Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/oa1811/Documents/Physical Computational Labs/Diels-Alder/Gau-877.inp" -scrdir="/Users/oa1811/Documents/Physical Computational Labs/Diels-Alder/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 901. 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. 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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: EM64M-G09RevD.01 24-Apr-2013 26-Oct-2013 ****************************************** %chk=OJA_DA_TS_Guess_8.chk --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- Diels Alder TS Opt&Freq ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.92548 1.77444 -0.08638 H -3.57588 0.94021 0.07472 C -2.2992 1.80549 -1.27868 H -2.51801 0.99265 -1.93923 C -1.25831 2.81597 -1.78036 H -1.7099 3.68858 -2.20408 H -0.69808 2.29553 -2.52881 C -2.76904 2.74108 1.09572 H -3.05574 2.17866 1.95965 H -3.3928 3.60515 0.9998 C 0.12546 3.53811 -0.07346 H 1.03022 2.96693 -0.08115 H 0.34691 4.57173 -0.23929 C -0.59423 3.50244 1.29667 H -0.62712 4.52344 1.61504 H -0.07465 2.91215 2.02228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3471 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.535 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.535 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.07 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.313 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.07 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.07 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.313 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5481 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.7095 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 115.9115 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 128.2933 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 115.7095 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 128.2933 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 115.9115 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 112.3394 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 105.2757 calculate D2E/DX2 analytically ! ! A9 A(3,5,11) 111.7173 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.9159 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 106.8645 calculate D2E/DX2 analytically ! ! A12 A(7,5,11) 110.7822 calculate D2E/DX2 analytically ! ! A13 A(1,8,9) 105.2757 calculate D2E/DX2 analytically ! ! A14 A(1,8,10) 112.3394 calculate D2E/DX2 analytically ! ! A15 A(1,8,14) 111.7173 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 109.9159 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 110.7822 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 106.8645 calculate D2E/DX2 analytically ! ! A19 A(5,11,12) 109.5063 calculate D2E/DX2 analytically ! ! A20 A(5,11,13) 108.1226 calculate D2E/DX2 analytically ! ! A21 A(5,11,14) 111.5812 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 109.8497 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 112.7778 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 104.8116 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 111.5812 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 108.1226 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 109.5063 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 104.8115 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 112.7778 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.8497 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -176.4646 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) 176.4646 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 21.126 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) -98.4778 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,14) 141.437 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,9) -155.3326 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,10) 85.0636 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,14) -35.0216 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) -85.0636 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) 155.3326 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,11) 35.0216 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) 98.4778 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,7) -21.126 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,11) -141.437 calculate D2E/DX2 analytically ! ! D17 D(3,5,11,12) 96.6073 calculate D2E/DX2 analytically ! ! D18 D(3,5,11,13) -143.7249 calculate D2E/DX2 analytically ! ! D19 D(3,5,11,14) -28.9711 calculate D2E/DX2 analytically ! ! D20 D(6,5,11,12) -140.145 calculate D2E/DX2 analytically ! ! D21 D(6,5,11,13) -20.4771 calculate D2E/DX2 analytically ! ! D22 D(6,5,11,14) 94.2767 calculate D2E/DX2 analytically ! ! D23 D(7,5,11,12) -20.4246 calculate D2E/DX2 analytically ! ! D24 D(7,5,11,13) 99.2432 calculate D2E/DX2 analytically ! ! D25 D(7,5,11,14) -146.003 calculate D2E/DX2 analytically ! ! D26 D(1,8,14,11) 28.9711 calculate D2E/DX2 analytically ! ! D27 D(1,8,14,15) 143.7249 calculate D2E/DX2 analytically ! ! D28 D(1,8,14,16) -96.6073 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) 146.003 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) -99.2432 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 20.4246 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) -94.2767 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) 20.4771 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) 140.145 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,8) 0.0 calculate D2E/DX2 analytically ! ! D36 D(5,11,14,15) -116.7816 calculate D2E/DX2 analytically ! ! D37 D(5,11,14,16) 123.7485 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) -123.7485 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 119.4699 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) 116.7816 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -119.4699 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -2.925483 1.774438 -0.086378 2 1 0 -3.575877 0.940210 0.074719 3 6 0 -2.299202 1.805485 -1.278677 4 1 0 -2.518007 0.992653 -1.939229 5 6 0 -1.258313 2.815975 -1.780362 6 1 0 -1.709895 3.688579 -2.204077 7 1 0 -0.698080 2.295534 -2.528814 8 6 0 -2.769037 2.741083 1.095718 9 1 0 -3.055744 2.178656 1.959648 10 1 0 -3.392805 3.605151 0.999804 11 6 0 0.125462 3.538114 -0.073464 12 1 0 1.030220 2.966928 -0.081150 13 1 0 0.346912 4.571731 -0.239285 14 6 0 -0.594233 3.502436 1.296673 15 1 0 -0.627116 4.523445 1.615045 16 1 0 -0.074653 2.912155 2.022279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.347133 