000383429 15 1 0.000208371 0.001813633 0.000678969 16 1 -0.000379556 0.000083451 -0.000209269 ------------------------------------------------------------------- Cartesian Forces: Max 0.006280626 RMS 0.001933963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006150620 RMS 0.000940009 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07339 0.00013 0.00858 0.01204 0.01299 Eigenvalues --- 0.02138 0.02346 0.02782 0.03030 0.03773 Eigenvalues --- 0.04290 0.04354 0.04600 0.05125 0.05471 Eigenvalues --- 0.05741 0.05942 0.06255 0.06284 0.06551 Eigenvalues --- 0.08037 0.10314 0.10319 0.13833 0.14099 Eigenvalues --- 0.16254 0.17466 0.19809 0.30741 0.36076 Eigenvalues --- 0.36272 0.37696 0.37702 0.39158 0.39288 Eigenvalues --- 0.43728 0.43932 0.44222 0.44386 0.44795 Eigenvalues --- 0.44944 0.68969 Eigenvectors required to have negative eigenvalues: R7 R3 D21 D5 D20 1 0.62491 0.55042 0.20101 -0.18731 0.17345 D6 D42 D40 R14 R5 1 -0.15514 -0.15090 0.14629 -0.12054 -0.09759 RFO step: Lambda0=1.491152056D-06 Lambda=-1.52555594D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05915555 RMS(Int)= 0.00209998 Iteration 2 RMS(Cart)= 0.00253080 RMS(Int)= 0.00052011 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00052010 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58680 0.00196 0.00000 0.00546 0.00565 2.59245 R2 2.03077 -0.00011 0.00000 -0.00039 -0.00039 2.03038 R3 4.15028 -0.00028 0.00000 -0.04375 -0.04365 4.10662 R4 2.02448 -0.00029 0.00000 -0.00053 -0.00053 2.02395 R5 2.58601 0.00187 0.00000 0.00734 0.00757 2.59358 R6 2.03097 -0.00015 0.00000 -0.00141 -0.00141 2.02956 R7 4.18251 0.00070 0.00000 0.01768 0.01731 4.19982 R8 2.02342 -0.00031 0.00000 -0.00112 -0.00112 2.02230 R9 2.02931 0.00031 0.00000 -0.00027 -0.00027 2.02904 R10 2.63722 -0.00251 0.00000 -0.00523 -0.00481 2.63241 R11 2.02943 0.00035 0.00000 -0.00006 -0.00006 2.02937 R12 2.02271 0.00017 0.00000 0.00016 0.00016 2.02286 R13 2.02948 0.00001 0.00000 0.00032 0.00032 2.02980 R14 2.58977 0.00615 0.00000 0.04799 0.04759 2.63735 R15 2.02348 0.00035 0.00000 0.00054 0.00054 2.02403 R16 2.02915 0.00031 0.00000 -0.00016 -0.00016 2.02899 A1 2.08819 0.00035 0.00000 0.00344 0.00369 2.09189 A2 1.77343 0.00021 0.00000 0.00968 0.00951 1.78294 A3 2.11139 -0.00028 0.00000 -0.00586 -0.00619 2.10519 A4 1.80941 -0.00064 0.00000 -0.00571 -0.00554 1.80387 A5 2.00216 -0.00011 0.00000 -0.00338 -0.00339 1.99877 A6 1.50010 0.00046 0.00000 0.00831 0.00827 1.50838 A7 2.08260 0.00045 0.00000 0.00705 0.00728 2.08988 A8 1.78224 0.00006 0.00000 -0.02722 -0.02874 1.75350 A9 2.12620 -0.00085 0.00000 -0.01871 -0.01852 2.10768 A10 1.81368 -0.00060 0.00000 0.00268 0.00347 1.81715 A11 2.00240 -0.00004 0.00000 0.00474 0.00435 2.00675 A12 1.46412 0.00154 0.00000 0.04303 0.04332 1.50744 A13 2.07630 0.00010 0.00000 0.00232 0.00213 2.07843 A14 2.12104 0.00038 0.00000 -0.01304 -0.01393 2.10711 A15 2.07096 -0.00064 0.00000 0.00211 0.00187 2.07283 A16 2.12780 0.00030 0.00000 -0.01529 -0.01638 2.11142 A17 2.07198 0.00028 0.00000 0.00455 0.00409 2.07607 A18 2.06976 -0.00074 0.00000 0.00060 0.00012 2.06988 A19 1.58279 0.00063 0.00000 0.02348 0.02402 1.60681 A20 1.60518 -0.00009 0.00000 0.02515 0.02624 1.63141 A21 1.90792 -0.00084 0.00000 -0.02597 -0.02855 1.87937 A22 2.01163 -0.00029 0.00000 0.02173 0.02106 2.03269 A23 2.10374 -0.00016 0.00000 -0.01730 -0.01704 2.08670 A24 2.07846 0.00058 0.00000 -0.01161 -0.01119 2.06727 A25 1.90979 -0.00050 0.00000 0.00411 0.00206 1.91185 A26 1.62793 -0.00027 0.00000 -0.01209 -0.01110 1.61683 A27 1.58963 -0.00030 0.00000 0.00658 0.00714 1.59677 A28 2.09447 0.00017 0.00000 -0.01607 -0.01614 2.07833 A29 2.08291 0.00031 0.00000 -0.00174 -0.00135 2.08156 A30 2.00141 0.00004 0.00000 0.02018 0.02009 2.02150 D1 -0.04684 -0.00106 0.00000 -0.07995 -0.07996 -0.12679 D2 -3.00142 0.00002 0.00000 -0.02666 -0.02659 -3.02801 D3 1.92954 -0.00154 0.00000 -0.07858 -0.07832 1.85122 D4 -1.02504 -0.00046 0.00000 -0.02530 -0.02496 -1.05000 D5 -2.74362 -0.00093 0.00000 -0.06415 -0.06420 -2.80782 D6 0.58499 0.00015 0.00000 -0.01086 -0.01084 0.57415 D7 0.91748 -0.00017 0.00000 -0.05810 -0.05856 0.85892 D8 -1.23720 -0.00008 0.00000 -0.03606 -0.03637 -1.27357 D9 3.04255 -0.00009 0.00000 -0.05620 -0.05645 2.98610 D10 3.09436 0.00004 0.00000 -0.05243 -0.05261 3.04174 D11 0.93967 0.00013 0.00000 -0.03038 -0.03042 0.90925 D12 -1.06376 0.00013 0.00000 -0.05052 -0.05051 -1.11426 D13 -1.19102 0.00002 0.00000 -0.05414 -0.05437 -1.24538 D14 2.93749 0.00011 0.00000 -0.03210 -0.03218 2.90531 D15 0.93406 0.00010 0.00000 -0.05224 -0.05226 0.88180 D16 2.98688 0.00019 0.00000 0.03201 0.03153 3.01841 D17 0.02465 0.00128 0.00000 0.09791 0.09771 0.12235 D18 1.00160 0.00067 0.00000 0.04456 0.04409 1.04569 D19 -1.96063 0.00177 0.00000 0.11046 0.11026 -1.85037 D20 -0.57423 -0.00102 0.00000 0.01406 0.01408 -0.56016 D21 2.74672 0.00007 0.00000 0.07996 0.08025 2.82697 D22 1.31865 -0.00006 0.00000 -0.13506 -0.13516 1.18350 D23 -2.95214 -0.00033 0.00000 -0.11154 -0.11118 -3.06332 D24 -0.82569 0.00004 0.00000 -0.11999 -0.11973 -0.94542 D25 -0.85772 -0.00033 0.00000 -0.13184 -0.13201 -0.98973 D26 1.15467 -0.00060 0.00000 -0.10832 -0.10803 1.04664 D27 -3.00207 -0.00023 0.00000 -0.11677 -0.11658 -3.11865 D28 -2.84759 -0.00064 0.00000 -0.14632 -0.14676 -2.99435 D29 -0.83520 -0.00091 0.00000 -0.12280 -0.12278 -0.95798 D30 1.29125 -0.00054 0.00000 -0.13126 -0.13134 1.15991 D31 -0.00003 -0.00030 0.00000 0.00428 0.00436 0.00433 D32 2.96242 -0.00129 0.00000 -0.06115 -0.06118 2.90124 D33 -2.95516 0.00071 0.00000 0.05738 0.05752 -2.89764 D34 0.00729 -0.00028 0.00000 -0.00805 -0.00802 -0.00074 D35 -0.04918 0.00002 0.00000 0.10136 0.10085 0.05167 D36 1.79867 -0.00059 0.00000 0.08035 0.07983 1.87851 D37 -1.84294 0.00057 0.00000 0.09131 0.09125 -1.75170 D38 -1.84334 -0.00013 0.00000 0.09806 0.09807 -1.74527 D39 0.00452 -0.00073 0.00000 0.07705 0.07705 0.08157 D40 2.64609 0.00043 0.00000 0.08800 0.08846 2.73455 D41 1.76055 -0.00036 0.00000 0.10989 0.10943 1.86998 D42 -2.67479 -0.00097 0.00000 0.08888 0.08842 -2.58637 D43 -0.03321 0.00019 0.00000 0.09983 0.09983 0.06661 Item Value Threshold Converged? Maximum Force 0.006151 0.000450 NO RMS Force 0.000940 0.000300 NO Maximum Displacement 0.226188 0.001800 NO RMS Displacement 0.059800 0.001200 NO Predicted change in Energy=-9.966967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.534737 0.383292 1.397635 2 6 0 0.575168 0.393873 -1.402429 3 6 0 -0.171580 1.321779 0.688852 4 1 0 -0.913837 1.909037 1.195860 5 6 0 -0.148690 1.327588 -0.703959 6 1 0 -0.875750 1.919651 -1.227498 7 1 0 0.489720 0.344493 -2.471882 8 1 0 0.425305 0.325091 2.464893 9 6 0 -0.390948 -1.478220 -0.694499 10 1 0 -1.306956 -1.240424 -1.194750 11 1 0 0.294920 -2.110693 -1.226760 12 6 0 -0.347665 -1.476226 0.700456 13 1 0 -1.252431 -1.310190 1.249106 14 1 0 0.404709 -2.054278 1.203063 15 1 0 1.484408 -0.004690 -1.002851 16 1 0 1.464321 0.003896 1.024762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.800376 0.000000 3 C 1.371865 2.406678 0.000000 4 H 2.113522 3.356183 1.073720 0.000000 5 C 2.403219 1.372462 1.393011 2.129048 0.000000 6 H 3.352789 2.112761 2.127371 2.423681 1.073894 7 H 3.869974 1.073997 3.373818 4.227305 2.121225 8 H 1.074431 3.870836 2.122258 2.431590 3.372846 9 C 2.949432 2.222449 3.130779 3.914126 2.816263 10 H 3.570539 2.501290 3.376673 3.973495 2.859570 11 H 3.628350 2.526312 3.958416 4.846484 3.505978 12 C 2.173132 2.961591 2.803565 3.467850 3.142188 13 H 2.466559 3.643431 2.899895 3.237422 3.462742 14 H 2.448779 3.579258 3.463277 4.176899 3.921734 15 H 2.610506 1.070156 2.713610 3.774687 2.128687 16 H 1.071029 2.614179 2.127398 3.051962 2.709693 6 7 8 9 10 6 H 0.000000 7 H 2.427782 0.000000 8 H 4.227188 4.937234 0.000000 9 C 3.473420 2.693873 3.728265 0.000000 10 H 3.189527 2.714972 4.341031 1.070453 0.000000 11 H 4.196920 2.759749 4.424742 1.074122 1.823294 12 C 3.940541 3.752328 2.637321 1.395628 2.137206 13 H 4.087460 4.429314 2.639523 2.132602 2.445460 14 H 4.831078 4.389368 2.693332 2.136739 3.056413 15 H 3.053506 1.808144 3.640838 2.404856 3.058689 16 H 3.770772 3.645871 1.804633 2.931647 3.762253 11 12 13 14 15 11 H 0.000000 12 C 2.128291 0.000000 13 H 3.027377 1.071068 0.000000 14 H 2.432955 1.073697 1.817113 0.000000 15 H 2.429046 2.902269 3.777027 3.198846 0.000000 16 H 3.302777 2.362040 3.026202 2.321778 2.027731 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 -0.358430 1.413005 -0.493346 2 6 0 -0.494508 -1.383979 -0.515117 3 6 0 -1.252927 0.747398 0.305939 4 1 0 -1.741902 1.281088 1.099004 5 6 0 -1.321430 -0.643862 0.292398 6 1 0 -1.861424 -1.139545 1.077224 7 1 0 -0.483462 -2.454402 -0.428265 8 1 0 -0.243478 2.476896 -0.396789 9 6 0 1.492359 -0.756907 0.258461 10 1 0 1.324145 -1.244484 1.196459 11 1 0 2.030728 -1.317698 -0.482762 12 6 0 1.546701 0.636709 0.206900 13 1 0 1.494276 1.193857 1.120150 14 1 0 2.069371 1.112045 -0.601614 15 1 0 -0.170163 -1.004009 -1.461509 16 1 0 -0.088682 1.022067 -1.453298 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4536764 3.6384877 2.3760502 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 227.7474303878 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= 5.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Diels Alder\gauss files\transitionguess6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 0.000453 -0.002385 0.016524 Ang= 1.91 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=4724195. 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) = -231.602463675 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0020 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 -0.000800161 -0.005253801 0.001552644 2 6 -0.003343730 -0.005635109 -0.000340295 3 6 -0.000584391 0.001280054 -0.004953118 4 1 0.000403902 0.001052180 0.000075123 5 6 -0.001287371 -0.000154949 0.004038829 6 1 0.000639156 0.001177872 -0.000220796 7 1 0.000117442 -0.000777037 -0.000096221 8 1 -0.000245548 -0.000414779 -0.000060813 9 6 0.005056948 0.004347633 0.013430751 10 1 -0.000038817 -0.002459386 -0.000490204 11 1 0.000070389 0.002715024 -0.002518487 12 6 -0.000894631 0.003932430 -0.011530756 13 1 0.001041857 0.000339368 0.001323618 14 1 -0.001796074 -0.002269096 -0.000068502 15 1 0.000920248 0.000502962 -0.001133000 16 1 0.000740781 0.001616633 0.000991224 ------------------------------------------------------------------- Cartesian Forces: Max 0.013430751 RMS 0.003335874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010191810 RMS 0.001542327 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07339 0.00038 0.00915 0.01279 0.01330 Eigenvalues --- 0.02254 0.02404 0.02823 0.03035 0.03876 Eigenvalues --- 0.04287 0.04361 0.04610 0.05249 0.05510 Eigenvalues --- 0.05767 0.06008 0.06260 0.06330 0.06567 Eigenvalues --- 0.08065 0.10312 0.10359 0.13632 0.13709 Eigenvalues --- 0.16337 0.17480 0.19819 0.31324 0.36077 Eigenvalues --- 0.36272 0.37696 0.37702 0.39160 0.39288 Eigenvalues --- 0.43728 0.43960 0.44222 0.44385 0.44793 Eigenvalues --- 0.44935 0.69017 Eigenvectors required to have negative eigenvalues: R7 R3 D21 D5 D42 1 -0.61864 -0.55668 -0.18442 0.17704 0.16805 D20 D6 D40 R14 D41 1 -0.16663 0.15223 -0.12792 0.12457 0.11352 RFO step: Lambda0=2.615169084D-04 Lambda=-1.84372804D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02722336 RMS(Int)= 0.00058538 Iteration 2 RMS(Cart)= 0.00057670 RMS(Int)= 0.00020733 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00020733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59245 0.00283 0.00000 0.00018 0.00017 2.59262 R2 2.03038 -0.00001 0.00000 -0.00030 -0.00030 2.03008 R3 4.10662 -0.00177 0.00000 0.11375 0.11374 4.22036 R4 2.02395 -0.00027 0.00000 -0.00164 -0.00164 2.02231 R5 2.59358 0.00175 0.00000 0.00132 0.00136 2.59494 R6 2.02956 0.00012 0.00000 0.00047 0.00047 2.03003 R7 4.19982 -0.00516 0.00000 -0.03862 -0.03863 4.16119 R8 2.02230 0.00017 0.00000 0.00045 0.00045 2.02275 R9 2.02904 0.00033 0.00000 0.00179 0.00179 2.03083 R10 2.63241 -0.00254 0.00000 0.00211 0.00214 2.63455 R11 2.02937 0.00032 0.00000 0.00112 0.00112 2.03049 R12 2.02286 -0.00028 0.00000 0.00049 0.00049 2.02335 R13 2.02980 -0.00031 0.00000 -0.00056 -0.00056 2.02923 R14 2.63735 -0.01019 0.00000 -0.05803 -0.05805 2.57930 R15 2.02403 -0.00015 0.00000 -0.00027 -0.00027 2.02375 R16 2.02899 -0.00007 0.00000 0.00040 0.00040 2.02939 A1 2.09189 0.00056 0.00000 -0.00001 -0.00003 2.09186 A2 1.78294 -0.00092 0.00000 -0.01317 -0.01341 1.76953 A3 2.10519 -0.00057 0.00000 0.00453 0.00453 2.10972 A4 1.80387 0.00067 0.00000 -0.00328 -0.00329 1.80058 A5 1.99877 -0.00024 0.00000 0.00055 0.00053 1.99930 A6 1.50838 0.00078 0.00000 0.00645 0.00663 1.51500 A7 2.08988 0.00033 0.00000 0.00654 0.00656 2.09644 A8 1.75350 -0.00084 0.00000 0.01060 0.01079 1.76429 A9 2.10768 0.00023 0.00000 -0.00202 -0.00206 2.10563 A10 1.81715 0.00077 0.00000 -0.00872 -0.00880 1.80835 A11 2.00675 -0.00056 0.00000 -0.00534 -0.00535 2.00140 A12 1.50744 0.00004 0.00000 -0.00176 -0.00186 1.50558 A13 2.07843 0.00036 0.00000 -0.00625 -0.00627 2.07216 A14 2.10711 0.00004 0.00000 0.01578 0.01567 2.12278 A15 2.07283 -0.00049 0.00000 -0.01292 -0.01288 2.05994 A16 2.11142 0.00028 0.00000 0.00914 0.00911 2.12053 A17 2.07607 0.00010 0.00000 -0.00071 -0.00071 2.07536 A18 2.06988 -0.00045 0.00000 -0.01128 -0.01131 2.05857 A19 1.60681 -0.00066 0.00000 -0.01703 -0.01730 1.58950 A20 1.63141 -0.00268 0.00000 -0.05714 -0.05734 1.57407 A21 1.87937 0.00309 0.00000 0.03370 0.03337 1.91273 A22 2.03269 -0.00102 0.00000 -0.03855 -0.03974 1.99295 A23 2.08670 -0.00066 0.00000 0.01581 0.01573 2.10243 A24 2.06727 0.00165 0.00000 0.03728 0.03767 2.10494 A25 1.91185 0.00019 0.00000 -0.01033 -0.01029 1.90156 A26 1.61683 -0.00028 0.00000 -0.02537 -0.02520 1.59163 A27 1.59677 0.00066 0.00000 0.00589 0.00602 1.60279 A28 2.07833 0.00069 0.00000 0.01943 0.01912 2.09745 A29 2.08156 -0.00036 0.00000 0.01300 0.01295 2.09451 A30 2.02150 -0.00066 0.00000 -0.02023 -0.02036 2.00115 D1 -0.12679 0.00040 0.00000 0.02700 0.02698 -0.09981 D2 -3.02801 0.00096 0.00000 0.04497 0.04499 -2.98302 D3 1.85122 0.00084 0.00000 0.01343 0.01334 1.86456 D4 -1.05000 0.00140 0.00000 0.03141 0.03135 -1.01865 D5 -2.80782 0.00107 0.00000 0.01426 0.01416 -2.79366 D6 0.57415 0.00163 0.00000 0.03223 0.03217 0.60632 D7 0.85892 -0.00034 0.00000 -0.02409 -0.02405 0.83487 D8 -1.27357 -0.00103 0.00000 -0.03116 -0.03127 -1.30484 D9 2.98610 -0.00039 0.00000 -0.00995 -0.00997 2.97613 D10 3.04174 0.00017 0.00000 -0.03133 -0.03126 3.01048 D11 0.90925 -0.00052 0.00000 -0.03839 -0.03848 0.87077 D12 -1.11426 0.00012 0.00000 -0.01719 -0.01718 -1.13144 D13 -1.24538 0.00013 0.00000 -0.02939 -0.02932 -1.27470 D14 2.90531 -0.00056 0.00000 -0.03645 -0.03654 2.86877 D15 0.88180 0.00008 0.00000 -0.01525 -0.01524 0.86656 D16 3.01841 -0.00109 0.00000 -0.01186 -0.01180 3.00661 D17 0.12235 -0.00071 0.00000 0.00310 0.00313 0.12548 D18 1.04569 -0.00160 0.00000 -0.01141 -0.01148 1.03421 D19 -1.85037 -0.00121 0.00000 0.00354 0.00345 -1.84691 D20 -0.56016 -0.00119 0.00000 -0.01530 -0.01532 -0.57548 D21 2.82697 -0.00080 0.00000 -0.00034 -0.00039 2.82658 D22 1.18350 0.00038 0.00000 0.03316 0.03278 1.21628 D23 -3.06332 -0.00089 0.00000 -0.01107 -0.01049 -3.07381 D24 -0.94542 0.00062 0.00000 0.01478 0.01470 -0.93072 D25 -0.98973 0.00007 0.00000 0.02481 0.02441 -0.96532 D26 1.04664 -0.00120 0.00000 -0.01942 -0.01886 1.02778 D27 -3.11865 0.00031 0.00000 0.00643 0.00633 -3.11232 D28 -2.99435 0.00060 0.00000 0.03117 0.03075 -2.96360 D29 -0.95798 -0.00067 0.00000 -0.01306 -0.01252 -0.97050 D30 1.15991 0.00083 0.00000 0.01279 0.01267 1.17258 D31 0.00433 -0.00007 0.00000 0.00561 0.00546 0.00979 D32 2.90124 -0.00039 0.00000 -0.00786 -0.00791 2.89333 D33 -2.89764 0.00037 0.00000 0.02264 0.02249 -2.87515 D34 -0.00074 0.00006 0.00000 0.00918 0.00912 0.00838 D35 0.05167 -0.00021 0.00000 0.00163 0.00177 0.05344 D36 1.87851 -0.00008 0.00000 -0.02712 -0.02720 1.85131 D37 -1.75170 -0.00098 0.00000 -0.00538 -0.00531 -1.75700 D38 -1.74527 -0.00112 0.00000 -0.00661 -0.00659 -1.75186 D39 0.08157 -0.00098 0.00000 -0.03537 -0.03555 0.04602 D40 2.73455 -0.00189 0.00000 -0.01362 -0.01367 2.72089 D41 1.86998 -0.00076 0.00000 -0.02969 -0.02950 1.84048 D42 -2.58637 -0.00063 0.00000 -0.05845 -0.05846 -2.64483 D43 0.06661 -0.00153 0.00000 -0.03670 -0.03658 0.03004 Item Value Threshold Converged? Maximum Force 0.010192 0.000450 NO RMS Force 0.001542 0.000300 NO Maximum Displacement 0.099622 0.001800 NO RMS Displacement 0.027251 0.001200 NO Predicted change in Energy=-8.376765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543375 0.405465 1.421655 2 6 0 0.559245 0.376139 -1.409177 3 6 0 -0.152615 1.333992 0.689741 4 1 0 -0.900629 1.926298 1.184270 5 6 0 -0.141059 1.323969 -0.704319 6 1 0 -0.876168 1.915576 -1.218262 7 1 0 0.454674 0.311587 -2.476368 8 1 0 0.400683 0.346349 2.484765 9 6 0 -0.385678 -1.475501 -0.682970 10 1 0 -1.293107 -1.238910 -1.199715 11 1 0 0.308522 -2.059351 -1.257690 12 6 0 -0.352904 -1.501436 0.681297 13 1 0 -1.246666 -1.326201 1.244643 14 1 0 0.389343 -2.087902 1.189627 15 1 0 1.474931 -0.023429 -1.024976 16 1 0 1.483482 0.027331 1.077480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831028 0.000000 3 C 1.371956 2.414473 0.000000 4 H 2.110552 3.355621 1.074668 0.000000 5 C 2.414925 1.373183 1.394143 2.122855 0.000000 6 H 3.356292 2.113463 2.121849 2.402681 1.074487 7 H 3.900162 1.074244 3.382064 4.224265 2.126023 8 H 1.074272 3.897283 2.122190 2.425064 3.379272 9 C 2.971636 2.202005 3.135587 3.914587 2.810218 10 H 3.598362 2.466469 3.389777 3.981954 2.853240 11 H 3.648200 2.453043 3.939532 4.828106 3.457629 12 C 2.233319 2.954215 2.842505 3.507469 3.154001 13 H 2.496847 3.633461 2.929418 3.271412 3.470478 14 H 2.508873 3.585268 3.500424 4.216380 3.938175 15 H 2.652876 1.070395 2.726124 3.784903 2.128316 16 H 1.070160 2.675695 2.129441 3.049830 2.737738 6 7 8 9 10 6 H 0.000000 7 H 2.434492 0.000000 8 H 4.219625 4.961549 0.000000 9 C 3.467927 2.667611 3.737920 0.000000 10 H 3.181975 2.662447 4.354005 1.070713 0.000000 11 H 4.147901 2.669809 4.449928 1.073824 1.800472 12 C 3.944376 3.729622 2.689739 1.364907 2.119223 13 H 4.088067 4.407134 2.655011 2.116431 2.446356 14 H 4.840174 4.381933 2.757370 2.117148 3.043087 15 H 3.053648 1.805463 3.689042 2.384816 3.028194 16 H 3.795240 3.710671 1.804073 2.975138 3.807680 11 12 13 14 15 11 H 0.000000 12 C 2.123305 0.000000 13 H 3.036081 1.070923 0.000000 14 H 2.448818 1.073906 1.805475 0.000000 15 H 2.357889 2.904626 3.775642 3.216367 0.000000 16 H 3.344816 2.422066 3.051836 2.384099 2.103086 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 -0.464048 1.416126 -0.486751 2 6 0 -0.397661 -1.414050 -0.507185 3 6 0 -1.307513 0.672108 0.298913 4 1 0 -1.828072 1.159067 1.103153 5 6 0 -1.279593 -0.721691 0.285575 6 1 0 -1.786931 -1.243112 1.076303 7 1 0 -0.308263 -2.480174 -0.410295 8 1 0 -0.405423 2.480059 -0.350115 9 6 0 1.529716 -0.661795 0.246578 10 1 0 1.392970 -1.181015 1.172935 11 1 0 2.048390 -1.229010 -0.503317 12 6 0 1.533504 0.702673 0.212167 13 1 0 1.441608 1.264271 1.119382 14 1 0 2.035085 1.218404 -0.585148 15 1 0 -0.097800 -1.025135 -1.458276 16 1 0 -0.177987 1.076421 -1.460410 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4365887 3.6175469 2.3532862 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 227.4812534226 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= 5.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Diels Alder\gauss files\transitionguess6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999570 -0.002708 -0.000689 -0.029177 Ang= -3.36 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=4724168. 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) = -231.602852528 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001395381 0.004378661 -0.000397013 2 6 -0.000475054 0.005726191 0.002298578 3 6 0.000316353 -0.004047144 0.003531358 4 1 0.000519377 0.000493815 0.000131747 5 6 0.001281691 -0.003588499 -0.003659242 6 1 0.000865723 0.000641476 -0.000609595 7 1 -0.000613920 -0.000169469 0.000080914 8 1 -0.000054047 0.000052470 0.000018285 9 6 -0.001073974 -0.001263439 -0.010662957 10 1 -0.001158824 -0.000739387 0.001198462 11 1 0.001305278 0.000078430 0.001239202 12 6 -0.000333344 -0.001604416 0.008413705 13 1 0.000191240 0.001646932 -0.000066526 14 1 0.000755784 0.000397459 -0.000305138 15 1 0.000261197 -0.000132986 -0.000077608 16 1 -0.000392098 -0.001870094 -0.001134172 ------------------------------------------------------------------- Cartesian Forces: Max 0.010662957 RMS 0.002598148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007794666 RMS 0.001193742 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07699 0.00033 0.00919 0.00982 0.01335 Eigenvalues --- 0.02266 0.02335 0.02718 0.03190 0.03952 Eigenvalues --- 0.04248 0.04346 0.04610 0.05287 0.05673 Eigenvalues --- 0.05802 0.06153 0.06245 0.06463 0.07322 Eigenvalues --- 0.08107 0.10318 0.10325 0.13579 0.13605 Eigenvalues --- 0.16172 0.17481 0.19805 0.32849 0.36134 Eigenvalues --- 0.36276 0.37696 0.37726 0.39187 0.39289 Eigenvalues --- 0.43728 0.44222 0.44380 0.44714 0.44904 Eigenvalues --- 0.44951 0.69149 Eigenvectors required to have negative eigenvalues: R7 R3 D42 D21 D5 1 -0.59612 -0.58062 0.18823 -0.18297 0.17629 D20 D6 D40 D41 R14 1 -0.16023 0.14660 -0.12457 0.11630 0.11246 RFO step: Lambda0=2.171806900D-05 Lambda=-7.43544431D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02635259 RMS(Int)= 0.00045294 Iteration 2 RMS(Cart)= 0.00049788 RMS(Int)= 0.00011251 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59262 -0.00340 0.00000 -0.00299 -0.00301 2.58961 R2 2.03008 0.00002 0.00000 -0.00004 -0.00004 2.03004 R3 4.22036 -0.00074 0.00000 -0.04090 -0.04091 4.17945 R4 2.02231 0.00068 0.00000 0.00115 0.00115 2.02346 R5 2.59494 -0.00420 0.00000 -0.00483 -0.00478 2.59016 R6 2.03003 -0.00001 0.00000 0.00026 0.00026 2.03029 R7 4.16119 0.00191 0.00000 -0.00255 -0.00256 4.15863 R8 2.02275 0.00025 0.00000 0.00073 0.00073 2.02349 R9 2.03083 -0.00003 0.00000 -0.00044 -0.00044 2.03039 R10 2.63455 0.00240 0.00000 0.00000 0.00003 2.63457 R11 2.03049 0.00005 0.00000 -0.00032 -0.00032 2.03017 R12 2.02335 0.00024 0.00000 0.00011 0.00011 2.02346 R13 2.02923 0.00014 0.00000 0.00002 0.00002 2.02926 R14 2.57930 0.00779 0.00000 0.03125 0.03122 2.61052 R15 2.02375 0.00007 0.00000 -0.00051 -0.00051 2.02324 R16 2.02939 0.00016 0.00000 -0.00020 -0.00020 2.02918 A1 2.09186 0.00006 0.00000 -0.00058 -0.00058 2.09128 A2 1.76953 0.00085 0.00000 0.00197 0.00167 1.77120 A3 2.10972 0.00001 0.00000 0.00049 0.00053 2.11025 A4 1.80058 -0.00032 0.00000 0.00250 0.00268 1.80326 A5 1.99930 0.00029 0.00000 0.00233 0.00232 2.00162 A6 1.51500 -0.00146 0.00000 -0.01000 -0.00995 1.50505 A7 2.09644 -0.00010 0.00000 -0.00249 -0.00256 2.09387 A8 1.76429 0.00089 0.00000 0.01219 0.01213 1.77642 A9 2.10563 -0.00004 0.00000 0.00232 0.00241 2.10803 A10 1.80835 -0.00068 0.00000 -0.00061 -0.00046 1.80789 A11 2.00140 0.00012 0.00000 -0.00130 -0.00131 2.00009 A12 1.50558 -0.00021 0.00000 -0.00884 -0.00896 1.49662 A13 2.07216 -0.00018 0.00000 0.00168 0.00162 2.07378 A14 2.12278 0.00027 0.00000 -0.00239 -0.00238 2.12040 A15 2.05994 0.00013 0.00000 0.00403 0.00396 2.06391 A16 2.12053 0.00029 0.00000 -0.00157 -0.00151 2.11903 A17 2.07536 -0.00051 0.00000 0.00042 0.00031 2.07568 A18 2.05857 0.00042 0.00000 0.00566 0.00551 2.06408 A19 1.58950 0.00159 0.00000 0.01638 0.01654 1.60604 A20 1.57407 0.00092 0.00000 0.01465 0.01478 1.58885 A21 1.91273 -0.00201 0.00000 -0.00902 -0.00947 1.90326 A22 1.99295 0.00091 0.00000 0.02136 0.02110 2.01405 A23 2.10243 -0.00070 0.00000 -0.01080 -0.01070 2.09173 A24 2.10494 -0.00026 0.00000 -0.01757 -0.01761 2.08733 A25 1.90156 -0.00015 0.00000 0.00347 0.00305 1.90460 A26 1.59163 -0.00031 0.00000 0.00550 0.00569 1.59732 A27 1.60279 -0.00038 0.00000 -0.00365 -0.00348 1.59931 A28 2.09745 -0.00003 0.00000 -0.00420 -0.00414 2.09331 A29 2.09451 0.00007 0.00000 -0.00890 -0.00891 2.08560 A30 2.00115 0.00035 0.00000 0.01163 0.01161 2.01275 D1 -0.09981 0.00029 0.00000 0.00421 0.00423 -0.09558 D2 -2.98302 -0.00067 0.00000 -0.01127 -0.01112 -2.99414 D3 1.86456 0.00052 0.00000 0.00842 0.00847 1.87303 D4 -1.01865 -0.00044 0.00000 -0.00705 -0.00688 -1.02553 D5 -2.79366 -0.00071 0.00000 -0.00214 -0.00222 -2.79588 D6 0.60632 -0.00166 0.00000 -0.01762 -0.01757 0.58875 D7 0.83487 -0.00034 0.00000 0.04403 0.04412 0.87899 D8 -1.30484 -0.00015 0.00000 0.04542 0.04545 -1.25940 D9 2.97613 -0.00046 0.00000 0.03367 0.03371 3.00984 D10 3.01048 -0.00005 0.00000 0.04523 0.04529 3.05577 D11 0.87077 0.00015 0.00000 0.04663 0.04662 0.91739 D12 -1.13144 -0.00017 0.00000 0.03488 0.03488 -1.09656 D13 -1.27470 -0.00010 0.00000 0.04543 0.04548 -1.22922 D14 2.86877 0.00009 0.00000 0.04682 0.04681 2.91558 D15 0.86656 -0.00022 0.00000 0.03507 0.03507 0.90163 D16 3.00661 0.00036 0.00000 0.00160 0.00146 3.00807 D17 0.12548 -0.00059 0.00000 -0.01929 -0.01932 0.10616 D18 1.03421 0.00062 0.00000 -0.00520 -0.00545 1.02876 D19 -1.84691 -0.00033 0.00000 -0.02608 -0.02624 -1.87315 D20 -0.57548 0.00034 0.00000 -0.00257 -0.00268 -0.57816 D21 2.82658 -0.00061 0.00000 -0.02346 -0.02346 2.80311 D22 1.21628 -0.00032 0.00000 0.03711 0.03701 1.25328 D23 -3.07381 0.00063 0.00000 0.05899 0.05904 -3.01477 D24 -0.93072 0.00027 0.00000 0.04403 0.04394 -0.88679 D25 -0.96532 -0.00031 0.00000 0.03483 0.03474 -0.93059 D26 1.02778 0.00064 0.00000 0.05671 0.05677 1.08454 D27 -3.11232 0.00027 0.00000 0.04176 0.04167 -3.07066 D28 -2.96360 -0.00036 0.00000 0.03829 0.03819 -2.92541 D29 -0.97050 0.00059 0.00000 0.06017 0.06022 -0.91028 D30 1.17258 0.00022 0.00000 0.04521 0.04512 1.21771 D31 0.00979 -0.00011 0.00000 -0.00627 -0.00637 0.00342 D32 2.89333 0.00070 0.00000 0.01368 0.01354 2.90687 D33 -2.87515 -0.00101 0.00000 -0.02132 -0.02132 -2.89647 D34 0.00838 -0.00021 0.00000 -0.00137 -0.00141 0.00698 D35 0.05344 -0.00012 0.00000 -0.04960 -0.04960 0.00384 D36 1.85131 -0.00062 0.00000 -0.04239 -0.04244 1.80887 D37 -1.75700 0.00042 0.00000 -0.04296 -0.04290 -1.79990 D38 -1.75186 -0.00039 0.00000 -0.05864 -0.05860 -1.81046 D39 0.04602 -0.00089 0.00000 -0.05143 -0.05144 -0.00542 D40 2.72089 0.00015 0.00000 -0.05200 -0.05190 2.66899 D41 1.84048 -0.00046 0.00000 -0.04595 -0.04600 1.79448 D42 -2.64483 -0.00097 0.00000 -0.03874 -0.03884 -2.68367 D43 0.03004 0.00008 0.00000 -0.03931 -0.03930 -0.00926 Item Value Threshold Converged? Maximum Force 0.007795 0.000450 NO RMS Force 0.001194 0.000300 NO Maximum Displacement 0.099797 0.001800 NO RMS Displacement 0.026372 0.001200 NO Predicted change in Energy=-3.846339D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.546155 0.393813 1.413963 2 6 0 0.544948 0.384531 -1.410343 3 6 0 -0.151331 1.329634 0.695881 4 1 0 -0.882008 1.932508 1.202897 5 6 0 -0.150706 1.326717 -0.698272 6 1 0 -0.876565 1.932424 -1.208574 7 1 0 0.432291 0.326904 -2.477248 8 1 0 0.420321 0.335127 2.479206 9 6 0 -0.367212 -1.485113 -0.692527 10 1 0 -1.276155 -1.290071 -1.223875 11 1 0 0.361332 -2.067630 -1.224527 12 6 0 -0.365123 -1.486439 0.688900 13 1 0 -1.270459 -1.287705 1.224778 14 1 0 0.360276 -2.077261 1.215937 15 1 0 1.465725 -0.014838 -1.037182 16 1 0 1.473941 0.001376 1.050988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.824322 0.000000 3 C 1.370361 2.411267 0.000000 4 H 2.109924 3.355810 1.074435 0.000000 5 C 2.411942 1.370654 1.394157 2.125142 0.000000 6 H 3.356956 2.111251 2.125152 2.411477 1.074319 7 H 3.893452 1.074382 3.378584 4.224785 2.122325 8 H 1.074253 3.891859 2.120395 2.424180 3.377231 9 C 2.966800 2.200650 3.145963 3.941799 2.820158 10 H 3.621390 2.481023 3.437084 4.053343 2.896631 11 H 3.613100 2.466036 3.936013 4.841424 3.472854 12 C 2.211671 2.955601 2.824186 3.495792 3.143893 13 H 2.482615 3.610531 2.895279 3.243631 3.433244 14 H 2.485955 3.604423 3.484126 4.197819 3.938573 15 H 2.649664 1.070783 2.725066 3.784437 2.127787 16 H 1.070769 2.658569 2.128821 3.050056 2.730552 6 7 8 9 10 6 H 0.000000 7 H 2.429060 0.000000 8 H 4.222912 4.956475 0.000000 9 C 3.493608 2.666053 3.740772 0.000000 10 H 3.247211 2.665397 4.385442 1.070770 0.000000 11 H 4.187251 2.703357 4.415242 1.073837 1.812722 12 C 3.943425 3.734779 2.672119 1.381429 2.127733 13 H 4.055315 4.383071 2.658177 2.128587 2.448661 14 H 4.846194 4.407358 2.723797 2.126526 3.041423 15 H 3.050824 1.805149 3.685150 2.374901 3.029683 16 H 3.789386 3.693163 1.805910 2.939275 3.795506 11 12 13 14 15 11 H 0.000000 12 C 2.127609 0.000000 13 H 3.044687 1.070651 0.000000 14 H 2.440483 1.073798 1.811843 0.000000 15 H 2.338533 2.914957 3.771387 3.248407 0.000000 16 H 3.270573 2.393085 3.037048 2.363935 2.088249 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 -0.450579 1.408549 -0.493837 2 6 0 -0.403142 -1.415375 -0.495093 3 6 0 -1.304411 0.678455 0.290908 4 1 0 -1.840194 1.177859 1.077001 5 6 0 -1.282770 -0.715532 0.289235 6 1 0 -1.808124 -1.233395 1.070248 7 1 0 -0.320458 -2.481320 -0.389158 8 1 0 -0.394310 2.474581 -0.373716 9 6 0 1.536456 -0.671738 0.231423 10 1 0 1.437863 -1.204972 1.154727 11 1 0 2.052525 -1.196396 -0.550582 12 6 0 1.518946 0.709579 0.229975 13 1 0 1.401938 1.243422 1.150636 14 1 0 2.029306 1.243975 -0.549124 15 1 0 -0.100226 -1.037569 -1.450122 16 1 0 -0.145316 1.050186 -1.455573 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4420430 3.6284206 2.3559582 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 227.5334800498 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= 5.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Diels Alder\gauss files\transitionguess6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000673 0.001229 0.000700 Ang= 0.18 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=4724156. 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) = -231.603168795 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000420023 -0.001601284 0.000072265 2 6 0.000213837 -0.001090937 0.000107062 3 6 -0.000794323 -0.000191737 -0.001207325 4 1 0.000230985 0.000405596 0.000000624 5 6 -0.000342815 0.000183416 0.001111971 6 1 0.000200438 0.000295679 -0.000133440 7 1 -0.000216857 -0.000155739 0.000083860 8 1 0.000226673 -0.000064881 0.000064320 9 6 0.000375097 0.001254394 0.003961873 10 1 0.000111178 -0.000189837 -0.000191943 11 1 -0.000532204 -0.000395734 -0.000021908 12 6 0.000581216 0.000950556 -0.003791113 13 1 -0.000154308 -0.000469013 -0.000075471 14 1 0.000090040 0.000442152 0.000344425 15 1 0.000361192 0.000638332 -0.000219471 16 1 0.000069871 -0.000010963 -0.000105729 ------------------------------------------------------------------- Cartesian Forces: Max 0.003961873 RMS 0.000943525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003678776 RMS 0.000468350 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07505 -0.00139 0.00894 0.01330 0.01644 Eigenvalues --- 0.02287 0.02362 0.02742 0.03187 0.04013 Eigenvalues --- 0.04221 0.04342 0.04613 0.05261 0.05691 Eigenvalues --- 0.05827 0.06156 0.06225 0.06451 0.07308 Eigenvalues --- 0.08126 0.10321 0.10366 0.13644 0.13737 Eigenvalues --- 0.16265 0.17493 0.19812 0.33334 0.36138 Eigenvalues --- 0.36277 0.37696 0.37729 0.39189 0.39289 Eigenvalues --- 0.43728 0.44222 0.44380 0.44741 0.44922 Eigenvalues --- 0.44990 0.69218 Eigenvectors required to have negative eigenvalues: R7 R3 D21 D5 D20 1 -0.61903 -0.56533 -0.18106 0.17205 -0.16326 D42 D6 D40 R14 R5 1 0.16116 0.14946 -0.14552 0.12597 0.10190 RFO step: Lambda0=1.264533774D-05 Lambda=-1.50526280D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08352650 RMS(Int)= 0.00356015 Iteration 2 RMS(Cart)= 0.00436104 RMS(Int)= 0.00114281 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00114280 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00114280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58961 0.00063 0.00000 0.00791 0.00837 2.59798 R2 2.03004 0.00004 0.00000 0.00048 0.00048 2.03053 R3 4.17945 -0.00123 0.00000 -0.06911 -0.06975 4.10970 R4 2.02346 0.00010 0.00000 0.00015 0.00015 2.02361 R5 2.59016 0.00028 0.00000 0.00459 0.00492 2.59508 R6 2.03029 -0.00005 0.00000 0.00113 0.00113 2.03142 R7 4.15863 -0.00034 0.00000 0.05691 0.05702 4.21564 R8 2.02349 0.00000 0.00000 -0.00012 -0.00012 2.02336 R9 2.03039 0.00007 0.00000 -0.00160 -0.00160 2.02878 R10 2.63457 -0.00102 0.00000 -0.00030 0.00048 2.63506 R11 2.03017 0.00009 0.00000 -0.00056 -0.00056 2.02961 R12 2.02346 -0.00003 0.00000 -0.00041 -0.00041 2.02306 R13 2.02926 -0.00014 0.00000 0.00008 0.00008 2.02934 R14 2.61052 -0.00368 0.00000 -0.04792 -0.04866 2.56186 R15 2.02324 0.00001 0.00000 0.00034 0.00034 2.02358 R16 2.02918 -0.00001 0.00000 -0.00008 -0.00008 2.02910 A1 2.09128 0.00001 0.00000 0.00998 0.01049 2.10177 A2 1.77120 -0.00009 0.00000 -0.01667 -0.01938 1.75182 A3 2.11025 0.00004 0.00000 -0.01597 -0.01594 2.09431 A4 1.80326 0.00019 0.00000 0.01886 0.02079 1.82405 A5 2.00162 -0.00004 0.00000 0.00077 0.00050 2.00211 A6 1.50505 -0.00011 0.00000 0.00922 0.00912 1.51417 A7 2.09387 -0.00002 0.00000 -0.01104 -0.01062 2.08325 A8 1.77642 -0.00024 0.00000 -0.00470 -0.00640 1.77002 A9 2.10803 -0.00005 0.00000 -0.00044 -0.00068 2.10735 A10 1.80789 0.00010 0.00000 0.00207 0.00316 1.81105 A11 2.00009 -0.00001 0.00000 0.00258 0.00234 2.00243 A12 1.49662 0.00037 0.00000 0.02652 0.02659 1.52321 A13 2.07378 0.00016 0.00000 0.00936 0.00957 2.08335 A14 2.12040 -0.00014 0.00000 -0.01891 -0.01951 2.10089 A15 2.06391 -0.00001 0.00000 0.01526 0.01521 2.07912 A16 2.11903 -0.00025 0.00000 -0.00965 -0.01035 2.10867 A17 2.07568 0.00016 0.00000 0.00464 0.00480 2.08048 A18 2.06408 0.00009 0.00000 0.01057 0.01068 2.07475 A19 1.60604 -0.00006 0.00000 -0.06050 -0.05790 1.54814 A20 1.58885 0.00001 0.00000 0.04304 0.04435 1.63321 A21 1.90326 0.00035 0.00000 0.01450 0.00937 1.91263 A22 2.01405 -0.00015 0.00000 -0.01899 -0.01847 1.99558 A23 2.09173 0.00014 0.00000 0.01331 0.01335 2.10508 A24 2.08733 -0.00014 0.00000 0.00518 0.00507 2.09240 A25 1.90460 0.00036 0.00000 -0.01516 -0.02085 1.88376 A26 1.59732 0.00009 0.00000 0.04795 0.04998 1.64730 A27 1.59931 -0.00043 0.00000 -0.02267 -0.02002 1.57929 A28 2.09331 -0.00007 0.00000 -0.00834 -0.00769 2.08562 A29 2.08560 0.00013 0.00000 0.00532 0.00532 2.09092 A30 2.01275 -0.00009 0.00000 -0.00105 -0.00116 2.01159 D1 -0.09558 0.00006 0.00000 -0.04077 -0.04036 -0.13594 D2 -2.99414 0.00002 0.00000 -0.07016 -0.06895 -3.06309 D3 1.87303 0.00024 0.00000 -0.02455 -0.02352 1.84951 D4 -1.02553 0.00020 0.00000 -0.05393 -0.05211 -1.07765 D5 -2.79588 0.00006 0.00000 -0.02740 -0.02778 -2.82366 D6 0.58875 0.00002 0.00000 -0.05678 -0.05637 0.53238 D7 0.87899 0.00011 0.00000 0.17446 0.17420 1.05319 D8 -1.25940 0.00005 0.00000 0.16684 0.16678 -1.09262 D9 3.00984 0.00015 0.00000 0.16675 0.16701 -3.10633 D10 3.05577 0.00015 0.00000 0.18611 0.18585 -3.04156 D11 0.91739 0.00010 0.00000 0.17849 0.17843 1.09582 D12 -1.09656 0.00020 0.00000 0.17840 0.17867 -0.91789 D13 -1.22922 0.00009 0.00000 0.18969 0.18955 -1.03967 D14 2.91558 0.00003 0.00000 0.18207 0.18213 3.09771 D15 0.90163 0.00013 0.00000 0.18198 0.18236 1.08400 D16 3.00807 -0.00029 0.00000 -0.02281 -0.02361 2.98446 D17 0.10616 -0.00028 0.00000 -0.05116 -0.05124 0.05492 D18 1.02876 -0.00023 0.00000 -0.01676 -0.01803 1.01073 D19 -1.87315 -0.00022 0.00000 -0.04510 -0.04566 -1.91881 D20 -0.57816 -0.00051 0.00000 -0.04528 -0.04556 -0.62372 D21 2.80311 -0.00050 0.00000 -0.07363 -0.07319 2.72992 D22 1.25328 0.00004 0.00000 0.11868 0.11934 1.37262 D23 -3.01477 -0.00011 0.00000 0.09949 0.09924 -2.91554 D24 -0.88679 -0.00018 0.00000 0.12653 0.12698 -0.75981 D25 -0.93059 0.00012 0.00000 0.13216 0.13262 -0.79796 D26 1.08454 -0.00003 0.00000 0.11298 0.11252 1.19706 D27 -3.07066 -0.00009 0.00000 0.14001 0.14026 -2.93040 D28 -2.92541 0.00005 0.00000 0.12331 0.12370 -2.80171 D29 -0.91028 -0.00010 0.00000 0.10412 0.10360 -0.80668 D30 1.21771 -0.00017 0.00000 0.13116 0.13134 1.34904 D31 0.00342 -0.00015 0.00000 -0.02021 -0.02004 -0.01663 D32 2.90687 -0.00015 0.00000 0.00719 0.00673 2.91360 D33 -2.89647 -0.00022 0.00000 -0.04867 -0.04782 -2.94429 D34 0.00698 -0.00022 0.00000 -0.02128 -0.02105 -0.01407 D35 0.00384 -0.00004 0.00000 -0.16438 -0.16365 -0.15981 D36 1.80887 0.00029 0.00000 -0.11854 -0.11893 1.68994 D37 -1.79990 0.00020 0.00000 -0.12860 -0.12760 -1.92750 D38 -1.81046 -0.00026 0.00000 -0.10484 -0.10377 -1.91422 D39 -0.00542 0.00007 0.00000 -0.05900 -0.05905 -0.06447 D40 2.66899 -0.00002 0.00000 -0.06906 -0.06771 2.60127 D41 1.79448 0.00014 0.00000 -0.09868 -0.09883 1.69565 D42 -2.68367 0.00046 0.00000 -0.05285 -0.05411 -2.73778 D43 -0.00926 0.00038 0.00000 -0.06290 -0.06278 -0.07204 Item Value Threshold Converged? Maximum Force 0.003679 0.000450 NO RMS Force 0.000468 0.000300 NO Maximum Displacement 0.273603 0.001800 NO RMS Displacement 0.083821 0.001200 NO Predicted change in Energy=-7.456004D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.574339 0.353478 1.377410 2 6 0 0.529220 0.412480 -1.414747 3 6 0 -0.156467 1.308478 0.711114 4 1 0 -0.858269 1.910207 1.256993 5 6 0 -0.184699 1.329262 -0.682858 6 1 0 -0.918130 1.938120 -1.177731 7 1 0 0.379153 0.354617 -2.477628 8 1 0 0.539605 0.291669 2.449578 9 6 0 -0.310441 -1.509462 -0.654697 10 1 0 -1.164112 -1.356577 -1.282360 11 1 0 0.465971 -2.102622 -1.100298 12 6 0 -0.426715 -1.452481 0.694783 13 1 0 -1.369266 -1.193968 1.132337 14 1 0 0.215492 -2.052578 1.311554 15 1 0 1.485694 0.068652 -1.078031 16 1 0 1.464055 -0.045296 0.934582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.793145 0.000000 3 C 1.374792 2.406712 0.000000 4 H 2.119026 3.362515 1.073586 0.000000 5 C 2.402706 1.373256 1.394412 2.134061 0.000000 6 H 3.356680 2.116265 2.131740 2.435620 1.074025 7 H 3.859977 1.074981 3.371174 4.230658 2.118741 8 H 1.074510 3.866227 2.130885 2.448667 3.378367 9 C 2.895313 2.230823 3.135273 3.955858 2.841647 10 H 3.608445 2.452440 3.477327 4.148943 2.921025 11 H 3.490445 2.535472 3.912064 4.838722 3.517877 12 C 2.174759 2.973552 2.774202 3.436566 3.113609 13 H 2.496448 3.559854 2.812569 3.148421 3.326382 14 H 2.433559 3.688855 3.434469 4.106044 3.946475 15 H 2.634556 1.070718 2.726701 3.786532 2.129674 16 H 1.070846 2.569596 2.123378 3.053052 2.687733 6 7 8 9 10 6 H 0.000000 7 H 2.424904 0.000000 8 H 4.241835 4.930220 0.000000 9 C 3.539587 2.696926 3.688248 0.000000 10 H 3.305523 2.595866 4.421168 1.070555 0.000000 11 H 4.271924 2.818262 4.282484 1.073878 1.801916 12 C 3.904354 3.738880 2.656151 1.355678 2.112356 13 H 3.917896 4.299643 2.754275 2.100984 2.428845 14 H 4.838110 4.492135 2.625955 2.106590 3.019290 15 H 3.046838 1.806954 3.659077 2.428118 3.015708 16 H 3.751082 3.602794 1.806479 2.796144 3.679884 11 12 13 14 15 11 H 0.000000 12 C 2.107579 0.000000 13 H 3.029588 1.070833 0.000000 14 H 2.425340 1.073756 1.811294 0.000000 15 H 2.398908 3.018944 3.825014 3.438480 0.000000 16 H 3.060963 2.369110 3.063700 2.393782 2.015953 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 -0.303299 1.393674 -0.540150 2 6 0 -0.542944 -1.388314 -0.471094 3 6 0 -1.227234 0.792825 0.281663 4 1 0 -1.722548 1.377880 1.033303 5 6 0 -1.337723 -0.596646 0.321005 6 1 0 -1.906201 -1.049539 1.111732 7 1 0 -0.541851 -2.452632 -0.320062 8 1 0 -0.167477 2.459345 -0.518522 9 6 0 1.495793 -0.757825 0.178987 10 1 0 1.382772 -1.373578 1.047413 11 1 0 1.982214 -1.242282 -0.646792 12 6 0 1.539709 0.592494 0.291119 13 1 0 1.400834 1.046663 1.250873 14 1 0 2.116175 1.167630 -0.408778 15 1 0 -0.269255 -1.075634 -1.457888 16 1 0 -0.020467 0.924907 -1.460462 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4938427 3.6392002 2.3906252 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3626109783 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= 5.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Diels Alder\gauss files\transitionguess6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999166 0.005241 0.000482 0.040484 Ang= 4.68 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=4724224. 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) = -231.601648134 A.U. after 13 cycles NFock= 13 Conv=0.95D-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 -0.002373850 0.002628795 -0.000122831 2 6 -0.002728697 0.002431545 -0.001760109 3 6 0.004403180 -0.000221503 -0.000050672 4 1 -0.000124051 0.000220372 -0.000010610 5 6 0.001861795 -0.001598744 0.001211091 6 1 -0.001083996 -0.000886655 0.000237379 7 1 0.000829553 -0.000394435 0.000285868 8 1 -0.001411637 -0.000421806 -0.000303907 9 6 0.000932085 -0.000938200 -0.025410413 10 1 -0.000723230 0.000194564 0.000568822 11 1 0.001057664 0.000454327 -0.000166730 12 6 -0.000666960 0.000362775 0.020345401 13 1 0.000326974 -0.000408879 0.001594213 14 1 0.000264406 0.000646239 0.000901739 15 1 -0.000989835 -0.002404098 0.000462844 16 1 0.000426599 0.000335701 0.002217913 ------------------------------------------------------------------- Cartesian Forces: Max 0.025410413 RMS 0.004877044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023108226 RMS 0.002661578 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07430 0.00002 0.01041 0.01347 0.01750 Eigenvalues --- 0.02212 0.02366 0.02752 0.03164 0.04037 Eigenvalues --- 0.04232 0.04340 0.04614 0.05272 0.05711 Eigenvalues --- 0.05960 0.06171 0.06275 0.06501 0.07304 Eigenvalues --- 0.08124 0.10330 0.10370 0.13747 0.13907 Eigenvalues --- 0.16239 0.17522 0.19813 0.34160 0.36146 Eigenvalues --- 0.36276 0.37696 0.37732 0.39190 0.39288 Eigenvalues --- 0.43728 0.44221 0.44380 0.44760 0.44924 Eigenvalues --- 0.45020 0.69177 Eigenvectors required to have negative eigenvalues: R7 R3 D21 D20 D5 1 -0.61953 -0.56680 -0.18237 -0.16796 0.16291 D42 D40 D6 R14 R5 1 0.15642 -0.15022 0.14286 0.12083 0.10635 RFO step: Lambda0=4.917070010D-05 Lambda=-2.86513864D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02949990 RMS(Int)= 0.00045012 Iteration 2 RMS(Cart)= 0.00047869 RMS(Int)= 0.00014636 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00014636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59798 -0.00209 0.00000 -0.00730 -0.00738 2.59060 R2 2.03053 -0.00023 0.00000 -0.00056 -0.00056 2.02997 R3 4.10970 0.00048 0.00000 0.04717 0.04719 4.15689 R4 2.02361 -0.00069 0.00000 -0.00118 -0.00118 2.02242 R5 2.59508 0.00000 0.00000 -0.00400 -0.00390 2.59117 R6 2.03142 -0.00038 0.00000 -0.00186 -0.00186 2.02956 R7 4.21564 -0.00182 0.00000 -0.03013 -0.03015 4.18549 R8 2.02336 0.00003 0.00000 -0.00056 -0.00056 2.02280 R9 2.02878 0.00020 0.00000 0.00143 0.00143 2.03022 R10 2.63506 0.00146 0.00000 0.00010 0.00012 2.63517 R11 2.02961 0.00013 0.00000 0.00104 0.00104 2.03065 R12 2.02306 0.00027 0.00000 0.00018 0.00018 2.02323 R13 2.02934 0.00058 0.00000 0.00045 0.00045 2.02978 R14 2.56186 0.02311 0.00000 0.06170 0.06167 2.62353 R15 2.02358 0.00026 0.00000 0.00006 0.00006 2.02364 R16 2.02910 0.00031 0.00000 -0.00008 -0.00008 2.02902 A1 2.10177 0.00080 0.00000 0.00099 0.00108 2.10285 A2 1.75182 0.00032 0.00000 0.00482 0.00428 1.75610 A3 2.09431 -0.00050 0.00000 0.00731 0.00731 2.10162 A4 1.82405 -0.00072 0.00000 -0.01315 -0.01297 1.81108 A5 2.00211 -0.00036 0.00000 -0.00339 -0.00349 1.99862 A6 1.51417 0.00037 0.00000 -0.00290 -0.00270 1.51147 A7 2.08325 0.00108 0.00000 0.00534 0.00523 2.08848 A8 1.77002 0.00112 0.00000 0.01893 0.01911 1.78913 A9 2.10735 -0.00039 0.00000 0.00515 0.00531 2.11266 A10 1.81105 -0.00099 0.00000 -0.00778 -0.00777 1.80329 A11 2.00243 -0.00021 0.00000 -0.00255 -0.00282 1.99961 A12 1.52321 -0.00147 0.00000 -0.03154 -0.03182 1.49139 A13 2.08335 -0.00058 0.00000 -0.00524 -0.00540 2.07795 A14 2.10089 0.00167 0.00000 0.01566 0.01538 2.11628 A15 2.07912 -0.00111 0.00000 -0.01675 -0.01681 2.06231 A16 2.10867 0.00290 0.00000 0.02034 0.02033 2.12900 A17 2.08048 -0.00146 0.00000 -0.01060 -0.01068 2.06979 A18 2.07475 -0.00141 0.00000 -0.01484 -0.01504 2.05972 A19 1.54814 0.00188 0.00000 0.02930 0.02949 1.57763 A20 1.63321 0.00034 0.00000 -0.00625 -0.00632 1.62689 A21 1.91263 -0.00290 0.00000 -0.01259 -0.01300 1.89964 A22 1.99558 0.00022 0.00000 0.02221 0.02219 2.01777 A23 2.10508 -0.00126 0.00000 -0.01448 -0.01434 2.09074 A24 2.09240 0.00144 0.00000 -0.00986 -0.00999 2.08241 A25 1.88376 -0.00005 0.00000 0.01771 0.01740 1.90115 A26 1.64730 -0.00020 0.00000 -0.01830 -0.01820 1.62911 A27 1.57929 -0.00051 0.00000 -0.01382 -0.01375 1.56554 A28 2.08562 -0.00078 0.00000 -0.00140 -0.00129 2.08433 A29 2.09092 0.00186 0.00000 0.00897 0.00902 2.09994 A30 2.01159 -0.00078 0.00000 -0.00175 -0.00199 2.00960 D1 -0.13594 0.00041 0.00000 0.01832 0.01829 -0.11764 D2 -3.06309 0.00069 0.00000 0.05419 0.05436 -3.00872 D3 1.84951 0.00012 0.00000 0.00587 0.00571 1.85521 D4 -1.07765 0.00039 0.00000 0.04174 0.04178 -1.03587 D5 -2.82366 0.00063 0.00000 0.00678 0.00658 -2.81707 D6 0.53238 0.00091 0.00000 0.04265 0.04265 0.57503 D7 1.05319 -0.00254 0.00000 -0.04910 -0.04908 1.00411 D8 -1.09262 -0.00158 0.00000 -0.04493 -0.04480 -1.13742 D9 -3.10633 -0.00075 0.00000 -0.04111 -0.04116 3.13569 D10 -3.04156 -0.00180 0.00000 -0.05121 -0.05126 -3.09282 D11 1.09582 -0.00084 0.00000 -0.04704 -0.04698 1.04884 D12 -0.91789 -0.00001 0.00000 -0.04321 -0.04334 -0.96123 D13 -1.03967 -0.00211 0.00000 -0.05621 -0.05621 -1.09588 D14 3.09771 -0.00115 0.00000 -0.05204 -0.05193 3.04578 D15 1.08400 -0.00032 0.00000 -0.04822 -0.04829 1.03571 D16 2.98446 0.00061 0.00000 0.00704 0.00700 2.99145 D17 0.05492 0.00061 0.00000 0.03659 0.03658 0.09149 D18 1.01073 0.00057 0.00000 0.00099 0.00065 1.01138 D19 -1.91881 0.00056 0.00000 0.03055 0.03023 -1.88858 D20 -0.62372 0.00172 0.00000 0.02571 0.02558 -0.59814 D21 2.72992 0.00172 0.00000 0.05526 0.05516 2.78508 D22 1.37262 0.00076 0.00000 -0.00010 -0.00008 1.37254 D23 -2.91554 0.00108 0.00000 0.02384 0.02386 -2.89168 D24 -0.75981 0.00193 0.00000 0.00610 0.00613 -0.75368 D25 -0.79796 -0.00052 0.00000 -0.01105 -0.01100 -0.80897 D26 1.19706 -0.00019 0.00000 0.01289 0.01293 1.20999 D27 -2.93040 0.00065 0.00000 -0.00484 -0.00479 -2.93519 D28 -2.80171 0.00013 0.00000 -0.00013 -0.00029 -2.80200 D29 -0.80668 0.00045 0.00000 0.02381 0.02365 -0.78303 D30 1.34904 0.00130 0.00000 0.00608 0.00592 1.35497 D31 -0.01663 0.00023 0.00000 -0.00357 -0.00382 -0.02044 D32 2.91360 0.00023 0.00000 -0.03254 -0.03275 2.88085 D33 -2.94429 0.00044 0.00000 0.03083 0.03060 -2.91370 D34 -0.01407 0.00044 0.00000 0.00186 0.00167 -0.01240 D35 -0.15981 0.00063 0.00000 0.02061 0.02068 -0.13914 D36 1.68994 -0.00004 0.00000 0.00905 0.00903 1.69898 D37 -1.92750 0.00047 0.00000 0.02221 0.02223 -1.90527 D38 -1.91422 0.00081 0.00000 -0.00090 -0.00081 -1.91504 D39 -0.06447 0.00014 0.00000 -0.01246 -0.01246 -0.07692 D40 2.60127 0.00065 0.00000 0.00070 0.00074 2.60201 D41 1.69565 -0.00021 0.00000 -0.00150 -0.00145 1.69419 D42 -2.73778 -0.00088 0.00000 -0.01306 -0.01310 -2.75088 D43 -0.07204 -0.00037 0.00000 0.00010 0.00010 -0.07194 Item Value Threshold Converged? Maximum Force 0.023108 0.000450 NO RMS Force 0.002662 0.000300 NO Maximum Displacement 0.128950 0.001800 NO RMS Displacement 0.029417 0.001200 NO Predicted change in Energy=-1.481602D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571274 0.373048 1.406703 2 6 0 0.518553 0.404629 -1.424742 3 6 0 -0.132612 1.324766 0.715254 4 1 0 -0.847515 1.929943 1.241460 5 6 0 -0.165415 1.329810 -0.678825 6 1 0 -0.912763 1.930536 -1.163910 7 1 0 0.359312 0.354571 -2.485689 8 1 0 0.491100 0.305505 2.475788 9 6 0 -0.314581 -1.512548 -0.692653 10 1 0 -1.188738 -1.370901 -1.294382 11 1 0 0.468932 -2.094077 -1.141708 12 6 0 -0.413624 -1.459080 0.691092 13 1 0 -1.351381 -1.206018 1.142004 14 1 0 0.244064 -2.045498 1.304620 15 1 0 1.462882 0.020997 -1.097830 16 1 0 1.475943 -0.031705 1.002819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.832111 0.000000 3 C 1.370884 2.418729 0.000000 4 H 2.112862 3.361749 1.074345 0.000000 5 C 2.409882 1.371190 1.394474 2.124363 0.000000 6 H 3.352042 2.108338 2.122934 2.406255 1.074573 7 H 3.898202 1.073999 3.380725 4.222543 2.119242 8 H 1.074213 3.901885 2.127766 2.440133 3.381094 9 C 2.957618 2.214866 3.172643 3.984414 2.846302 10 H 3.665359 2.466645 3.524296 4.176421 2.952954 11 H 3.548462 2.515174 3.936833 4.858525 3.512785 12 C 2.199731 2.969699 2.798098 3.460728 3.117079 13 H 2.502023 3.560760 2.841194 3.177738 3.339514 14 H 2.442714 3.678026 3.442081 4.123065 3.936296 15 H 2.681714 1.070422 2.744575 3.801880 2.130706 16 H 1.070221 2.645758 2.123713 3.050159 2.715826 6 7 8 9 10 6 H 0.000000 7 H 2.418458 0.000000 8 H 4.225986 4.963469 0.000000 9 C 3.526291 2.674929 3.740782 0.000000 10 H 3.315519 2.606324 4.454926 1.070650 0.000000 11 H 4.255242 2.795385 4.341056 1.074114 1.814983 12 C 3.896109 3.738809 2.667850 1.388314 2.133233 13 H 3.917600 4.303727 2.731010 2.129526 2.447369 14 H 4.820864 4.487767 2.638158 2.141312 3.043486 15 H 3.048671 1.804243 3.714304 2.382290 3.001183 16 H 3.775053 3.683173 1.803681 2.876369 3.764453 11 12 13 14 15 11 H 0.000000 12 C 2.131029 0.000000 13 H 3.052463 1.070864 0.000000 14 H 2.457122 1.073711 1.810142 0.000000 15 H 2.337392 2.985321 3.800329 3.395244 0.000000 16 H 3.141091 2.388522 3.064661 2.379910 2.101351 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 -0.451487 1.393552 -0.519751 2 6 0 -0.400415 -1.437606 -0.466943 3 6 0 -1.311485 0.677567 0.272141 4 1 0 -1.858913 1.188260 1.042681 5 6 0 -1.275225 -0.716073 0.303940 6 1 0 -1.787447 -1.216116 1.105372 7 1 0 -0.306223 -2.496521 -0.314303 8 1 0 -0.405762 2.464216 -0.445452 9 6 0 1.567557 -0.652047 0.177739 10 1 0 1.527535 -1.255943 1.060914 11 1 0 2.082720 -1.086380 -0.658732 12 6 0 1.486104 0.729887 0.282813 13 1 0 1.312600 1.175304 1.241067 14 1 0 1.989241 1.358086 -0.427873 15 1 0 -0.118899 -1.101936 -1.443610 16 1 0 -0.125148 0.999344 -1.459686 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4269005 3.6288338 2.3530415 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 227.3574474911 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= 5.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Diels Alder\gauss files\transitionguess6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998925 -0.003612 -0.000319 -0.046215 Ang= -5.31 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=4724194. 