2.051897 0.000000 4 H 2.051897 2.275484 1.070000 0.000000 5 C 2.594964 3.511541 1.535001 2.221839 0.000000 6 H 3.102618 4.028440 2.179379 2.826872 1.070000 7 H 3.346395 4.110597 2.089637 2.314572 1.070000 8 C 1.535001 2.221839 2.594964 3.511541 3.249574 9 H 2.089637 2.314572 3.346395 4.110597 4.198167 10 H 2.179379 2.826872 3.102618 4.028440 3.592795 11 C 3.524059 4.524487 3.214582 4.116841 2.312967 12 H 4.131543 5.034681 3.723986 4.465437 2.854381 13 H 4.307761 5.354887 3.966657 4.889516 2.834491 14 C 3.214582 4.116841 3.524059 4.524487 3.221859 15 H 3.966657 4.889516 4.307761 5.354887 3.852615 16 H 3.723986 4.465437 4.131543 5.034681 3.983764 6 7 8 9 10 6 H 0.000000 7 H 1.752084 0.000000 8 C 3.592795 4.198167 0.000000 9 H 4.629015 5.071344 1.070000 0.000000 10 H 3.619944 4.629015 1.070000 1.752084 0.000000 11 C 2.816148 2.872450 3.221859 4.012698 3.678940 12 H 3.540598 3.070643 3.983764 4.634796 4.597710 13 H 2.978392 3.393379 3.852615 4.705336 4.056489 14 C 3.678940 4.012698 2.312967 2.872450 2.816148 15 H 4.056489 4.705336 2.834491 3.393379 2.978392 16 H 4.597710 4.634796 2.854381 3.070643 3.540598 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.751374 0.000000 14 C 1.548067 2.196364 2.094830 0.000000 15 H 2.094830 2.836650 2.095138 1.070000 0.000000 16 H 2.196364 2.376585 2.836650 1.070000 1.751374 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 -0.478968 1.432651 0.673567 2 1 0 -1.079371 2.186944 1.137742 3 6 0 -0.478968 1.432651 -0.673567 4 1 0 -1.079371 2.186944 -1.137742 5 6 0 0.211765 0.445586 -1.624787 6 1 0 1.232896 0.706155 -1.809972 7 1 0 -0.347598 0.493561 -2.535672 8 6 0 0.211765 0.445586 1.624787 9 1 0 -0.347598 0.493561 2.535672 10 1 0 1.232896 0.706155 1.809972 11 6 0 0.211765 -1.705236 -0.774033 12 1 0 -0.608540 -2.253315 -1.188293 13 1 0 1.135246 -2.171348 -1.047569 14 6 0 0.211765 -1.705236 0.774033 15 1 0 1.135246 -2.171348 1.047569 16 1 0 -0.608540 -2.253315 1.188293 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9828185 2.9504625 1.8303451 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2916380133 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.77D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (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=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.455160052 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0124 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=27978220. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.18D-01 1.26D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 5.05D-02 1.01D-01. 24 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 9.25D-04 5.53D-03. 24 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 1.01D-05 6.20D-04. 24 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 3.81D-08 3.43D-05. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 4.92D-11 8.19D-07. 6 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 4.10D-14 3.29D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 150 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') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (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 -- -10.20211 -10.20191 -10.20125 -10.20125 -10.18198 Alpha occ. eigenvalues -- -10.18119 -0.77826 -0.73065 -0.69833 -0.63139 Alpha occ. eigenvalues -- -0.58045 -0.50704 -0.46309 -0.44620 -0.40990 Alpha occ. eigenvalues -- -0.39890 -0.37076 -0.36335 -0.34809 -0.33836 Alpha occ. eigenvalues -- -0.29342 -0.23217 -0.22549 Alpha virt. eigenvalues -- -0.03555 -0.00052 0.06924 0.10356 0.12094 Alpha virt. eigenvalues -- 0.14633 0.15386 0.16120 0.17216 0.20499 Alpha virt. eigenvalues -- 0.20893 0.22240 0.22639 0.25135 0.25525 Alpha virt. eigenvalues -- 0.34501 0.40887 0.45713 0.47336 0.54926 Alpha virt. eigenvalues -- 0.56536 0.58349 0.60451 0.60569 0.63941 Alpha virt. eigenvalues -- 0.64333 0.65055 0.67286 0.69373 0.72636 Alpha virt. eigenvalues -- 0.73756 0.79571 0.82717 0.83762 0.89692 Alpha virt. eigenvalues -- 0.90618 0.90911 0.91173 0.91451 0.93325 Alpha virt. eigenvalues -- 0.93414 0.96585 0.96949 0.98790 0.99049 Alpha virt. eigenvalues -- 1.03273 1.08427 1.16911 1.28174 1.28697 Alpha virt. eigenvalues -- 1.41030 1.48849 1.51500 1.55028 1.56857 Alpha virt. eigenvalues -- 1.66095 1.69546 1.78545 1.87294 1.87445 Alpha virt. eigenvalues -- 1.94656 1.95513 1.95756 2.04469 2.05671 Alpha virt. eigenvalues -- 2.11357 2.11737 2.13728 2.15107 2.19804 Alpha virt. eigenvalues -- 2.23418 2.25773 2.33218 2.35016 2.46126 Alpha virt. eigenvalues -- 2.50756 2.51128 2.54921 2.61367 2.77737 Alpha virt. eigenvalues -- 2.97224 4.05747 4.13926 4.20556 4.31228 Alpha virt. eigenvalues -- 4.42333 4.50728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.864805 0.361753 0.660207 -0.041914 -0.038102 -0.005136 2 H 0.361753 0.618267 -0.041914 -0.012770 0.005998 -0.000128 3 C 0.660207 -0.041914 4.864805 0.361753 0.407641 -0.037485 4 H -0.041914 -0.012770 0.361753 0.618267 -0.058968 0.004412 5 C -0.038102 0.005998 0.407641 -0.058968 5.074058 0.374443 6 H -0.005136 -0.000128 -0.037485 0.004412 0.374443 0.556399 7 H 0.004711 -0.000207 -0.040009 -0.004973 0.359925 -0.046238 8 C 0.407641 -0.058968 -0.038102 0.005998 -0.017107 0.001320 9 H -0.040009 -0.004973 0.004711 -0.000207 0.000225 -0.000026 10 H -0.037485 0.004412 -0.005136 -0.000128 0.001320 0.000225 11 C -0.007597 -0.000030 -0.004655 0.001183 0.218768 -0.008869 12 H 0.000176 0.000003 -0.000385 -0.000013 -0.007550 0.000345 13 H 0.000172 0.000002 0.000113 -0.000011 -0.007197 -0.000407 14 C -0.004655 0.001183 -0.007597 -0.000030 -0.008368 -0.000490 15 H 0.000113 -0.000011 0.000172 0.000002 0.000972 0.000037 16 H -0.000385 -0.000013 0.000176 0.000003 0.000781 -0.000009 7 8 9 10 11 12 1 C 0.004711 0.407641 -0.040009 -0.037485 -0.007597 0.000176 2 H -0.000207 -0.058968 -0.004973 0.004412 -0.000030 0.000003 3 C -0.040009 -0.038102 0.004711 -0.005136 -0.004655 -0.000385 4 H -0.004973 0.005998 -0.000207 -0.000128 0.001183 -0.000013 5 C 0.359925 -0.017107 0.000225 0.001320 0.218768 -0.007550 6 H -0.046238 0.001320 -0.000026 0.000225 -0.008869 0.000345 7 H 0.590259 0.000225 -0.000002 -0.000026 -0.006146 -0.000229 8 C 0.000225 5.074058 0.359925 0.374443 -0.008368 0.000781 9 H -0.000002 0.359925 0.590259 -0.046238 0.000363 -0.000017 10 H -0.000026 0.374443 -0.046238 0.556399 -0.000490 -0.000009 11 C -0.006146 -0.008368 0.000363 -0.000490 5.053027 0.375166 12 H -0.000229 0.000781 -0.000017 -0.000009 0.375166 0.569954 13 H 0.000263 0.000972 -0.000018 0.000037 0.374832 -0.048420 14 C 0.000363 0.218768 -0.006146 -0.008869 0.394617 -0.038572 