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) = -231.602619679 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0020 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 -0.000151963 -0.002104168 -0.001160914 2 6 -0.000061065 -0.001874572 0.001043519 3 6 -0.001079933 -0.000500451 -0.002416041 4 1 0.000452694 0.000394911 0.000288821 5 6 -0.001070616 0.000616075 0.000763360 6 1 0.000285693 0.000540727 -0.000019949 7 1 0.000194788 -0.000130271 -0.000216722 8 1 -0.000842012 0.000393497 -0.000041097 9 6 -0.000680377 0.002562340 0.010603390 10 1 0.000151187 0.000099926 -0.000056718 11 1 -0.000645939 -0.000065872 -0.000353747 12 6 0.001902055 0.001030244 -0.008422458 13 1 -0.000184902 -0.000874715 0.000226011 14 1 0.000412978 -0.000233684 -0.001044330 15 1 0.000497113 0.000308860 0.000567855 16 1 0.000820297 -0.000162845 0.000239021 ------------------------------------------------------------------- Cartesian Forces: Max 0.010603390 RMS 0.002144768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010075486 RMS 0.001200074 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07264 -0.00043 0.00670 0.01225 0.01541 Eigenvalues --- 0.02126 0.02358 0.02790 0.03178 0.04068 Eigenvalues --- 0.04215 0.04344 0.04605 0.05263 0.05708 Eigenvalues --- 0.05898 0.06159 0.06313 0.06584 0.07335 Eigenvalues --- 0.08213 0.10335 0.10372 0.13672 0.13716 Eigenvalues --- 0.16254 0.17615 0.19855 0.36131 0.36276 Eigenvalues --- 0.37691 0.37703 0.38777 0.39210 0.39327 Eigenvalues --- 0.43728 0.44222 0.44380 0.44812 0.44922 Eigenvalues --- 0.45563 0.69652 Eigenvectors required to have negative eigenvalues: R7 R3 D21 D20 D40 1 0.62709 0.55766 0.17203 0.16809 0.15839 D5 D6 D42 R14 R5 1 -0.15462 -0.14773 -0.14672 -0.14444 -0.10669 RFO step: Lambda0=1.000812530D-05 Lambda=-2.24935980D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09476199 RMS(Int)= 0.01725956 Iteration 2 RMS(Cart)= 0.01608658 RMS(Int)= 0.00179787 Iteration 3 RMS(Cart)= 0.00024552 RMS(Int)= 0.00178037 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00178037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59060 0.00056 0.00000 -0.00349 -0.00325 2.58735 R2 2.02997 0.00000 0.00000 0.00190 0.00190 2.03187 R3 4.15689 -0.00158 0.00000 0.01728 0.01630 4.17319 R4 2.02242 0.00066 0.00000 0.00623 0.00623 2.02865 R5 2.59117 -0.00014 0.00000 -0.01014 -0.00936 2.58182 R6 2.02956 0.00019 0.00000 0.00239 0.00239 2.03196 R7 4.18549 -0.00112 0.00000 -0.08827 -0.08795 4.09754 R8 2.02280 0.00050 0.00000 0.00354 0.00354 2.02634 R9 2.03022 0.00006 0.00000 0.00059 0.00059 2.03081 R10 2.63517 -0.00238 0.00000 -0.00433 -0.00333 2.63184 R11 2.03065 0.00011 0.00000 -0.00128 -0.00128 2.02937 R12 2.02323 -0.00008 0.00000 0.00116 0.00116 2.02439 R13 2.02978 -0.00029 0.00000 -0.00119 -0.00119 2.02859 R14 2.62353 -0.01008 0.00000 -0.07117 -0.07216 2.55137 R15 2.02364 0.00005 0.00000 -0.00101 -0.00101 2.02263 R16 2.02902 -0.00022 0.00000 -0.00125 -0.00125 2.02777 A1 2.10285 -0.00053 0.00000 -0.04413 -0.04295 2.05989 A2 1.75610 0.00040 0.00000 0.04576 0.04042 1.79652 A3 2.10162 0.00026 0.00000 0.04332 0.04314 2.14475 A4 1.81108 -0.00006 0.00000 -0.03795 -0.03462 1.77646 A5 1.99862 0.00016 0.00000 0.00178 0.00147 2.00009 A6 1.51147 -0.00003 0.00000 -0.00422 -0.00484 1.50663 A7 2.08848 -0.00040 0.00000 0.00103 0.00130 2.08978 A8 1.78913 0.00000 0.00000 0.01196 0.01000 1.79913 A9 2.11266 0.00024 0.00000 -0.00164 -0.00167 2.11099 A10 1.80329 0.00036 0.00000 0.00736 0.00898 1.81227 A11 1.99961 0.00011 0.00000 -0.00303 -0.00305 1.99656 A12 1.49139 -0.00016 0.00000 -0.01265 -0.01290 1.47849 A13 2.07795 0.00002 0.00000 -0.02064 -0.02015 2.05779 A14 2.11628 -0.00040 0.00000 0.01448 0.01295 2.12922 A15 2.06231 0.00040 0.00000 -0.00262 -0.00261 2.05971 A16 2.12900 -0.00160 0.00000 -0.02069 -0.02189 2.10711 A17 2.06979 0.00097 0.00000 0.00719 0.00694 2.07673 A18 2.05972 0.00060 0.00000 0.00098 0.00046 2.06018 A19 1.57763 -0.00062 0.00000 0.08957 0.09170 1.66934 A20 1.62689 -0.00060 0.00000 -0.08480 -0.08270 1.54418 A21 1.89964 0.00146 0.00000 0.01098 0.00251 1.90214 A22 2.01777 -0.00014 0.00000 0.00386 0.00586 2.02363 A23 2.09074 0.00054 0.00000 0.01280 0.01160 2.10234 A24 2.08241 -0.00055 0.00000 -0.02300 -0.02348 2.05892 A25 1.90115 -0.00034 0.00000 0.02790 0.01975 1.92090 A26 1.62911 0.00039 0.00000 -0.07223 -0.06860 1.56051 A27 1.56554 0.00044 0.00000 0.01916 0.02307 1.58861 A28 2.08433 0.00024 0.00000 0.03648 0.03742 2.12175 A29 2.09994 -0.00065 0.00000 -0.02886 -0.02876 2.07118 A30 2.00960 0.00022 0.00000 0.00201 0.00170 2.01131 D1 -0.11764 0.00022 0.00000 0.06560 0.06642 -0.05122 D2 -3.00872 0.00002 0.00000 0.10663 0.10858 -2.90014 D3 1.85521 0.00019 0.00000 0.03120 0.03218 1.88739 D4 -1.03587 0.00000 0.00000 0.07223 0.07435 -0.96153 D5 -2.81707 0.00046 0.00000 0.06260 0.06226 -2.75481 D6 0.57503 0.00026 0.00000 0.10363 0.10442 0.67945 D7 1.00411 0.00037 0.00000 -0.20925 -0.20915 0.79496 D8 -1.13742 0.00004 0.00000 -0.22517 -0.22507 -1.36249 D9 3.13569 -0.00022 0.00000 -0.22681 -0.22621 2.90949 D10 -3.09282 -0.00006 0.00000 -0.25352 -0.25377 2.93660 D11 1.04884 -0.00039 0.00000 -0.26944 -0.26969 0.77914 D12 -0.96123 -0.00065 0.00000 -0.27109 -0.27083 -1.23206 D13 -1.09588 0.00010 0.00000 -0.25446 -0.25454 -1.35042 D14 3.04578 -0.00024 0.00000 -0.27038 -0.27047 2.77531 D15 1.03571 -0.00050 0.00000 -0.27202 -0.27160 0.76411 D16 2.99145 -0.00030 0.00000 0.03857 0.03730 3.02876 D17 0.09149 -0.00021 0.00000 0.09860 0.09843 0.18992 D18 1.01138 -0.00055 0.00000 0.02029 0.01811 1.02950 D19 -1.88858 -0.00046 0.00000 0.08032 0.07924 -1.80934 D20 -0.59814 -0.00042 0.00000 0.02847 0.02782 -0.57032 D21 2.78508 -0.00033 0.00000 0.08850 0.08894 2.87403 D22 1.37254 -0.00041 0.00000 -0.12653 -0.12488 1.24766 D23 -2.89168 -0.00061 0.00000 -0.11972 -0.12060 -3.01228 D24 -0.75368 -0.00106 0.00000 -0.17911 -0.17919 -0.93286 D25 -0.80897 -0.00011 0.00000 -0.13621 -0.13493 -0.94390 D26 1.20999 -0.00032 0.00000 -0.12941 -0.13065 1.07935 D27 -2.93519 -0.00076 0.00000 -0.18879 -0.18924 -3.12443 D28 -2.80200 -0.00020 0.00000 -0.13040 -0.12900 -2.93100 D29 -0.78303 -0.00040 0.00000 -0.12360 -0.12471 -0.90775 D30 1.35497 -0.00085 0.00000 -0.18298 -0.18330 1.17166 D31 -0.02044 0.00006 0.00000 0.00686 0.00659 -0.01385 D32 2.88085 0.00002 0.00000 -0.05200 -0.05307 2.82778 D33 -2.91370 -0.00008 0.00000 0.05007 0.05123 -2.86247 D34 -0.01240 -0.00012 0.00000 -0.00879 -0.00843 -0.02084 D35 -0.13914 0.00017 0.00000 0.20501 0.20498 0.06585 D36 1.69898 0.00054 0.00000 0.15182 0.15077 1.84975 D37 -1.90527 0.00015 0.00000 0.17599 0.17720 -1.72807 D38 -1.91504 -0.00027 0.00000 0.08045 0.08121 -1.83382 D39 -0.07692 0.00010 0.00000 0.02725 0.02701 -0.04992 D40 2.60201 -0.00029 0.00000 0.05143 0.05343 2.65544 D41 1.69419 0.00013 0.00000 0.09457 0.09384 1.78803 D42 -2.75088 0.00050 0.00000 0.04137 0.03963 -2.71125 D43 -0.07194 0.00011 0.00000 0.06555 0.06605 -0.00589 Item Value Threshold Converged? Maximum Force 0.010075 0.000450 NO RMS Force 0.001200 0.000300 NO Maximum Displacement 0.354880 0.001800 NO RMS Displacement 0.104226 0.001200 NO Predicted change in Energy=-2.242250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.530055 0.395554 1.416466 2 6 0 0.535194 0.366226 -1.399730 3 6 0 -0.121747 1.352159 0.685249 4 1 0 -0.853051 1.958097 1.188164 5 6 0 -0.129505 1.338557 -0.707373 6 1 0 -0.878076 1.918649 -1.213721 7 1 0 0.433923 0.308758 -2.468672 8 1 0 0.314131 0.328921 2.467673 9 6 0 -0.392372 -1.461448 -0.692012 10 1 0 -1.324570 -1.309069 -1.197373 11 1 0 0.350839 -2.014685 -1.234172 12 6 0 -0.341267 -1.486126 0.656922 13 1 0 -1.212175 -1.310911 1.253934 14 1 0 0.431859 -2.058496 1.132427 15 1 0 1.440554 -0.062299 -1.016973 16 1 0 1.481638 -0.009911 1.129194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.816354 0.000000 3 C 1.369166 2.398078 0.000000 4 H 2.099201 3.340430 1.074658 0.000000 5 C 2.415567 1.366240 1.392710 2.121417 0.000000 6 H 3.349706 2.107593 2.121092 2.402339 1.073897 7 H 3.887296 1.075265 3.368186 4.212965 2.116627 8 H 1.075221 3.873896 2.100962 2.377745 3.361115 9 C 2.957196 2.168325 3.144277 3.929451 2.812359 10 H 3.630086 2.511231 3.474649 4.072774 2.945879 11 H 3.587095 2.393769 3.904248 4.806252 3.428189 12 C 2.208355 2.903310 2.846903 3.522331 3.144039 13 H 2.444137 3.592773 2.933322 3.289333 3.469665 14 H 2.472384 3.507388 3.484109 4.217478 3.903839 15 H 2.638231 1.072294 2.709066 3.768986 2.126813 16 H 1.073516 2.726296 2.150154 3.054063 2.790541 6 7 8 9 10 6 H 0.000000 7 H 2.426519 0.000000 8 H 4.183450 4.937839 0.000000 9 C 3.454439 2.640628 3.699754 0.000000 10 H 3.258495 2.706633 4.336002 1.071262 0.000000 11 H 4.120894 2.632353 4.381495 1.073485 1.818308 12 C 3.921730 3.686715 2.646274 1.350127 2.106334 13 H 4.078112 4.380726 2.547905 2.116942 2.453883 14 H 4.799793 4.309502 2.737974 2.089114 3.012415 15 H 3.055963 1.805109 3.683021 2.328698 3.038567 16 H 3.844065 3.760837 1.808150 2.989258 3.869822 11 12 13 14 15 11 H 0.000000 12 C 2.081975 0.000000 13 H 3.021421 1.070329 0.000000 14 H 2.368391 1.073049 1.810108 0.000000 15 H 2.246433 2.829151 3.708506 3.101965 0.000000 16 H 3.298988 2.392746 2.994125 2.301901 2.147199 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 -0.501994 1.400298 -0.463874 2 6 0 -0.324465 -1.410272 -0.495912 3 6 0 -1.349994 0.616838 0.272131 4 1 0 -1.906957 1.084219 1.063482 5 6 0 -1.262090 -0.773084 0.266625 6 1 0 -1.738315 -1.312193 1.064011 7 1 0 -0.200903 -2.474944 -0.409884 8 1 0 -0.470156 2.452842 -0.246535 9 6 0 1.545449 -0.608954 0.254384 10 1 0 1.512244 -1.124825 1.192667 11 1 0 2.050944 -1.118301 -0.543997 12 6 0 1.493641 0.739533 0.212633 13 1 0 1.373445 1.323435 1.101573 14 1 0 1.961411 1.247512 -0.608697 15 1 0 -0.007720 -1.002158 -1.435555 16 1 0 -0.177278 1.138265 -1.452982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5096349 3.6461727 2.3670025 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4809839607 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= 5.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Diels Alder\gauss files\transitionguess6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 -0.005371 0.001648 -0.013900 Ang= -1.72 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=4724227. 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) = -231.600685067 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002013839 -0.000056954 0.005259937 2 6 0.004752916 -0.000751611 -0.005832956 3 6 -0.004841959 -0.002331051 -0.000475645 4 1 -0.000195100 0.000626852 -0.000409925 5 6 -0.002681341 -0.001275648 0.003305573 6 1 0.002497622 0.003047509 -0.000955941 7 1 -0.000754556 -0.001444920 0.000583036 8 1 0.003595601 0.000179962 0.000711658 9 6 0.000123435 -0.002675887 -0.024306589 10 1 0.001355053 0.002525208 -0.001681465 11 1 -0.003158696 -0.002174781 -0.003146745 12 6 0.001345564 0.001105594 0.028552950 13 1 -0.001587931 -0.002079633 -0.001187024 14 1 -0.000213306 0.000319426 0.002726652 15 1 0.000315299 0.003634782 -0.000899244 16 1 -0.002566440 0.001351155 -0.002244271 ------------------------------------------------------------------- Cartesian Forces: Max 0.028552950 RMS 0.005892439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029666235 RMS 0.003490532 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07277 0.00232 0.00637 0.01478 0.01666 Eigenvalues --- 0.02137 0.02432 0.02796 0.03196 0.04114 Eigenvalues --- 0.04216 0.04399 0.04636 0.05260 0.05696 Eigenvalues --- 0.05972 0.06193 0.06315 0.06593 0.07359 Eigenvalues --- 0.08238 0.10346 0.10398 0.13282 0.13478 Eigenvalues --- 0.16217 0.17628 0.19839 0.36143 0.36276 Eigenvalues --- 0.37696 0.37720 0.39186 0.39283 0.41306 Eigenvalues --- 0.43728 0.44222 0.44380 0.44849 0.44891 Eigenvalues --- 0.45899 0.69917 Eigenvectors required to have negative eigenvalues: R7 R3 D21 D20 D5 1 -0.62854 -0.55763 -0.16572 -0.16564 0.15889 D40 D6 D42 R14 R1 1 -0.15572 0.15471 0.14962 0.14479 0.10277 RFO step: Lambda0=8.873203286D-05 Lambda=-4.57618870D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03087811 RMS(Int)= 0.00071418 Iteration 2 RMS(Cart)= 0.00081022 RMS(Int)= 0.00018473 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00018473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58735 0.00330 0.00000 0.00308 0.00298 2.59033 R2 2.03187 -0.00004 0.00000 -0.00166 -0.00166 2.03021 R3 4.17319 0.00113 0.00000 0.01570 0.01554 4.18872 R4 2.02865 -0.00218 0.00000 -0.00505 -0.00505 2.02360 R5 2.58182 0.00429 0.00000 0.00765 0.00782 2.58964 R6 2.03196 -0.00043 0.00000 -0.00132 -0.00132 2.03064 R7 4.09754 0.00234 0.00000 0.06174 0.06186 4.15940 R8 2.02634 -0.00151 0.00000 -0.00294 -0.00294 2.02340 R9 2.03081 0.00029 0.00000 0.00024 0.00024 2.03105 R10 2.63184 0.00320 0.00000 0.00189 0.00196 2.63380 R11 2.02937 0.00036 0.00000 0.00123 0.00123 2.03060 R12 2.02439 -0.00003 0.00000 -0.00082 -0.00082 2.02357 R13 2.02859 0.00052 0.00000 0.00054 0.00054 2.02914 R14 2.55137 0.02967 0.00000 0.05407 0.05400 2.60537 R15 2.02263 0.00029 0.00000 0.00054 0.00054 2.02317 R16 2.02777 0.00088 0.00000 0.00140 0.00140 2.02917 A1 2.05989 0.00149 0.00000 0.02189 0.02208 2.08198 A2 1.79652 -0.00153 0.00000 -0.01669 -0.01703 1.77949 A3 2.14475 -0.00153 0.00000 -0.02511 -0.02538 2.11937 A4 1.77646 0.00071 0.00000 0.02222 0.02226 1.79872 A5 2.00009 -0.00013 0.00000 0.00328 0.00335 2.00344 A6 1.50663 0.00108 0.00000 -0.00777 -0.00812 1.49851 A7 2.08978 0.00161 0.00000 0.00329 0.00302 2.09280 A8 1.79913 -0.00258 0.00000 -0.02757 -0.02745 1.77168 A9 2.11099 -0.00151 0.00000 -0.00331 -0.00311 2.10787 A10 1.81227 -0.00034 0.00000 -0.00421 -0.00445 1.80781 A11 1.99656 -0.00021 0.00000 0.00434 0.00433 2.00089 A12 1.47849 0.00314 0.00000 0.02467 0.02472 1.50321 A13 2.05779 -0.00063 0.00000 0.00988 0.00966 2.06746 A14 2.12922 0.00267 0.00000 0.00121 0.00076 2.12998 A15 2.05971 -0.00147 0.00000 0.00067 0.00039 2.06009 A16 2.10711 0.00306 0.00000 0.01279 0.01256 2.11967 A17 2.07673 -0.00121 0.00000 -0.00033 -0.00081 2.07593 A18 2.06018 -0.00124 0.00000 0.00056 0.00014 2.06032 A19 1.66934 -0.00092 0.00000 -0.05275 -0.05292 1.61642 A20 1.54418 0.00076 0.00000 0.02332 0.02287 1.56705 A21 1.90214 -0.00092 0.00000 0.00869 0.00847 1.91061 A22 2.02363 -0.00187 0.00000 -0.01804 -0.01782 2.00581 A23 2.10234 0.00022 0.00000 0.00007 -0.00018 2.10216 A24 2.05892 0.00207 0.00000 0.02727 0.02690 2.08582 A25 1.92090 -0.00190 0.00000 -0.01821 -0.01839 1.90251 A26 1.56051 0.00143 0.00000 0.03262 0.03274 1.59325 A27 1.58861 0.00075 0.00000 0.01285 0.01288 1.60149 A28 2.12175 -0.00092 0.00000 -0.02101 -0.02101 2.10074 A29 2.07118 0.00136 0.00000 0.00539 0.00551 2.07669 A30 2.01131 -0.00055 0.00000 0.00544 0.00499 2.01630 D1 -0.05122 -0.00073 0.00000 -0.02899 -0.02893 -0.08015 D2 -2.90014 -0.00271 0.00000 -0.07522 -0.07532 -2.97546 D3 1.88739 -0.00019 0.00000 -0.00302 -0.00305 1.88434 D4 -0.96153 -0.00218 0.00000 -0.04925 -0.04944 -1.01097 D5 -2.75481 -0.00031 0.00000 -0.03053 -0.03031 -2.78512 D6 0.67945 -0.00229 0.00000 -0.07676 -0.07670 0.60275 D7 0.79496 -0.00092 0.00000 0.03585 0.03575 0.83071 D8 -1.36249 -0.00010 0.00000 0.04885 0.04900 -1.31350 D9 2.90949 0.00043 0.00000 0.04296 0.04279 2.95228 D10 2.93660 0.00041 0.00000 0.06236 0.06226 2.99886 D11 0.77914 0.00123 0.00000 0.07536 0.07551 0.85465 D12 -1.23206 0.00176 0.00000 0.06947 0.06930 -1.16275 D13 -1.35042 0.00051 0.00000 0.06469 0.06454 -1.28588 D14 2.77531 0.00133 0.00000 0.07769 0.07779 2.85310 D15 0.76411 0.00186 0.00000 0.07180 0.07158 0.83569 D16 3.02876 -0.00011 0.00000 -0.02815 -0.02805 3.00071 D17 0.18992 -0.00219 0.00000 -0.07720 -0.07716 0.11276 D18 1.02950 0.00138 0.00000 -0.00430 -0.00410 1.02540 D19 -1.80934 -0.00070 0.00000 -0.05335 -0.05322 -1.86256 D20 -0.57032 -0.00042 0.00000 -0.01617 -0.01613 -0.58645 D21 2.87403 -0.00250 0.00000 -0.06522 -0.06525 2.80878 D22 1.24766 0.00109 0.00000 -0.00698 -0.00673 1.24093 D23 -3.01228 -0.00073 0.00000 -0.02383 -0.02386 -3.03614 D24 -0.93286 0.00163 0.00000 0.01558 0.01567 -0.91719 D25 -0.94390 0.00064 0.00000 0.00418 0.00427 -0.93963 D26 1.07935 -0.00118 0.00000 -0.01267 -0.01286 1.06648 D27 -3.12443 0.00117 0.00000 0.02674 0.02667 -3.09775 D28 -2.93100 0.00014 0.00000 -0.00590 -0.00581 -2.93681 D29 -0.90775 -0.00168 0.00000 -0.02274 -0.02295 -0.93070 D30 1.17166 0.00067 0.00000 0.01667 0.01659 1.18825 D31 -0.01385 0.00009 0.00000 0.01806 0.01806 0.00421 D32 2.82778 0.00215 0.00000 0.06648 0.06657 2.89434 D33 -2.86247 -0.00203 0.00000 -0.02969 -0.02963 -2.89210 D34 -0.02084 0.00003 0.00000 0.01873 0.01888 -0.00196 D35 0.06585 0.00018 0.00000 -0.01955 -0.01987 0.04597 D36 1.84975 0.00020 0.00000 -0.00138 -0.00162 1.84813 D37 -1.72807 -0.00020 0.00000 -0.02651 -0.02670 -1.75477 D38 -1.83382 0.00192 0.00000 0.04204 0.04195 -1.79188 D39 -0.04992 0.00194 0.00000 0.06021 0.06020 0.01028 D40 2.65544 0.00154 0.00000 0.03508 0.03512 2.69056 D41 1.78803 0.00145 0.00000 0.02550 0.02553 1.81356 D42 -2.71125 0.00146 0.00000 0.04367 0.04379 -2.66746 D43 -0.00589 0.00106 0.00000 0.01855 0.01871 0.01282 Item Value Threshold Converged? Maximum Force 0.029666 0.000450 NO RMS Force 0.003491 0.000300 NO Maximum Displacement 0.119620 0.001800 NO RMS Displacement 0.030880 0.001200 NO Predicted change in Energy=-2.473140D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.534881 0.397087 1.422041 2 6 0 0.551150 0.381084 -1.413767 3 6 0 -0.147223 1.332869 0.688568 4 1 0 -0.879471 1.940761 1.188015 5 6 0 -0.139341 1.329251 -0.705153 6 1 0 -0.866812 1.932884 -1.216102 7 1 0 0.437183 0.320988 -2.480582 8 1 0 0.377431 0.344411 2.483475 9 6 0 -0.382725 -1.475530 -0.688840 10 1 0 -1.297395 -1.276383 -1.208829 11 1 0 0.336902 -2.048871 -1.242380 12 6 0 -0.353071 -1.497103 0.689377 13 1 0 -1.246920 -1.324095 1.252688 14 1 0 0.400317 -2.080379 1.184571 15 1 0 1.470336 -0.020904 -1.039623 16 1 0 1.470190 -0.002094 1.086538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.835899 0.000000 3 C 1.370743 2.411106 0.000000 4 H 2.106677 3.353883 1.074787 0.000000 5 C 2.418359 1.370377 1.393748 2.122691 0.000000 6 H 3.359049 2.111343 2.122638 2.404163 1.074548 7 H 3.904587 1.074567 3.377713 4.220882 2.121585 8 H 1.074341 3.901284 2.115184 2.409637 3.377027 9 C 2.967240 2.201059 3.136849 3.929426 2.815369 10 H 3.616519 2.491248 3.425085 4.033551 2.895533 11 H 3.622298 2.445396 3.924169 4.827375 3.453568 12 C 2.216576 2.961151 2.837448 3.513494 3.158903 13 H 2.483136 3.640147 2.930362 3.286105 3.478522 14 H 2.492456 3.582305 3.492288 4.219885 3.935462 15 H 2.666379 1.070738 2.726874 3.785774 2.127404 16 H 1.070845 2.691279 2.134603 3.050555 2.751950 6 7 8 9 10 6 H 0.000000 7 H 2.428481 0.000000 8 H 4.214054 4.964472 0.000000 9 C 3.482762 2.666471 3.735453 0.000000 10 H 3.238031 2.679126 4.366363 1.070827 0.000000 11 H 4.159807 2.675712 4.428481 1.073773 1.807980 12 C 3.957219 3.738796 2.672751 1.378705 2.131584 13 H 4.104548 4.413593 2.633869 2.130562 2.462496 14 H 4.845113 4.381925 2.750869 2.118647 3.042532 15 H 3.051342 1.805729 3.706766 2.381768 3.043878 16 H 3.808919 3.727711 1.807103 2.959101 3.814715 11 12 13 14 15 11 H 0.000000 12 C 2.124193 0.000000 13 H 3.042886 1.070615 0.000000 14 H 2.427984 1.073789 1.813835 0.000000 15 H 2.332045 2.914347 3.786354 3.214563 0.000000 16 H 3.301136 2.391040 3.026216 2.339553 2.126244 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 -0.426312 1.425107 -0.481906 2 6 0 -0.427327 -1.410740 -0.499067 3 6 0 -1.293939 0.696480 0.289627 4 1 0 -1.823663 1.198967 1.078338 5 6 0 -1.298653 -0.697237 0.281727 6 1 0 -1.830073 -1.205152 1.065480 7 1 0 -0.362013 -2.477901 -0.391378 8 1 0 -0.352574 2.486191 -0.330671 9 6 0 1.516493 -0.696149 0.246307 10 1 0 1.406045 -1.215348 1.176309 11 1 0 2.012793 -1.252546 -0.526414 12 6 0 1.542474 0.681940 0.214367 13 1 0 1.461832 1.245891 1.120829 14 1 0 2.050987 1.174219 -0.593159 15 1 0 -0.116273 -1.038478 -1.453607 16 1 0 -0.123483 1.087753 -1.452059 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4320515 3.6251488 2.3478106 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 227.3900013324 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= 5.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Diels Alder\gauss files\transitionguess6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999580 0.003586 -0.002209 0.028678 Ang= 3.32 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=4724168. 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) = -231.603036233 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000874610 -0.000254675 -0.000189941 2 6 0.000142361 0.000250113 0.000153568 3 6 -0.000854438 -0.000206677 0.000593434 4 1 0.000082266 0.000191524 -0.000173013 5 6 -0.000566230 -0.001016152 0.000835803 6 1 0.000652856 0.000476033 -0.000291323 7 1 -0.000127980 -0.000289200 0.000175404 8 1 0.001096538 -0.000188270 0.000216277 9 6 0.001027843 -0.000406272 0.001103380 10 1 -0.000300049 0.000439621 0.000668560 11 1 -0.000393521 -0.000783092 0.000202662 12 6 0.000653824 0.001001503 -0.003449441 13 1 -0.000149960 -0.000070827 -0.000285758 14 1 -0.000403216 0.000382926 0.001094036 15 1 0.000227076 0.000264291 0.000116344 16 1 -0.000212762 0.000209155 -0.000769991 ------------------------------------------------------------------- Cartesian Forces: Max 0.003449441 RMS 0.000737608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002438778 RMS 0.000412749 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07344 -0.00027 0.01099 0.01516 0.01632 Eigenvalues --- 0.01918 0.02442 0.02904 0.03252 0.04249 Eigenvalues --- 0.04269 0.04585 0.04886 0.05293 0.05701 Eigenvalues --- 0.06003 0.06286 0.06327 0.06580 0.07423 Eigenvalues --- 0.08190 0.10335 0.10409 0.13699 0.13714 Eigenvalues --- 0.16321 0.17850 0.19942 0.36159 0.36278 Eigenvalues --- 0.37697 0.37724 0.39192 0.39293 0.42643 Eigenvalues --- 0.43728 0.44224 0.44381 0.44883 0.44939 Eigenvalues --- 0.46507 0.70169 Eigenvectors required to have negative eigenvalues: R7 R3 D42 D20 D6 1 -0.62602 -0.55658 0.16554 -0.16104 0.15517 R14 D21 D5 D40 D41 1 0.15226 -0.15137 0.15050 -0.14300 0.10941 RFO step: Lambda0=1.185793122D-06 Lambda=-1.27396618D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09627268 RMS(Int)= 0.01429819 Iteration 2 RMS(Cart)= 0.01371879 RMS(Int)= 0.00179782 Iteration 3 RMS(Cart)= 0.00017998 RMS(Int)= 0.00178929 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00178929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59033 -0.00048 0.00000 -0.00096 -0.00068 2.58964 R2 2.03021 0.00006 0.00000 -0.00008 -0.00008 2.03013 R3 4.18872 -0.00057 0.00000 -0.06664 -0.06716 4.12156 R4 2.02360 -0.00002 0.00000 0.00030 0.00030 2.02391 R5 2.58964 -0.00007 0.00000 0.00443 0.00453 2.59417 R6 2.03064 -0.00014 0.00000 -0.00048 -0.00048 2.03016 R7 4.15940 -0.00016 0.00000 0.02835 0.02860 4.18800 R8 2.02340 0.00014 0.00000 0.00083 0.00083 2.02423 R9 2.03105 -0.00003 0.00000 -0.00245 -0.00245 2.02860 R10 2.63380 -0.00054 0.00000 -0.00073 -0.00036 2.63344 R11 2.03060 -0.00004 0.00000 -0.00084 -0.00084 2.02976 R12 2.02357 0.00001 0.00000 -0.00033 -0.00033 2.02324 R13 2.02914 0.00005 0.00000 0.00067 0.00067 2.02980 R14 2.60537 -0.00244 0.00000 -0.03628 -0.03661 2.56876 R15 2.02317 -0.00004 0.00000 0.00010 0.00010 2.02327 R16 2.02917 0.00001 0.00000 -0.00051 -0.00051 2.02866 A1 2.08198 0.00007 0.00000 0.03597 0.03583 2.11781 A2 1.77949 -0.00003 0.00000 -0.02286 -0.02638 1.75311 A3 2.11937 -0.00007 0.00000 -0.03549 -0.03496 2.08441 A4 1.79872 0.00032 0.00000 0.02714 0.03042 1.82915 A5 2.00344 -0.00005 0.00000 -0.00288 -0.00285 2.00059 A6 1.49851 -0.00021 0.00000 -0.00415 -0.00577 1.49274 A7 2.09280 -0.00002 0.00000 -0.01498 -0.01501 2.07779 A8 1.77168 0.00008 0.00000 0.02736 0.02384 1.79552 A9 2.10787 -0.00001 0.00000 0.01427 0.01489 2.12276 A10 1.80781 -0.00021 0.00000 -0.01702 -0.01418 1.79364 A11 2.00089 0.00003 0.00000 -0.00282 -0.00297 1.99792 A12 1.50321 0.00013 0.00000 -0.00100 -0.00141 1.50181 A13 2.06746 0.00061 0.00000 0.02828 0.02787 2.09532 A14 2.12998 -0.00075 0.00000 -0.03292 -0.03240 2.09758 A15 2.06009 0.00017 0.00000 0.01354 0.01245 2.07255 A16 2.11967 0.00024 0.00000 0.00871 0.00829 2.12796 A17 2.07593 -0.00031 0.00000 -0.00603 -0.00750 2.06843 A18 2.06032 0.00015 0.00000 0.01581 0.01428 2.07460 A19 1.61642 0.00043 0.00000 -0.04264 -0.04069 1.57573 A20 1.56705 0.00064 0.00000 0.08745 0.09013 1.65718 A21 1.91061 -0.00072 0.00000 -0.02080 -0.02813 1.88247 A22 2.00581 0.00026 0.00000 0.02040 0.02090 2.02672 A23 2.10216 -0.00025 0.00000 -0.01950 -0.01958 2.08257 A24 2.08582 -0.00011 0.00000 -0.00804 -0.00813 2.07769 A25 1.90251 0.00090 0.00000 0.02691 0.01901 1.92153 A26 1.59325 -0.00044 0.00000 0.02104 0.02395 1.61720 A27 1.60149 -0.00051 0.00000 -0.06079 -0.05715 1.54435 A28 2.10074 0.00006 0.00000 -0.00793 -0.00691 2.09383 A29 2.07669 0.00017 0.00000 0.04163 0.04159 2.11828 A30 2.01630 -0.00025 0.00000 -0.03167 -0.03184 1.98445 D1 -0.08015 -0.00010 0.00000 -0.02897 -0.02825 -0.10840 D2 -2.97546 -0.00028 0.00000 -0.07317 -0.07081 -3.04627 D3 1.88434 0.00031 0.00000 0.00531 0.00759 1.89194 D4 -1.01097 0.00013 0.00000 -0.03889 -0.03497 -1.04593 D5 -2.78512 0.00002 0.00000 -0.02230 -0.02237 -2.80749 D6 0.60275 -0.00015 0.00000 -0.06650 -0.06492 0.53783 D7 0.83071 0.00039 0.00000 0.20596 0.20760 1.03831 D8 -1.31350 0.00029 0.00000 0.19894 0.19930 -1.11420 D9 2.95228 0.00058 0.00000 0.23212 0.23297 -3.09793 D10 2.99886 0.00059 0.00000 0.24730 0.24848 -3.03585 D11 0.85465 0.00049 0.00000 0.24028 0.24018 1.09483 D12 -1.16275 0.00078 0.00000 0.27346 0.27385 -0.88890 D13 -1.28588 0.00050 0.00000 0.24413 0.24508 -1.04081 D14 2.85310 0.00040 0.00000 0.23711 0.23678 3.08987 D15 0.83569 0.00069 0.00000 0.27029 0.27044 1.10614 D16 3.00071 -0.00004 0.00000 -0.02960 -0.03206 2.96865 D17 0.11276 -0.00040 0.00000 -0.11626 -0.11652 -0.00376 D18 1.02540 0.00018 0.00000 -0.02090 -0.02414 1.00125 D19 -1.86256 -0.00019 0.00000 -0.10757 -0.10860 -1.97116 D20 -0.58645 -0.00002 0.00000 -0.03951 -0.04084 -0.62729 D21 2.80878 -0.00039 0.00000 -0.12618 -0.12530 2.68348 D22 1.24093 -0.00035 0.00000 0.13195 0.13198 1.37291 D23 -3.03614 -0.00005 0.00000 0.15589 0.15490 -2.88124 D24 -0.91719 -0.00006 0.00000 0.17882 0.17700 -0.74019 D25 -0.93963 -0.00028 0.00000 0.14373 0.14434 -0.79529 D26 1.06648 0.00002 0.00000 0.16767 0.16726 1.23374 D27 -3.09775 0.00001 0.00000 0.19061 0.18936 -2.90839 D28 -2.93681 -0.00034 0.00000 0.14747 0.14814 -2.78867 D29 -0.93070 -0.00003 0.00000 0.17141 0.17106 -0.75963 D30 1.18825 -0.00004 0.00000 0.19435 0.19316 1.38142 D31 0.00421 0.00008 0.00000 -0.01126 -0.01110 -0.00690 D32 2.89434 0.00037 0.00000 0.07161 0.07059 2.96493 D33 -2.89210 -0.00015 0.00000 -0.05731 -0.05530 -2.94740 D34 -0.00196 0.00014 0.00000 0.02556 0.02639 0.02443 D35 0.04597 0.00006 0.00000 -0.20608 -0.20517 -0.15920 D36 1.84813 0.00015 0.00000 -0.16512 -0.16526 1.68288 D37 -1.75477 0.00003 0.00000 -0.16823 -0.16645 -1.92122 D38 -1.79188 0.00016 0.00000 -0.12679 -0.12613 -1.91801 D39 0.01028 0.00025 0.00000 -0.08582 -0.08622 -0.07593 D40 2.69056 0.00013 0.00000 -0.08894 -0.08741 2.60316 D41 1.81356 0.00034 0.00000 -0.11468 -0.11548 1.69809 D42 -2.66746 0.00043 0.00000 -0.07372 -0.07556 -2.74302 D43 0.01282 0.00031 0.00000 -0.07683 -0.07675 -0.06393 Item Value Threshold Converged? Maximum Force 0.002439 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.316985 0.001800 NO RMS Displacement 0.103810 0.001200 NO Predicted change in Energy=-1.272887D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559963 0.362565 1.397455 2 6 0 0.512601 0.403317 -1.410349 3 6 0 -0.159384 1.316382 0.726101 4 1 0 -0.854169 1.938762 1.257418 5 6 0 -0.180297 1.326477 -0.667261 6 1 0 -0.874724 1.972973 -1.170758 7 1 0 0.339832 0.350386 -2.469359 8 1 0 0.520338 0.283446 2.468101 9 6 0 -0.300939 -1.526080 -0.684332 10 1 0 -1.174199 -1.391451 -1.288972 11 1 0 0.482622 -2.123722 -1.111652 12 6 0 -0.409722 -1.449961 0.668498 13 1 0 -1.346637 -1.188383 1.115821 14 1 0 0.232576 -2.018887 1.313653 15 1 0 1.467962 0.033363 -1.097562 16 1 0 1.449606 -0.035209 0.953197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.808499 0.000000 3 C 1.370380 2.418609 0.000000 4 H 2.122210 3.367882 1.073490 0.000000 5 C 2.395864 1.372775 1.393556 2.129175 0.000000 6 H 3.353723 2.108529 2.130939 2.428505 1.074102 7 H 3.873093 1.074315 3.375400 4.223439 2.114437 8 H 1.074296 3.880309 2.136245 2.468824 3.377765 9 C 2.939722 2.216195 3.176311 4.010185 2.855158 10 H 3.647023 2.466012 3.524590 4.204383 2.959983 11 H 3.533160 2.544808 3.952699 4.889098 3.541302 12 C 2.181035 2.933756 2.778244 3.468112 3.089579 13 H 2.473838 3.517357 2.799160 3.168849 3.296096 14 H 2.405310 3.655909 3.409233 4.104529 3.909725 15 H 2.675434 1.071176 2.760460 3.816906 2.138705 16 H 1.071007 2.580045 2.113580 3.049015 2.671452 6 7 8 9 10 6 H 0.000000 7 H 2.407135 0.000000 8 H 4.247587 4.941211 0.000000 9 C 3.578996 2.667964 3.726488 0.000000 10 H 3.379794 2.592219 4.448857 1.070653 0.000000 11 H 4.316109 2.825769 4.313990 1.074126 1.820088 12 C 3.913511 3.694486 2.666136 1.359330 2.102270 13 H 3.930053 4.250352 2.735057 2.109045 2.419504 14 H 4.830462 4.464990 2.591581 2.125898 3.024293 15 H 3.042305 1.804164 3.697903 2.394083 3.007948 16 H 3.734500 3.618586 1.805551 2.822872 3.708243 11 12 13 14 15 11 H 0.000000 12 C 2.102181 0.000000 13 H 3.030294 1.070668 0.000000 14 H 2.440413 1.073521 1.795213 0.000000 15 H 2.371521 2.974041 3.783345 3.398805 0.000000 16 H 3.092013 2.353652 3.029065 2.355010 2.051987 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 -0.467283 1.371438 -0.523411 2 6 0 -0.366384 -1.434630 -0.464529 3 6 0 -1.321928 0.659745 0.277225 4 1 0 -1.907708 1.165177 1.021389 5 6 0 -1.262000 -0.732283 0.302994 6 1 0 -1.821174 -1.261593 1.051894 7 1 0 -0.247082 -2.488571 -0.293861 8 1 0 -0.437543 2.444916 -0.493859 9 6 0 1.587804 -0.610124 0.178012 10 1 0 1.558277 -1.214358 1.061373 11 1 0 2.136269 -1.013516 -0.652776 12 6 0 1.455185 0.738161 0.288988 13 1 0 1.253310 1.178921 1.243613 14 1 0 1.934704 1.405567 -0.401721 15 1 0 -0.095439 -1.111069 -1.449066 16 1 0 -0.125976 0.940681 -1.442657 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4942898 3.6386521 2.3740518 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2467997439 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= 5.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Diels Alder\gauss files\transitionguess6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999689 0.002873 0.003306 -0.024543 Ang= 2.86 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=4724209. 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) = -231.601401123 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001274375 -0.001312812 -0.001426895 2 6 -0.001768153 -0.000873375 -0.001735427 3 6 0.003068701 0.000979892 -0.002807099 4 1 -0.000263226 -0.000415530 0.000682398 5 6 0.002620763 0.003403035 -0.001620783 6 1 -0.003236263 -0.002285115 0.000951553 7 1 0.001686685 0.000816000 -0.000550519 8 1 -0.001953570 0.000386651 -0.000310686 9 6 0.000609387 0.001379127 -0.013808067 10 1 0.001130287 -0.000204897 -0.001866306 11 1 -0.000257842 0.001488658 -0.002507351 12 6 -0.003082102 -0.000537236 0.023900271 13 1 -0.001144307 -0.000696067 -0.000522739 14 1 0.001353573 -0.001641484 -0.002122235 15 1 -0.001098647 -0.001087756 0.001451345 16 1 0.001060341 0.000600910 0.002292540 ------------------------------------------------------------------- Cartesian Forces: Max 0.023900271 RMS 0.004297423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018565354 RMS 0.002301978 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07251 0.00189 0.01122 0.01521 0.01832 Eigenvalues --- 0.02126 0.02467 0.02911 0.03289 0.04243 Eigenvalues --- 0.04273 0.04598 0.05299 0.05610 0.05800 Eigenvalues --- 0.06125 0.06311 0.06485 0.06676 0.07502 Eigenvalues --- 0.08212 0.10326 0.10367 0.13917 0.14229 Eigenvalues --- 0.16448 0.17889 0.20095 0.36164 0.36279 Eigenvalues --- 0.37699 0.37728 0.39192 0.39297 0.43399 Eigenvalues --- 0.43730 0.44227 0.44383 0.44917 0.45052 Eigenvalues --- 0.47093 0.70302 Eigenvectors required to have negative eigenvalues: R7 R3 D20 D42 R14 1 0.62048 0.56049 0.16266 -0.15981 -0.15357 D40 D6 D21 D5 R5 1 0.15035 -0.14673 0.14345 -0.13998 -0.10791 RFO step: Lambda0=8.934089664D-05 Lambda=-2.90115687D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03646662 RMS(Int)= 0.00084792 Iteration 2 RMS(Cart)= 0.00093138 RMS(Int)= 0.00024526 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00024526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58964 0.00161 0.00000 0.00028 0.00024 2.58988 R2 2.03013 -0.00027 0.00000 -0.00005 -0.00005 2.03008 R3 4.12156 0.00093 0.00000 0.04565 0.04565 4.16721 R4 2.02391 -0.00029 0.00000 -0.00045 -0.00045 2.02346 R5 2.59417 0.00012 0.00000 -0.00477 -0.00487 2.58930 R6 2.03016 0.00023 0.00000 -0.00008 -0.00008 2.03008 R7 4.18800 -0.00081 0.00000 -0.00177 -0.00169 4.18631 R8 2.02423 -0.00018 0.00000 -0.00052 -0.00052 2.02370 R9 2.02860 0.00027 0.00000 0.00173 0.00173 2.03033 R10 2.63344 0.00102 0.00000 0.00073 0.00060 2.63404 R11 2.02976 0.00027 0.00000 0.00081 0.00081 2.03057 R12 2.02324 0.00011 0.00000 0.00012 0.00012 2.02336 R13 2.02980 -0.00002 0.00000 -0.00034 -0.00034 2.02946 R14 2.56876 0.01857 0.00000 0.03418 0.03431 2.60307 R15 2.02327 0.00061 0.00000 0.00052 0.00052 2.02379 R16 2.02866 0.00040 0.00000 0.00040 0.00040 2.02906 A1 2.11781 0.00014 0.00000 -0.01919 -0.01941 2.09839 A2 1.75311 0.00042 0.00000 0.01015 0.00994 1.76305 A3 2.08441 -0.00022 0.00000 0.02098 0.02105 2.10545 A4 1.82915 -0.00157 0.00000 -0.02047 -0.02022 1.80893 A5 2.00059 -0.00022 0.00000 -0.00087 -0.00073 1.99986 A6 1.49274 0.00192 0.00000 0.01319 0.01265 1.50539 A7 2.07779 0.00050 0.00000 0.01114 0.01102 2.08881 A8 1.79552 0.00019 0.00000 -0.00899 -0.00949 1.78603 A9 2.12276 -0.00057 0.00000 -0.00974 -0.00963 2.11313 A10 1.79364 0.00028 0.00000 0.00818 0.00854 1.80218 A11 1.99792 0.00007 0.00000 0.00287 0.00288 2.00081 A12 1.50181 -0.00059 0.00000 -0.01051 -0.01063 1.49118 A13 2.09532 -0.00225 0.00000 -0.01736 -0.01757 2.07775 A14 2.09758 0.00279 0.00000 0.01901 0.01928 2.11685 A15 2.07255 -0.00056 0.00000 -0.00629 -0.00665 2.06590 A16 2.12796 -0.00041 0.00000 -0.00514 -0.00521 2.12275 A17 2.06843 0.00092 0.00000 0.00672 0.00612 2.07455 A18 2.07460 -0.00063 0.00000 -0.00905 -0.00958 2.06501 A19 1.57573 -0.00156 0.00000 0.00553 0.00519 1.58092 A20 1.65718 -0.00171 0.00000 -0.04723 -0.04701 1.61018 A21 1.88247 0.00193 0.00000 0.02514 0.02468 1.90715 A22 2.02672 -0.00137 0.00000 -0.01542 -0.01560 2.01111 A23 2.08257 0.00069 0.00000 0.01458 0.01452 2.09709 A24 2.07769 0.00113 0.00000 0.00679 0.00687 2.08456 A25 1.92153 -0.00493 0.00000 -0.02351 -0.02410 1.89743 A26 1.61720 0.00321 0.00000 0.00859 0.00869 1.62589 A27 1.54435 0.00246 0.00000 0.02858 0.02854 1.57289 A28 2.09383 -0.00105 0.00000 -0.00450 -0.00424 2.08958 A29 2.11828 0.00008 0.00000 -0.02451 -0.02454 2.09373 A30 1.98445 0.00094 0.00000 0.02630 0.02605 2.01050 D1 -0.10840 -0.00028 0.00000 0.00879 0.00887 -0.09953 D2 -3.04627 -0.00008 0.00000 0.03586 0.03609 -3.01018 D3 1.89194 -0.00187 0.00000 -0.01871 -0.01833 1.87360 D4 -1.04593 -0.00168 0.00000 0.00835 0.00888 -1.03705 D5 -2.80749 0.00055 0.00000 0.00642 0.00660 -2.80089 D6 0.53783 0.00075 0.00000 0.03348 0.03382 0.57164 D7 1.03831 -0.00151 0.00000 -0.06632 -0.06585 0.97246 D8 -1.11420 -0.00039 0.00000 -0.05841 -0.05813 -1.17232 D9 -3.09793 -0.00141 0.00000 -0.08578 -0.08573 3.09952 D10 -3.03585 -0.00182 0.00000 -0.09177 -0.09141 -3.12726 D11 1.09483 -0.00070 0.00000 -0.08386 -0.08369 1.01115 D12 -0.88890 -0.00172 0.00000 -0.11123 -0.11129 -1.00020 D13 -1.04081 -0.00162 0.00000 -0.09000 -0.08978 -1.13059 D14 3.08987 -0.00050 0.00000 -0.08208 -0.08206 3.00782 D15 1.10614 -0.00151 0.00000 -0.10946 -0.10966 0.99647 D16 2.96865 0.00095 0.00000 0.02080 0.02038 2.98903 D17 -0.00376 0.00185 0.00000 0.07300 0.07303 0.06927 D18 1.00125 0.00023 0.00000 0.01157 0.01114 1.01240 D19 -1.97116 0.00113 0.00000 0.06378 0.06379 -1.90736 D20 -0.62729 0.00097 0.00000 0.03248 0.03219 -0.59510 D21 2.68348 0.00187 0.00000 0.08468 0.08484 2.76833 D22 1.37291 0.00119 0.00000 -0.02661 -0.02687 1.34605 D23 -2.88124 -0.00043 0.00000 -0.04384 -0.04396 -2.92519 D24 -0.74019 0.00065 0.00000 -0.04933 -0.04993 -0.79011 D25 -0.79529 0.00043 0.00000 -0.03866 -0.03869 -0.83398 D26 1.23374 -0.00119 0.00000 -0.05589 -0.05578 1.17796 D27 -2.90839 -0.00010 0.00000 -0.06137 -0.06175 -2.97014 D28 -2.78867 0.00047 0.00000 -0.03953 -0.03950 -2.82817 D29 -0.75963 -0.00114 0.00000 -0.05676 -0.05659 -0.81623 D30 1.38142 -0.00006 0.00000 -0.06224 -0.06256 1.31886 D31 -0.00690 -0.00057 0.00000 -0.00505 -0.00503 -0.01193 D32 2.96493 -0.00133 0.00000 -0.05596 -0.05594 2.90899 D33 -2.94740 -0.00017 0.00000 0.02300 0.02329 -2.92411 D34 0.02443 -0.00094 0.00000 -0.02791 -0.02761 -0.00318 D35 -0.15920 -0.00048 0.00000 0.05795 0.05800 -0.10120 D36 1.68288 -0.00041 0.00000 0.05001 0.05012 1.73299 D37 -1.92122 -0.00023 0.00000 0.04996 0.05007 -1.87115 D38 -1.91801 -0.00009 0.00000 0.02892 0.02878 -1.88923 D39 -0.07593 -0.00002 0.00000 0.02097 0.02090 -0.05503 D40 2.60316 0.00016 0.00000 0.02093 0.02085 2.62401 D41 1.69809 -0.00075 0.00000 0.01934 0.01923 1.71732 D42 -2.74302 -0.00068 0.00000 0.01139 0.01135 -2.73167 D43 -0.06393 -0.00050 0.00000 0.01134 0.01130 -0.05263 Item Value Threshold Converged? Maximum Force 0.018565 0.000450 NO RMS Force 0.002302 0.000300 NO Maximum Displacement 0.105832 0.001800 NO RMS Displacement 0.036486 0.001200 NO Predicted change in Energy=-1.607399D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561623 0.377612 1.404648 2 6 0 0.524079 0.401585 -1.419116 3 6 0 -0.142079 1.325375 0.708343 4 1 0 -0.851168 1.938719 1.233078 5 6 0 -0.164820 1.331329 -0.685334 6 1 0 -0.892937 1.947108 -1.180590 7 1 0 0.374841 0.345539 -2.481494 8 1 0 0.471678 0.313811 2.473243 9 6 0 -0.328418 -1.506773 -0.684974 10 1 0 -1.208588 -1.353149 -1.275004 11 1 0 0.444726 -2.083091 -1.157696 12 6 0 -0.402460 -1.472476 0.690095 13 1 0 -1.333546 -1.241430 1.166135 14 1 0 0.278945 -2.057523 1.278572 15 1 0 1.462768 0.014183 -1.079106 16 1 0 1.470789 -0.026841 1.009201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.824115 0.000000 3 C 1.370508 2.413138 0.000000 4 H 2.112456 3.359794 1.074404 0.000000 5 C 2.409423 1.370198 1.393876 2.126099 0.000000 6 H 3.355968 2.110325 2.125655 2.414044 1.074530 7 H 3.890760 1.074272 3.376736 4.223667 2.118775 8 H 1.074271 3.893701 2.124813 2.434801 3.378918 9 C 2.951203 2.215299 3.161822 3.977890 2.842814 10 H 3.648248 2.470221 3.499371 4.153867 2.939997 11 H 3.554481 2.499650 3.929896 4.854905 3.500420 12 C 2.205191 2.969739 2.810000 3.483162 3.132028 13 H 2.503968 3.582428 2.866645 3.217222 3.378306 14 H 2.454727 3.658528 3.456360 4.153213 3.941850 15 H 2.667054 1.070898 2.736738 3.795304 2.130487 16 H 1.070767 2.641312 2.126110 3.050415 2.718693 6 7 8 9 10 6 H 0.000000 7 H 2.421701 0.000000 8 H 4.228514 4.955785 0.000000 9 C 3.534631 2.674531 3.732160 0.000000 10 H 3.316662 2.616946 4.432991 1.070717 0.000000 11 H 4.246454 2.766870 4.350815 1.073946 1.811084 12 C 3.928561 3.737425 2.671059 1.377488 2.127368 13 H 3.983470 4.329232 2.717746 2.123039 2.446887 14 H 4.843332 4.463407 2.662257 2.127846 3.038034 15 H 3.048908 1.805567 3.700166 2.382645 3.007343 16 H 3.778738 3.677597 1.804907 2.880551 3.762412 11 12 13 14 15 11 H 0.000000 12 C 2.122476 0.000000 13 H 3.044805 1.070943 0.000000 14 H 2.442036 1.073731 1.810739 0.000000 15 H 2.332626 2.969731 3.799611 3.354408 0.000000 16 H 3.158546 2.387625 3.060090 2.369963 2.088725 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 -0.422488 1.401505 -0.513099 2 6 0 -0.431769 -1.422314 -0.473288 3 6 0 -1.295712 0.701838 0.278253 4 1 0 -1.840293 1.224497 1.042847 5 6 0 -1.294039 -0.691842 0.301530 6 1 0 -1.835253 -1.189168 1.085348 7 1 0 -0.357544 -2.484404 -0.330057 8 1 0 -0.354515 2.470377 -0.429736 9 6 0 1.546653 -0.680439 0.192306 10 1 0 1.480406 -1.270687 1.083178 11 1 0 2.048036 -1.151256 -0.632502 12 6 0 1.514264 0.694518 0.269226 13 1 0 1.371688 1.170054 1.218149 14 1 0 2.029003 1.284965 -0.465154 15 1 0 -0.137461 -1.081206 -1.444808 16 1 0 -0.105517 1.007240 -1.456829 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4483302 3.6187992 2.3531959 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 227.5017419409 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= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Diels Alder\gauss files\transitionguess6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999774 -0.001102 -0.002888 0.021014 Ang= -2.43 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=4724180. 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) = -231.602967295 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000401491 -0.000547690 -0.000164651 2 6 -0.000112757 -0.000637209 -0.000351854 3 6 0.000381514 0.000020876 -0.000028247 4 1 -0.000026620 -0.000124598 0.000057668 5 6 0.000400182 0.000629563 -0.000270117 6 1 -0.000453341 -0.000460765 0.000158738 7 1 0.000519805 0.000044652 -0.000134736 8 1 -0.000447790 0.000212200 -0.000020979 9 6 -0.000450358 0.000293884 0.001267711 10 1 -0.000042225 0.000377583 0.000209499 11 1 -0.000323329 -0.000122103 -0.000319496 12 6 0.000688914 0.000324040 -0.001183994 13 1 0.000089654 -0.000290878 0.000311306 14 1 0.000296482 0.000279973 -0.000212864 15 1 -0.000209487 0.000091380 0.000428514 16 1 0.000090847 -0.000090907 0.000253503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267711 RMS 0.000403404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001165985 RMS 0.000208798 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 10 11 12 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07198 0.00103 0.01242 0.01480 0.01868 Eigenvalues --- 0.02025 0.02475 0.02924 0.03292 0.04237 Eigenvalues --- 0.04268 0.04590 0.05297 0.05614 0.05827 Eigenvalues --- 0.06139 0.06313 0.06460 0.06685 0.07496 Eigenvalues --- 0.08200 0.10326 0.10370 0.13797 0.13958 Eigenvalues --- 0.16497 0.17913 0.20105 0.36167 0.36279 Eigenvalues --- 0.37699 0.37728 0.39193 0.39298 0.43639 Eigenvalues --- 0.43732 0.44228 0.44383 0.44935 0.45052 Eigenvalues --- 0.47506 0.70435 Eigenvectors required to have negative eigenvalues: R7 R3 D20 D42 R14 1 -0.62264 -0.55703 -0.16286 0.16079 0.15528 D40 D6 D21 D5 R5 1 -0.15065 0.14886 -0.14474 0.14257 0.10625 RFO step: Lambda0=8.562537985D-07 Lambda=-7.31323902D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06803954 RMS(Int)= 0.00255106 Iteration 2 RMS(Cart)= 0.00325060 RMS(Int)= 0.00081148 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00081148 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58988 -0.00020 0.00000 -0.00214 -0.00163 2.58825 R2 2.03008 0.00000 0.00000 0.00030 0.00030 2.03038 R3 4.16721 -0.00066 0.00000 -0.02570 -0.02588 4.14133 R4 2.02346 0.00002 0.00000 -0.00006 -0.00006 2.02340 R5 2.58930 0.00016 0.00000 -0.00164 -0.00144 2.58786 R6 2.03008 0.00006 0.00000 -0.00020 -0.00020 2.02988 R7 4.18631 -0.00020 0.00000 0.02255 0.02229 4.20860 R8 2.02370 -0.00008 0.00000 -0.00117 -0.00117 2.02254 R9 2.03033 -0.00003 0.00000 0.00021 0.00021 2.03054 R10 2.63404 0.00014 0.00000 0.00327 0.00394 2.63799 R11 2.03057 -0.00003 0.00000 0.00005 0.00005 2.03062 R12 2.02336 -0.00003 0.00000 -0.00027 -0.00027 2.02309 R13 2.02946 -0.00003 0.00000 -0.00052 -0.00052 2.02895 R14 2.60307 -0.00117 0.00000 -0.00965 -0.01033 2.59275 R15 2.02379 0.00000 0.00000 -0.00034 -0.00034 2.02344 R16 2.02906 -0.00008 0.00000 0.00009 0.00009 2.02915 A1 2.09839 -0.00006 0.00000 -0.00637 -0.00593 2.09246 A2 1.76305 -0.00017 0.00000 0.01633 0.01464 1.77770 A3 2.10545 0.00003 0.00000 0.00086 0.00071 2.10616 A4 1.80893 0.00007 0.00000 -0.00820 -0.00725 1.80169 A5 1.99986 0.00005 0.00000 0.00245 0.00235 2.00221 A6 1.50539 0.00008 0.00000 -0.00095 -0.00065 1.50474 A7 2.08881 0.00009 0.00000 0.01159 0.01224 2.10105 A8 1.78603 -0.00034 0.00000 -0.02803 -0.02942 1.75662 A9 2.11313 -0.00008 0.00000 -0.01096 -0.01139 2.10175 A10 1.80218 0.00026 0.00000 0.01359 0.01453 1.81671 A11 2.00081 0.00000 0.00000 0.00316 0.00304 2.00385 A12 1.49118 0.00008 0.00000 0.00542 0.00534 1.49652 A13 2.07775 -0.00015 0.00000 -0.00352 -0.00323 2.07452 A14 2.11685 0.00008 0.00000 0.00624 0.00559 2.12244 A15 2.06590 0.00004 0.00000 -0.00452 -0.00427 2.06162 A16 2.12275 -0.00001 0.00000 0.00040 -0.00064 2.12211 A17 2.07455 0.00004 0.00000 0.00027 0.00069 2.07524 A18 2.06501 -0.00008 0.00000 -0.00507 -0.00476 2.06025 A19 1.58092 -0.00004 0.00000 0.02058 0.02239 1.60331 A20 1.61018 -0.00014 0.00000 -0.02706 -0.02555 1.58463 A21 1.90715 0.00014 0.00000 -0.00848 -0.01233 1.89482 A22 2.01111 -0.00003 0.00000 -0.00231 -0.00237 2.00874 A23 2.09709 0.00001 0.00000 -0.00394 -0.00395 2.09314 A24 2.08456 0.00003 0.00000 0.01269 0.01304 2.09760 A25 1.89743 0.00031 0.00000 0.02577 0.02183 1.91925 A26 1.62589 -0.00021 0.00000 -0.04877 -0.04727 1.57861 A27 1.57289 -0.00014 0.00000 0.01360 0.01508 1.58797 A28 2.08958 0.00000 0.00000 0.00860 0.00904 2.09862 A29 2.09373 0.00002 0.00000 0.00436 0.00437 2.09811 A30 2.01050 -0.00002 0.00000 -0.01039 -0.01052 1.99998 D1 -0.09953 0.00001 0.00000 0.00197 0.00214 -0.09739 D2 -3.01018 0.00013 0.00000 0.01159 0.01216 -2.99802 D3 1.87360 -0.00005 0.00000 0.00052 0.00082 1.87442 D4 -1.03705 0.00007 0.00000 0.01014 0.01084 -1.02621 D5 -2.80089 -0.00005 0.00000 0.00938 0.00903 -2.79186 D6 0.57164 0.00007 0.00000 0.01900 0.01905 0.59069 D7 0.97246 -0.00017 0.00000 -0.12531 -0.12578 0.84668 D8 -1.17232 -0.00017 0.00000 -0.12063 -0.12071 -1.29304 D9 3.09952 -0.00013 0.00000 -0.10969 -0.10958 2.98994 D10 -3.12726 -0.00028 0.00000 -0.12863 -0.12901 3.02691 D11 1.01115 -0.00028 0.00000 -0.12396 -0.12395 0.88720 D12 -1.00020 -0.00025 0.00000 -0.11301 -0.11282 -1.11301 D13 -1.13059 -0.00021 0.00000 -0.12665 -0.12701 -1.25759 D14 3.00782 -0.00020 0.00000 -0.12197 -0.12194 2.88588 D15 0.99647 -0.00017 0.00000 -0.11102 -0.11081 0.88567 D16 2.98903 0.00001 0.00000 0.01760 0.01711 3.00614 D17 0.06927 0.00031 0.00000 0.04126 0.04110 0.11037 D18 1.01240 -0.00011 0.00000 0.01505 0.01432 1.02672 D19 -1.90736 0.00019 0.00000 0.03871 0.03831 -1.86905 D20 -0.59510 0.00003 0.00000 0.02835 0.02819 -0.56691 D21 2.76833 0.00033 0.00000 0.05201 0.05219 2.82052 D22 1.34605 -0.00015 0.00000 -0.12492 -0.12446 1.22158 D23 -2.92519 -0.00018 0.00000 -0.12704 -0.12688 -3.05207 D24 -0.79011 -0.00018 0.00000 -0.12731 -0.12658 -0.91669 D25 -0.83398 -0.00021 0.00000 -0.13136 -0.13122 -0.96520 D26 1.17796 -0.00024 0.00000 -0.13349 -0.13363 1.04433 D27 -2.97014 -0.00024 0.00000 -0.13376 -0.13333 -3.10347 D28 -2.82817 -0.00023 0.00000 -0.13607 -0.13596 -2.96414 D29 -0.81623 -0.00026 0.00000 -0.13820 -0.13838 -0.95461 D30 1.31886 -0.00026 0.00000 -0.13847 -0.13808 1.18078 D31 -0.01193 0.00004 0.00000 0.01383 0.01365 0.00172 D32 2.90899 -0.00025 0.00000 -0.00906 -0.00948 2.89951 D33 -2.92411 0.00018 0.00000 0.02327 0.02348 -2.90063 D34 -0.00318 -0.00010 0.00000 0.00038 0.00035 -0.00284 D35 -0.10120 0.00022 0.00000 0.14125 0.14166 0.04046 D36 1.73299 0.00017 0.00000 0.10186 0.10154 1.83453 D37 -1.87115 0.00018 0.00000 0.10542 0.10598 -1.76517 D38 -1.88923 0.00017 0.00000 0.12305 0.12381 -1.76541 D39 -0.05503 0.00012 0.00000 0.08366 0.08369 0.02865 D40 2.62401 0.00013 0.00000 0.08722 0.08813 2.71214 D41 1.71732 0.00016 0.00000 0.10803 0.10779 1.82511 D42 -2.73167 0.00011 0.00000 0.06864 0.06767 -2.66400 D43 -0.05263 0.00012 0.00000 0.07220 0.07211 0.01948 Item Value Threshold Converged? Maximum Force 0.001166 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.233291 0.001800 NO RMS Displacement 0.067973 0.001200 NO Predicted change in Energy=-5.090914D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.532071 0.384486 1.413459 2 6 0 0.561807 0.392664 -1.417471 3 6 0 -0.159089 1.320636 0.691069 4 1 0 -0.896217 1.921354 1.191428 5 6 0 -0.143653 1.325282 -0.704800 6 1 0 -0.871867 1.927750 -1.216081 7 1 0 0.462443 0.335951 -2.485529 8 1 0 0.397312 0.322818 2.477618 9 6 0 -0.382938 -1.486225 -0.684543 10 1 0 -1.297250 -1.267543 -1.196736 11 1 0 0.321274 -2.075131 -1.241361 12 6 0 -0.349674 -1.485687 0.687076 13 1 0 -1.241139 -1.293086 1.248077 14 1 0 0.391913 -2.059966 1.209812 15 1 0 1.474735 -0.009121 -1.029359 16 1 0 1.465704 -0.000202 1.057340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831098 0.000000 3 C 1.369645 2.413869 0.000000 4 H 2.109803 3.356945 1.074513 0.000000 5 C 2.414275 1.369434 1.395962 2.125402 0.000000 6 H 3.356663 2.110087 2.124585 2.407641 1.074556 7 H 3.899912 1.074168 3.383294 4.228412 2.125353 8 H 1.074428 3.899186 2.120608 2.425452 3.380142 9 C 2.956081 2.227094 3.133829 3.923559 2.821744 10 H 3.590088 2.502219 3.399690 4.004150 2.880196 11 H 3.625220 2.485735 3.936530 4.834525 3.473739 12 C 2.191496 2.964476 2.812791 3.487264 3.143455 13 H 2.446604 3.632837 2.883164 3.233389 3.445874 14 H 2.456921 3.598176 3.464270 4.184558 3.925872 15 H 2.647811 1.070281 2.719836 3.778895 2.122534 16 H 1.070737 2.663844 2.125729 3.047791 2.729849 6 7 8 9 10 6 H 0.000000 7 H 2.434277 0.000000 8 H 4.222562 4.963592 0.000000 9 C 3.489528 2.697878 3.725680 0.000000 10 H 3.223542 2.707157 4.347604 1.070574 0.000000 11 H 4.176994 2.716836 4.425692 1.073672 1.809366 12 C 3.942873 3.747442 2.652305 1.372023 2.119961 13 H 4.072127 4.415401 2.609107 2.123400 2.445590 14 H 4.835698 4.404650 2.699078 2.125595 3.045107 15 H 3.048422 1.806721 3.683737 2.398267 3.048859 16 H 3.788097 3.697493 1.806376 2.942771 3.784300 11 12 13 14 15 11 H 0.000000 12 C 2.125202 0.000000 13 H 3.041386 1.070760 0.000000 14 H 2.452238 1.073778 1.804558 0.000000 15 H 2.375671 2.907725 3.769782 3.223718 0.000000 16 H 3.301375 2.374733 3.005816 2.327853 2.086738 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 -0.375446 1.425976 -0.487796 2 6 0 -0.480263 -1.403142 -0.502821 3 6 0 -1.262826 0.736400 0.295128 4 1 0 -1.771566 1.257744 1.085040 5 6 0 -1.315194 -0.658556 0.287010 6 1 0 -1.860058 -1.148241 1.073141 7 1 0 -0.449501 -2.472339 -0.404288 8 1 0 -0.265664 2.487691 -0.364893 9 6 0 1.505352 -0.731947 0.250026 10 1 0 1.360413 -1.235079 1.183824 11 1 0 2.003698 -1.309271 -0.505698 12 6 0 1.546993 0.638868 0.210303 13 1 0 1.461305 1.207419 1.113595 14 1 0 2.062888 1.140923 -0.586436 15 1 0 -0.157175 -1.030142 -1.452550 16 1 0 -0.096043 1.055700 -1.452839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4354554 3.6388646 2.3595180 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 227.6863703003 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= 5.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Diels Alder\gauss files\transitionguess6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 0.000187 -0.000567 0.017834 Ang= 2.04 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=4724156. 