15 H -0.000018 -0.007197 0.000263 -0.000407 -0.047715 0.006133 16 H -0.000017 -0.007550 -0.000229 0.000345 -0.038572 -0.007752 13 14 15 16 1 C 0.000172 -0.004655 0.000113 -0.000385 2 H 0.000002 0.001183 -0.000011 -0.000013 3 C 0.000113 -0.007597 0.000172 0.000176 4 H -0.000011 -0.000030 0.000002 0.000003 5 C -0.007197 -0.008368 0.000972 0.000781 6 H -0.000407 -0.000490 0.000037 -0.000009 7 H 0.000263 0.000363 -0.000018 -0.000017 8 C 0.000972 0.218768 -0.007197 -0.007550 9 H -0.000018 -0.006146 0.000263 -0.000229 10 H 0.000037 -0.008869 -0.000407 0.000345 11 C 0.374832 0.394617 -0.047715 -0.038572 12 H -0.048420 -0.038572 0.006133 -0.007752 13 H 0.588311 -0.047715 -0.012206 0.006133 14 C -0.047715 5.053027 0.374832 0.375166 15 H -0.012206 0.374832 0.588311 -0.048420 16 H 0.006133 0.375166 -0.048420 0.569954 Mulliken charges: 1 1 C -0.124294 2 H 0.127395 3 C -0.124294 4 H 0.127395 5 C -0.306839 6 H 0.161607 7 H 0.142117 8 C -0.306839 9 H 0.142117 10 H 0.161607 11 C -0.295514 12 H 0.150389 13 H 0.145139 14 C -0.295514 15 H 0.145139 16 H 0.150389 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003101 3 C 0.003101 5 C -0.003115 8 C -0.003115 11 C 0.000014 14 C 0.000014 APT charges: 1 1 C -0.505190 2 H 0.532897 3 C -0.505190 4 H 0.532897 5 C -1.017958 6 H 0.466302 7 H 0.508221 8 C -1.017958 9 H 0.508221 10 H 0.466302 11 C -1.016454 12 H 0.521938 13 H 0.510245 14 C -1.016454 15 H 0.510245 16 H 0.521938 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027707 3 C 0.027707 5 C -0.043435 8 C -0.043435 11 C 0.015729 14 C 0.015729 Electronic spatial extent (au): = 711.8481 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0843 Y= -0.1143 Z= 0.0000 Tot= 0.1420 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4674 YY= -34.7989 ZZ= -36.7943 XY= -1.0182 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1139 YY= 1.5546 ZZ= -0.4407 XY= -1.0182 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8984 YYY= -7.0891 ZZZ= 0.0000 XYY= -2.9868 XXY= -0.3808 XXZ= 0.0000 XZZ= -1.4475 YZZ= 4.9956 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.2038 YYYY= -475.6463 ZZZZ= -382.3667 XXXY= 41.5208 XXXZ= 0.0000 YYYX= 31.8929 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.2541 XXZZ= -76.8806 YYZZ= -142.4601 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.1018 N-N= 2.112916380133D+02 E-N=-9.641201449844D+02 KE= 2.315778109935D+02 Symmetry A' KE= 1.190936506450D+02 Symmetry A" KE= 1.124841603485D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.834 -15.616 160.269 0.000 0.000 137.537 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 0.019072952 0.037432165 0.017660516 2 1 -0.007142980 -0.012206752 0.007450053 3 6 0.024559680 0.037704162 0.007215022 4 1 0.002337120 -0.011736789 -0.010597920 5 6 -0.006394516 -0.027659247 0.049059966 6 1 0.000685373 0.020679150 0.005027958 7 1 0.019221018 0.000362529 -0.008631196 8 6 0.037335264 -0.025491401 -0.034191674 9 1 0.003801841 -0.000401857 0.020723442 10 1 0.004083643 0.020847614 -0.001441583 11 6 -0.057129721 -0.014743329 0.012781317 12 1 0.005614172 -0.017119168 -0.010322675 13 1 -0.001151797 0.011904985 -0.021194728 14 6 -0.021600594 -0.012982020 -0.054858129 15 1 -0.018350825 0.011052366 0.011548343 16 1 -0.004940630 -0.017642408 0.009771288 ------------------------------------------------------------------- Cartesian Forces: Max 0.057129721 RMS 0.021516054 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061634325 RMS 0.013396883 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 --- -0.04066 -0.01517 -0.00079 -0.00004 0.00711 Eigenvalues --- 0.01237 0.01605 0.01854 0.02107 0.03037 Eigenvalues --- 0.03062 0.03535 0.03954 0.04084 0.04281 Eigenvalues --- 0.04484 0.05090 0.05274 0.05527 0.05729 Eigenvalues --- 0.06085 0.07613 0.08238 0.11736 0.11965 Eigenvalues --- 0.12445 0.14137 0.15018 0.22840 0.24943 Eigenvalues --- 0.25011 0.39024 0.39227 0.39250 0.39376 Eigenvalues --- 0.39436 0.39585 0.39671 0.39826 0.39845 Eigenvalues --- 0.39882 0.57442 Eigenvectors required to have negative eigenvalues: R8 R11 R14 D14 D6 1 0.65666 0.65666 -0.12218 0.11381 -0.11381 D9 D11 D39 D43 R3 1 -0.09504 0.09504 0.07808 -0.07808 -0.06556 RFO step: Lambda0=4.474010858D-02 Lambda=-7.26015893D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.279 Iteration 1 RMS(Cart)= 0.03740743 RMS(Int)= 0.00265130 Iteration 2 RMS(Cart)= 0.00363265 RMS(Int)= 0.00059318 Iteration 3 RMS(Cart)= 0.00000249 RMS(Int)= 0.00059318 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059318 ClnCor: largest displacement from symmetrization is 1.93D-01 for atom 15. 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 2.02201 0.01498 0.00000 0.00891 0.00891 2.03092 R2 2.54571 0.00100 0.00000 0.01214 0.01238 2.55809 R3 2.90073 -0.03582 0.00000 -0.05249 -0.05221 2.84852 R4 2.02201 0.01498 0.00000 0.00976 0.00976 2.03176 R5 2.90073 -0.03582 0.00000 -0.06645 -0.06643 2.83431 R6 2.02201 0.01458 0.00000 0.00668 0.00668 2.02868 R7 2.02201 0.01592 0.00000 0.00879 0.00879 2.03079 R8 4.37087 -0.06163 0.00000 0.22359 0.22344 4.59432 R9 2.02201 0.01592 0.00000 0.00922 0.00922 2.03123 R10 2.02201 0.01458 0.00000 0.00762 0.00762 2.02962 R11 4.37087 -0.06163 0.00000 -0.05442 -0.05446 4.31642 R12 2.02201 0.01396 0.00000 0.00685 0.00685 2.02885 R13 2.02201 0.01455 0.00000 0.00743 0.00743 2.02944 R14 2.92542 -0.02737 0.00000 -0.07366 -0.07390 2.85153 R15 2.02201 0.01455 0.00000 0.00830 0.00830 2.03030 R16 2.02201 0.01396 0.00000 0.00750 0.00750 2.02950 A1 2.01951 0.00349 0.00000 -0.00624 -0.00646 2.01305 A2 2.02304 -0.00511 0.00000 -0.00662 -0.00683 2.01621 A3 2.23914 0.00154 0.00000 0.01212 0.01247 2.25161 A4 2.01951 0.00349 0.00000 -0.00611 -0.00618 2.01333 A5 2.23914 0.00154 0.00000 0.00608 0.00614 2.24528 A6 2.02304 -0.00511 0.00000 -0.00073 -0.00081 2.02222 A7 1.96069 0.00931 0.00000 0.04598 0.04399 2.00468 A8 1.83741 0.00966 0.00000 0.02996 0.02945 1.86686 A9 1.94983 -0.00610 0.00000 -0.03842 -0.03853 1.91130 A10 1.91839 0.00290 0.00000 0.02026 0.01870 1.93710 A11 1.86514 -0.00872 0.00000 -0.05398 -0.05339 1.81175 A12 1.93351 -0.00687 0.00000 -0.00130 -0.00084 1.93268 A13 1.83741 0.00966 0.00000 0.01525 0.01512 1.85253 A14 1.96069 0.00931 0.00000 0.03030 0.03036 1.99105 A15 1.94983 -0.00610 0.00000 0.00984 0.01012 1.95995 A16 1.91839 0.00290 0.00000 0.01015 0.00895 1.92735 A17 1.93351 -0.00687 0.00000 -0.02406 -0.02428 1.90923 A18 1.86514 -0.00872 0.00000 -0.04068 -0.04097 1.82417 A19 1.91125 -0.00961 0.00000 -0.03451 -0.03388 1.87737 A20 1.88709 -0.01223 0.00000 -0.04001 -0.03968 1.84741 A21 1.94746 0.00447 0.00000 -0.01925 -0.01972 1.92774 