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) = -231.603035721 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001329369 0.002329325 -0.000518649 2 6 0.000078771 0.001004677 0.001783813 3 6 -0.000202361 0.000373061 -0.000268237 4 1 0.000046012 0.000095723 0.000009317 5 6 -0.000765715 -0.000669711 -0.000307883 6 1 0.000505402 0.000497519 -0.000203203 7 1 -0.000640844 -0.000126121 0.000202633 8 1 0.000110880 -0.000141069 -0.000109918 9 6 0.000246451 -0.000255582 -0.002404098 10 1 -0.000124959 -0.000112159 -0.000157347 11 1 0.000577199 0.000430059 0.000312247 12 6 -0.001258938 -0.001335986 0.003919736 13 1 -0.000722257 -0.000439596 -0.000854808 14 1 0.000205001 -0.000874577 -0.001002683 15 1 0.000436156 -0.000657653 -0.000518407 16 1 0.000179831 -0.000117908 0.000117488 ------------------------------------------------------------------- Cartesian Forces: Max 0.003919736 RMS 0.000953356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002667314 RMS 0.000540485 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07179 0.00229 0.01244 0.01742 0.01891 Eigenvalues --- 0.02037 0.02473 0.03163 0.03341 0.04172 Eigenvalues --- 0.04373 0.04611 0.05399 0.05633 0.05962 Eigenvalues --- 0.06268 0.06434 0.06472 0.07125 0.07503 Eigenvalues --- 0.08418 0.10345 0.10404 0.13802 0.13890 Eigenvalues --- 0.16614 0.18333 0.20128 0.36197 0.36282 Eigenvalues --- 0.37700 0.37730 0.39197 0.39299 0.43729 Eigenvalues --- 0.43858 0.44230 0.44389 0.44974 0.45054 Eigenvalues --- 0.47917 0.70519 Eigenvectors required to have negative eigenvalues: R7 R3 D20 D42 R14 1 -0.62766 -0.54857 -0.16649 0.16575 0.15463 D40 D6 D21 D5 A12 1 -0.15334 0.15267 -0.14412 0.14109 0.10922 RFO step: Lambda0=8.433964573D-06 Lambda=-3.46360003D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01963196 RMS(Int)= 0.00021824 Iteration 2 RMS(Cart)= 0.00028780 RMS(Int)= 0.00006491 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58825 0.00025 0.00000 0.00060 0.00064 2.58890 R2 2.03038 -0.00011 0.00000 -0.00032 -0.00032 2.03006 R3 4.14133 0.00267 0.00000 0.03425 0.03423 4.17555 R4 2.02340 0.00016 0.00000 0.00025 0.00025 2.02365 R5 2.58786 -0.00067 0.00000 0.00099 0.00102 2.58887 R6 2.02988 -0.00014 0.00000 0.00017 0.00017 2.03006 R7 4.20860 -0.00015 0.00000 -0.03152 -0.03155 4.17705 R8 2.02254 0.00043 0.00000 0.00104 0.00104 2.02357 R9 2.03054 0.00003 0.00000 -0.00001 -0.00001 2.03053 R10 2.63799 -0.00068 0.00000 -0.00335 -0.00328 2.63470 R11 2.03062 0.00003 0.00000 -0.00010 -0.00010 2.03052 R12 2.02309 0.00016 0.00000 0.00038 0.00038 2.02347 R13 2.02895 -0.00002 0.00000 0.00022 0.00022 2.02916 R14 2.59275 0.00196 0.00000 0.00751 0.00744 2.60019 R15 2.02344 0.00007 0.00000 0.00006 0.00006 2.02351 R16 2.02915 0.00012 0.00000 0.00008 0.00008 2.02922 A1 2.09246 -0.00016 0.00000 0.00111 0.00117 2.09363 A2 1.77770 0.00096 0.00000 -0.00354 -0.00365 1.77405 A3 2.10616 0.00012 0.00000 0.00254 0.00248 2.10864 A4 1.80169 -0.00050 0.00000 0.00249 0.00252 1.80420 A5 2.00221 -0.00006 0.00000 -0.00112 -0.00113 2.00108 A6 1.50474 -0.00027 0.00000 -0.00488 -0.00481 1.49993 A7 2.10105 -0.00050 0.00000 -0.00670 -0.00659 2.09446 A8 1.75662 0.00121 0.00000 0.01629 0.01623 1.77285 A9 2.10175 0.00055 0.00000 0.00704 0.00692 2.10866 A10 1.81671 -0.00072 0.00000 -0.01084 -0.01080 1.80591 A11 2.00385 -0.00004 0.00000 -0.00293 -0.00294 2.00091 A12 1.49652 -0.00052 0.00000 0.00123 0.00116 1.49768 A13 2.07452 0.00023 0.00000 0.00090 0.00094 2.07546 A14 2.12244 -0.00037 0.00000 -0.00228 -0.00238 2.12006 A15 2.06162 0.00018 0.00000 0.00259 0.00264 2.06426 A16 2.12211 -0.00044 0.00000 -0.00200 -0.00213 2.11998 A17 2.07524 0.00013 0.00000 0.00054 0.00058 2.07582 A18 2.06025 0.00038 0.00000 0.00398 0.00401 2.06427 A19 1.60331 -0.00009 0.00000 -0.00189 -0.00179 1.60153 A20 1.58463 -0.00027 0.00000 0.00245 0.00257 1.58720 A21 1.89482 0.00025 0.00000 0.00933 0.00910 1.90392 A22 2.00874 0.00014 0.00000 0.00111 0.00109 2.00983 A23 2.09314 0.00002 0.00000 0.00157 0.00152 2.09466 A24 2.09760 -0.00011 0.00000 -0.00701 -0.00696 2.09063 A25 1.91925 -0.00165 0.00000 -0.01350 -0.01378 1.90547 A26 1.57861 0.00134 0.00000 0.02107 0.02116 1.59978 A27 1.58797 0.00107 0.00000 0.00266 0.00267 1.59063 A28 2.09862 -0.00026 0.00000 -0.00413 -0.00407 2.09455 A29 2.09811 -0.00054 0.00000 -0.00828 -0.00826 2.08984 A30 1.99998 0.00059 0.00000 0.00937 0.00927 2.00925 D1 -0.09739 -0.00004 0.00000 0.00504 0.00505 -0.09234 D2 -2.99802 -0.00020 0.00000 -0.00114 -0.00114 -2.99916 D3 1.87442 -0.00006 0.00000 0.00615 0.00613 1.88055 D4 -1.02621 -0.00022 0.00000 -0.00003 -0.00005 -1.02626 D5 -2.79186 0.00023 0.00000 -0.00117 -0.00121 -2.79307 D6 0.59069 0.00006 0.00000 -0.00735 -0.00739 0.58330 D7 0.84668 0.00022 0.00000 0.03114 0.03104 0.87772 D8 -1.29304 0.00032 0.00000 0.02971 0.02974 -1.26330 D9 2.98994 -0.00032 0.00000 0.01982 0.01977 3.00971 D10 3.02691 0.00024 0.00000 0.03189 0.03181 3.05873 D11 0.88720 0.00034 0.00000 0.03046 0.03051 0.91771 D12 -1.11301 -0.00030 0.00000 0.02057 0.02054 -1.09247 D13 -1.25759 0.00010 0.00000 0.02971 0.02963 -1.22796 D14 2.88588 0.00020 0.00000 0.02828 0.02833 2.91420 D15 0.88567 -0.00044 0.00000 0.01839 0.01836 0.90403 D16 3.00614 0.00004 0.00000 -0.00537 -0.00536 3.00078 D17 0.11037 -0.00034 0.00000 -0.01782 -0.01783 0.09255 D18 1.02672 0.00030 0.00000 -0.00052 -0.00049 1.02623 D19 -1.86905 -0.00009 0.00000 -0.01298 -0.01295 -1.88200 D20 -0.56691 0.00008 0.00000 -0.01302 -0.01304 -0.57994 D21 2.82052 -0.00031 0.00000 -0.02548 -0.02550 2.79501 D22 1.22158 -0.00018 0.00000 0.03296 0.03299 1.25458 D23 -3.05207 -0.00005 0.00000 0.03412 0.03413 -3.01794 D24 -0.91669 -0.00023 0.00000 0.02969 0.02978 -0.88691 D25 -0.96520 0.00014 0.00000 0.03763 0.03765 -0.92754 D26 1.04433 0.00026 0.00000 0.03879 0.03879 1.08313 D27 -3.10347 0.00009 0.00000 0.03436 0.03444 -3.06903 D28 -2.96414 0.00032 0.00000 0.04072 0.04074 -2.92340 D29 -0.95461 0.00045 0.00000 0.04188 0.04188 -0.91273 D30 1.18078 0.00027 0.00000 0.03745 0.03752 1.21830 D31 0.00172 -0.00001 0.00000 -0.00026 -0.00030 0.00142 D32 2.89951 0.00034 0.00000 0.01163 0.01163 2.91114 D33 -2.90063 -0.00018 0.00000 -0.00618 -0.00622 -2.90686 D34 -0.00284 0.00017 0.00000 0.00571 0.00570 0.00286 D35 0.04046 -0.00019 0.00000 -0.03525 -0.03518 0.00528 D36 1.83453 0.00025 0.00000 -0.01990 -0.01991 1.81462 D37 -1.76517 -0.00014 0.00000 -0.02511 -0.02509 -1.79026 D38 -1.76541 -0.00025 0.00000 -0.03991 -0.03983 -1.80524 D39 0.02865 0.00018 0.00000 -0.02457 -0.02456 0.00409 D40 2.71214 -0.00020 0.00000 -0.02977 -0.02974 2.68240 D41 1.82511 -0.00041 0.00000 -0.02924 -0.02923 1.79589 D42 -2.66400 0.00003 0.00000 -0.01390 -0.01396 -2.67797 D43 0.01948 -0.00036 0.00000 -0.01910 -0.01914 0.00034 Item Value Threshold Converged? Maximum Force 0.002667 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.072848 0.001800 NO RMS Displacement 0.019622 0.001200 NO Predicted change in Energy=-1.742699D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541639 0.391043 1.413013 2 6 0 0.547519 0.389136 -1.411533 3 6 0 -0.154096 1.328233 0.695735 4 1 0 -0.880543 1.936391 1.202672 5 6 0 -0.150552 1.327798 -0.698486 6 1 0 -0.872662 1.937709 -1.209491 7 1 0 0.431901 0.329156 -2.477869 8 1 0 0.418925 0.331326 2.478570 9 6 0 -0.367480 -1.488390 -0.687978 10 1 0 -1.274360 -1.290944 -1.221962 11 1 0 0.359823 -2.069709 -1.222876 12 6 0 -0.365110 -1.488984 0.687981 13 1 0 -1.271017 -1.295694 1.225170 14 1 0 0.364581 -2.070796 1.219144 15 1 0 1.469356 -0.008753 -1.039276 16 1 0 1.467506 -0.003546 1.047185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.824553 0.000000 3 C 1.369985 2.411378 0.000000 4 H 2.110674 3.356699 1.074508 0.000000 5 C 2.411444 1.369973 1.394225 2.125481 0.000000 6 H 3.357074 2.110880 2.125484 2.412176 1.074505 7 H 3.892921 1.074261 3.378358 4.225173 2.121966 8 H 1.074261 3.892657 2.121480 2.427502 3.378009 9 C 2.961913 2.210398 3.145403 3.945493 2.824550 10 H 3.615249 2.485528 3.434042 4.055815 2.897375 11 H 3.610576 2.473204 3.935884 4.844649 3.475416 12 C 2.209608 2.961112 2.825120 3.501967 3.146838 13 H 2.483161 3.619106 2.900484 3.255664 3.440727 14 H 2.475800 3.606272 3.477985 4.196207 3.936129 15 H 2.652209 1.070829 2.726425 3.785755 2.127583 16 H 1.070869 2.654406 2.127615 3.049732 2.727262 6 7 8 9 10 6 H 0.000000 7 H 2.428602 0.000000 8 H 4.224980 4.956456 0.000000 9 C 3.502190 2.673236 3.735884 0.000000 10 H 3.253570 2.667087 4.380972 1.070773 0.000000 11 H 4.192683 2.708275 4.412387 1.073787 1.810257 12 C 3.949713 3.736772 2.671039 1.375961 2.124579 13 H 4.067082 4.387774 2.659720 2.124534 2.447139 14 H 4.847386 4.408198 2.712803 2.124200 3.041923 15 H 3.050039 1.805560 3.687045 2.384681 3.034035 16 H 3.786482 3.689062 1.805692 2.929630 3.784740 11 12 13 14 15 11 H 0.000000 12 C 2.124651 0.000000 13 H 3.041655 1.070795 0.000000 14 H 2.442025 1.073819 1.809973 0.000000 15 H 2.347831 2.922288 3.780685 3.251616 0.000000 16 H 3.263306 2.386218 3.033288 2.349370 2.086468 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 -0.426583 1.413059 -0.493115 2 6 0 -0.429607 -1.411492 -0.494842 3 6 0 -1.292987 0.698311 0.291321 4 1 0 -1.827046 1.207264 1.072547 5 6 0 -1.295046 -0.695912 0.289878 6 1 0 -1.832839 -1.204902 1.068511 7 1 0 -0.360341 -2.477767 -0.383960 8 1 0 -0.353605 2.478681 -0.378396 9 6 0 1.528918 -0.689843 0.232661 10 1 0 1.419529 -1.222252 1.155228 11 1 0 2.036138 -1.226712 -0.546772 12 6 0 1.531400 0.686109 0.228145 13 1 0 1.427703 1.224862 1.147706 14 1 0 2.040521 1.215294 -0.555339 15 1 0 -0.122420 -1.041166 -1.451488 16 1 0 -0.124208 1.045301 -1.452325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4463458 3.6226506 2.3540854 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 227.5465432066 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= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Diels Alder\gauss files\transitionguess6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 -0.001024 0.000256 -0.015766 Ang= -1.81 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=4724156. 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) = -231.603207159 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080564 0.000037050 0.000042495 2 6 0.000103159 0.000000688 0.000052703 3 6 -0.000031006 -0.000064068 0.000293624 4 1 0.000035483 0.000006587 -0.000007257 5 6 0.000040121 0.000026324 -0.000310832 6 1 -0.000009848 -0.000077260 -0.000015647 7 1 -0.000059896 0.000028054 -0.000010159 8 1 0.000021692 0.000008405 0.000022903 9 6 0.000069922 0.000077410 0.000119064 10 1 -0.000049085 -0.000041014 0.000058606 11 1 -0.000005604 -0.000007416 0.000064849 12 6 -0.000114216 -0.000142376 -0.000145050 13 1 -0.000045661 0.000036812 -0.000086417 14 1 0.000051236 0.000070218 -0.000029151 15 1 -0.000015118 0.000070131 -0.000055632 16 1 -0.000071742 -0.000029548 0.000005899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310832 RMS 0.000085555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296198 RMS 0.000051591 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06969 0.00218 0.01315 0.01709 0.01963 Eigenvalues --- 0.02130 0.02374 0.03070 0.03344 0.04103 Eigenvalues --- 0.04348 0.04567 0.05434 0.05631 0.05985 Eigenvalues --- 0.06292 0.06446 0.06463 0.07097 0.07485 Eigenvalues --- 0.08421 0.10331 0.10407 0.13863 0.13923 Eigenvalues --- 0.16683 0.18363 0.20148 0.36201 0.36282 Eigenvalues --- 0.37701 0.37731 0.39198 0.39300 0.43730 Eigenvalues --- 0.43916 0.44237 0.44390 0.44985 0.45064 Eigenvalues --- 0.48247 0.70634 Eigenvectors required to have negative eigenvalues: R7 R3 D42 D20 D6 1 -0.61084 -0.56529 0.17428 -0.17253 0.15214 R14 D21 D40 D5 R1 1 0.15199 -0.15184 -0.14799 0.14233 0.10950 RFO step: Lambda0=1.109661760D-07 Lambda=-3.32823303D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00340893 RMS(Int)= 0.00000612 Iteration 2 RMS(Cart)= 0.00000764 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58890 -0.00002 0.00000 0.00009 0.00009 2.58899 R2 2.03006 0.00002 0.00000 0.00006 0.00006 2.03012 R3 4.17555 0.00003 0.00000 -0.00077 -0.00077 4.17478 R4 2.02365 -0.00005 0.00000 -0.00022 -0.00022 2.02343 R5 2.58887 -0.00009 0.00000 0.00002 0.00002 2.58890 R6 2.03006 0.00001 0.00000 0.00008 0.00008 2.03014 R7 4.17705 0.00005 0.00000 -0.00042 -0.00042 4.17663 R8 2.02357 -0.00006 0.00000 -0.00019 -0.00019 2.02338 R9 2.03053 -0.00002 0.00000 -0.00006 -0.00006 2.03046 R10 2.63470 0.00030 0.00000 0.00033 0.00033 2.63504 R11 2.03052 -0.00003 0.00000 -0.00007 -0.00007 2.03045 R12 2.02347 0.00000 0.00000 0.00003 0.00003 2.02350 R13 2.02916 -0.00003 0.00000 -0.00003 -0.00003 2.02913 R14 2.60019 -0.00020 0.00000 -0.00032 -0.00032 2.59987 R15 2.02351 0.00000 0.00000 -0.00001 -0.00001 2.02350 R16 2.02922 -0.00002 0.00000 -0.00011 -0.00011 2.02912 A1 2.09363 0.00000 0.00000 0.00010 0.00010 2.09373 A2 1.77405 -0.00008 0.00000 -0.00100 -0.00100 1.77304 A3 2.10864 0.00002 0.00000 0.00004 0.00004 2.10868 A4 1.80420 0.00006 0.00000 0.00102 0.00102 1.80523 A5 2.00108 -0.00001 0.00000 0.00008 0.00008 2.00116 A6 1.49993 -0.00002 0.00000 -0.00048 -0.00048 1.49944 A7 2.09446 -0.00001 0.00000 -0.00096 -0.00096 2.09351 A8 1.77285 -0.00008 0.00000 0.00033 0.00032 1.77317 A9 2.10866 0.00000 0.00000 0.00019 0.00019 2.10886 A10 1.80591 0.00003 0.00000 -0.00039 -0.00038 1.80552 A11 2.00091 0.00001 0.00000 0.00027 0.00027 2.00118 A12 1.49768 0.00007 0.00000 0.00142 0.00142 1.49910 A13 2.07546 -0.00002 0.00000 -0.00013 -0.00013 2.07533 A14 2.12006 0.00002 0.00000 0.00026 0.00026 2.12032 A15 2.06426 0.00000 0.00000 -0.00019 -0.00019 2.06407 A16 2.11998 0.00001 0.00000 0.00045 0.00045 2.12043 A17 2.07582 -0.00004 0.00000 -0.00045 -0.00045 2.07537 A18 2.06427 0.00003 0.00000 -0.00029 -0.00029 2.06398 A19 1.60153 0.00001 0.00000 -0.00087 -0.00087 1.60066 A20 1.58720 -0.00002 0.00000 0.00160 0.00161 1.58881 A21 1.90392 0.00007 0.00000 0.00104 0.00103 1.90495 A22 2.00983 0.00004 0.00000 0.00024 0.00024 2.01006 A23 2.09466 -0.00006 0.00000 -0.00034 -0.00034 2.09432 A24 2.09063 -0.00001 0.00000 -0.00066 -0.00066 2.08997 A25 1.90547 0.00005 0.00000 -0.00034 -0.00034 1.90513 A26 1.59978 0.00002 0.00000 0.00207 0.00207 1.60185 A27 1.59063 -0.00007 0.00000 -0.00247 -0.00247 1.58816 A28 2.09455 -0.00005 0.00000 -0.00059 -0.00059 2.09396 A29 2.08984 0.00000 0.00000 0.00010 0.00010 2.08994 A30 2.00925 0.00005 0.00000 0.00089 0.00089 2.01014 D1 -0.09234 0.00000 0.00000 -0.00091 -0.00091 -0.09325 D2 -2.99916 0.00001 0.00000 -0.00059 -0.00059 -2.99975 D3 1.88055 0.00002 0.00000 -0.00031 -0.00030 1.88025 D4 -1.02626 0.00003 0.00000 0.00001 0.00001 -1.02625 D5 -2.79307 -0.00005 0.00000 -0.00148 -0.00148 -2.79455 D6 0.58330 -0.00003 0.00000 -0.00116 -0.00116 0.58214 D7 0.87772 0.00001 0.00000 0.00561 0.00561 0.88332 D8 -1.26330 0.00004 0.00000 0.00545 0.00545 -1.25786 D9 3.00971 0.00000 0.00000 0.00459 0.00459 3.01429 D10 3.05873 0.00000 0.00000 0.00571 0.00570 3.06443 D11 0.91771 0.00004 0.00000 0.00555 0.00554 0.92325 D12 -1.09247 -0.00001 0.00000 0.00469 0.00469 -1.08778 D13 -1.22796 -0.00001 0.00000 0.00571 0.00570 -1.22226 D14 2.91420 0.00003 0.00000 0.00554 0.00554 2.91975 D15 0.90403 -0.00002 0.00000 0.00469 0.00469 0.90871 D16 3.00078 -0.00003 0.00000 -0.00143 -0.00143 2.99935 D17 0.09255 -0.00001 0.00000 0.00003 0.00003 0.09258 D18 1.02623 -0.00001 0.00000 -0.00073 -0.00073 1.02550 D19 -1.88200 0.00002 0.00000 0.00073 0.00073 -1.88127 D20 -0.57994 -0.00004 0.00000 -0.00266 -0.00266 -0.58260 D21 2.79501 -0.00002 0.00000 -0.00120 -0.00119 2.79382 D22 1.25458 -0.00003 0.00000 0.00592 0.00592 1.26050 D23 -3.01794 0.00001 0.00000 0.00620 0.00619 -3.01175 D24 -0.88691 0.00001 0.00000 0.00640 0.00640 -0.88052 D25 -0.92754 0.00001 0.00000 0.00700 0.00700 -0.92054 D26 1.08313 0.00005 0.00000 0.00728 0.00728 1.09040 D27 -3.06903 0.00004 0.00000 0.00748 0.00748 -3.06155 D28 -2.92340 -0.00002 0.00000 0.00641 0.00641 -2.91699 D29 -0.91273 0.00002 0.00000 0.00668 0.00668 -0.90605 D30 1.21830 0.00002 0.00000 0.00688 0.00688 1.22518 D31 0.00142 -0.00003 0.00000 -0.00154 -0.00154 -0.00012 D32 2.91114 -0.00007 0.00000 -0.00301 -0.00301 2.90813 D33 -2.90686 -0.00002 0.00000 -0.00123 -0.00123 -2.90808 D34 0.00286 -0.00005 0.00000 -0.00270 -0.00270 0.00016 D35 0.00528 -0.00003 0.00000 -0.00681 -0.00681 -0.00153 D36 1.81462 0.00000 0.00000 -0.00473 -0.00473 1.80988 D37 -1.79026 0.00003 0.00000 -0.00354 -0.00354 -1.79380 D38 -1.80524 -0.00006 0.00000 -0.00625 -0.00625 -1.81149 D39 0.00409 -0.00003 0.00000 -0.00417 -0.00417 -0.00008 D40 2.68240 -0.00001 0.00000 -0.00298 -0.00298 2.67942 D41 1.79589 0.00000 0.00000 -0.00444 -0.00444 1.79145 D42 -2.67797 0.00003 0.00000 -0.00236 -0.00236 -2.68033 D43 0.00034 0.00005 0.00000 -0.00117 -0.00117 -0.00083 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.010222 0.001800 NO RMS Displacement 0.003409 0.001200 NO Predicted change in Energy=-1.608171D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542906 0.389955 1.413166 2 6 0 0.546439 0.389783 -1.412421 3 6 0 -0.152713 1.327880 0.696647 4 1 0 -0.878113 1.936509 1.204449 5 6 0 -0.150990 1.327707 -0.697753 6 1 0 -0.875063 1.936352 -1.207410 7 1 0 0.427500 0.330243 -2.478458 8 1 0 0.421832 0.330658 2.478965 9 6 0 -0.364867 -1.488866 -0.687799 10 1 0 -1.270408 -1.294497 -1.225204 11 1 0 0.365232 -2.070483 -1.218516 12 6 0 -0.367759 -1.487643 0.687991 13 1 0 -1.275723 -1.292206 1.220900 14 1 0 0.359624 -2.068921 1.222774 15 1 0 1.470216 -0.006143 -1.043182 16 1 0 1.467318 -0.006350 1.045850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.825590 0.000000 3 C 1.370032 2.411848 0.000000 4 H 2.110613 3.357040 1.074475 0.000000 5 C 2.411815 1.369985 1.394402 2.125493 0.000000 6 H 3.356992 2.110586 2.125432 2.411861 1.074467 7 H 3.893793 1.074303 3.378346 4.224751 2.121437 8 H 1.074292 3.893830 2.121606 2.427551 3.378428 9 C 2.961093 2.210176 3.145752 3.946798 2.824699 10 H 3.617524 2.484508 3.437966 4.061589 2.899526 11 H 3.607087 2.474540 3.935097 4.844858 3.476403 12 C 2.209199 2.961793 2.823736 3.500286 3.145389 13 H 2.484762 3.617146 2.898421 3.253147 3.436598 14 H 2.473037 3.608931 3.475278 4.192350 3.935256 15 H 2.655267 1.070728 2.727732 3.786871 2.127625 16 H 1.070755 2.654814 2.127584 3.049737 2.727413 6 7 8 9 10 6 H 0.000000 7 H 2.427308 0.000000 8 H 4.224873 4.957426 0.000000 9 C 3.501773 2.672725 3.736035 0.000000 10 H 3.254996 2.663328 4.384709 1.070788 0.000000 11 H 4.194423 2.711977 4.409087 1.073771 1.810392 12 C 3.946345 3.736782 2.671565 1.375793 2.124239 13 H 4.059656 4.383898 2.664228 2.124022 2.446111 14 H 4.844839 4.411317 2.709219 2.124063 3.041272 15 H 3.049687 1.805666 3.690266 2.385853 3.033811 16 H 3.786558 3.689887 1.805667 2.925798 3.783141 11 12 13 14 15 11 H 0.000000 12 C 2.124087 0.000000 13 H 3.041250 1.070788 0.000000 14 H 2.441297 1.073762 1.810429 0.000000 15 H 2.348028 2.927448 3.784205 3.259298 0.000000 16 H 3.256163 2.385330 3.034526 2.347869 2.089034 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 -0.426438 1.412887 -0.494231 2 6 0 -0.429488 -1.412701 -0.493565 3 6 0 -1.293073 0.698415 0.290284 4 1 0 -1.827829 1.207922 1.070627 5 6 0 -1.294488 -0.695986 0.290624 6 1 0 -1.830425 -1.203937 1.071160 7 1 0 -0.359759 -2.478641 -0.379390 8 1 0 -0.354573 2.478782 -0.381075 9 6 0 1.529548 -0.688998 0.229835 10 1 0 1.423529 -1.224927 1.150774 11 1 0 2.036941 -1.221395 -0.552527 12 6 0 1.530013 0.686795 0.230788 13 1 0 1.424257 1.221183 1.152651 14 1 0 2.038417 1.219901 -0.550421 15 1 0 -0.124808 -1.045195 -1.451986 16 1 0 -0.122194 1.043837 -1.452226 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4448241 3.6241175 2.3542386 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 227.5496375693 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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Diels Alder\gauss files\transitionguess6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000047 -0.000033 -0.000207 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603208407 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003785 0.000082234 -0.000060813 2 6 -0.000001643 0.000076920 0.000013262 3 6 -0.000009367 -0.000030593 0.000099227 4 1 0.000015543 0.000017625 0.000006391 5 6 -0.000027184 -0.000018902 -0.000061200 6 1 -0.000002225 0.000002526 -0.000014715 7 1 0.000011155 -0.000025301 0.000009421 8 1 -0.000003516 -0.000009081 -0.000004692 9 6 0.000007458 0.000001066 -0.000059957 10 1 -0.000014811 -0.000012128 0.000023134 11 1 -0.000005052 0.000013171 -0.000011511 12 6 -0.000016514 -0.000059446 0.000008730 13 1 0.000000422 0.000002948 0.000013297 14 1 -0.000010483 -0.000001840 0.000013497 15 1 0.000030639 -0.000032046 0.000028505 16 1 0.000029362 -0.000007155 -0.000002576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099227 RMS 0.000031298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048114 RMS 0.000016016 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 13 14 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06932 0.00220 0.01448 0.01713 0.01911 Eigenvalues --- 0.02075 0.02388 0.03024 0.03352 0.04063 Eigenvalues --- 0.04335 0.04556 0.05441 0.05634 0.05988 Eigenvalues --- 0.06298 0.06427 0.06463 0.07103 0.07460 Eigenvalues --- 0.08404 0.10332 0.10398 0.13864 0.13917 Eigenvalues --- 0.16690 0.18398 0.20157 0.36214 0.36282 Eigenvalues --- 0.37701 0.37732 0.39199 0.39300 0.43730 Eigenvalues --- 0.43946 0.44242 0.44390 0.44992 0.45063 Eigenvalues --- 0.48490 0.70711 Eigenvectors required to have negative eigenvalues: R7 R3 D42 D20 D6 1 -0.60861 -0.56780 0.17517 -0.17358 0.15421 R14 D21 D40 D5 R1 1 0.15152 -0.14954 -0.14719 0.14014 0.11046 RFO step: Lambda0=2.156000184D-08 Lambda=-2.90016145D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058185 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58899 -0.00005 0.00000 -0.00002 -0.00002 2.58897 R2 2.03012 0.00000 0.00000 0.00000 0.00000 2.03011 R3 4.17478 0.00005 0.00000 0.00041 0.00041 4.17519 R4 2.02343 0.00003 0.00000 0.00008 0.00008 2.02351 R5 2.58890 -0.00001 0.00000 0.00006 0.00006 2.58896 R6 2.03014 -0.00001 0.00000 -0.00003 -0.00003 2.03011 R7 4.17663 0.00001 0.00000 -0.00087 -0.00087 4.17575 R8 2.02338 0.00005 0.00000 0.00011 0.00011 2.02349 R9 2.03046 0.00000 0.00000 0.00000 0.00000 2.03046 R10 2.63504 0.00004 0.00000 0.00002 0.00002 2.63505 R11 2.03045 0.00001 0.00000 0.00001 0.00001 2.03046 R12 2.02350 0.00000 0.00000 0.00001 0.00001 2.02351 R13 2.02913 0.00000 0.00000 -0.00001 -0.00001 2.02913 R14 2.59987 0.00003 0.00000 0.00016 0.00016 2.60004 R15 2.02350 0.00001 0.00000 0.00001 0.00001 2.02350 R16 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 A1 2.09373 -0.00001 0.00000 0.00003 0.00003 2.09376 A2 1.77304 0.00003 0.00000 0.00010 0.00010 1.77314 A3 2.10868 0.00001 0.00000 0.00006 0.00006 2.10874 A4 1.80523 -0.00002 0.00000 -0.00015 -0.00015 1.80507 A5 2.00116 0.00000 0.00000 -0.00009 -0.00009 2.00107 A6 1.49944 -0.00001 0.00000 0.00007 0.00007 1.49951 A7 2.09351 0.00000 0.00000 0.00022 0.00022 2.09372 A8 1.77317 0.00003 0.00000 0.00008 0.00008 1.77325 A9 2.10886 0.00001 0.00000 -0.00007 -0.00007 2.10879 A10 1.80552 -0.00003 0.00000 -0.00025 -0.00025 1.80527 A11 2.00118 0.00000 0.00000 -0.00011 -0.00011 2.00108 A12 1.49910 -0.00001 0.00000 0.00002 0.00002 1.49912 A13 2.07533 0.00001 0.00000 0.00013 0.00013 2.07547 A14 2.12032 -0.00003 0.00000 -0.00025 -0.00025 2.12007 A15 2.06407 0.00002 0.00000 0.00022 0.00022 2.06429 A16 2.12043 -0.00002 0.00000 -0.00030 -0.00030 2.12013 A17 2.07537 0.00000 0.00000 0.00011 0.00011 2.07548 A18 2.06398 0.00002 0.00000 0.00027 0.00027 2.06425 A19 1.60066 0.00002 0.00000 0.00058 0.00058 1.60123 A20 1.58881 -0.00001 0.00000 -0.00024 -0.00024 1.58857 A21 1.90495 -0.00001 0.00000 -0.00015 -0.00015 1.90480 A22 2.01006 0.00000 0.00000 -0.00004 -0.00004 2.01002 A23 2.09432 0.00000 0.00000 -0.00018 -0.00018 2.09415 A24 2.08997 0.00000 0.00000 0.00014 0.00014 2.09011 A25 1.90513 -0.00002 0.00000 -0.00015 -0.00015 1.90498 A26 1.60185 0.00001 0.00000 -0.00030 -0.00030 1.60155 A27 1.58816 0.00001 0.00000 0.00035 0.00035 1.58851 A28 2.09396 0.00001 0.00000 0.00006 0.00006 2.09402 A29 2.08994 0.00000 0.00000 0.00011 0.00011 2.09005 A30 2.01014 -0.00001 0.00000 -0.00013 -0.00013 2.01001 D1 -0.09325 0.00001 0.00000 0.00062 0.00062 -0.09263 D2 -2.99975 0.00000 0.00000 0.00005 0.00005 -2.99969 D3 1.88025 0.00000 0.00000 0.00051 0.00051 1.88076 D4 -1.02625 -0.00001 0.00000 -0.00006 -0.00006 -1.02631 D5 -2.79455 0.00002 0.00000 0.00066 0.00066 -2.79389 D6 0.58214 0.00000 0.00000 0.00009 0.00009 0.58223 D7 0.88332 0.00002 0.00000 -0.00056 -0.00056 0.88276 D8 -1.25786 0.00001 0.00000 -0.00045 -0.00045 -1.25831 D9 3.01429 0.00002 0.00000 -0.00033 -0.00033 3.01397 D10 3.06443 0.00001 0.00000 -0.00055 -0.00055 3.06388 D11 0.92325 0.00000 0.00000 -0.00045 -0.00045 0.92280 D12 -1.08778 0.00001 0.00000 -0.00032 -0.00032 -1.08811 D13 -1.22226 0.00001 0.00000 -0.00064 -0.00064 -1.22290 D14 2.91975 -0.00001 0.00000 -0.00053 -0.00053 2.91921 D15 0.90871 0.00000 0.00000 -0.00041 -0.00041 0.90831 D16 2.99935 0.00000 0.00000 0.00038 0.00038 2.99972 D17 0.09258 -0.00001 0.00000 -0.00006 -0.00006 0.09253 D18 1.02550 0.00002 0.00000 0.00052 0.00052 1.02602 D19 -1.88127 0.00001 0.00000 0.00009 0.00009 -1.88117 D20 -0.58260 0.00002 0.00000 0.00046 0.00046 -0.58214 D21 2.79382 0.00001 0.00000 0.00003 0.00003 2.79385 D22 1.26050 -0.00002 0.00000 -0.00125 -0.00125 1.25925 D23 -3.01175 -0.00002 0.00000 -0.00128 -0.00128 -3.01303 D24 -0.88052 -0.00002 0.00000 -0.00127 -0.00127 -0.88179 D25 -0.92054 -0.00002 0.00000 -0.00143 -0.00143 -0.92197 D26 1.09040 -0.00001 0.00000 -0.00146 -0.00146 1.08895 D27 -3.06155 -0.00002 0.00000 -0.00144 -0.00144 -3.06300 D28 -2.91699 -0.00001 0.00000 -0.00131 -0.00131 -2.91830 D29 -0.90605 -0.00001 0.00000 -0.00134 -0.00134 -0.90739 D30 1.22518 -0.00001 0.00000 -0.00133 -0.00133 1.22385 D31 -0.00012 0.00000 0.00000 0.00015 0.00015 0.00003 D32 2.90813 0.00001 0.00000 0.00056 0.00056 2.90868 D33 -2.90808 -0.00001 0.00000 -0.00040 -0.00040 -2.90849 D34 0.00016 0.00000 0.00000 0.00001 0.00001 0.00017 D35 -0.00153 0.00001 0.00000 0.00100 0.00100 -0.00052 D36 1.80988 0.00001 0.00000 0.00055 0.00055 1.81044 D37 -1.79380 0.00001 0.00000 0.00061 0.00061 -1.79319 D38 -1.81149 -0.00001 0.00000 0.00047 0.00047 -1.81102 D39 -0.00008 -0.00001 0.00000 0.00002 0.00002 -0.00007 D40 2.67942 0.00000 0.00000 0.00007 0.00007 2.67949 D41 1.79145 -0.00001 0.00000 0.00067 0.00067 1.79212 D42 -2.68033 -0.00001 0.00000 0.00022 0.00022 -2.68011 D43 -0.00083 0.00000 0.00000 0.00027 0.00027 -0.00055 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002200 0.001800 NO RMS Displacement 0.000582 0.001200 YES Predicted change in Energy=-1.342276D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542805 0.390195 1.413008 2 6 0 0.546576 0.389520 -1.411957 3 6 0 -0.153081 1.327983 0.696587 4 1 0 -0.878283 1.936806 1.204439 5 6 0 -0.151193 1.327643 -0.697821 6 1 0 -0.874926 1.936351 -1.207896 7 1 0 0.428379 0.329630 -2.478043 8 1 0 0.421760 0.330730 2.478799 9 6 0 -0.365198 -1.488621 -0.688019 10 1 0 -1.271100 -1.294064 -1.224758 11 1 0 0.364482 -2.070135 -1.219418 12 6 0 -0.367425 -1.487878 0.687859 13 1 0 -1.275111 -1.292671 1.221332 14 1 0 0.360230 -2.069237 1.222190 15 1 0 1.470119 -0.006454 -1.042018 16 1 0 1.467396 -0.005821 1.045715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.824968 0.000000 3 C 1.370023 2.411678 0.000000 4 H 2.110687 3.357059 1.074475 0.000000 5 C 2.411647 1.370016 1.394410 2.125638 0.000000 6 H 3.357037 2.110686 2.125612 2.412337 1.074472 7 H 3.893204 1.074288 3.378325 4.225051 2.121584 8 H 1.074289 3.893201 2.121611 2.427670 3.378317 9 C 2.961205 2.209713 3.145693 3.946923 2.824400 10 H 3.617290 2.484642 3.437537 4.061260 2.899173 11 H 3.607588 2.473890 3.935245 4.845114 3.476044 12 C 2.209415 2.961292 2.824020 3.500899 3.145477 13 H 2.484672 3.616976 2.898643 3.253810 3.436915 14 H 2.473570 3.608178 3.475751 4.193162 3.935326 15 H 2.654128 1.070786 2.727315 3.786532 2.127660 16 H 1.070795 2.654121 2.127644 3.049788 2.727247 6 7 8 9 10 6 H 0.000000 7 H 2.427639 0.000000 8 H 4.225059 4.956846 0.000000 9 C 3.501503 2.672075 3.736051 0.000000 10 H 3.254662 2.663707 4.384297 1.070793 0.000000 11 H 4.193828 2.710552 4.409562 1.073768 1.810371 12 C 3.946744 3.736251 2.671631 1.375880 2.124217 13 H 4.060526 4.383960 2.663836 2.124137 2.446093 14 H 4.845169 4.410321 2.709740 2.124208 3.041329 15 H 3.049794 1.805642 3.689024 2.385482 3.034076 16 H 3.786458 3.689031 1.805645 2.926248 3.783382 11 12 13 14 15 11 H 0.000000 12 C 2.124245 0.000000 13 H 3.041377 1.070791 0.000000 14 H 2.441612 1.073764 1.810358 0.000000 15 H 2.347911 2.926373 3.783304 3.257847 0.000000 16 H 3.257090 2.385607 3.034496 2.348328 2.087734 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 -0.427695 1.412452 -0.494123 2 6 0 -0.428148 -1.412515 -0.493888 3 6 0 -1.293686 0.697389 0.290546 4 1 0 -1.829093 1.206505 1.070698 5 6 0 -1.293906 -0.697021 0.290635 6 1 0 -1.829613 -1.205832 1.070775 7 1 0 -0.357351 -2.478458 -0.380533 8 1 0 -0.356474 2.478387 -0.380952 9 6 0 1.529834 -0.688063 0.230205 10 1 0 1.424000 -1.223451 1.151485 11 1 0 2.037619 -1.220720 -0.551721 12 6 0 1.529680 0.687818 0.230518 13 1 0 1.423658 1.222642 1.152102 14 1 0 2.037793 1.220891 -0.550905 15 1 0 -0.123605 -1.044032 -1.452041 16 1 0 -0.123410 1.043702 -1.452265 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455205 3.6239934 2.3545004 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 227.5539845767 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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Diels Alder\gauss files\transitionguess6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000036 0.000014 -0.000375 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603208551 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001498 0.000000307 -0.000006115 2 6 0.000006857 0.000004734 0.000008413 3 6 0.000005841 -0.000001916 0.000038287 4 1 0.000001738 -0.000002529 -0.000002647 5 6 0.000003017 0.000004405 -0.000037843 6 1 -0.000004083 -0.000008433 -0.000001771 7 1 0.000000258 -0.000001714 -0.000000898 8 1 0.000000857 0.000004490 0.000000587 9 6 0.000010773 0.000026134 -0.000011322 10 1 -0.000008544 -0.000006274 0.000014135 11 1 -0.000007451 -0.000005682 0.000005240 12 6 -0.000000469 -0.000014533 -0.000004102 13 1 -0.000008150 -0.000005163 -0.000004439 14 1 0.000002852 0.000003474 0.000001384 15 1 0.000000391 0.000004662 -0.000001272 16 1 -0.000005384 -0.000001963 0.000002363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038287 RMS 0.000010264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031172 RMS 0.000005103 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 13 14 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06901 0.00119 0.01447 0.01757 0.01866 Eigenvalues --- 0.02106 0.02382 0.02987 0.03346 0.04045 Eigenvalues --- 0.04325 0.04523 0.05429 0.05637 0.05995 Eigenvalues --- 0.06294 0.06364 0.06472 0.07106 0.07454 Eigenvalues --- 0.08385 0.10334 0.10385 0.13875 0.13919 Eigenvalues --- 0.16688 0.18434 0.20165 0.36225 0.36282 Eigenvalues --- 0.37701 0.37732 0.39200 0.39300 0.43730 Eigenvalues --- 0.43963 0.44245 0.44389 0.44995 0.45063 Eigenvalues --- 0.48617 0.70739 Eigenvectors required to have negative eigenvalues: R7 R3 D42 D20 D6 1 -0.60487 -0.57060 0.17649 -0.17457 0.15507 R14 D21 D40 D5 R1 1 0.15113 -0.15070 -0.14905 0.13977 0.11084 RFO step: Lambda0=1.696305249D-10 Lambda=-5.55581527D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059989 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58897 -0.00001 0.00000 -0.00002 -0.00002 2.58894 R2 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R3 4.17519 0.00000 0.00000 0.00039 0.00039 4.17558 R4 2.02351 0.00000 0.00000 -0.00003 -0.00003 2.02348 R5 2.58896 -0.00001 0.00000 -0.00003 -0.00003 2.58893 R6 2.03011 0.00000 0.00000 0.00001 0.00001 2.03012 R7 4.17575 0.00000 0.00000 -0.00023 -0.00023 4.17552 R8 2.02349 0.00000 0.00000 -0.00002 -0.00002 2.02347 R9 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R10 2.63505 0.00003 0.00000 0.00006 0.00006 2.63511 R11 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R12 2.02351 0.00000 0.00000 0.00001 0.00001 2.02351 R13 2.02913 0.00000 0.00000 -0.00001 -0.00001 2.02912 R14 2.60004 -0.00001 0.00000 -0.00004 -0.00004 2.60000 R15 2.02350 0.00000 0.00000 0.00001 0.00001 2.02351 R16 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 A1 2.09376 0.00000 0.00000 -0.00005 -0.00005 2.09370 A2 1.77314 0.00000 0.00000 0.00008 0.00008 1.77322 A3 2.10874 0.00000 0.00000 0.00005 0.00005 2.10879 A4 1.80507 0.00000 0.00000 0.00012 0.00012 1.80519 A5 2.00107 0.00000 0.00000 0.00002 0.00002 2.00109 A6 1.49951 0.00000 0.00000 -0.00025 -0.00025 1.49927 A7 2.09372 0.00000 0.00000 0.00003 0.00003 2.09376 A8 1.77325 -0.00001 0.00000 -0.00020 -0.00020 1.77305 A9 2.10879 0.00000 0.00000 -0.00001 -0.00001 2.10877 A10 1.80527 0.00000 0.00000 -0.00007 -0.00007 1.80520 A11 2.00108 0.00000 0.00000 -0.00002 -0.00002 2.00105 A12 1.49912 0.00001 0.00000 0.00030 0.00030 1.49942 A13 2.07547 0.00000 0.00000 -0.00004 -0.00004 2.07543 A14 2.12007 0.00000 0.00000 0.00008 0.00008 2.12015 A15 2.06429 0.00000 0.00000 -0.00007 -0.00007 2.06421 A16 2.12013 0.00000 0.00000 -0.00004 -0.00004 2.12009 A17 2.07548 0.00000 0.00000 0.00000 0.00000 2.07548 A18 2.06425 0.00000 0.00000 -0.00002 -0.00002 2.06423 A19 1.60123 0.00001 0.00000 0.00044 0.00044 1.60167 A20 1.58857 0.00000 0.00000 -0.00017 -0.00017 1.58840 A21 1.90480 0.00001 0.00000 0.00006 0.00006 1.90486 A22 2.01002 0.00001 0.00000 0.00002 0.00002 2.01004 A23 2.09415 -0.00001 0.00000 -0.00018 -0.00018 2.09397 A24 2.09011 0.00000 0.00000 0.00002 0.00002 2.09013 A25 1.90498 0.00000 0.00000 -0.00003 -0.00003 1.90495 A26 1.60155 0.00001 0.00000 -0.00013 -0.00013 1.60142 A27 1.58851 0.00000 0.00000 0.00017 0.00017 1.58868 A28 2.09402 -0.00001 0.00000 -0.00003 -0.00003 2.09399 A29 2.09005 0.00000 0.00000 -0.00001 -0.00001 2.09005 A30 2.01001 0.00000 0.00000 0.00004 0.00004 2.01005 D1 -0.09263 0.00000 0.00000 -0.00016 -0.00016 -0.09279 D2 -2.99969 0.00000 0.00000 0.00000 0.00000 -2.99969 D3 1.88076 0.00000 0.00000 0.00002 0.00002 1.88077 D4 -1.02631 0.00000 0.00000 0.00018 0.00018 -1.02613 D5 -2.79389 0.00000 0.00000 -0.00022 -0.00022 -2.79410 D6 0.58223 0.00000 0.00000 -0.00005 -0.00005 0.58218 D7 0.88276 0.00000 0.00000 -0.00116 -0.00116 0.88160 D8 -1.25831 0.00000 0.00000 -0.00107 -0.00107 -1.25938 D9 3.01397 0.00000 0.00000 -0.00111 -0.00111 3.01286 D10 3.06388 0.00000 0.00000 -0.00114 -0.00114 3.06274 D11 0.92280 0.00000 0.00000 -0.00104 -0.00104 0.92176 D12 -1.08811 0.00000 0.00000 -0.00108 -0.00108 -1.08919 D13 -1.22290 0.00000 0.00000 -0.00117 -0.00117 -1.22407 D14 2.91921 0.00000 0.00000 -0.00107 -0.00107 2.91814 D15 0.90831 0.00000 0.00000 -0.00111 -0.00111 0.90719 D16 2.99972 0.00000 0.00000 0.00000 0.00000 2.99973 D17 0.09253 0.00000 0.00000 0.00028 0.00028 0.09280 D18 1.02602 0.00000 0.00000 0.00022 0.00022 1.02624 D19 -1.88117 0.00000 0.00000 0.00049 0.00049 -1.88069 D20 -0.58214 0.00000 0.00000 -0.00002 -0.00002 -0.58215 D21 2.79385 0.00000 0.00000 0.00025 0.00025 2.79411 D22 1.25925 -0.00001 0.00000 -0.00116 -0.00116 1.25808 D23 -3.01303 0.00000 0.00000 -0.00113 -0.00113 -3.01416 D24 -0.88179 0.00000 0.00000 -0.00117 -0.00117 -0.88296 D25 -0.92197 0.00000 0.00000 -0.00108 -0.00108 -0.92305 D26 1.08895 0.00000 0.00000 -0.00105 -0.00105 1.08789 D27 -3.06300 0.00000 0.00000 -0.00109 -0.00109 -3.06409 D28 -2.91830 -0.00001 0.00000 -0.00112 -0.00112 -2.91943 D29 -0.90739 0.00000 0.00000 -0.00110 -0.00110 -0.90849 D30 1.22385 0.00000 0.00000 -0.00113 -0.00113 1.22272 D31 0.00003 0.00000 0.00000 0.00010 0.00010 0.00013 D32 2.90868 -0.00001 0.00000 -0.00016 -0.00016 2.90852 D33 -2.90849 0.00000 0.00000 0.00026 0.00026 -2.90822 D34 0.00017 -0.00001 0.00000 -0.00001 -0.00001 0.00016 D35 -0.00052 0.00000 0.00000 0.00128 0.00128 0.00076 D36 1.81044 0.00000 0.00000 0.00108 0.00108 1.81152 D37 -1.79319 0.00000 0.00000 0.00109 0.00109 -1.79210 D38 -1.81102 -0.00001 0.00000 0.00077 0.00077 -1.81025 D39 -0.00007 0.00000 0.00000 0.00058 0.00058 0.00051 D40 2.67949 -0.00001 0.00000 0.00059 0.00059 2.68008 D41 1.79212 0.00000 0.00000 0.00112 0.00112 1.79324 D42 -2.68011 0.00001 0.00000 0.00093 0.00093 -2.67918 D43 -0.00055 0.00001 0.00000 0.00093 0.00093 0.00038 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002008 0.001800 NO RMS Displacement 0.000600 0.001200 YES Predicted change in Energy=-2.768937D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542602 0.390399 1.413176 2 6 0 0.546918 0.389390 -1.411857 3 6 0 -0.153155 1.328038 0.696457 4 1 0 -0.878622 1.936755 1.204041 5 6 0 -0.150973 1.327600 -0.697983 6 1 0 -0.874745 1.936111 -1.208229 7 1 0 0.428989 0.329374 -2.477970 8 1 0 0.421248 0.331112 2.478940 9 6 0 -0.365629 -1.488289 -0.688062 10 1 0 -1.271915 -1.293331 -1.224013 11 1 0 0.363420 -2.069956 -1.220152 12 6 0 -0.367032 -1.488115 0.687798 13 1 0 -1.274497 -1.293490 1.221870 14 1 0 0.361186 -2.069397 1.221449 15 1 0 1.470357 -0.006558 -1.041665 16 1 0 1.467278 -0.005664 1.046200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.825037 0.000000 3 C 1.370010 2.411670 0.000000 4 H 2.110647 3.356997 1.074468 0.000000 5 C 2.411718 1.370003 1.394442 2.125615 0.000000 6 H 3.357061 2.110672 2.125624 2.412273 1.074469 7 H 3.893283 1.074293 3.378344 4.225012 2.121595 8 H 1.074288 3.893263 2.121567 2.427575 3.378352 9 C 2.961344 2.209592 3.145431 3.946409 2.824076 10 H 3.616931 2.484952 3.436773 4.059998 2.898707 11 H 3.608306 2.473621 3.935302 4.844906 3.475722 12 C 2.209621 2.961230 2.824276 3.501138 3.145683 13 H 2.484740 3.617479 2.899289 3.254462 3.437768 14 H 2.473918 3.607551 3.476021 4.193648 3.935240 15 H 2.654157 1.070774 2.727270 3.786471 2.127629 16 H 1.070777 2.654276 2.127648 3.049780 2.727362 6 7 8 9 10 6 H 0.000000 7 H 2.427667 0.000000 8 H 4.225025 4.956917 0.000000 9 C 3.500898 2.671907 3.736215 0.000000 10 H 3.253812 2.664330 4.383775 1.070797 0.000000 11 H 4.193061 2.709832 4.410415 1.073764 1.810381 12 C 3.946899 3.736175 2.671921 1.375862 2.124094 13 H 4.061466 4.384560 2.663665 2.124106 2.445884 14 H 4.845096 4.409580 2.710597 2.124189 3.041312 15 H 3.049788 1.805622 3.689080 2.385667 3.034649 16 H 3.786557 3.689183 1.805642 2.926669 3.783535 11 12 13 14 15 11 H 0.000000 12 C 2.124235 0.000000 13 H 3.041240 1.070796 0.000000 14 H 2.441602 1.073766 1.810384 0.000000 15 H 2.348356 2.926099 3.783385 3.256877 0.000000 16 H 3.258244 2.385541 3.034252 2.348008 2.087868 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 -0.427867 1.412630 -0.493881 2 6 0 -0.428070 -1.412407 -0.494167 3 6 0 -1.293689 0.697293 0.290704 4 1 0 -1.828918 1.206162 1.071130 5 6 0 -1.293855 -0.697148 0.290517 6 1 0 -1.829327 -1.206112 1.070715 7 1 0 -0.357181 -2.478376 -0.381076 8 1 0 -0.356774 2.478541 -0.380409 9 6 0 1.529572 -0.688104 0.230624 10 1 0 1.423418 -1.222686 1.152340 11 1 0 2.037523 -1.221472 -0.550703 12 6 0 1.529919 0.687757 0.230036 13 1 0 1.424511 1.223198 1.151337 14 1 0 2.037866 1.220129 -0.551976 15 1 0 -0.123590 -1.043692 -1.452237 16 1 0 -0.123597 1.044176 -1.452122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4453590 3.6240099 2.3544977 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 227.5532479125 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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Diels Alder\gauss files\transitionguess6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 -0.000017 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603208553 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003061 0.000015728 -0.000009313 2 6 -0.000001471 0.000011751 -0.000007326 3 6 -0.000004188 -0.000007575 0.000021260 4 1 0.000003988 0.000007876 0.000003138 5 6 -0.000005341 -0.000006645 -0.000007522 6 1 0.000001067 0.000000667 -0.000003801 7 1 -0.000003269 0.000000141 0.000002212 8 1 0.000000587 -0.000004527 0.000000229 9 6 0.000005230 -0.000006769 -0.000008660 10 1 0.000000328 -0.000001515 -0.000001241 11 1 0.000003015 0.000005670 0.000000204 12 6 -0.000009928 -0.000017434 0.000004028 13 1 0.000002055 0.000009084 0.000001145 14 1 -0.000002574 0.000001954 0.000003525 15 1 0.000006688 -0.000007743 0.000005096 16 1 0.000006874 -0.000000664 -0.000002974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021260 RMS 0.000006838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011968 RMS 0.000003341 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 13 14 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06867 0.00239 0.01429 0.01706 0.01857 Eigenvalues --- 0.02163 0.02365 0.02947 0.03334 0.04037 Eigenvalues --- 0.04321 0.04465 0.05420 0.05641 0.05997 Eigenvalues --- 0.06287 0.06340 0.06478 0.07106 0.07434 Eigenvalues --- 0.08376 0.10330 0.10340 0.13879 0.13916 Eigenvalues --- 0.16670 0.18454 0.20176 0.36231 0.36281 Eigenvalues --- 0.37701 0.37732 0.39202 0.39301 0.43730 Eigenvalues --- 0.43948 0.44248 0.44388 0.44985 0.45058 Eigenvalues --- 0.48689 0.70677 Eigenvectors required to have negative eigenvalues: R7 R3 D20 D42 D6 1 -0.60110 -0.57445 -0.17427 0.17382 0.15637 D40 D21 R14 D5 R1 1 -0.15215 -0.15162 0.15140 0.13982 0.11107 RFO step: Lambda0=9.235051265D-10 Lambda=-3.09185882D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032836 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58894 -0.00001 0.00000 0.00001 0.00001 2.58895 R2 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R3 4.17558 0.00001 0.00000 -0.00011 -0.00011 4.17546 R4 2.02348 0.00001 0.00000 0.00002 0.00002 2.02350 R5 2.58893 0.00000 0.00000 0.00002 0.00002 2.58895 R6 2.03012 0.00000 0.00000 -0.00001 -0.00001 2.03011 R7 4.17552 0.00000 0.00000 -0.00004 -0.00004 4.17549 R8 2.02347 0.00001 0.00000 0.00002 0.00002 2.02349 R9 2.03045 0.00000 0.00000 0.00001 0.00001 2.03046 R10 2.63511 0.00001 0.00000 0.00000 0.00000 2.63511 R11 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R12 2.02351 0.00000 0.00000 0.00000 0.00000 2.02351 R13 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R14 2.60000 0.00001 0.00000 0.00003 0.00003 2.60003 R15 2.02351 0.00000 0.00000 0.00000 0.00000 2.02351 R16 2.02912 0.00000 0.00000 -0.00001 -0.00001 2.02912 A1 2.09370 0.00000 0.00000 0.00003 0.00003 2.09374 A2 1.77322 0.00001 0.00000 -0.00005 -0.00005 1.77317 A3 2.10879 0.00000 0.00000 -0.00001 -0.00001 2.10877 A4 1.80519 0.00000 0.00000 -0.00003 -0.00003 1.80516 A5 2.00109 0.00000 0.00000 -0.00002 -0.00002 2.00107 A6 1.49927 0.00000 0.00000 0.00009 0.00009 1.49936 A7 2.09376 0.00000 0.00000 -0.00002 -0.00002 2.09374 A8 1.77305 0.00000 0.00000 0.00011 0.00011 1.77316 A9 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A10 1.80520 0.00000 0.00000 -0.00002 -0.00002 1.80518 A11 2.00105 0.00000 0.00000 0.00001 0.00001 2.00107 A12 1.49942 0.00000 0.00000 -0.00008 -0.00008 1.49934 A13 2.07543 0.00000 0.00000 0.00004 0.00004 2.07547 A14 2.12015 -0.00001 0.00000 -0.00006 -0.00006 2.12009 A15 2.06421 0.00000 0.00000 0.00006 0.00006 2.06427 A16 2.12009 0.00000 0.00000 -0.00001 -0.00001 2.12008 A17 2.07548 0.00000 0.00000 -0.00001 -0.00001 2.07548 A18 2.06423 0.00000 0.00000 0.00004 0.00004 2.06426 A19 1.60167 0.00000 0.00000 -0.00014 -0.00014 1.60153 A20 1.58840 0.00000 0.00000 0.00010 0.00010 1.58851 A21 1.90486 0.00000 0.00000 0.00001 0.00001 1.90486 A22 2.01004 0.00000 0.00000 -0.00001 -0.00001 2.01003 A23 2.09397 0.00000 0.00000 0.00003 0.00003 2.09400 A24 2.09013 0.00000 0.00000 -0.00001 -0.00001 2.09012 A25 1.90495 0.00000 0.00000 -0.00004 -0.00004 1.90491 A26 1.60142 0.00000 0.00000 0.00009 0.00009 1.60151 A27 1.58868 0.00000 0.00000 -0.00013 -0.00013 1.58855 A28 2.09399 0.00000 0.00000 -0.00001 -0.00001 2.09398 A29 2.09005 0.00000 0.00000 0.00004 0.00004 2.09009 A30 2.01005 0.00000 0.00000 0.00000 0.00000 2.01004 D1 -0.09279 0.00000 0.00000 0.00012 0.00012 -0.09267 D2 -2.99969 0.00000 0.00000 -0.00002 -0.00002 -2.99971 D3 1.88077 0.00000 0.00000 0.00007 0.00007 1.88084 D4 -1.02613 0.00000 0.00000 -0.00007 -0.00007 -1.02620 D5 -2.79410 0.00000 0.00000 0.00014 0.00014 -2.79397 D6 0.58218 0.00000 0.00000 0.00000 0.00000 0.58218 D7 0.88160 0.00000 0.00000 0.00065 0.00065 0.88225 D8 -1.25938 0.00000 0.00000 0.00063 0.00063 -1.25875 D9 3.01286 0.00000 0.00000 0.00064 0.00064 3.01349 D10 3.06274 0.00000 0.00000 0.00066 0.00066 3.06339 D11 0.92176 0.00000 0.00000 0.00063 0.00063 0.92239 D12 -1.08919 0.00000 0.00000 0.00064 0.00064 -1.08855 D13 -1.22407 0.00000 0.00000 0.00065 0.00065 -1.22341 D14 2.91814 0.00000 0.00000 0.00063 0.00063 2.91877 D15 0.90719 0.00000 0.00000 0.00063 0.00063 0.90783 D16 2.99973 0.00000 0.00000 0.00000 0.00000 2.99973 D17 0.09280 0.00000 0.00000 -0.00011 -0.00011 0.09269 D18 1.02624 0.00000 0.00000 -0.00004 -0.00004 1.02620 D19 -1.88069 0.00000 0.00000 -0.00015 -0.00015 -1.88084 D20 -0.58215 0.00000 0.00000 -0.00001 -0.00001 -0.58216 D21 2.79411 0.00000 0.00000 -0.00012 -0.00012 2.79399 D22 1.25808 0.00000 0.00000 0.00056 0.00056 1.25864 D23 -3.01416 0.00000 0.00000 0.00055 0.00055 -3.01361 D24 -0.88296 0.00000 0.00000 0.00059 0.00059 -0.88237 D25 -0.92305 0.00000 0.00000 0.00054 0.00054 -0.92251 D26 1.08789 0.00000 0.00000 0.00053 0.00053 1.08842 D27 -3.06409 0.00000 0.00000 0.00057 0.00057 -3.06352 D28 -2.91943 0.00000 0.00000 0.00054 0.00054 -2.91888 D29 -0.90849 0.00000 0.00000 0.00054 0.00054 -0.90795 D30 1.22272 0.00000 0.00000 0.00057 0.00057 1.22329 D31 0.00013 0.00000 0.00000 -0.00011 -0.00011 0.00002 D32 2.90852 0.00000 0.00000 0.00000 0.00000 2.90852 D33 -2.90822 0.00000 0.00000 -0.00025 -0.00025 -2.90847 D34 0.00016 0.00000 0.00000 -0.00014 -0.00014 0.00003 D35 0.00076 0.00000 0.00000 -0.00069 -0.00069 0.00007 D36 1.81152 0.00000 0.00000 -0.00061 -0.00061 1.81091 D37 -1.79210 0.00000 0.00000 -0.00052 -0.00052 -1.79262 D38 -1.81025 0.00000 0.00000 -0.00053 -0.00053 -1.81078 D39 0.00051 0.00000 0.00000 -0.00044 -0.00044 0.00007 D40 2.68008 0.00000 0.00000 -0.00036 -0.00036 2.67972 D41 1.79324 0.00000 0.00000 -0.00056 -0.00056 1.79268 D42 -2.67918 -0.00001 0.00000 -0.00048 -0.00048 -2.67966 D43 0.00038 0.00000 0.00000 -0.00039 -0.00039 -0.00001 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001088 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-1.499754D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.37 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,12) 2.2096 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0708 -DE/DX = 0.0 ! ! R5 R(2,5) 1.37 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0743 -DE/DX = 0.0 ! ! R7 R(2,9) 2.2096 -DE/DX = 0.0 ! ! R8 R(2,15) 1.0708 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0745 -DE/DX = 0.0 ! ! R10 R(3,5) 1.3944 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0745 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0708 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0738 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3759 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0708 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0738 -DE/DX = 0.0 ! ! A1 A(3,1,8) 119.9603 -DE/DX = 0.0 ! ! A2 A(3,1,12) 101.5978 -DE/DX = 0.0 ! ! A3 A(3,1,16) 120.8246 -DE/DX = 0.0 ! ! A4 A(8,1,12) 103.4299 -DE/DX = 0.0 ! ! A5 A(8,1,16) 114.6539 -DE/DX = 0.0 ! ! A6 A(12,1,16) 85.9018 -DE/DX = 0.0 ! ! A7 A(5,2,7) 119.9633 -DE/DX = 0.0 ! ! A8 A(5,2,9) 101.5886 -DE/DX = 0.0 ! ! A9 A(5,2,15) 120.8238 -DE/DX = 0.0 ! ! A10 A(7,2,9) 103.4305 -DE/DX = 0.0 ! ! A11 A(7,2,15) 114.6518 -DE/DX = 0.0 ! ! A12 A(9,2,15) 85.9106 -DE/DX = 0.0 ! ! A13 A(1,3,4) 118.9135 -DE/DX = 0.0 ! ! A14 A(1,3,5) 121.4758 -DE/DX = 0.0 ! ! A15 A(4,3,5) 118.2707 -DE/DX = 0.0 ! ! A16 A(2,5,3) 121.4723 -DE/DX = 0.0 ! ! A17 A(2,5,6) 118.9164 -DE/DX = 0.0 ! ! A18 A(3,5,6) 118.2715 -DE/DX = 0.0 ! ! A19 A(2,9,10) 91.7691 -DE/DX = 0.0 ! ! A20 A(2,9,11) 91.0087 -DE/DX = 0.0 ! ! A21 A(2,9,12) 109.1403 -DE/DX = 0.0 ! ! A22 A(10,9,11) 115.167 -DE/DX = 0.0 ! ! A23 A(10,9,12) 119.9755 -DE/DX = 0.0 ! ! A24 A(11,9,12) 119.7554 -DE/DX = 0.0 ! ! A25 A(1,12,9) 109.1456 -DE/DX = 0.0 ! ! A26 A(1,12,13) 91.7548 -DE/DX = 0.0 ! ! A27 A(1,12,14) 91.0249 -DE/DX = 0.0 ! ! A28 A(9,12,13) 119.9767 -DE/DX = 0.0 ! ! A29 A(9,12,14) 119.7508 -DE/DX = 0.0 ! ! A30 A(13,12,14) 115.1671 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -5.3166 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) -171.8697 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) 107.7604 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) -58.7927 -DE/DX = 0.0 ! ! D5 D(16,1,3,4) -160.0903 -DE/DX = 0.0 ! ! D6 D(16,1,3,5) 33.3566 -DE/DX = 0.0 ! ! D7 D(3,1,12,9) 50.5119 -DE/DX = 0.0 ! ! D8 D(3,1,12,13) -72.1572 -DE/DX = 0.0 ! ! D9 D(3,1,12,14) 172.624 -DE/DX = 0.0 ! ! D10 D(8,1,12,9) 175.4819 -DE/DX = 0.0 ! ! D11 D(8,1,12,13) 52.8128 -DE/DX = 0.0 ! ! D12 D(8,1,12,14) -62.4059 -DE/DX = 0.0 ! ! D13 D(16,1,12,9) -70.1338 -DE/DX = 0.0 ! ! D14 D(16,1,12,13) 167.1971 -DE/DX = 0.0 ! ! D15 D(16,1,12,14) 51.9783 -DE/DX = 0.0 ! ! D16 D(7,2,5,3) 171.8716 -DE/DX = 0.0 ! ! D17 D(7,2,5,6) 5.3172 -DE/DX = 0.0 ! ! D18 D(9,2,5,3) 58.7991 -DE/DX = 0.0 ! ! D19 D(9,2,5,6) -107.7553 -DE/DX = 0.0 ! ! D20 D(15,2,5,3) -33.355 -DE/DX = 0.0 ! ! D21 D(15,2,5,6) 160.0906 -DE/DX = 0.0 ! ! D22 D(5,2,9,10) 72.0829 -DE/DX = 0.0 ! ! D23 D(5,2,9,11) -172.6987 -DE/DX = 0.0 ! ! D24 D(5,2,9,12) -50.5897 -DE/DX = 0.0 ! ! D25 D(7,2,9,10) -52.8867 -DE/DX = 0.0 ! ! D26 D(7,2,9,11) 62.3317 -DE/DX = 0.0 ! ! D27 D(7,2,9,12) -175.5593 -DE/DX = 0.0 ! ! D28 D(15,2,9,10) -167.2708 -DE/DX = 0.0 ! ! D29 D(15,2,9,11) -52.0524 -DE/DX = 0.0 ! ! D30 D(15,2,9,12) 70.0566 -DE/DX = 0.0 ! ! D31 D(1,3,5,2) 0.0077 -DE/DX = 0.0 ! ! D32 D(1,3,5,6) 166.6459 -DE/DX = 0.0 ! ! D33 D(4,3,5,2) -166.6289 -DE/DX = 0.0 ! ! D34 D(4,3,5,6) 0.0093 -DE/DX = 0.0 ! ! D35 D(2,9,12,1) 0.0433 -DE/DX = 0.0 ! ! D36 D(2,9,12,13) 103.7924 -DE/DX = 0.0 ! ! D37 D(2,9,12,14) -102.6798 -DE/DX = 0.0 ! ! D38 D(10,9,12,1) -103.7197 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) 0.0294 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 153.5572 -DE/DX = 0.0 ! ! D41 D(11,9,12,1) 102.7449 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) -153.5059 -DE/DX = 0.0 ! ! D43 D(11,9,12,14) 0.0218 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542602 0.390399 1.413176 2 6 0 0.546918 0.389390 -1.411857 3 6 0 -0.153155 1.328038 0.696457 4 1 0 -0.878622 1.936755 1.204041 5 6 0 -0.150973 1.327600 -0.697983 6 1 0 -0.874745 1.936111 -1.208229 7 1 0 0.428989 0.329374 -2.477970 8 1 0 0.421248 0.331112 2.478940 9 6 0 -0.365629 -1.488289 -0.688062 10 1 0 -1.271915 -1.293331 -1.224013 11 1 0 0.363420 -2.069956 -1.220152 12 6 0 -0.367032 -1.488115 0.687798 13 1 0 -1.274497 -1.293490 1.221870 14 1 0 0.361186 -2.069397 1.221449 15 1 0 1.470357 -0.006558 -1.041665 16 1 0 1.467278 -0.005664 1.046200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.825037 0.000000 3 C 1.370010 2.411670 0.000000 4 H 2.110647 3.356997 1.074468 0.000000 5 C 2.411718 1.370003 1.394442 2.125615 0.000000 6 H 3.357061 2.110672 2.125624 2.412273 1.074469 7 H 3.893283 1.074293 3.378344 4.225012 2.121595 8 H 1.074288 3.893263 2.121567 2.427575 3.378352 9 C 2.961344 2.209592 3.145431 3.946409 2.824076 10 H 3.616931 2.484952 3.436773 4.059998 2.898707 11 H 3.608306 2.473621 3.935302 4.844906 3.475722 12 C 2.209621 2.961230 2.824276 3.501138 3.145683 13 H 2.484740 3.617479 2.899289 3.254462 3.437768 14 H 2.473918 3.607551 3.476021 4.193648 3.935240 15 H 2.654157 1.070774 2.727270 3.786471 2.127629 16 H 1.070777 2.654276 2.127648 3.049780 2.727362 6 7 8 9 10 6 H 0.000000 7 H 2.427667 0.000000 8 H 4.225025 4.956917 0.000000 9 C 3.500898 2.671907 3.736215 0.000000 10 H 3.253812 2.664330 4.383775 1.070797 0.000000 11 H 4.193061 2.709832 4.410415 1.073764 1.810381 12 C 3.946899 3.736175 2.671921 1.375862 2.124094 13 H 4.061466 4.384560 2.663665 2.124106 2.445884 14 H 4.845096 4.409580 2.710597 2.124189 3.041312 15 H 3.049788 1.805622 3.689080 2.385667 3.034649 16 H 3.786557 3.689183 1.805642 2.926669 3.783535 11 12 13 14 15 11 H 0.000000 12 C 2.124235 0.000000 13 H 3.041240 1.070796 0.000000 14 H 2.441602 1.073766 1.810384 0.000000 15 H 2.348356 2.926099 3.783385 3.256877 0.000000 16 H 3.258244 2.385541 3.034252 2.348008 2.087868 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 -0.427867 1.412630 -0.493881 2 6 0 -0.428070 -1.412407 -0.494167 3 6 0 -1.293689 0.697293 0.290704 4 1 0 -1.828918 1.206162 1.071130 5 6 0 -1.293855 -0.697148 0.290517 6 1 0 -1.829327 -1.206112 1.070715 7 1 0 -0.357181 -2.478376 -0.381076 8 1 0 -0.356774 2.478541 -0.380409 9 6 0 1.529572 -0.688104 0.230624 10 1 0 1.423418 -1.222686 1.152340 11 1 0 2.037523 -1.221472 -0.550703 12 6 0 1.529919 0.687757 0.230036 13 1 0 1.424511 1.223198 1.151337 14 1 0 2.037866 1.220129 -0.551976 15 1 0 -0.123590 -1.043692 -1.452237 16 1 0 -0.123597 1.044176 -1.452122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4453590 3.6240099 2.3544977 ********************************************************************** 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 -- -11.17187 -11.17140 -11.16235 -11.16212 -11.15595 Alpha occ. eigenvalues -- -11.15554 -1.09752 -1.01490 -0.97893 -0.84876 Alpha occ. eigenvalues -- -0.79316 -0.71238 -0.67579 -0.63967 -0.59519 Alpha occ. eigenvalues -- -0.56719 -0.56498 -0.51451 -0.50039 -0.48110 Alpha occ. eigenvalues -- -0.47758 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14240 0.17296 0.26625 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32852 0.33399 0.33554 0.35652 0.39610 Alpha virt. eigenvalues -- 0.39623 0.43800 0.44670 0.49573 0.53395 Alpha virt. eigenvalues -- 0.60226 0.66367 0.83945 0.88185 0.92840 Alpha virt. eigenvalues -- 0.97468 1.00370 1.00717 1.02726 1.06611 Alpha virt. eigenvalues -- 1.08579 1.08640 1.10663 1.12707 1.18703 Alpha virt. eigenvalues -- 1.20795 1.30190 1.31992 1.32448 1.33318 Alpha virt. eigenvalues -- 1.37294 1.38084 1.39955 1.42614 1.44078 Alpha virt. eigenvalues -- 1.47232 1.52604 1.57273 1.63117 1.67553 Alpha virt. eigenvalues -- 1.78621 1.88039 1.92906 2.21314 2.29886 Alpha virt. eigenvalues -- 2.77286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.307957 -0.029674 0.464850 -0.038997 -0.101924 0.002420 2 C -0.029674 5.307972 -0.101938 0.002420 0.464843 -0.038993 3 C 0.464850 -0.101938 5.237731 0.406087 0.426725 -0.038920 4 H -0.038997 0.002420 0.406087 0.451186 -0.038923 -0.001634 5 C -0.101924 0.464843 0.426725 -0.038923 5.237736 0.406087 6 H 0.002420 -0.038993 -0.038920 -0.001634 0.406087 