A22 1.91724 0.00379 0.00000 0.02184 0.01950 1.93674 A23 1.96834 0.00458 0.00000 0.03375 0.03294 2.00128 A24 1.82931 0.00910 0.00000 0.03900 0.03838 1.86768 A25 1.94746 0.00447 0.00000 0.01711 0.01673 1.96419 A26 1.88709 -0.01223 0.00000 -0.04551 -0.04555 1.84154 A27 1.91125 -0.00961 0.00000 -0.03571 -0.03599 1.87526 A28 1.82931 0.00910 0.00000 0.02589 0.02610 1.85541 A29 1.96834 0.00458 0.00000 0.02261 0.02293 1.99127 A30 1.91724 0.00379 0.00000 0.01554 0.01367 1.93091 D1 0.00000 0.00000 0.00000 -0.00851 -0.00842 -0.00842 D2 -3.07989 0.00167 0.00000 0.00720 0.00724 -3.07265 D3 3.07989 -0.00167 0.00000 -0.02398 -0.02388 3.05600 D4 0.00000 0.00000 0.00000 -0.00827 -0.00823 -0.00823 D5 0.36872 0.00512 0.00000 -0.03283 -0.03263 0.33609 D6 -1.71876 -0.00955 0.00000 -0.07129 -0.07141 -1.79017 D7 2.46854 -0.00053 0.00000 -0.04703 -0.04698 2.42157 D8 -2.71106 0.00654 0.00000 -0.01734 -0.01715 -2.72822 D9 1.48464 -0.00814 0.00000 -0.05580 -0.05594 1.42870 D10 -0.61124 0.00088 0.00000 -0.03155 -0.03150 -0.64274 D11 -1.48464 0.00814 0.00000 0.06010 0.06132 -1.42332 D12 2.71106 -0.00654 0.00000 -0.00844 -0.00918 2.70188 D13 0.61124 -0.00088 0.00000 -0.00437 -0.00463 0.60661 D14 1.71876 0.00955 0.00000 0.07600 0.07720 1.79597 D15 -0.36872 -0.00512 0.00000 0.00745 0.00670 -0.36202 D16 -2.46854 0.00053 0.00000 0.01153 0.01125 -2.45729 D17 1.68612 0.00242 0.00000 0.02900 0.02854 1.71466 D18 -2.50847 -0.00583 0.00000 0.01165 0.01143 -2.49704 D19 -0.50564 0.00039 0.00000 0.02472 0.02436 -0.48128 D20 -2.44599 0.00431 0.00000 0.02581 0.02624 -2.41975 D21 -0.35739 -0.00393 0.00000 0.00846 0.00913 -0.34827 D22 1.64544 0.00228 0.00000 0.02153 0.02206 1.66750 D23 -0.35648 -0.00139 0.00000 0.01666 0.01661 -0.33987 D24 1.73212 -0.00963 0.00000 -0.00069 -0.00051 1.73161 D25 -2.54823 -0.00342 0.00000 0.01238 0.01243 -2.53581 D26 0.50564 -0.00039 0.00000 0.03776 0.03788 0.54352 D27 2.50847 0.00583 0.00000 0.05155 0.05111 2.55958 D28 -1.68612 -0.00242 0.00000 0.02264 0.02322 -1.66289 D29 2.54823 0.00342 0.00000 0.04755 0.04734 2.59557 D30 -1.73212 0.00963 0.00000 0.06134 0.06056 -1.67156 D31 0.35648 0.00139 0.00000 0.03242 0.03268 0.38916 D32 -1.64544 -0.00228 0.00000 0.02140 0.02174 -1.62370 D33 0.35739 0.00393 0.00000 0.03518 0.03497 0.39236 D34 2.44599 -0.00431 0.00000 0.00627 0.00708 2.45307 D35 0.00000 0.00000 0.00000 -0.03177 -0.03153 -0.03153 D36 -2.03822 0.00702 0.00000 -0.00129 -0.00099 -2.03921 D37 2.15982 -0.00580 0.00000 -0.04872 -0.04878 2.11103 D38 -2.15982 0.00580 0.00000 0.00315 0.00399 -2.15583 D39 2.08514 0.01282 0.00000 0.03363 0.03452 2.11967 D40 0.00000 0.00000 0.00000 -0.01380 -0.01327 -0.01327 D41 2.03822 -0.00702 0.00000 -0.06621 -0.06673 1.97150 D42 0.00000 0.00000 0.00000 -0.03573 -0.03619 -0.03619 D43 -2.08514 -0.01282 0.00000 -0.08316 -0.08399 -2.16913 Item Value Threshold Converged? Maximum Force 0.061634 0.000450 NO RMS Force 0.013397 0.000300 NO Maximum Displacement 0.124555 0.001800 NO RMS Displacement 0.039194 0.001200 NO Predicted change in Energy=-7.650420D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.905281 1.792849 -0.081583 2 1 0 -3.539548 0.945711 0.105705 3 6 0 -2.298499 1.806019 -1.291584 4 1 0 -2.513954 0.963557 -1.923891 5 6 0 -1.300830 2.788859 -1.828455 6 1 0 -1.724924 3.693354 -2.221527 7 1 0 -0.726966 2.275349 -2.578027 8 6 0 -2.745634 2.751872 1.070355 9 1 0 -3.033021 2.209519 1.952753 10 1 0 -3.326893 3.650130 0.976490 11 6 0 0.134019 3.557793 -0.022709 12 1 0 1.042846 2.987855 -0.065932 13 1 0 0.322145 4.596611 -0.219668 14 6 0 -0.593723 3.483456 1.297077 15 1 0 -0.669821 4.492941 1.656890 16 1 0 -0.115765 2.856699 2.026555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074715 0.000000 3 C 1.353684 2.057364 0.000000 4 H 2.057903 2.274076 1.075163 0.000000 5 C 2.572521 3.485689 1.499850 2.193743 0.000000 6 H 3.095888 4.032172 2.180784 2.857087 1.073533 7 H 3.348149 4.108646 2.084448 2.311281 1.074649 8 C 1.507373 2.196148 2.583278 3.495319 3.239124 9 H 2.080493 2.294638 3.350829 4.104902 4.199244 10 H 2.178707 2.849099 3.098790 4.036180 3.565730 11 C 3.515087 4.509384 3.255134 4.166091 2.431207 12 H 4.125045 5.019775 3.750139 4.494510 2.939201 13 H 4.277433 5.324248 3.975448 4.913952 2.913797 14 C 3.178389 4.066620 3.524375 4.517944 3.278935 15 H 3.912808 4.819164 4.308787 5.355313 3.930610 16 H 3.654780 4.366213 4.108321 4.994129 4.033619 6 7 8 9 10 6 H 0.000000 7 H 1.770241 0.000000 8 C 3.572776 4.196759 0.000000 9 H 4.619253 5.084308 1.074879 0.000000 10 H 3.577078 4.613484 1.074030 1.764882 0.000000 11 C 2.882508 2.985901 3.183818 3.968681 3.603448 12 H 3.578390 3.154444 3.962249 4.614498 4.540911 13 H 3.002300 3.471418 3.805061 4.655617 3.955010 14 C 3.701925 4.061245 2.284149 2.828958 2.756950 15 H 4.098134 4.780743 2.772065 3.299434 2.869374 16 H 4.619046 4.681208 2.800270 2.989092 3.470376 11 12 13 14 15 11 C 0.000000 12 H 1.073622 0.000000 13 H 1.073932 1.769504 0.000000 14 C 1.508963 2.186727 2.092474 0.000000 15 H 2.083678 2.857732 2.125139 1.074391 0.000000 16 H 2.180231 2.395430 2.874818 1.073968 1.766613 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 -1.416469 0.782531 0.179414 2 1 0 -2.218974 1.327931 0.641515 3 6 0 -1.550494 -0.564468 0.189066 4 1 0 -2.440429 -0.935215 0.665024 5 6 0 -0.584374 -1.605349 -0.293352 6 1 0 -0.602730 -1.782005 -1.352091 7 1 0 -0.797296 -2.507087 0.251078 8 6 0 -0.259798 1.617440 -0.307631 9 1 0 -0.328214 2.555391 0.212879 10 1 0 -0.251628 1.777757 -1.369597 11 6 0 1.690639 -0.860452 0.131166 12 1 0 2.021142 -1.329490 1.038599 13 1 0 2.270549 -1.195996 -0.708146 14 6 0 1.758788 0.646942 0.140456 15 1 0 2.398950 0.925023 -0.676355 16 1 0 2.118875 1.063827 1.062384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0142772 2.9331818 1.8339565 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.8105746373 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.76D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.562209 0.531264 -0.469645 -0.425573 Ang= 111.58 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.462833158 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0122 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 0.013087765 0.030379796 0.013994460 2 1 -0.003380707 -0.010587615 0.006671593 3 6 0.018257116 0.031024036 0.003521816 4 1 0.003579832 -0.010560357 -0.006751841 5 6 -0.005787838 -0.023651943 0.037681429 6 1 0.002424572 0.017615645 0.007460927 7 1 0.015294154 0.002095177 -0.007240708 8 6 0.031791754 -0.021373376 -0.025538254 9 1 0.002685774 0.001742908 0.016860068 10 1 0.006528352 0.017380761 -0.001753211 11 6 -0.043897244 -0.010555255 