0.451172 7 H 0.000194 0.391031 0.003348 -0.000044 -0.046104 -0.002546 8 H 0.391036 0.000194 -0.046107 -0.002546 0.003348 -0.000044 9 C -0.016149 0.057150 -0.023501 -0.000030 -0.028691 0.000678 10 H 0.000840 -0.010055 0.000718 0.000006 -0.003433 0.000067 11 H 0.001089 -0.010775 0.000116 0.000001 0.000490 -0.000006 12 C 0.057132 -0.016156 -0.028678 0.000679 -0.023482 -0.000030 13 H -0.010061 0.000841 -0.003435 0.000067 0.000716 0.000006 14 H -0.010764 0.001089 0.000492 -0.000006 0.000116 0.000001 15 H -0.000045 0.400320 0.000359 0.000042 -0.053650 0.001903 16 H 0.400318 -0.000045 -0.053647 0.001903 0.000360 0.000042 7 8 9 10 11 12 1 C 0.000194 0.391036 -0.016149 0.000840 0.001089 0.057132 2 C 0.391031 0.000194 0.057150 -0.010055 -0.010775 -0.016156 3 C 0.003348 -0.046107 -0.023501 0.000718 0.000116 -0.028678 4 H -0.000044 -0.002546 -0.000030 0.000006 0.000001 0.000679 5 C -0.046104 0.003348 -0.028691 -0.003433 0.000490 -0.023482 6 H -0.002546 -0.000044 0.000678 0.000067 -0.000006 -0.000030 7 H 0.470318 -0.000001 -0.005132 -0.000222 -0.000034 0.000407 8 H -0.000001 0.470316 0.000407 -0.000011 -0.000009 -0.005131 9 C -0.005132 0.000407 5.343539 0.396620 0.392408 0.439469 10 H -0.000222 -0.000011 0.396620 0.461738 -0.024574 -0.046149 11 H -0.000034 -0.000009 0.392408 -0.024574 0.478577 -0.049501 12 C 0.000407 -0.005131 0.439469 -0.046149 -0.049501 5.343567 13 H -0.000011 -0.000223 -0.046147 -0.002518 0.002163 0.396632 14 H -0.000009 -0.000034 -0.049511 0.002165 -0.002415 0.392403 15 H -0.024173 -0.000035 -0.018149 0.000591 -0.001612 -0.004679 16 H -0.000035 -0.024171 -0.004672 0.000012 0.000159 -0.018149 13 14 15 16 1 C -0.010061 -0.010764 -0.000045 0.400318 2 C 0.000841 0.001089 0.400320 -0.000045 3 C -0.003435 0.000492 0.000359 -0.053647 4 H 0.000067 -0.000006 0.000042 0.001903 5 C 0.000716 0.000116 -0.053650 0.000360 6 H 0.000006 0.000001 0.001903 0.000042 7 H -0.000011 -0.000009 -0.024173 -0.000035 8 H -0.000223 -0.000034 -0.000035 -0.024171 9 C -0.046147 -0.049511 -0.018149 -0.004672 10 H -0.002518 0.002165 0.000591 0.000012 11 H 0.002163 -0.002415 -0.001612 0.000159 12 C 0.396632 0.392403 -0.004679 -0.018149 13 H 0.461724 -0.024577 0.000012 0.000590 14 H -0.024577 0.478619 0.000160 -0.001610 15 H 0.000012 0.000160 0.464867 0.004263 16 H 0.000590 -0.001610 0.004263 0.464856 Mulliken charges: 1 1 C -0.418223 2 C -0.418225 3 C -0.244201 4 H 0.219789 5 C -0.244212 6 H 0.219796 7 H 0.213010 8 H 0.213010 9 C -0.438290 10 H 0.224205 11 H 0.213922 12 C -0.438335 13 H 0.224221 14 H 0.213882 15 H 0.229824 16 H 0.229826 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024613 2 C 0.024609 3 C -0.024411 5 C -0.024416 9 C -0.000162 12 C -0.000232 Electronic spatial extent (au): = 597.2490 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5722 Y= -0.0003 Z= -0.0644 Tot= 0.5758 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4383 YY= -35.8792 ZZ= -37.4483 XY= 0.0009 XZ= -3.1314 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8497 YY= 2.7094 ZZ= 1.1403 XY= 0.0009 XZ= -3.1314 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5945 YYY= -0.0012 ZZZ= -0.4226 XYY= 1.5839 XXY= -0.0024 XXZ= 2.4921 XZZ= 1.1427 YZZ= 0.0009 YYZ= 1.1553 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1775 YYYY= -301.8682 ZZZZ= -99.5486 XXXY= 0.0048 XXXZ= -20.6181 YYYX= 0.0032 YYYZ= 0.0098 ZZZX= -4.3662 ZZZY= -0.0024 XXYY= -119.1920 XXZZ= -80.2027 YYZZ= -69.6694 XXYZ= 0.0023 YYXZ= -5.4937 ZZXY= 0.0016 N-N= 2.275532479125D+02 E-N=-9.934070000221D+02 KE= 2.311842540778D+02 1|1| IMPERIAL COLLEGE-CHWS-288|FTS|RHF|3-21G*|C6H10|SM1712|19-Oct-2015 |0||# opt=(calcfc,ts,modredundant,noeigen) freq hf/3-21g* geom=connect ivity||Title Card Required||0,1|C,0.542601958,0.3903994065,1.413176225 9|C,0.5469177628,0.38938954,-1.4118573069|C,-0.1531546039,1.3280376339 ,0.6964574687|H,-0.8786224655,1.9367552246,1.2040407916|C,-0.150972993 5,1.3275998235,-0.6979826052|H,-0.8747447456,1.9361106216,-1.208229280 7|H,0.4289890133,0.3293741586,-2.477969845|H,0.4212476508,0.3311118566 ,2.4789404945|C,-0.3656291159,-1.4882891826,-0.6880623968|H,-1.2719149 381,-1.2933314469,-1.2240131022|H,0.3634201208,-2.0699556704,-1.220152 2126|C,-0.367031839,-1.4881149462,0.6877984014|H,-1.2744967235,-1.2934 903105,1.221869502|H,0.3611864128,-2.0693970186,1.221448532|H,1.470356 9226,-0.0065577296,-1.0416649856|H,1.4672783012,-0.0056644585,1.046200 3189||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6032086|RMSD=1.983e-0 09|RMSF=6.838e-006|Dipole=0.0033583,-0.2265023,-0.0000216|Quadrupole=0 .3626723,-2.3770533,2.014381,-2.6428234,-0.0018644,-0.0025389|PG=C01 [ X(C6H10)]||@ IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 1 minutes 32.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 19 15:18:41 2015. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G* Freq --------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,7=1,11=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: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Diels Alder\gauss files\transitionguess6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.542601958,0.3903994065,1.4131762259 C,0,0.5469177628,0.38938954,-1.4118573069 C,0,-0.1531546039,1.3280376339,0.6964574687 H,0,-0.8786224655,1.9367552246,1.2040407916 C,0,-0.1509729935,1.3275998235,-0.6979826052 H,0,-0.8747447456,1.9361106216,-1.2082292807 H,0,0.4289890133,0.3293741586,-2.477969845 H,0,0.4212476508,0.3311118566,2.4789404945 C,0,-0.3656291159,-1.4882891826,-0.6880623968 H,0,-1.2719149381,-1.2933314469,-1.2240131022 H,0,0.3634201208,-2.0699556704,-1.2201522126 C,0,-0.367031839,-1.4881149462,0.6877984014 H,0,-1.2744967235,-1.2934903105,1.221869502 H,0,0.3611864128,-2.0693970186,1.221448532 H,0,1.4703569226,-0.0065577296,-1.0416649856 H,0,1.4672783012,-0.0056644585,1.0462003189 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.37 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,12) 2.2096 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0708 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.37 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0743 calculate D2E/DX2 analytically ! ! R7 R(2,9) 2.2096 calculate D2E/DX2 analytically ! ! R8 R(2,15) 1.0708 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0745 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.3944 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0745 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0708 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0738 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3759 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0708 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0738 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 119.9603 calculate D2E/DX2 analytically ! ! A2 A(3,1,12) 101.5978 calculate D2E/DX2 analytically ! ! A3 A(3,1,16) 120.8246 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 103.4299 calculate D2E/DX2 analytically ! ! A5 A(8,1,16) 114.6539 calculate D2E/DX2 analytically ! ! A6 A(12,1,16) 85.9018 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 119.9633 calculate D2E/DX2 analytically ! ! A8 A(5,2,9) 101.5886 calculate D2E/DX2 analytically ! ! A9 A(5,2,15) 120.8238 calculate D2E/DX2 analytically ! ! A10 A(7,2,9) 103.4305 calculate D2E/DX2 analytically ! ! A11 A(7,2,15) 114.6518 calculate D2E/DX2 analytically ! ! A12 A(9,2,15) 85.9106 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 118.9135 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 121.4758 calculate D2E/DX2 analytically ! ! A15 A(4,3,5) 118.2707 calculate D2E/DX2 analytically ! ! A16 A(2,5,3) 121.4723 calculate D2E/DX2 analytically ! ! A17 A(2,5,6) 118.9164 calculate D2E/DX2 analytically ! ! A18 A(3,5,6) 118.2715 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 91.7691 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 91.0087 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 109.1403 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 115.167 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 119.9755 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 119.7554 calculate D2E/DX2 analytically ! ! A25 A(1,12,9) 109.1456 calculate D2E/DX2 analytically ! ! A26 A(1,12,13) 91.7548 calculate D2E/DX2 analytically ! ! A27 A(1,12,14) 91.0249 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 119.9767 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 119.7508 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 115.1671 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -5.3166 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) -171.8697 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) 107.7604 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,5) -58.7927 calculate D2E/DX2 analytically ! ! D5 D(16,1,3,4) -160.0903 calculate D2E/DX2 analytically ! ! D6 D(16,1,3,5) 33.3566 calculate D2E/DX2 analytically ! ! D7 D(3,1,12,9) 50.5119 calculate D2E/DX2 analytically ! ! D8 D(3,1,12,13) -72.1572 calculate D2E/DX2 analytically ! ! D9 D(3,1,12,14) 172.624 calculate D2E/DX2 analytically ! ! D10 D(8,1,12,9) 175.4819 calculate D2E/DX2 analytically ! ! D11 D(8,1,12,13) 52.8128 calculate D2E/DX2 analytically ! ! D12 D(8,1,12,14) -62.4059 calculate D2E/DX2 analytically ! ! D13 D(16,1,12,9) -70.1338 calculate D2E/DX2 analytically ! ! D14 D(16,1,12,13) 167.1971 calculate D2E/DX2 analytically ! ! D15 D(16,1,12,14) 51.9783 calculate D2E/DX2 analytically ! ! D16 D(7,2,5,3) 171.8716 calculate D2E/DX2 analytically ! ! D17 D(7,2,5,6) 5.3172 calculate D2E/DX2 analytically ! ! D18 D(9,2,5,3) 58.7991 calculate D2E/DX2 analytically ! ! D19 D(9,2,5,6) -107.7553 calculate D2E/DX2 analytically ! ! D20 D(15,2,5,3) -33.355 calculate D2E/DX2 analytically ! ! D21 D(15,2,5,6) 160.0906 calculate D2E/DX2 analytically ! ! D22 D(5,2,9,10) 72.0829 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,11) -172.6987 calculate D2E/DX2 analytically ! ! D24 D(5,2,9,12) -50.5897 calculate D2E/DX2 analytically ! ! D25 D(7,2,9,10) -52.8867 calculate D2E/DX2 analytically ! ! D26 D(7,2,9,11) 62.3317 calculate D2E/DX2 analytically ! ! D27 D(7,2,9,12) -175.5593 calculate D2E/DX2 analytically ! ! D28 D(15,2,9,10) -167.2708 calculate D2E/DX2 analytically ! ! D29 D(15,2,9,11) -52.0524 calculate D2E/DX2 analytically ! ! D30 D(15,2,9,12) 70.0566 calculate D2E/DX2 analytically ! ! D31 D(1,3,5,2) 0.0077 calculate D2E/DX2 analytically ! ! D32 D(1,3,5,6) 166.6459 calculate D2E/DX2 analytically ! ! D33 D(4,3,5,2) -166.6289 calculate D2E/DX2 analytically ! ! D34 D(4,3,5,6) 0.0093 calculate D2E/DX2 analytically ! ! D35 D(2,9,12,1) 0.0433 calculate D2E/DX2 analytically ! ! D36 D(2,9,12,13) 103.7924 calculate D2E/DX2 analytically ! ! D37 D(2,9,12,14) -102.6798 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,1) -103.7197 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) 0.0294 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) 153.5572 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,1) 102.7449 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) -153.5059 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) 0.0218 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542602 0.390399 1.413176 2 6 0 0.546918 0.389390 -1.411857 3 6 0 -0.153155 1.328038 0.696457 4 1 0 -0.878622 1.936755 1.204041 5 6 0 -0.150973 1.327600 -0.697983 6 1 0 -0.874745 1.936111 -1.208229 7 1 0 0.428989 0.329374 -2.477970 8 1 0 0.421248 0.331112 2.478940 9 6 0 -0.365629 -1.488289 -0.688062 10 1 0 -1.271915 -1.293331 -1.224013 11 1 0 0.363420 -2.069956 -1.220152 12 6 0 -0.367032 -1.488115 0.687798 13 1 0 -1.274497 -1.293490 1.221870 14 1 0 0.361186 -2.069397 1.221449 15 1 0 1.470357 -0.006558 -1.041665 16 1 0 1.467278 -0.005664 1.046200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.825037 0.000000 3 C 1.370010 2.411670 0.000000 4 H 2.110647 3.356997 1.074468 0.000000 5 C 2.411718 1.370003 1.394442 2.125615 0.000000 6 H 3.357061 2.110672 2.125624 2.412273 1.074469 7 H 3.893283 1.074293 3.378344 4.225012 2.121595 8 H 1.074288 3.893263 2.121567 2.427575 3.378352 9 C 2.961344 2.209592 3.145431 3.946409 2.824076 10 H 3.616931 2.484952 3.436773 4.059998 2.898707 11 H 3.608306 2.473621 3.935302 4.844906 3.475722 12 C 2.209621 2.961230 2.824276 3.501138 3.145683 13 H 2.484740 3.617479 2.899289 3.254462 3.437768 14 H 2.473918 3.607551 3.476021 4.193648 3.935240 15 H 2.654157 1.070774 2.727270 3.786471 2.127629 16 H 1.070777 2.654276 2.127648 3.049780 2.727362 6 7 8 9 10 6 H 0.000000 7 H 2.427667 0.000000 8 H 4.225025 4.956917 0.000000 9 C 3.500898 2.671907 3.736215 0.000000 10 H 3.253812 2.664330 4.383775 1.070797 0.000000 11 H 4.193061 2.709832 4.410415 1.073764 1.810381 12 C 3.946899 3.736175 2.671921 1.375862 2.124094 13 H 4.061466 4.384560 2.663665 2.124106 2.445884 14 H 4.845096 4.409580 2.710597 2.124189 3.041312 15 H 3.049788 1.805622 3.689080 2.385667 3.034649 16 H 3.786557 3.689183 1.805642 2.926669 3.783535 11 12 13 14 15 11 H 0.000000 12 C 2.124235 0.000000 13 H 3.041240 1.070796 0.000000 14 H 2.441602 1.073766 1.810384 0.000000 15 H 2.348356 2.926099 3.783385 3.256877 0.000000 16 H 3.258244 2.385541 3.034252 2.348008 2.087868 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 -0.427867 1.412630 -0.493881 2 6 0 -0.428070 -1.412407 -0.494167 3 6 0 -1.293689 0.697293 0.290704 4 1 0 -1.828918 1.206162 1.071130 5 6 0 -1.293855 -0.697148 0.290517 6 1 0 -1.829327 -1.206112 1.070715 7 1 0 -0.357181 -2.478376 -0.381076 8 1 0 -0.356774 2.478541 -0.380409 9 6 0 1.529572 -0.688104 0.230624 10 1 0 1.423418 -1.222686 1.152340 11 1 0 2.037523 -1.221472 -0.550703 12 6 0 1.529919 0.687757 0.230036 13 1 0 1.424511 1.223198 1.151337 14 1 0 2.037866 1.220129 -0.551976 15 1 0 -0.123590 -1.043692 -1.452237 16 1 0 -0.123597 1.044176 -1.452122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4453590 3.6240099 2.3544977 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 227.5532479125 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= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Diels Alder\gauss files\transitionguess6.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=4724156. 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) = -231.603208553 A.U. after 1 cycles NFock= 1 Conv=0.44D-09 -V/T= 2.0018 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=4699981. 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= 2.90D+01 3.38D+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= 2.86D+00 4.57D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.11D-03 3.08D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D-04 5.86D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.04D-05 2.16D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.49D-06 5.85D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.98D-08 4.07D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.74D-09 1.34D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-10 2.64D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.34D-12 4.41D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 4.90D-14 4.85D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 32 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= 1.60D+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=4700349. 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= 5.00D-02 9.63D-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= 1.48D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-05 6.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.38D-08 6.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-10 3.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-12 2.57D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 299 with 51 vectors. Isotropic polarizability for W= 0.000000 61.68 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 -- -11.17187 -11.17140 -11.16235 -11.16212 -11.15595 Alpha occ. eigenvalues -- -11.15554 -1.09752 -1.01490 -0.97893 -0.84876 Alpha occ. eigenvalues -- -0.79316 -0.71238 -0.67579 -0.63967 -0.59519 Alpha occ. eigenvalues -- -0.56719 -0.56498 -0.51451 -0.50039 -0.48110 Alpha occ. eigenvalues -- -0.47758 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14240 0.17296 0.26625 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32852 0.33399 0.33554 0.35652 0.39610 Alpha virt. eigenvalues -- 0.39623 0.43800 0.44670 0.49573 0.53395 Alpha virt. eigenvalues -- 0.60226 0.66367 0.83945 0.88185 0.92840 Alpha virt. eigenvalues -- 0.97468 1.00370 1.00717 1.02726 1.06611 Alpha virt. eigenvalues -- 1.08579 1.08640 1.10663 1.12707 1.18703 Alpha virt. eigenvalues -- 1.20795 1.30190 1.31992 1.32448 1.33318 Alpha virt. eigenvalues -- 1.37294 1.38084 1.39955 1.42614 1.44078 Alpha virt. eigenvalues -- 1.47232 1.52604 1.57273 1.63117 1.67553 Alpha virt. eigenvalues -- 1.78621 1.88039 1.92906 2.21314 2.29886 Alpha virt. eigenvalues -- 2.77286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.307957 -0.029674 0.464851 -0.038997 -0.101924 0.002420 2 C -0.029674 5.307972 -0.101938 0.002420 0.464843 -0.038993 3 C 0.464851 -0.101938 5.237731 0.406087 0.426725 -0.038920 4 H -0.038997 0.002420 0.406087 0.451186 -0.038923 -0.001634 5 C -0.101924 0.464843 0.426725 -0.038923 5.237736 0.406087 6 H 0.002420 -0.038993 -0.038920 -0.001634 0.406087 0.451172 7 H 0.000194 0.391031 0.003348 -0.000044 -0.046104 -0.002546 8 H 0.391036 0.000194 -0.046107 -0.002546 0.003348 -0.000044 9 C -0.016149 0.057150 -0.023501 -0.000030 -0.028691 0.000678 10 H 0.000840 -0.010055 0.000718 0.000006 -0.003433 0.000067 11 H 0.001089 -0.010775 0.000116 0.000001 0.000490 -0.000006 12 C 0.057132 -0.016156 -0.028678 0.000679 -0.023482 -0.000030 13 H -0.010061 0.000841 -0.003435 0.000067 0.000716 0.000006 14 H -0.010764 0.001089 0.000492 -0.000006 0.000116 0.000001 15 H -0.000045 0.400320 0.000359 0.000042 -0.053650 0.001903 16 H 0.400318 -0.000045 -0.053647 0.001903 0.000360 0.000042 7 8 9 10 11 12 1 C 0.000194 0.391036 -0.016149 0.000840 0.001089 0.057132 2 C 0.391031 0.000194 0.057150 -0.010055 -0.010775 -0.016156 3 C 0.003348 -0.046107 -0.023501 0.000718 0.000116 -0.028678 4 H -0.000044 -0.002546 -0.000030 0.000006 0.000001 0.000679 5 C -0.046104 0.003348 -0.028691 -0.003433 0.000490 -0.023482 6 H -0.002546 -0.000044 0.000678 0.000067 -0.000006 -0.000030 7 H 0.470318 -0.000001 -0.005132 -0.000222 -0.000034 0.000407 8 H -0.000001 0.470316 0.000407 -0.000011 -0.000009 -0.005131 9 C -0.005132 0.000407 5.343539 0.396620 0.392408 0.439469 10 H -0.000222 -0.000011 0.396620 0.461738 -0.024574 -0.046149 11 H -0.000034 -0.000009 0.392408 -0.024574 0.478577 -0.049501 12 C 0.000407 -0.005131 0.439469 -0.046149 -0.049501 5.343567 13 H -0.000011 -0.000223 -0.046147 -0.002518 0.002163 0.396632 14 H -0.000009 -0.000034 -0.049511 0.002165 -0.002415 0.392403 15 H -0.024173 -0.000035 -0.018149 0.000591 -0.001612 -0.004679 16 H -0.000035 -0.024171 -0.004672 0.000012 0.000159 -0.018149 13 14 15 16 1 C -0.010061 -0.010764 -0.000045 0.400318 2 C 0.000841 0.001089 0.400320 -0.000045 3 C -0.003435 0.000492 0.000359 -0.053647 4 H 0.000067 -0.000006 0.000042 0.001903 5 C 0.000716 0.000116 -0.053650 0.000360 6 H 0.000006 0.000001 0.001903 0.000042 7 H -0.000011 -0.000009 -0.024173 -0.000035 8 H -0.000223 -0.000034 -0.000035 -0.024171 9 C -0.046147 -0.049511 -0.018149 -0.004672 10 H -0.002518 0.002165 0.000591 0.000012 11 H 0.002163 -0.002415 -0.001612 0.000159 12 C 0.396632 0.392403 -0.004679 -0.018149 13 H 0.461724 -0.024577 0.000012 0.000590 14 H -0.024577 0.478619 0.000160 -0.001610 15 H 0.000012 0.000160 0.464867 0.004263 16 H 0.000590 -0.001610 0.004263 0.464856 Mulliken charges: 1 1 C -0.418224 2 C -0.418225 3 C -0.244201 4 H 0.219789 5 C -0.244212 6 H 0.219796 7 H 0.213010 8 H 0.213010 9 C -0.438290 10 H 0.224205 11 H 0.213922 12 C -0.438335 13 H 0.224221 14 H 0.213882 15 H 0.229824 16 H 0.229826 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024613 2 C 0.024609 3 C -0.024411 5 C -0.024416 9 C -0.000162 12 C -0.000232 APT charges: 1 1 C 0.065750 2 C 0.065732 3 C -0.109191 4 H 0.029481 5 C -0.109151 6 H 0.029491 7 H 0.016412 8 H 0.016409 9 C -0.048017 10 H 0.009082 11 H 0.023944 12 C -0.048078 13 H 0.009133 14 H 0.023872 15 H 0.012552 16 H 0.012580 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.094740 2 C 0.094695 3 C -0.079710 5 C -0.079660 9 C -0.014991 12 C -0.015073 Electronic spatial extent (au): = 597.2490 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5722 Y= -0.0003 Z= -0.0644 Tot= 0.5758 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4383 YY= -35.8792 ZZ= -37.4483 XY= 0.0009 XZ= -3.1314 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8497 YY= 2.7094 ZZ= 1.1403 XY= 0.0009 XZ= -3.1314 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5945 YYY= -0.0012 ZZZ= -0.4226 XYY= 1.5839 XXY= -0.0024 XXZ= 2.4921 XZZ= 1.1427 YZZ= 0.0009 YYZ= 1.1553 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1775 YYYY= -301.8682 ZZZZ= -99.5486 XXXY= 0.0048 XXXZ= -20.6181 YYYX= 0.0032 YYYZ= 0.0098 ZZZX= -4.3662 ZZZY= -0.0024 XXYY= -119.1920 XXZZ= -80.2027 YYZZ= -69.6694 XXYZ= 0.0023 YYXZ= -5.4937 ZZXY= 0.0016 N-N= 2.275532479125D+02 E-N=-9.934069999916D+02 KE= 2.311842540704D+02 Exact polarizability: 65.862 0.003 73.838 -7.846 0.001 45.332 Approx polarizability: 63.458 0.004 72.913 -9.115 0.000 42.211 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 --- -818.2689 -2.3501 -1.7854 -1.4817 -0.0009 -0.0005 Low frequencies --- -0.0001 166.5011 284.3572 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8832922 2.3436067 1.2184360 Diagonal vibrational hyperpolarizability: 62.9996043 0.0143840 -4.2650581 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 -- -818.2689 166.5011 284.3572 Red. masses -- 7.0078 2.0104 4.4034 Frc consts -- 2.7645 0.0328 0.2098 IR Inten -- 9.3082 0.6928 1.1450 Raman Activ -- 185.9450 0.1521 5.9192 Depolar (P) -- 0.4421 0.7500 0.7500 Depolar (U) -- 0.6132 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 0.08 0.05 -0.04 -0.06 0.24 -0.15 0.09 2 6 0.33 0.09 0.08 -0.05 -0.04 0.06 -0.24 -0.15 -0.09 3 6 -0.02 -0.10 0.04 0.01 0.02 -0.05 0.12 -0.05 0.06 4 1 -0.12 0.00 -0.09 0.00 0.09 -0.10 0.23 -0.02 0.11 5 6 -0.02 0.10 0.04 -0.01 0.02 0.05 -0.12 -0.05 -0.06 6 1 -0.12 0.00 -0.09 0.00 0.09 0.10 -0.23 -0.02 -0.11 7 1 0.11 0.06 0.02 -0.05 -0.03 0.14 -0.35 -0.16 -0.11 8 1 0.11 -0.06 0.02 0.05 -0.03 -0.14 0.35 -0.16 0.11 9 6 -0.32 -0.14 -0.11 0.07 0.02 -0.17 0.06 0.19 0.07 10 1 0.20 0.02 0.05 0.21 -0.23 -0.30 -0.04 0.26 0.09 11 1 0.20 0.04 0.09 0.04 0.27 -0.36 0.03 0.13 0.11 12 6 -0.32 0.14 -0.11 -0.07 0.02 0.17 -0.06 0.19 -0.07 13 1 0.20 -0.02 0.05 -0.21 -0.23 0.30 0.04 0.26 -0.09 14 1 0.20 -0.04 0.09 -0.04 0.27 0.36 -0.03 0.13 -0.11 15 1 -0.24 -0.08 -0.18 -0.10 -0.12 0.02 -0.06 -0.12 -0.02 16 1 -0.24 0.08 -0.18 0.10 -0.12 -0.02 0.06 -0.12 0.02 4 5 6 A A A Frequencies -- 324.4416 426.8771 476.3563 Red. masses -- 2.7559 2.5596 2.6358 Frc consts -- 0.1709 0.2748 0.3524 IR Inten -- 0.5655 0.2494 2.9934 Raman Activ -- 10.2435 8.2731 7.0846 Depolar (P) -- 0.6209 0.7172 0.7500 Depolar (U) -- 0.7661 0.8353 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.16 -0.01 0.22 0.03 -0.04 0.03 -0.03 2 6 -0.04 0.04 -0.16 -0.01 -0.22 0.03 0.04 0.03 0.03 3 6 0.16 0.00 0.09 0.10 0.00 -0.06 0.05 0.05 0.07 4 1 0.37 0.03 0.22 0.16 -0.12 0.07 0.21 0.02 0.21 5 6 0.16 0.00 0.09 0.10 0.00 -0.06 -0.05 0.05 -0.07 6 1 0.37 -0.03 0.22 0.16 0.12 0.07 -0.21 0.02 -0.21 7 1 -0.03 0.03 -0.28 -0.04 -0.20 0.33 -0.14 0.01 -0.05 8 1 -0.03 -0.03 -0.28 -0.04 0.20 0.33 0.14 0.01 0.05 9 6 -0.11 0.00 0.07 -0.08 0.00 -0.01 0.22 -0.08 0.06 10 1 -0.27 0.00 0.05 -0.09 0.01 -0.01 0.33 -0.07 0.09 11 1 0.00 0.00 0.15 -0.05 0.01 0.01 0.29 -0.01 0.05 12 6 -0.11 0.00 0.07 -0.08 0.00 -0.01 -0.22 -0.08 -0.06 13 1 -0.26 0.00 0.05 -0.09 -0.01 -0.01 -0.33 -0.07 -0.09 14 1 0.00 0.00 0.15 -0.05 -0.01 0.01 -0.29 -0.01 -0.05 15 1 -0.14 0.14 -0.15 0.00 -0.47 -0.06 0.30 0.05 0.13 16 1 -0.14 -0.14 -0.15 0.00 0.47 -0.06 -0.30 0.05 -0.13 7 8 9 A A A Frequencies -- 567.4390 668.8144 730.6541 Red. masses -- 2.6457 2.0082 1.1030 Frc consts -- 0.5019 0.5292 0.3469 IR Inten -- 0.5505 0.2280 4.1001 Raman Activ -- 6.5077 1.1965 15.1444 Depolar (P) -- 0.7500 0.7500 0.5997 Depolar (U) -- 0.8571 0.8571 0.7497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 -0.09 -0.02 -0.07 0.07 0.00 0.00 0.01 2 6 0.09 -0.02 0.09 0.02 -0.07 -0.07 0.00 0.00 0.01 3 6 0.13 0.00 0.14 -0.11 0.11 0.10 -0.02 0.00 0.02 4 1 0.37 -0.05 0.34 -0.24 0.02 0.07 -0.04 0.00 0.01 5 6 -0.13 0.00 -0.14 0.11 0.11 -0.10 -0.02 0.00 0.02 6 1 -0.37 -0.05 -0.34 0.24 0.02 -0.07 -0.04 0.00 0.01 7 1 -0.01 -0.03 0.15 -0.11 -0.04 0.33 0.00 0.00 0.06 8 1 0.01 -0.03 -0.15 0.11 -0.04 -0.33 0.00 0.00 0.06 9 6 -0.13 0.04 -0.06 0.00 0.00 0.00 0.03 -0.01 -0.05 10 1 -0.09 0.00 -0.08 -0.03 0.00 0.00 -0.43 0.09 -0.05 11 1 -0.14 0.05 -0.08 0.03 -0.01 0.03 0.45 -0.09 0.27 12 6 0.13 0.04 0.06 0.00 0.00 0.00 0.03 0.01 -0.05 13 1 0.09 0.00 0.08 0.03 0.00 0.00 -0.43 -0.09 -0.05 14 1 0.14 0.05 0.08 -0.03 -0.01 -0.03 0.45 0.09 0.27 15 1 0.28 -0.14 0.10 0.06 -0.47 -0.22 -0.05 -0.05 -0.02 16 1 -0.28 -0.14 -0.10 -0.06 -0.47 0.22 -0.05 0.05 -0.02 10 11 12 A A A Frequencies -- 789.5077 867.8396 896.3717 Red. masses -- 1.2068 1.2974 1.4426 Frc consts -- 0.4432 0.5757 0.6829 IR Inten -- 45.8234 0.7173 1.1293 Raman Activ -- 9.6581 107.7001 4.5573 Depolar (P) -- 0.6674 0.2147 0.7500 Depolar (U) -- 0.8005 0.3535 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 -0.02 0.02 -0.05 0.02 0.04 0.02 2 6 -0.01 -0.05 0.00 -0.02 -0.02 -0.05 -0.02 0.04 -0.02 3 6 0.06 -0.01 0.04 -0.04 -0.04 0.01 0.11 -0.03 0.05 4 1 -0.37 0.04 -0.28 0.04 -0.04 0.07 -0.09 0.01 -0.12 5 6 0.06 0.01 0.04 -0.04 0.04 0.01 -0.11 -0.03 -0.05 6 1 -0.37 -0.04 -0.28 0.04 0.04 0.07 0.09 0.01 0.12 7 1 -0.36 -0.11 -0.29 -0.24 -0.04 -0.04 0.44 0.11 0.32 8 1 -0.36 0.11 -0.29 -0.24 0.04 -0.04 -0.44 0.11 -0.32 9 6 -0.01 -0.01 -0.01 0.05 -0.06 0.04 0.04 -0.02 0.01 10 1 0.02 