0.011958323 12 1 0.002876352 -0.014766529 -0.010040187 13 1 -0.001887408 0.008207462 -0.019294552 14 6 -0.018659029 -0.008858986 -0.044101798 15 1 -0.017004859 0.007054898 0.009940020 16 1 -0.005908585 -0.015146621 0.006631915 ------------------------------------------------------------------- Cartesian Forces: Max 0.044101798 RMS 0.017346378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055043098 RMS 0.011322892 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 --- -0.04299 -0.01376 -0.00056 -0.00013 0.00711 Eigenvalues --- 0.01231 0.01604 0.01854 0.02107 0.03031 Eigenvalues --- 0.03062 0.03533 0.03947 0.04076 0.04259 Eigenvalues --- 0.04482 0.05090 0.05265 0.05516 0.05731 Eigenvalues --- 0.06077 0.07606 0.08237 0.11730 0.11950 Eigenvalues --- 0.12429 0.14108 0.15016 0.22901 0.24937 Eigenvalues --- 0.25008 0.39024 0.39227 0.39250 0.39376 Eigenvalues --- 0.39436 0.39585 0.39671 0.39826 0.39843 Eigenvalues --- 0.39876 0.57430 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D6 R14 1 -0.66143 -0.64174 -0.12513 0.12027 0.11940 D11 D9 D43 D39 A11 1 -0.10574 0.10076 0.08610 -0.08298 0.06628 RFO step: Lambda0=3.440666126D-02 Lambda=-6.23510622D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.289 Iteration 1 RMS(Cart)= 0.03938918 RMS(Int)= 0.00268091 Iteration 2 RMS(Cart)= 0.00368583 RMS(Int)= 0.00063725 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00063725 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03092 0.01150 0.00000 0.00725 0.00725 2.03817 R2 2.55809 0.00186 0.00000 0.01341 0.01368 2.57177 R3 2.84852 -0.02832 0.00000 -0.04440 -0.04408 2.80444 R4 2.03176 0.01153 0.00000 0.00821 0.00821 2.03997 R5 2.83431 -0.02785 0.00000 -0.05698 -0.05695 2.77735 R6 2.02868 0.01115 0.00000 0.00492 0.00492 2.03360 R7 2.03079 0.01222 0.00000 0.00708 0.00708 2.03787 R8 4.59432 -0.05164 0.00000 0.22349 0.22332 4.81764 R9 2.03123 0.01224 0.00000 0.00766 0.00766 2.03889 R10 2.02962 0.01116 0.00000 0.00607 0.00607 2.03569 R11 4.31642 -0.05504 0.00000 -0.07905 -0.07909 4.23733 R12 2.02885 0.01068 0.00000 0.00520 0.00520 2.03405 R13 2.02944 0.01115 0.00000 0.00583 0.00583 2.03527 R14 2.85153 -0.02142 0.00000 -0.06402 -0.06427 2.78725 R15 2.03030 0.01116 0.00000 0.00676 0.00676 2.03707 R16 2.02950 0.01071 0.00000 0.00610 0.00610 2.03561 A1 2.01305 0.00273 0.00000 -0.00664 -0.00690 2.00615 A2 2.01621 -0.00382 0.00000 -0.00625 -0.00650 2.00971 A3 2.25161 0.00099 0.00000 0.01189 0.01231 2.26392 A4 2.01333 0.00260 0.00000 -0.00683 -0.00692 2.00641 A5 2.24528 0.00111 0.00000 0.00644 0.00652 2.25180 A6 2.02222 -0.00381 0.00000 -0.00066 -0.00078 2.02145 A7 2.00468 0.00820 0.00000 0.04430 0.04188 2.04656 A8 1.86686 0.00818 0.00000 0.02748 0.02692 1.89377 A9 1.91130 -0.00565 0.00000 -0.04075 -0.04079 1.87052 A10 1.93710 0.00194 0.00000 0.01866 0.01716 1.95425 A11 1.81175 -0.00841 0.00000 -0.05766 -0.05691 1.75483 A12 1.93268 -0.00539 0.00000 0.00445 0.00492 1.93760 A13 1.85253 0.00829 0.00000 0.01404 0.01392 1.86645 A14 1.99105 0.00808 0.00000 0.02913 0.02923 2.02028 A15 1.95995 -0.00459 0.00000 0.01428 0.01462 1.97457 A16 1.92735 0.00196 0.00000 0.00770 0.00647 1.93382 A17 1.90923 -0.00620 0.00000 -0.02571 -0.02593 1.88330 A18 1.82417 -0.00826 0.00000 -0.04167 -0.04204 1.78213 A19 1.87737 -0.00884 0.00000 -0.03442 -0.03365 1.84372 A20 1.84741 -0.01095 0.00000 -0.03993 -0.03950 1.80791 A21 1.92774 0.00352 0.00000 -0.02116 -0.02163 1.90610 A22 1.93674 0.00258 0.00000 0.01950 0.01710 1.95384 A23 2.00128 0.00443 0.00000 0.03348 0.03248 2.03377 A24 1.86768 0.00812 0.00000 0.03662 0.03579 1.90347 A25 1.96419 0.00414 0.00000 0.01931 0.01886 1.98305 A26 1.84154 -0.01136 0.00000 -0.04714 -0.04712 1.79442 A27 1.87526 -0.00884 0.00000 -0.03590 -0.03613 1.83913 A28 1.85541 0.00832 0.00000 0.02496 0.02515 1.88056 A29 1.99127 0.00425 0.00000 0.02179 0.02209 2.01337 A30 1.93091 0.00254 0.00000 0.01278 0.01087 1.94178 D1 -0.00842 -0.00011 0.00000 -0.00912 -0.00899 -0.01741 D2 -3.07265 0.00179 0.00000 0.00843 0.00851 -3.06414 D3 3.05600 -0.00196 0.00000 -0.02606 -0.02589 3.03011 D4 -0.00823 -0.00006 0.00000 -0.00851 -0.00840 -0.01662 D5 0.33609 0.00352 0.00000 -0.03191 -0.03174 0.30435 D6 -1.79017 -0.00979 0.00000 -0.06951 -0.06955 -1.85972 D7 2.42157 -0.00138 0.00000 -0.04629 -0.04619 2.37537 D8 -2.72822 0.00513 0.00000 -0.01494 -0.01479 -2.74301 D9 1.42870 -0.00818 0.00000 -0.05253 -0.05260 1.37610 D10 -0.64274 0.00024 0.00000 -0.02931 -0.02924 -0.67199 D11 -1.42332 0.00874 0.00000 0.06445 0.06568 -1.35764 D12 2.70188 -0.00552 0.00000 -0.01043 -0.01111 2.69077 D13 0.60661 -0.00070 0.00000 -0.00914 -0.00939 0.59722 D14 1.79597 0.01041 0.00000 0.08230 0.08353 1.87950 D15 -0.36202 -0.00385 0.00000 0.00742 0.00673 -0.35528 D16 -2.45729 0.00097 0.00000 0.00872 0.00846 -2.44883 D17 1.71466 0.00171 0.00000 0.03005 0.02947 1.74413 D18 -2.49704 -0.00534 0.00000 0.01497 0.01459 -2.48245 D19 -0.48128 -0.00008 0.00000 0.02569 0.02522 -0.45606 D20 -2.41975 0.00355 0.00000 0.02748 0.02805 -2.39170 D21 -0.34827 -0.00350 0.00000 0.01239 0.01317 -0.33510 D22 1.66750 0.00176 0.00000 0.02312 0.02379 1.69129 D23 -0.33987 -0.00162 0.00000 0.01873 0.01870 -0.32117 D24 1.73161 -0.00867 0.00000 0.00364 0.00382 1.73543 D25 -2.53581 -0.00341 0.00000 0.01437 0.01444 -2.52137 D26 0.54352 -0.00003 0.00000 0.03557 0.03567 0.57919 D27 2.55958 0.00527 0.00000 0.04723 0.04675 2.60633 D28 -1.66289 -0.00179 0.00000 0.02090 0.02150 -1.64139 D29 2.59557 0.00345 0.00000 0.04511 0.04486 2.64043 D30 -1.67156 0.00875 0.00000 0.05677 0.05593 -1.61562 D31 0.38916 0.00170 0.00000 0.03043 0.03069 0.41984 D32 -1.62370 -0.00172 0.00000 0.01921 0.01961 -1.60409 D33 0.39236 0.00358 0.00000 0.03088 0.03068 0.42304 D34 2.45307 -0.00348 0.00000 0.00454 0.00544 2.45851 D35 -0.03153 -0.00011 0.00000 -0.03006 -0.02981 -0.06134 D36 -2.03921 0.00644 0.00000 0.00168 0.00198 -2.03724 D37 2.11103 -0.00537 0.00000 -0.04592 -0.04595 2.06508 D38 -2.15583 0.00562 0.00000 0.00736 0.00820 -2.14763 D39 2.11967 0.01216 0.00000 0.03910 0.03999 2.15966 D40 -0.01327 0.00036 0.00000 -0.00850 -0.00794 -0.02121 D41 1.97150 -0.00679 0.00000 -0.06783 -0.06837 1.90312 D42 -0.03619 -0.00024 0.00000 -0.03610 -0.03658 -0.07277 D43 -2.16913 -0.01205 0.00000 -0.08369 -0.08451 -2.25364 Item Value Threshold Converged? Maximum Force 0.055043 0.000450 NO RMS Force 0.011323 0.000300 NO Maximum Displacement 0.141780 0.001800 NO RMS Displacement 0.041210 0.001200 NO Predicted change in Energy=-8.044330D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.883982 1.812271 -0.077831 2 1 0 -3.501899 0.954546 0.136088 3 6 0 -2.299731 1.806531 -1.306948 