0.00 0.00 0.38 -0.06 0.09 -0.01 0.02 0.03 11 1 0.06 0.01 0.02 0.27 0.09 0.07 0.11 -0.02 0.05 12 6 -0.01 0.01 -0.01 0.05 0.06 0.04 -0.04 -0.02 -0.01 13 1 0.02 0.00 0.00 0.38 0.06 0.09 0.01 0.02 -0.03 14 1 0.06 -0.01 0.02 0.27 -0.09 0.07 -0.11 -0.02 -0.05 15 1 0.14 0.09 0.11 -0.32 -0.17 -0.21 -0.29 -0.13 -0.18 16 1 0.14 -0.09 0.11 -0.32 0.17 -0.21 0.29 -0.13 0.18 13 14 15 A A A Frequencies -- 966.5548 1045.2357 1090.3370 Red. masses -- 1.0262 1.7381 1.2142 Frc consts -- 0.5648 1.1188 0.8505 IR Inten -- 0.4606 16.8336 18.8278 Raman Activ -- 7.3571 11.3145 6.4893 Depolar (P) -- 0.6252 0.0495 0.1019 Depolar (U) -- 0.7694 0.0943 0.1849 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.13 0.00 -0.01 0.02 -0.06 2 6 0.00 0.00 0.00 0.04 -0.13 0.00 -0.01 -0.02 -0.06 3 6 0.00 0.01 0.00 -0.07 0.10 0.01 0.02 0.03 0.06 4 1 -0.02 0.01 -0.01 0.07 0.01 0.18 -0.35 0.14 -0.26 5 6 0.00 -0.01 0.00 -0.07 -0.10 0.01 0.02 -0.03 0.06 6 1 -0.02 -0.01 -0.01 0.07 -0.01 0.18 -0.35 -0.14 -0.26 7 1 0.06 0.01 0.02 0.33 -0.15 -0.42 0.38 0.03 0.18 8 1 0.06 -0.01 0.02 0.33 0.15 -0.42 0.38 -0.03 0.18 9 6 -0.01 0.01 0.02 -0.01 -0.01 -0.01 0.01 0.00 0.02 10 1 -0.09 -0.42 -0.25 0.10 0.04 0.04 0.00 0.00 0.01 11 1 0.18 0.43 -0.15 0.10 0.01 0.05 -0.07 -0.03 -0.02 12 6 -0.01 -0.01 0.02 -0.01 0.01 -0.01 0.01 0.00 0.02 13 1 -0.09 0.42 -0.25 0.10 -0.04 0.04 0.00 0.00 0.01 14 1 0.18 -0.43 -0.15 0.10 -0.01 0.05 -0.07 0.03 -0.02 15 1 0.04 0.01 0.02 -0.10 0.27 0.10 -0.23 -0.10 -0.17 16 1 0.04 -0.01 0.02 -0.10 -0.27 0.10 -0.23 0.10 -0.17 16 17 18 A A A Frequencies -- 1097.9624 1115.9852 1145.9349 Red. masses -- 1.1650 1.1513 1.2006 Frc consts -- 0.8275 0.8448 0.9289 IR Inten -- 15.9854 0.6162 12.5500 Raman Activ -- 1.8863 0.4115 0.8698 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.02 -0.01 0.00 0.00 0.01 0.02 0.02 2 6 0.05 0.00 0.02 0.01 0.00 0.00 -0.01 0.02 -0.02 3 6 0.02 0.00 0.00 0.03 0.00 0.04 -0.06 0.00 -0.06 4 1 0.03 0.04 -0.02 -0.20 0.02 -0.14 0.43 -0.09 0.34 5 6 -0.02 0.00 0.00 -0.03 0.00 -0.04 0.06 0.00 0.06 6 1 -0.03 0.04 0.02 0.20 0.02 0.14 -0.43 -0.09 -0.34 7 1 -0.27 -0.04 -0.16 -0.09 -0.02 -0.08 0.12 0.04 0.14 8 1 0.27 -0.04 0.16 0.09 -0.02 0.08 -0.12 0.04 -0.14 9 6 -0.05 -0.01 -0.04 -0.04 0.00 0.05 -0.02 -0.01 0.02 10 1 0.13 0.11 0.06 0.54 0.00 0.12 0.25 0.01 0.07 11 1 0.44 0.08 0.21 -0.28 0.07 -0.16 -0.08 0.02 -0.04 12 6 0.05 -0.01 0.04 0.04 0.00 -0.05 0.02 -0.01 -0.02 13 1 -0.13 0.11 -0.06 -0.54 0.00 -0.12 -0.25 0.01 -0.07 14 1 -0.44 0.08 -0.21 0.28 0.07 0.16 0.08 0.02 0.04 15 1 -0.30 -0.07 -0.13 -0.06 0.00 -0.02 -0.20 -0.09 -0.13 16 1 0.30 -0.07 0.13 0.06 0.00 0.02 0.20 -0.09 0.13 19 20 21 A A A Frequencies -- 1176.2871 1176.5546 1213.3438 Red. masses -- 1.3122 1.1826 1.4728 Frc consts -- 1.0698 0.9645 1.2775 IR Inten -- 0.2331 59.6492 1.0155 Raman Activ -- 0.7581 1.2889 12.8761 Depolar (P) -- 0.7496 0.5376 0.1318 Depolar (U) -- 0.8569 0.6993 0.2329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.04 0.05 0.01 0.04 0.07 0.01 -0.04 2 6 0.06 0.02 0.04 0.05 -0.01 0.04 0.07 -0.01 -0.04 3 6 0.01 -0.01 0.02 0.00 -0.01 -0.03 -0.07 0.08 0.05 4 1 0.03 -0.03 0.04 -0.05 -0.14 0.02 0.17 0.46 -0.02 5 6 -0.01 -0.02 -0.02 0.00 0.01 -0.03 -0.07 -0.08 0.05 6 1 -0.02 -0.04 -0.04 -0.05 0.14 0.02 0.17 -0.46 -0.02 7 1 -0.27 -0.02 -0.10 -0.14 -0.04 -0.17 -0.28 -0.04 0.01 8 1 0.28 -0.02 0.11 -0.12 0.04 -0.17 -0.28 0.04 0.01 9 6 0.08 0.02 0.03 0.05 -0.01 0.02 0.02 -0.01 0.01 10 1 -0.25 -0.07 -0.07 -0.32 -0.14 -0.10 -0.12 -0.06 -0.04 11 1 -0.31 -0.10 -0.13 -0.28 -0.11 -0.12 -0.14 -0.06 -0.06 12 6 -0.08 0.02 -0.03 0.04 0.01 0.02 0.02 0.01 0.01 13 1 0.27 -0.08 0.07 -0.30 0.14 -0.10 -0.12 0.06 -0.05 14 1 0.33 -0.11 0.13 -0.27 0.10 -0.11 -0.14 0.06 -0.06 15 1 -0.38 -0.09 -0.16 -0.44 0.02 -0.11 0.17 -0.26 -0.11 16 1 0.41 -0.09 0.16 -0.42 -0.03 -0.10 0.17 0.26 -0.11 22 23 24 A A A Frequencies -- 1230.9254 1349.8884 1387.0792 Red. masses -- 1.5184 1.8535 1.5030 Frc consts -- 1.3555 1.9899 1.7038 IR Inten -- 0.4114 0.6833 0.0016 Raman Activ -- 5.5577 41.4433 1.6380 Depolar (P) -- 0.7500 0.1505 0.7500 Depolar (U) -- 0.8571 0.2616 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.12 -0.01 0.02 -0.02 0.05 -0.05 0.01 0.06 2 6 -0.04 0.12 0.01 0.02 0.02 0.05 0.05 0.01 -0.06 3 6 0.01 -0.08 -0.03 0.02 0.05 -0.03 0.04 -0.01 -0.06 4 1 -0.15 -0.34 0.03 0.06 0.20 -0.11 0.15 0.24 -0.16 5 6 -0.01 -0.08 0.03 0.02 -0.05 -0.03 -0.04 -0.01 0.06 6 1 0.15 -0.34 -0.03 0.06 -0.20 -0.11 -0.15 0.24 0.16 7 1 -0.39 0.13 0.31 -0.15 0.00 -0.03 -0.06 0.00 -0.02 8 1 0.39 0.13 -0.31 -0.15 0.00 -0.03 0.06 0.00 0.02 9 6 -0.01 0.00 -0.01 -0.02 0.18 0.00 -0.03 0.00 0.10 10 1 0.02 0.01 0.00 0.05 0.36 0.09 -0.10 -0.36 -0.12 11 1 0.04 0.01 0.02 0.11 0.35 -0.02 0.09 0.34 -0.07 12 6 0.01 0.00 0.01 -0.02 -0.18 0.00 0.03 0.00 -0.10 13 1 -0.02 0.01 0.00 0.05 -0.36 0.09 0.10 -0.36 0.13 14 1 -0.04 0.01 -0.02 0.11 -0.35 -0.02 -0.08 0.34 0.07 15 1 0.21 -0.18 -0.01 -0.32 0.01 -0.07 0.17 -0.21 -0.11 16 1 -0.21 -0.18 0.01 -0.32 -0.01 -0.07 -0.17 -0.21 0.11 25 26 27 A A A Frequencies -- 1401.4053 1438.6938 1597.4739 Red. masses -- 1.4780 1.5598 1.2299 Frc consts -- 1.7103 1.9022 1.8492 IR Inten -- 0.0238 0.4905 2.9589 Raman Activ -- 4.8403 5.4980 5.3712 Depolar (P) -- 0.7500 0.3044 0.7500 Depolar (U) -- 0.8571 0.4667 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.07 -0.06 -0.01 0.07 0.01 0.00 -0.02 2 6 -0.05 -0.01 0.07 -0.06 0.01 0.07 -0.01 0.00 0.02 3 6 -0.04 0.01 0.07 0.06 0.04 -0.07 0.05 0.06 -0.06 4 1 -0.16 -0.27 0.17 0.21 0.44 -0.23 -0.13 -0.37 0.10 5 6 0.04 0.01 -0.07 0.06 -0.04 -0.07 -0.05 0.06 0.06 6 1 0.16 -0.27 -0.17 0.21 -0.44 -0.23 0.13 -0.37 -0.10 7 1 0.06 0.00 0.01 0.02 0.03 0.08 0.20 -0.04 -0.38 8 1 -0.06 0.00 -0.01 0.02 -0.03 0.08 -0.20 -0.04 0.38 9 6 -0.03 0.00 0.08 -0.01 -0.09 0.00 0.00 0.00 0.00 10 1 -0.08 -0.30 -0.10 0.09 -0.16 -0.02 -0.01 0.01 0.00 11 1 0.17 0.33 -0.03 0.07 -0.15 0.08 -0.01 0.00 -0.01 12 6 0.03 0.00 -0.08 -0.01 0.09 -0.01 0.00 0.00 0.00 13 1 0.08 -0.30 0.10 0.09 0.16 -0.02 0.01 0.01 0.00 14 1 -0.17 0.33 0.03 0.07 0.15 0.08 0.01 0.00 0.01 15 1 -0.21 0.21 0.11 -0.22 0.21 0.11 0.10 -0.34 -0.09 16 1 0.21 0.21 -0.11 -0.22 -0.21 0.11 -0.10 -0.34 0.09 28 29 30 A A A Frequencies -- 1633.1426 1634.1524 1690.4582 Red. masses -- 1.1065 1.8248 1.2488 Frc consts -- 1.7388 2.8711 2.1026 IR Inten -- 2.7760 7.5500 3.6980 Raman Activ -- 4.4661 11.7930 12.2663 Depolar (P) -- 0.7500 0.4571 0.5174 Depolar (U) -- 0.8571 0.6274 0.6819 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.04 -0.02 0.02 0.04 -0.04 2 6 0.00 0.00 0.00 0.03 0.04 -0.02 0.02 -0.04 -0.04 3 6 0.00 0.00 0.00 0.03 0.18 -0.01 -0.01 -0.01 0.01 4 1 -0.01 -0.01 0.00 -0.20 -0.31 0.16 0.01 0.02 0.01 5 6 0.00 0.00 0.00 0.03 -0.18 -0.02 -0.01 0.01 0.01 6 1 0.01 -0.01 0.00 -0.20 0.31 0.16 0.01 -0.02 0.01 7 1 0.01 0.00 0.00 -0.26 0.06 0.33 -0.13 0.00 0.31 8 1 -0.01 0.00 0.00 -0.26 -0.06 0.33 -0.13 0.00 0.31 9 6 -0.01 0.07 0.00 -0.02 0.01 -0.01 0.02 -0.08 0.01 10 1 0.19 -0.40 -0.24 0.13 -0.15 -0.07 -0.17 0.26 0.18 11 1 0.01 -0.38 0.31 0.05 -0.15 0.14 -0.02 0.25 -0.25 12 6 0.01 0.07 0.00 -0.02 -0.01 -0.01 0.02 0.08 0.01 13 1 -0.19 -0.40 0.24 0.13 0.15 -0.07 -0.17 -0.26 0.18 14 1 -0.01 -0.38 -0.30 0.05 0.15 0.14 -0.02 -0.25 -0.25 15 1 0.00 0.00 0.00 -0.07 0.16 0.00 -0.04 0.34 0.09 16 1 0.00 0.00 0.00 -0.07 -0.16 0.00 -0.04 -0.34 0.09 31 32 33 A A A Frequencies -- 1724.8260 1736.3396 3315.6455 Red. masses -- 1.8406 2.0134 1.0594 Frc consts -- 3.2263 3.5763 6.8619 IR Inten -- 2.7485 2.7284 1.9305 Raman Activ -- 16.6368 9.1874 7.5188 Depolar (P) -- 0.7300 0.7500 0.7500 Depolar (U) -- 0.8439 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 -0.05 0.08 0.09 -0.09 0.01 0.02 -0.01 2 6 0.05 -0.07 -0.05 -0.08 0.09 0.09 -0.01 0.02 0.01 3 6 -0.04 -0.11 0.03 -0.09 -0.09 0.09 0.01 -0.01 -0.02 4 1 0.08 0.12 -0.04 0.10 0.36 -0.05 -0.15 0.14 0.21 5 6 -0.04 0.11 0.03 0.09 -0.09 -0.09 -0.01 -0.01 0.02 6 1 0.07 -0.12 -0.04 -0.10 0.36 0.06 0.15 0.14 -0.21 7 1 -0.10 -0.05 0.26 0.16 0.07 -0.34 0.02 -0.29 0.04 8 1 -0.10 0.05 0.26 -0.16 0.07 0.34 -0.02 -0.29 -0.04 9 6 0.00 0.12 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 10 1 0.11 -0.23 -0.19 0.01 0.00 0.00 0.04 0.14 -0.25 11 1 -0.04 -0.22 0.22 0.02 0.00 0.01 -0.21 0.22 0.34 12 6 0.00 -0.12 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 13 1 0.11 0.23 -0.19 -0.01 0.00 0.00 -0.04 0.14 0.25 14 1 -0.04 0.22 0.21 -0.02 0.00 -0.01 0.21 0.22 -0.34 15 1 -0.07 0.38 0.09 0.07 -0.39 -0.05 0.05 0.07 -0.16 16 1 -0.07 -0.38 0.09 -0.07 -0.39 0.05 -0.05 0.07 0.16 34 35 36 A A A Frequencies -- 3319.2606 3323.5813 3331.7552 Red. masses -- 1.0707 1.0626 1.0705 Frc consts -- 6.9505 6.9160 7.0012 IR Inten -- 0.8256 11.0839 32.0896 Raman Activ -- 73.3844 77.0202 8.0559 Depolar (P) -- 0.7500 0.5753 0.7500 Depolar (U) -- 0.8571 0.7304 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.04 -0.02 -0.01 -0.03 0.02 2 6 0.00 0.02 0.00 0.01 -0.04 -0.02 0.01 -0.03 -0.02 3 6 0.02 -0.02 -0.03 0.01 -0.01 -0.01 0.02 -0.01 -0.02 4 1 -0.26 0.24 0.38 -0.13 0.12 0.19 -0.18 0.17 0.26 5 6 -0.02 -0.02 0.03 0.01 0.01 -0.01 -0.02 -0.01 0.02 6 1 0.26 0.24 -0.38 -0.13 -0.12 0.19 0.18 0.17 -0.26 7 1 0.01 -0.21 0.03 -0.04 0.54 -0.07 -0.03 0.46 -0.06 8 1 -0.01 -0.21 -0.03 -0.04 -0.54 -0.07 0.03 0.46 0.06 9 6 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 -0.03 -0.11 0.20 -0.01 -0.05 0.08 0.01 0.05 -0.09 11 1 0.16 -0.17 -0.26 0.07 -0.07 -0.11 -0.07 0.07 0.11 12 6 0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 0.03 -0.11 -0.20 -0.01 0.05 0.08 -0.01 0.05 0.09 14 1 -0.16 -0.17 0.27 0.07 0.07 -0.11 0.07 0.07 -0.11 15 1 0.02 0.02 -0.05 -0.10 -0.13 0.29 -0.11 -0.13 0.31 16 1 -0.02 0.02 0.05 -0.10 0.13 0.29 0.11 -0.13 -0.31 37 38 39 A A A Frequencies -- 3334.7837 3348.1233 3395.5451 Red. masses -- 1.0654 1.0901 1.1115 Frc consts -- 6.9806 7.1997 7.5508 IR Inten -- 12.9162 14.2495 0.4414 Raman Activ -- 128.0299 227.4132 57.9702 Depolar (P) -- 0.0865 0.1186 0.7500 Depolar (U) -- 0.1592 0.2121 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 -0.01 0.02 0.00 -0.02 -0.02 2 6 0.00 0.01 0.00 -0.01 0.01 0.02 0.00 -0.02 0.02 3 6 -0.01 0.00 0.01 0.03 -0.03 -0.04 0.00 0.00 0.00 4 1 0.06 -0.06 -0.09 -0.32 0.30 0.46 -0.02 0.02 0.02 5 6 -0.01 0.00 0.01 0.03 0.03 -0.04 0.00 0.00 0.00 6 1 0.06 0.06 -0.09 -0.32 -0.30 0.46 0.02 0.02 -0.02 7 1 0.01 -0.13 0.01 0.01 -0.19 0.02 -0.01 0.14 -0.01 8 1 0.01 0.13 0.01 0.01 0.19 0.02 0.01 0.14 0.01 9 6 -0.02 0.05 0.01 0.00 0.00 0.00 0.02 0.01 -0.06 10 1 -0.05 -0.19 0.34 0.00 -0.02 0.04 -0.06 -0.29 0.49 11 1 0.26 -0.27 -0.41 0.02 -0.02 -0.04 -0.16 0.17 0.25 12 6 -0.02 -0.05 0.01 0.00 0.00 0.00 -0.02 0.01 0.06 13 1 -0.05 0.19 0.34 0.00 0.02 0.04 0.06 -0.29 -0.49 14 1 0.26 0.27 -0.41 0.02 0.02 -0.04 0.16 0.17 -0.25 15 1 0.01 0.02 -0.04 0.07 0.09 -0.21 0.06 0.06 -0.16 16 1 0.01 -0.02 -0.04 0.07 -0.09 -0.21 -0.06 0.06 0.16 40 41 42 A A A Frequencies -- 3408.3979 3409.0486 3425.5164 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6127 7.6133 7.7084 IR Inten -- 12.8763 4.7576 20.2690 Raman Activ -- 14.0485 80.8386 37.7624 Depolar (P) -- 0.7500 0.7163 0.6933 Depolar (U) -- 0.8571 0.8347 0.8189 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.04 -0.01 0.05 0.04 0.00 0.01 0.01 2 6 -0.01 -0.05 0.04 -0.01 -0.05 0.04 0.00 -0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 1 -0.04 0.04 0.06 0.05 -0.05 -0.07 0.01 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.04 0.04 -0.06 0.05 0.05 -0.07 0.01 0.01 -0.01 7 1 -0.03 0.35 -0.03 -0.03 0.37 -0.04 -0.01 0.08 -0.01 8 1 0.03 0.36 0.03 -0.03 -0.37 -0.04 -0.01 -0.08 -0.01 9 6 -0.01 0.00 0.02 0.00 0.00 -0.02 -0.02 -0.01 0.06 10 1 0.02 0.09 -0.16 -0.02 -0.07 0.12 0.06 0.29 -0.48 11 1 0.07 -0.07 -0.10 -0.03 0.04 0.05 0.18 -0.20 -0.28 12 6 0.01 0.00 -0.02 0.00 0.00 -0.02 -0.02 0.01 0.06 13 1 -0.02 0.09 0.16 -0.02 0.07 0.12 0.06 -0.29 -0.48 14 1 -0.07 -0.07 0.10 -0.03 -0.04 0.05 0.18 0.20 -0.28 15 1 0.17 0.19 -0.49 0.17 0.20 -0.50 0.04 0.05 -0.12 16 1 -0.17 0.19 0.49 0.17 -0.19 -0.50 0.04 -0.05 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 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 1 and mass 1.00783 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 -- 405.98323 497.99566 766.50794 X 0.99975 0.00004 -0.02224 Y -0.00004 1.00000 0.00000 Z 0.02224 0.00000 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21334 0.17392 0.11300 Rotational constants (GHZ): 4.44536 3.62401 2.35450 1 imaginary frequencies ignored. Zero-point vibrational energy 398735.7 (Joules/Mol) 95.30011 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.56 409.13 466.80 614.18 685.37 (Kelvin) 816.42 962.27 1051.25 1135.92 1248.63 1289.68 1390.66 1503.86 1568.75 1579.72 1605.65 1648.74 1692.41 1692.80 1745.73 1771.02 1942.19 1995.70 2016.31 2069.96 2298.41 2349.73 2351.18 2432.19 2481.64 2498.20 4770.47 4775.67 4781.89 4793.65 4798.00 4817.20 4885.43 4903.92 4904.85 4928.55 Zero-point correction= 0.151870 (Hartree/Particle) Thermal correction to Energy= 0.157559 Thermal correction to Enthalpy= 0.158503 Thermal correction to Gibbs Free Energy= 0.122930 Sum of electronic and zero-point Energies= -231.451338 Sum of electronic and thermal Energies= -231.445650 Sum of electronic and thermal Enthalpies= -231.444706 Sum of electronic and thermal Free Energies= -231.480279 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.870 21.704 74.870 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.092 15.742 9.200 Vibration 1 0.624 1.884 2.475 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.627 1.288 Vibration 4 0.789 1.412 0.869 Vibration 5 0.833 1.303 0.720 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.285994D-56 -56.543643 -130.196549 Total V=0 0.204994D+14 13.311740 30.651415 Vib (Bot) 0.694366D-69 -69.158412 -159.243127 Vib (Bot) 1 0.121173D+01 0.083405 0.192047 Vib (Bot) 2 0.674564D+00 -0.170977 -0.393688 Vib (Bot) 3 0.577857D+00 -0.238179 -0.548428 Vib (Bot) 4 0.409163D+00 -0.388103 -0.893641 Vib (Bot) 5 0.352191D+00 -0.453222 -1.043582 Vib (Bot) 6 0.271914D+00 -0.565569 -1.302270 Vib (V=0) 0.497704D+01 0.696971 1.604836 Vib (V=0) 1 0.181083D+01 0.257878 0.593787 Vib (V=0) 2 0.133966D+01 0.126996 0.292419 Vib (V=0) 3 0.126415D+01 0.101797 0.234397 Vib (V=0) 4 0.114608D+01 0.059214 0.136344 Vib (V=0) 5 0.111159D+01 0.045943 0.105789 Vib (V=0) 6 0.106915D+01 0.029041 0.066868 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140920D+06 5.148972 11.855945 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003063 0.000015733 -0.000009315 2 6 -0.000001470 0.000011755 -0.000007327 3 6 -0.000004187 -0.000007574 0.000021262 4 1 0.000003988 0.000007876 0.000003139 5 6 -0.000005340 -0.000006648 -0.000007526 6 1 0.000001068 0.000000666 -0.000003800 7 1 -0.000003269 0.000000141 0.000002214 8 1 0.000000587 -0.000004527 0.000000231 9 6 0.000005229 -0.000006772 -0.000008659 10 1 0.000000329 -0.000001515 -0.000001239 11 1 0.000003014 0.000005671 0.000000205 12 6 -0.000009929 -0.000017437 0.000004022 13 1 0.000002054 0.000009085 0.000001147 14 1 -0.000002573 0.000001954 0.000003526 15 1 0.000006686 -0.000007743 0.000005096 16 1 0.000006875 -0.000000665 -0.000002975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021262 RMS 0.000006838 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011970 RMS 0.000003341 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 --- -0.07231 0.00229 0.01414 0.01505 0.01851 Eigenvalues --- 0.02140 0.02468 0.02967 0.03364 0.03368 Eigenvalues --- 0.03855 0.03920 0.04371 0.05596 0.06056 Eigenvalues --- 0.06095 0.06480 0.06620 0.06803 0.06936 Eigenvalues --- 0.07564 0.08194 0.09015 0.12007 0.14430 Eigenvalues --- 0.15039 0.17343 0.20693 0.38482 0.39310 Eigenvalues --- 0.39344 0.39535 0.39624 0.39644 0.39764 Eigenvalues --- 0.40463 0.40575 0.40580 0.40862 0.51098 Eigenvalues --- 0.51579 0.55951 Eigenvectors required to have negative eigenvalues: R7 R3 D42 D40 D6 1 -0.57679 -0.57676 0.17679 -0.17656 0.16150 D20 R14 D5 D21 R10 1 -0.16145 0.15217 0.14440 -0.14434 -0.13811 Angle between quadratic step and forces= 72.05 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036004 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58894 -0.00001 0.00000 0.00000 0.00000 2.58895 R2 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R3 4.17558 0.00001 0.00000 -0.00011 -0.00011 4.17547 R4 2.02348 0.00001 0.00000 0.00002 0.00002 2.02349 R5 2.58893 0.00000 0.00000 0.00002 0.00002 2.58895 R6 2.03012 0.00000 0.00000 -0.00001 -0.00001 2.03011 R7 4.17552 0.00000 0.00000 -0.00006 -0.00006 4.17547 R8 2.02347 0.00001 0.00000 0.00002 0.00002 2.02349 R9 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R10 2.63511 0.00001 0.00000 0.00001 0.00001 2.63512 R11 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R12 2.02351 0.00000 0.00000 0.00000 0.00000 2.02351 R13 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R14 2.60000 0.00001 0.00000 0.00004 0.00004 2.60004 R15 2.02351 0.00000 0.00000 0.00000 0.00000 2.02351 R16 2.02912 0.00000 0.00000 -0.00001 -0.00001 2.02912 A1 2.09370 0.00000 0.00000 0.00003 0.00003 2.09373 A2 1.77322 0.00001 0.00000 -0.00005 -0.00005 1.77317 A3 2.10879 0.00000 0.00000 -0.00001 -0.00001 2.10878 A4 1.80519 0.00000 0.00000 -0.00002 -0.00002 1.80517 A5 2.00109 0.00000 0.00000 -0.00002 -0.00002 2.00107 A6 1.49927 0.00000 0.00000 0.00008 0.00008 1.49935 A7 2.09376 0.00000 0.00000 -0.00002 -0.00002 2.09373 A8 1.77305 0.00000 0.00000 0.00011 0.00011 1.77317 A9 2.10877 0.00000 0.00000 0.00000 0.00000 2.10878 A10 1.80520 0.00000 0.00000 -0.00003 -0.00003 1.80517 A11 2.00105 0.00000 0.00000 0.00001 0.00001 2.00107 A12 1.49942 0.00000 0.00000 -0.00007 -0.00007 1.49935 A13 2.07543 0.00000 0.00000 0.00004 0.00004 2.07547 A14 2.12015 -0.00001 0.00000 -0.00007 -0.00007 2.12008 A15 2.06421 0.00000 0.00000 0.00005 0.00005 2.06427 A16 2.12009 0.00000 0.00000 -0.00001 -0.00001 2.12008 A17 2.07548 0.00000 0.00000 -0.00001 -0.00001 2.07547 A18 2.06423 0.00000 0.00000 0.00004 0.00004 2.06427 A19 1.60167 0.00000 0.00000 -0.00014 -0.00014 1.60154 A20 1.58840 0.00000 0.00000 0.00014 0.00014 1.58854 A21 1.90486 0.00000 0.00000 0.00003 0.00003 1.90489 A22 2.01004 0.00000 0.00000 0.00000 0.00000 2.01004 A23 2.09397 0.00000 0.00000 0.00001 0.00001 2.09397 A24 2.09013 0.00000 0.00000 -0.00002 -0.00002 2.09010 A25 1.90495 0.00000 0.00000 -0.00006 -0.00006 1.90489 A26 1.60142 0.00000 0.00000 0.00011 0.00011 1.60154 A27 1.58868 0.00000 0.00000 -0.00014 -0.00014 1.58854 A28 2.09399 0.00000 0.00000 -0.00002 -0.00002 2.09397 A29 2.09005 0.00000 0.00000 0.00006 0.00006 2.09010 A30 2.01005 0.00000 0.00000 0.00000 0.00000 2.01004 D1 -0.09279 0.00000 0.00000 0.00010 0.00010 -0.09269 D2 -2.99969 0.00000 0.00000 -0.00003 -0.00003 -2.99972 D3 1.88077 0.00000 0.00000 0.00006 0.00006 1.88083 D4 -1.02613 0.00000 0.00000 -0.00008 -0.00008 -1.02620 D5 -2.79410 0.00000 0.00000 0.00012 0.00012 -2.79398 D6 0.58218 0.00000 0.00000 -0.00001 -0.00001 0.58217 D7 0.88160 0.00000 0.00000 0.00072 0.00072 0.88231 D8 -1.25938 0.00000 0.00000 0.00070 0.00070 -1.25868 D9 3.01286 0.00000 0.00000 0.00070 0.00070 3.01356 D10 3.06274 0.00000 0.00000 0.00072 0.00072 3.06346 D11 0.92176 0.00000 0.00000 0.00070 0.00070 0.92246 D12 -1.08919 0.00000 0.00000 0.00071 0.00071 -1.08848 D13 -1.22407 0.00000 0.00000 0.00071 0.00071 -1.22335 D14 2.91814 0.00000 0.00000 0.00070 0.00070 2.91884 D15 0.90719 0.00000 0.00000 0.00070 0.00070 0.90789 D16 2.99973 0.00000 0.00000 0.00000 0.00000 2.99972 D17 0.09280 0.00000 0.00000 -0.00011 -0.00011 0.09269 D18 1.02624 0.00000 0.00000 -0.00004 -0.00004 1.02620 D19 -1.88069 0.00000 0.00000 -0.00014 -0.00014 -1.88083 D20 -0.58215 0.00000 0.00000 -0.00002 -0.00002 -0.58217 D21 2.79411 0.00000 0.00000 -0.00013 -0.00013 2.79398 D22 1.25808 0.00000 0.00000 0.00060 0.00060 1.25868 D23 -3.01416 0.00000 0.00000 0.00060 0.00060 -3.01356 D24 -0.88296 0.00000 0.00000 0.00064 0.00064 -0.88231 D25 -0.92305 0.00000 0.00000 0.00059 0.00059 -0.92246 D26 1.08789 0.00000 0.00000 0.00059 0.00059 1.08848 D27 -3.06409 0.00000 0.00000 0.00063 0.00063 -3.06346 D28 -2.91943 0.00000 0.00000 0.00059 0.00059 -2.91884 D29 -0.90849 0.00000 0.00000 0.00059 0.00059 -0.90789 D30 1.22272 0.00000 0.00000 0.00063 0.00063 1.22335 D31 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D32 2.90852 0.00000 0.00000 -0.00003 -0.00003 2.90849 D33 -2.90822 0.00000 0.00000 -0.00026 -0.00026 -2.90849 D34 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D35 0.00076 0.00000 0.00000 -0.00076 -0.00076 0.00000 D36 1.81152 0.00000 0.00000 -0.00066 -0.00066 1.81086 D37 -1.79210 0.00000 0.00000 -0.00056 -0.00056 -1.79266 D38 -1.81025 0.00000 0.00000 -0.00061 -0.00061 -1.81086 D39 0.00051 0.00000 0.00000 -0.00051 -0.00051 0.00000 D40 2.68008 0.00000 0.00000 -0.00041 -0.00041 2.67966 D41 1.79324 0.00000 0.00000 -0.00057 -0.00057 1.79266 D42 -2.67918 -0.00001 0.00000 -0.00048 -0.00048 -2.67966 D43 0.00038 0.00000 0.00000 -0.00038 -0.00038 0.00000 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001182 0.001800 YES RMS Displacement 0.000360 0.001200 YES Predicted change in Energy=-1.609750D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.37 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,12) 2.2096 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0708 -DE/DX = 0.0 ! ! R5 R(2,5) 1.37 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0743 -DE/DX = 0.0 ! ! R7 R(2,9) 2.2096 -DE/DX = 0.0 ! ! R8 R(2,15) 1.0708 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0745 -DE/DX = 0.0 ! ! R10 R(3,5) 1.3944 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0745 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0708 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0738 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3759 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0708 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0738 -DE/DX = 0.0 ! ! A1 A(3,1,8) 119.9603 -DE/DX = 0.0 ! ! A2 A(3,1,12) 101.5978 -DE/DX = 0.0 ! ! A3 A(3,1,16) 120.8246 -DE/DX = 0.0 ! ! A4 A(8,1,12) 103.4299 -DE/DX = 0.0 ! ! A5 A(8,1,16) 114.6539 -DE/DX = 0.0 ! ! A6 A(12,1,16) 85.9018 -DE/DX = 0.0 ! ! A7 A(5,2,7) 119.9633 -DE/DX = 0.0 ! ! A8 A(5,2,9) 101.5886 -DE/DX = 0.0 ! ! A9 A(5,2,15) 120.8238 -DE/DX = 0.0 ! ! A10 A(7,2,9) 103.4305 -DE/DX = 0.0 ! ! A11 A(7,2,15) 114.6518 -DE/DX = 0.0 ! ! A12 A(9,2,15) 85.9106 -DE/DX = 0.0 ! ! A13 A(1,3,4) 118.9135 -DE/DX = 0.0 ! ! A14 A(1,3,5) 121.4758 -DE/DX = 0.0 ! ! A15 A(4,3,5) 118.2707 -DE/DX = 0.0 ! ! A16 A(2,5,3) 121.4723 -DE/DX = 0.0 ! ! A17 A(2,5,6) 118.9164 -DE/DX = 0.0 ! ! A18 A(3,5,6) 118.2715 -DE/DX = 0.0 ! ! A19 A(2,9,10) 91.7691 -DE/DX = 0.0 ! ! A20 A(2,9,11) 91.0087 -DE/DX = 0.0 ! ! A21 A(2,9,12) 109.1403 -DE/DX = 0.0 ! ! A22 A(10,9,11) 115.167 -DE/DX = 0.0 ! ! A23 A(10,9,12) 119.9755 -DE/DX = 0.0 ! ! A24 A(11,9,12) 119.7554 -DE/DX = 0.0 ! ! A25 A(1,12,9) 109.1456 -DE/DX = 0.0 ! ! A26 A(1,12,13) 91.7548 -DE/DX = 0.0 ! ! A27 A(1,12,14) 91.0249 -DE/DX = 0.0 ! ! A28 A(9,12,13) 119.9767 -DE/DX = 0.0 ! ! A29 A(9,12,14) 119.7508 -DE/DX = 0.0 ! ! A30 A(13,12,14) 115.1671 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -5.3166 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) -171.8697 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) 107.7604 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) -58.7927 -DE/DX = 0.0 ! ! D5 D(16,1,3,4) -160.0903 -DE/DX = 0.0 ! ! D6 D(16,1,3,5) 33.3566 -DE/DX = 0.0 ! ! D7 D(3,1,12,9) 50.5119 -DE/DX = 0.0 ! ! D8 D(3,1,12,13) -72.1572 -DE/DX = 0.0 ! ! D9 D(3,1,12,14) 172.624 -DE/DX = 0.0 ! ! D10 D(8,1,12,9) 175.4819 -DE/DX = 0.0 ! ! D11 D(8,1,12,13) 52.8128 -DE/DX = 0.0 ! ! D12 D(8,1,12,14) -62.4059 -DE/DX = 0.0 ! ! D13 D(16,1,12,9) -70.1338 -DE/DX = 0.0 ! ! D14 D(16,1,12,13) 167.1971 -DE/DX = 0.0 ! ! D15 D(16,1,12,14) 51.9783 -DE/DX = 0.0 ! ! D16 D(7,2,5,3) 171.8716 -DE/DX = 0.0 ! ! D17 D(7,2,5,6) 5.3172 -DE/DX = 0.0 ! ! D18 D(9,2,5,3) 58.7991 -DE/DX = 0.0 ! ! D19 D(9,2,5,6) -107.7553 -DE/DX = 0.0 ! ! D20 D(15,2,5,3) -33.355 -DE/DX = 0.0 ! ! D21 D(15,2,5,6) 160.0906 -DE/DX = 0.0 ! ! D22 D(5,2,9,10) 72.0829 -DE/DX = 0.0 ! ! D23 D(5,2,9,11) -172.6987 -DE/DX = 0.0 ! ! D24 D(5,2,9,12) -50.5897 -DE/DX = 0.0 ! ! D25 D(7,2,9,10) -52.8867 -DE/DX = 0.0 ! ! D26 D(7,2,9,11) 62.3317 -DE/DX = 0.0 ! ! D27 D(7,2,9,12) -175.5593 -DE/DX = 0.0 ! ! D28 D(15,2,9,10) -167.2708 -DE/DX = 0.0 ! ! D29 D(15,2,9,11) -52.0524 -DE/DX = 0.0 ! ! D30 D(15,2,9,12) 70.0566 -DE/DX = 0.0 ! ! D31 D(1,3,5,2) 0.0077 -DE/DX = 0.0 ! ! D32 D(1,3,5,6) 166.6459 -DE/DX = 0.0 ! ! D33 D(4,3,5,2) -166.6289 -DE/DX = 0.0 ! ! D34 D(4,3,5,6) 0.0093 -DE/DX = 0.0 ! ! D35 D(2,9,12,1) 0.0433 -DE/DX = 0.0 ! ! D36 D(2,9,12,13) 103.7924 -DE/DX = 0.0 ! ! D37 D(2,9,12,14) -102.6798 -DE/DX = 0.0 ! ! D38 D(10,9,12,1) -103.7197 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) 0.0294 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 153.5572 -DE/DX = 0.0 ! ! D41 D(11,9,12,1) 102.7449 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) -153.5059 -DE/DX = 0.0 ! ! D43 D(11,9,12,14) 0.0218 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RHF|3-21G*|C6H10|SM1712|19-Oct-201 5|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G* Freq|| Title Card Required||0,1|C,0.542601958,0.3903994065,1.4131762259|C,0.5 469177628,0.38938954,-1.4118573069|C,-0.1531546039,1.3280376339,0.6964 574687|H,-0.8786224655,1.9367552246,1.2040407916|C,-0.1509729935,1.327 5998235,-0.6979826052|H,-0.8747447456,1.9361106216,-1.2082292807|H,0.4 289890133,0.3293741586,-2.477969845|H,0.4212476508,0.3311118566,2.4789 404945|C,-0.3656291159,-1.4882891826,-0.6880623968|H,-1.2719149381,-1. 2933314469,-1.2240131022|H,0.3634201208,-2.0699556704,-1.2201522126|C, -0.367031839,-1.4881149462,0.6877984014|H,-1.2744967235,-1.2934903105, 1.221869502|H,0.3611864128,-2.0693970186,1.221448532|H,1.4703569226,-0 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I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 19 15:18:52 2015.