4 1 0 -2.513565 0.936320 -1.908895 5 6 0 -1.340420 2.761240 -1.879925 6 1 0 -1.731478 3.697041 -2.239673 7 1 0 -0.757851 2.251970 -2.631053 8 6 0 -2.714821 2.764215 1.048034 9 1 0 -2.999892 2.241074 1.947564 10 1 0 -3.251867 3.693849 0.959665 11 6 0 0.140470 3.577100 0.028137 12 1 0 1.051921 3.009756 -0.049023 13 1 0 0.294269 4.618692 -0.198579 14 6 0 -0.599668 3.464952 1.299002 15 1 0 -0.722847 4.459398 1.696393 16 1 0 -0.164490 2.803621 2.029493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078552 0.000000 3 C 1.360922 2.062386 0.000000 4 H 2.063321 2.271363 1.079506 0.000000 5 C 2.555517 3.464165 1.469711 2.169664 0.000000 6 H 3.090984 4.037314 2.183327 2.888365 1.076136 7 H 3.351524 4.107332 2.080640 2.309757 1.078395 8 C 1.484044 2.173946 2.575927 3.482117 3.234491 9 H 2.073531 2.277852 3.357215 4.100142 4.204056 10 H 2.179925 2.871337 3.099365 4.046936 3.547768 11 C 3.503307 4.489576 3.297263 4.215414 2.549385 12 H 4.114138 4.999542 3.776730 4.524483 3.022790 13 H 4.241681 5.286667 3.983160 4.936494 2.991531 14 C 3.137693 4.009670 3.525840 4.510829 3.339086 15 H 3.850410 4.737264 4.306311 5.349472 4.006892 16 H 3.580395 4.259384 4.084761 4.951349 4.082665 6 7 8 9 10 6 H 0.000000 7 H 1.785877 0.000000 8 C 3.556143 4.198549 0.000000 9 H 4.611037 5.098098 1.078932 0.000000 10 H 3.542225 4.603519 1.077240 1.774821 0.000000 11 C 2.943049 3.103908 3.139054 3.915486 3.519847 12 H 3.608132 3.242900 3.930925 4.581966 4.473033 13 H 3.019794 3.553204 3.748033 4.594615 3.843428 14 C 3.722510 4.116027 2.242296 2.771206 2.683599 15 H 4.134143 4.858061 2.694805 3.188884 2.743132 16 H 4.634590 4.730443 2.732948 2.891829 3.386581 11 12 13 14 15 11 C 0.000000 12 H 1.076372 0.000000 13 H 1.077018 1.784679 0.000000 14 C 1.474950 2.179935 2.091169 0.000000 15 H 2.075293 2.880579 2.156575 1.077968 0.000000 16 H 2.167186 2.417100 2.910197 1.077198 1.778852 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321826 0.886940 0.172556 2 1 0 -2.056954 1.511157 0.655478 3 6 0 -1.598368 -0.445448 0.191976 4 1 0 -2.510600 -0.713937 0.702935 5 6 0 -0.779491 -1.567517 -0.288076 6 1 0 -0.758510 -1.743698 -1.349485 7 1 0 -1.055466 -2.452773 0.262467 8 6 0 -0.114546 1.597755 -0.316938 9 1 0 -0.085681 2.551658 0.186382 10 1 0 -0.047666 1.726294 -1.384388 11 6 0 1.658997 -0.953207 0.131163 12 1 0 1.937862 -1.471243 1.032524 13 1 0 2.170412 -1.344037 -0.732361 14 6 0 1.793698 0.515494 0.146966 15 1 0 2.433180 0.795684 -0.674358 16 1 0 2.142633 0.936795 1.074924 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0574541 2.9108965 1.8365310 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.3795381605 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.62D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999197 0.003067 -0.000714 0.039940 Ang= 4.59 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.470806954 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0118 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 0.007628757 0.024306212 0.011525087 2 1 -0.000214645 -0.009308228 0.005944695 3 6 0.013197894 0.024948100 0.000764030 4 1 0.004882807 -0.009581622 -0.003578380 5 6 -0.005691727 -0.019977147 0.026998175 6 1 0.004067677 0.015086541 0.009742105 7 1 0.011601199 0.003265156 -0.006461261 8 6 0.025461052 -0.017701813 -0.018518670 9 1 0.001566010 0.003271942 0.013528621 10 1 0.008303756 0.014289769 -0.002291265 11 6 -0.031642729 -0.006294407 0.010605955 12 1 0.000578631 -0.013031194 -0.009637678 13 1 -0.002289868 0.005329648 -0.017318617 14 6 -0.015821458 -0.005712797 -0.033440869 15 1 -0.015560845 0.003995786 0.008183867 16 1 -0.006066512 -0.012885947 0.003954206 ------------------------------------------------------------------- Cartesian Forces: Max 0.033440869 RMS 0.013685343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047347274 RMS 0.009426349 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 --- -0.04643 -0.00991 -0.00026 -0.00013 0.00712 Eigenvalues --- 0.01224 0.01604 0.01854 0.02105 0.03015 Eigenvalues --- 0.03065 0.03527 0.03930 0.04052 0.04226 Eigenvalues --- 0.04478 0.05083 0.05237 0.05460 0.05778 Eigenvalues --- 0.06069 0.07594 0.08232 0.11708 0.11903 Eigenvalues --- 0.12385 0.14036 0.15011 0.22991 0.24923 Eigenvalues --- 0.25033 0.39024 0.39227 0.39250 0.39376 Eigenvalues --- 0.39435 0.39585 0.39671 0.39825 0.39841 Eigenvalues --- 0.39869 0.57429 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D6 D11 1 -0.65956 -0.62695 -0.14134 0.12867 -0.12140 R14 D9 D43 D39 A11 1 0.11326 0.10767 0.09731 -0.08870 0.07504 RFO step: Lambda0=2.339816192D-02 Lambda=-5.40087694D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.318 Iteration 1 RMS(Cart)= 0.04492059 RMS(Int)= 0.00178285 Iteration 2 RMS(Cart)= 0.00205125 RMS(Int)= 0.00076767 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00076767 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03817 0.00870 0.00000 0.00605 0.00605 2.04422 R2 2.57177 0.00304 0.00000 0.01591 0.01629 2.58806 R3 2.80444 -0.02205 0.00000 -0.04032 -0.03997 2.76446 R4 2.03997 0.00875 0.00000 0.00704 0.00704 2.04701 R5 2.77735 -0.02069 0.00000 -0.04987 -0.04972 2.72763 R6 2.03360 0.00838 0.00000 0.00342 0.00342 2.03702 R7 2.03787 0.00923 0.00000 0.00570 0.00570 2.04357 R8 4.81764 -0.04224 0.00000 0.21108 0.21072 5.02836 R9 2.03889 0.00928 0.00000 0.00667 0.00667 2.04556 R10 2.03569 0.00838 0.00000 0.00509 0.00509 2.04078 R11 4.23733 -0.04735 0.00000 -0.11107 -0.11097 4.12636 R12 2.03405 0.00805 0.00000 0.00388 0.00388 2.03793 R13 2.03527 0.00847 0.00000 0.00510 0.00510 2.04037 R14 2.78725 -0.01531 0.00000 -0.05176 -0.05210 2.73515 R15 2.03707 0.00848 0.00000 0.00574 0.00574 2.04280 R16 2.03561 0.00814 0.00000 0.00548 0.00548 2.04109 A1 2.00615 0.00214 0.00000 -0.00512 -0.00507 2.00107 A2 2.00971 -0.00270 0.00000 -0.00279 -0.00284 2.00687 A3 2.26392 0.00042 0.00000 0.00674 0.00667 2.27059 A4 2.00641 0.00182 0.00000 -0.00638 -0.00629 2.00013 A5 2.25180 0.00095 0.00000 0.00420 0.00387 2.25567 A6 2.02145 -0.00290 0.00000 0.00069 0.00081 2.02225 A7 2.04656 0.00715 0.00000 0.04518 0.04160 2.08816 A8 1.89377 0.00670 0.00000 0.02578 0.02521 1.91898 A9 1.87052 -0.00516 0.00000 -0.04825 -0.04798 1.82254 A10 1.95425 0.00123 0.00000 0.01928 0.01772 1.97198 A11 1.75483 -0.00823 0.00000 -0.06420 -0.06325 1.69159 A12 1.93760 -0.00390 0.00000 0.01146 0.01200 1.94960 A13 1.86645 0.00702 0.00000 0.01581 0.01607 1.88252 A14 2.02028 0.00693 0.00000 0.02628 0.02603 2.04630 A15 1.97457 -0.00339 0.00000 0.01772 0.01807 1.99264 A16 1.93382 0.00120 0.00000 0.00507 0.00375 1.93757 A17 1.88330 -0.00549 0.00000 -0.02705 -0.02774 1.85556 A18 1.78213 -0.00768 0.00000 -0.04311 -0.04302 1.73911 A19 1.84372 -0.00802 0.00000 -0.03090 -0.02994 1.81378 A20 1.80791 -0.00965 0.00000 -0.03834 -0.03765 1.77026 A21 1.90610 0.00264 0.00000 -0.02892 -0.02957 1.87654 A22 1.95384 0.00162 0.00000 0.01862 0.01631 1.97014 A23 2.03377 0.00415 0.00000 0.03456 0.03314 2.06691 A24 1.90347 0.00701 0.00000 0.03158 0.03058 1.93405 A25 1.98305 0.00371 0.00000 0.02602 0.02577 2.00882 A26 1.79442 -0.01031 0.00000 -0.04794 -0.04814 1.74628 A27 1.83913 -0.00792 0.00000 -0.03903 -0.03919 1.79994 A28 1.88056 0.00739 0.00000 0.02561 0.02621 1.90678 A29 2.01337 0.00381 0.00000 0.01752 0.01747 2.03084 A30 1.94178 0.00154 0.00000 0.01000 0.00808 1.94986 D1 -0.01741 -0.00012 0.00000 -0.00873 -0.00898 -0.02639 D2 -3.06414 0.00190 0.00000 0.01131 0.01068 -3.05346 D3 3.03011 -0.00209 0.00000 -0.02513 -0.02512 3.00499 D4 -0.01662 -0.00007 0.00000 -0.00509 -0.00547 -0.02209 D5 0.30435 0.00198 0.00000 -0.04064 -0.04078 0.26357 D6 -1.85972 -0.00991 0.00000 -0.07792 -0.07819 -1.93791 D7 2.37537 -0.00217 0.00000 -0.05336 -0.05384 2.32154 D8 -2.74301 0.00374 0.00000 -0.02412 -0.02449 -2.76750 D9 1.37610 -0.00815 0.00000 -0.06140 -0.06191 1.31420 D10 -0.67199 -0.00041 0.00000 -0.03684 -0.03755 -0.70954 D11 -1.35764 0.00956 0.00000 0.09979 0.10132 -1.25631 D12 2.69077 -0.00423 0.00000 0.01183 0.01134 2.70210 D13 0.59722 -0.00036 0.00000 0.01127 0.01098 0.60820 D14 1.87950 0.01137 0.00000 0.12030 0.12150 2.00100 D15 -0.35528 -0.00241 0.00000 0.03234 0.03152 -0.32377 D16 -2.44883 0.00145 0.00000 0.03178 0.03116 -2.41767 D17 1.74413 0.00098 0.00000 -0.02402 -0.02455 1.71958 D18 -2.48245 -0.00487 0.00000 -0.03319 -0.03372 -2.51617 D19 -0.45606 -0.00056 0.00000 -0.02912 -0.02932 -0.48538 D20 -2.39170 0.00283 0.00000 -0.02486 -0.02395 -2.41564 D21 -0.33510 -0.00301 0.00000 -0.03403 -0.03311 -0.36821 D22 1.69129 0.00130 0.00000 -0.02995 -0.02871 1.66258 D23 -0.32117 -0.00184 0.00000 -0.03246 -0.03246 -0.35363 D24 1.73543 -0.00768 0.00000 -0.04163 -0.04162 1.69381 D25 -2.52137 -0.00337 0.00000 -0.03755 -0.03723 -2.55859 D26 0.57919 0.00035 0.00000 0.00489 0.00441 0.58360 D27 2.60633 0.00469 0.00000 0.01877 0.01796 2.62429 D28 -1.64139 -0.00105 0.00000 -0.00566 -0.00524 -1.64663 D29 2.64043 0.00342 0.00000 0.01725 0.01650 2.65693 D30 -1.61562 0.00776 0.00000 0.03113 0.03005 -1.58557 D31 0.41984 0.00202 0.00000 0.00670 0.00685 0.42669 D32 -1.60409 -0.00105 0.00000 -0.00824 -0.00826 -1.61235 D33 0.42304 0.00329 0.00000 0.00564 0.00529 0.42833 D34 2.45851 -0.00246 0.00000 -0.01879 -0.01791 2.44060 D35 -0.06134 -0.00010 0.00000 0.01911 0.01920 -0.04214 D36 -2.03724 0.00592 0.00000 0.04776 0.04769 -1.98955 D37 2.06508 -0.00480 0.00000 0.00135 0.00109 2.06617 D38 -2.14763 0.00554 0.00000 0.05827 0.05925 -2.08838 D39 2.15966 0.01156 0.00000 0.08692 0.08774 2.24740 D40 -0.02121 0.00085 0.00000 0.04052 0.04114 0.01993 D41 1.90312 -0.00646 0.00000 -0.02467 -0.02515 1.87798 D42 -0.07277 -0.00044 0.00000 0.00398 0.00334 -0.06943 D43 -2.25364 -0.01116 0.00000 -0.04242 -0.04325 -2.29690 Item Value Threshold Converged? Maximum Force 0.047347 0.000450 NO RMS Force 0.009426 0.000300 NO Maximum Displacement 0.151055 0.001800 NO RMS Displacement 0.045802 0.001200 NO Predicted change in Energy=-1.055797D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852605 1.822589 -0.071329 2 1 0 -3.439788 0.947288 0.172091 3 6 0 -2.296810 1.807682 -1.322933 4 1 0 -2.497259 0.909712 -1.894647 5 6 0 -1.388280 2.750903 -1.929818 6 1 0 -1.747805 3.723466 -2.224486 7 1 0 -0.810891 2.262149 -2.702603 8 6 0 -2.677345 2.773857 1.026134 9 1 0 -2.954625 2.274605 1.945691 10 1 0 -3.175802 3.727801 0.937870 11 6 0 0.152113 3.573287 0.077971 12 1 0 1.045999 2.978021 -0.020134 13 1 0 0.307263 4.609680 -0.182041 14 6 0 -0.621617 3.458876 1.295820 15 1 0 -0.802781 4.446178 1.697046 16 1 0 -0.235617 2.786480 2.047816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081753 0.000000 3 C 1.369541 2.069245 0.000000 4 H 2.069807 2.271823 1.083229 0.000000 5 C 2.541652 3.446699 1.443400 2.149664 0.000000 6 H 3.077337 4.039004 2.187335 2.930475 1.077946 7 H 3.359376 4.111426 2.077976 2.307751 1.081413 8 C 1.462891 2.155704 2.568349 3.469643 3.224883 9 H 2.069564 2.267776 3.366695 4.101257 4.207121 10 H 2.180085 2.896093 3.093656 4.052800 3.517556 11 C 3.480742 4.450448 3.328231 4.243233 2.660892 12 H 4.066541 4.927790 3.773772 4.510696 3.102288 13 H 4.214842 5.251563 3.991744 4.948547 3.063436 14 C 3.086071 3.938645 3.520025 4.493923 3.390242 15 H 3.769900 4.639130 4.279492 5.317716 4.046098 16 H 3.502640 4.143390 4.070443 4.917346 4.141433 6 7 8 9 10 6 H 0.000000 7 H 1.800514 0.000000 8 C 3.511742 4.201068 0.000000 9 H 4.576679 5.118826 1.082461 0.000000 10 H 3.469825 4.581918 1.079935 1.782246 0.000000 11 C 2.988904 3.221498 3.089326 3.850555 3.440685 12 H 3.635958 3.340083 3.872938 4.512677 4.393579 13 H 3.029894 3.621381 3.706456 4.540895 3.763462 14 C 3.705517 4.177961 2.183574 2.695877 2.593127 15 H 4.098023 4.911919 2.600148 3.067244 2.592998 16 H 4.627874 4.813765 2.646891 2.768655 3.280663 11 12 13 14 15 11 C 0.000000 12 H 1.078424 0.000000 13 H 1.079716 1.798403 0.000000 14 C 1.447378 2.178050 2.090751 0.000000 15 H 2.072478 2.919277 2.188583 1.081004 0.000000 16 H 2.156313 2.440418 2.931047 1.080097 1.788663 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218825 0.975944 0.174889 2 1 0 -1.874085 1.665870 0.689501 3 6 0 -1.633572 -0.329122 0.195605 4 1 0 -2.549944 -0.502338 0.746644 5 6 0 -0.963001 -1.508230 -0.297792 6 1 0 -0.880955 -1.669546 -1.360436 7 1 0 -1.311546 -2.381591 0.236259 8 6 0 0.025134 1.561415 -0.324954 9 1 0 0.157762 2.521198 0.157693 10 1 0 0.135589 1.647844 -1.395743 11 6 0 1.617157 -1.042078 0.155898 12 1 0 1.819622 -1.573445 1.072225 13 1 0 2.072994 -1.504234 -0.706894 14 6 0 1.811230 0.392060 0.133813 15 1 0 2.431205 0.654829 -0.711853 16 1 0 2.170620 0.841477 1.047855 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1199605 2.8943648 1.8477113 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2117479188 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.47D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999250 0.003743 -0.000556 0.038547 Ang= 4.44 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.481123773 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0115 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 0.002708613 0.018718785 0.009350990 2 1 0.002526634 -0.008073454 0.005186223 3 6 0.008922472 0.019398206 -0.000793153 4 1 0.006156746 -0.008235456 -0.001112770 5 6 -0.005509520 -0.017404426 0.017314594 6 1 0.005577423 0.012474967 0.011730394 7 1 0.008193786 0.004372038 -0.005973771 8 6 0.018453430 -0.014105495 -0.012597363 9 1 0.000410846 0.004335289 0.010480366 10 1 0.009216110 0.011394561 -0.003022846 11 6 -0.021533684 -0.001172822 0.008816339 12 1 -0.001472749 -0.011511118 -0.008656482 13 1 -0.002167376 0.002864158 -0.015580115 14 6 -0.012452242 -0.004108395 -0.023242372 15 1 -0.013225831 0.001783351 0.006093500 16 1 -0.005804655 -0.010730187 0.002006466 ------------------------------------------------------------------- Cartesian Forces: Max 0.023242372 RMS 0.010533334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038215521 RMS 0.007641577 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 --- -0.04905 -0.00519 -0.00041 0.00084 0.00715 Eigenvalues --- 0.01252 0.01603 0.01854 0.02103 0.02987 Eigenvalues --- 0.03072 0.03518 0.03923 0.04013 0.04194 Eigenvalues --- 0.04473 0.05045 0.05191 0.05394 0.05820 Eigenvalues --- 0.06062 0.07575 0.08234 0.11673 0.11831 Eigenvalues --- 0.12334 0.13943 0.15004 0.23056 0.24893 Eigenvalues --- 0.25097 0.39024 0.39228 0.39249 0.39377 Eigenvalues --- 0.39435 0.39585 0.39671 0.39825 0.39839 Eigenvalues --- 0.39867 0.57445 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D11 D6 1 0.65450 0.61707 0.15811 0.13849 -0.13542 D9 R14 D43 D39 A11 1 -0.11436 -0.10829 -0.10180 0.09780 -0.08175 RFO step: Lambda0=1.378510800D-02 Lambda=-4.57651203D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.455 Iteration 1 RMS(Cart)= 0.06641487 RMS(Int)= 0.00252999 Iteration 2 RMS(Cart)= 0.00254517 RMS(Int)= 0.00113568 Iteration 3 RMS(Cart)= 0.00000283 RMS(Int)= 0.00113567 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04422 0.00633 0.00000 0.00687 0.00687 2.05109 R2 2.58806 0.00387 0.00000 0.01980 0.01999 2.60805 R3 2.76446 -0.01650 0.00000 -0.06913 -0.06900 2.69547 R4 2.04701 0.00627 0.00000 0.00609 0.00609 2.05310 R5 2.72763 -0.01461 0.00000 -0.04835 -0.04825 2.67938 R6 2.03702 0.00619 0.00000 0.00452 0.00452 2.04154 R7 2.04357 0.00667 0.00000 0.00609 0.00609 2.04966 R8 5.02836 -0.03378 0.00000 -0.12234 -0.12215 4.90620 R9 2.04556 0.00680 0.00000 0.00618 0.00618 2.05173 R10 2.04078 0.00606 0.00000 0.00371 0.00371 2.04449 R11 4.12636 -0.03822 0.00000 0.14643 0.14609 4.27245 R12 2.03793 0.00592 0.00000 0.00486 0.00486 2.04279 R13 2.04037 0.00619 0.00000 0.00586 0.00586 2.04623 R14 2.73515 -0.00970 0.00000 -0.06408 -0.06430 2.67085 R15 2.04280 0.00611 0.00000 0.00513 0.00513 2.04793 R16 2.04109 0.00600 0.00000 0.00457 0.00457 2.04565 A1 2.00107 0.00174 0.00000 -0.00199 -0.00181 1.99926 A2 2.00687 -0.00170 0.00000 0.01262 0.01294 2.01980 A3 2.27059 -0.00020 0.00000 -0.01367 -0.01466 2.25592 A4 2.00013 0.00125 0.00000 -0.00395 -0.00357 1.99656 A5 2.25567 0.00101 0.00000 -0.00017 -0.00118 2.25450 A6 2.02225 -0.00242 0.00000 0.00116 0.00135 2.02360 A7 2.08816 0.00583 0.00000 0.04070 0.03919 2.12734 A8 1.91898 0.00539 0.00000 0.02178 0.02146 1.94044 A9 1.82254 -0.00450 0.00000 -0.00133 -0.00171 1.82082 A10 1.97198 0.00068 0.00000 0.01032 0.00767 1.97964 A11 1.69159 -0.00788 0.00000 -0.07655 -0.07550 1.61609 A12 1.94960 -0.00265 0.00000 -0.01305 -0.01323 1.93637 A13 1.88252 0.00580 0.00000 0.04005 0.03875 1.92127 A14 2.04630 0.00573 0.00000 0.05446 0.05050 2.09680 A15 1.99264 -0.00262 0.00000 -0.04776 -0.04761 1.94503 A16 1.93757 0.00059 0.00000 0.01688 0.01412 1.95170 A17 1.85556 -0.00459 0.00000 -0.00303 -0.00163 1.85393 A18 1.73911 -0.00677 0.00000 -0.07242 -0.07178 1.66733 A19 1.81378 -0.00694 0.00000 -0.05076 -0.05048 1.76330 A20 1.77026 -0.00846 0.00000 -0.06433 -0.06409 1.70617 A21 1.87654 0.00198 0.00000 0.01614 0.01556 1.89210 A22 1.97014 0.00091 0.00000 0.01209 0.00813 1.97827 A23 2.06691 0.00343 0.00000 0.03079 0.03023 2.09714 A24 1.93405 0.00597 0.00000 0.03278 0.03262 1.96667 A25 2.00882 0.00303 0.00000 -0.01813 -0.01904 1.98978 A26 1.74628 -0.00859 0.00000 -0.05455 -0.05358 1.69270 A27 1.79994 -0.00696 0.00000 -0.04498 -0.04378 1.75616 A28 1.90678 0.00603 0.00000 0.04343 0.04203 1.94880 A29 2.03084 0.00350 0.00000 0.04080 0.03940 2.07023 A30 1.94986 0.00071 0.00000 0.01549 0.01168 1.96154 D1 -0.02639 -0.00001 0.00000 0.00800 0.00851 -0.01787 D2 -3.05346 0.00196 0.00000 0.04084 0.04137 -3.01209 D3 3.00499 -0.00200 0.00000 -0.02688 -0.02606 2.97893 D4 -0.02209 -0.00003 0.00000 0.00596 0.00680 -0.01529 D5 0.26357 0.00058 0.00000 -0.07635 -0.07487 0.18871 D6 -1.93791 -0.00974 0.00000 -0.17658 -0.17829 -2.11620 D7 2.32154 -0.00281 0.00000 -0.08174 -0.08051 2.24103 D8 -2.76750 0.00240 0.00000 -0.04063 -0.03918 -2.80669 D9 1.31420 -0.00791 0.00000 -0.14086 -0.14260 1.17160 D10 -0.70954 -0.00099 0.00000 -0.04601 -0.04483 -0.75437 D11 -1.25631 0.01026 0.00000 0.14851 0.14964 -1.10667 D12 2.70210 -0.00285 0.00000 0.06612 0.06580 2.76791 D13 0.60820 0.00009 0.00000 0.07123 0.07150 0.67970 D14 2.00100 0.01205 0.00000 0.18197 0.18319 2.18419 D15 -0.32377 -0.00106 0.00000 0.09959 0.09935 -0.22442 D16 -2.41767 0.00188 0.00000 0.10469 0.10505 -2.31262 D17 1.71958 0.00026 0.00000 -0.05193 -0.05304 1.66654 D18 -2.51617 -0.00447 0.00000 -0.08145 -0.08072 -2.59689 D19 -0.48538 -0.00087 0.00000 -0.06781 -0.06777 -0.55316 D20 -2.41564 0.00210 0.00000 -0.03799 -0.03902 -2.45466 D21 -0.36821 -0.00263 0.00000 -0.06752 -0.06670 -0.43491 D22 1.66258 0.00097 0.00000 -0.05387 -0.05376 1.60882 D23 -0.35363 -0.00214 0.00000 -0.07041 -0.07077 -0.42440 D24 1.69381 -0.00686 0.00000 -0.09994 -0.09845 1.59535 D25 -2.55859 -0.00326 0.00000 -0.08629 -0.08551 -2.64410 D26 0.58360 0.00079 0.00000 0.02156 0.02218 0.60578 D27 2.62429 0.00398 0.00000 0.03166 0.03207 2.65637 D28 -1.64663 -0.00033 0.00000 0.01584 0.01678 -1.62985 D29 2.65693 0.00337 0.00000 0.04147 0.04144 2.69836 D30 -1.58557 0.00656 0.00000 0.05157 0.05134 -1.53423 D31 0.42669 0.00225 0.00000 0.03575 0.03604 0.46273 D32 -1.61235 -0.00023 0.00000 0.02962 0.02865 -1.58371 D33 0.42833 0.00297 0.00000 0.03971 0.03854 0.46688 D34 2.44060 -0.00134 0.00000 0.02389 0.02325 2.46385 D35 -0.04214 0.00009 0.00000 0.02405 0.02393 -0.01821 D36 -1.98955 0.00516 0.00000 0.07389 0.07473 -1.91482 D37 2.06617 -0.00410 0.00000 -0.02002 -0.02112 2.04505 D38 -2.08838 0.00543 0.00000 0.05817 0.05866 -2.02972 D39 2.24740 0.01050 0.00000 0.10801 0.10946 2.35686 D40 0.01993 0.00124 0.00000 0.01410 0.01361 0.03354 D41 1.87798 -0.00595 0.00000 -0.02730 -0.02775 1.85023 D42 -0.06943 -0.00088 0.00000 0.02255 0.02305 -0.04638 D43 -2.29690 -0.01014 0.00000 -0.07137 -0.07280 -2.36969 Item Value Threshold Converged? Maximum Force 0.038216 0.000450 NO RMS Force 0.007642 0.000300 NO Maximum Displacement 0.269825 0.001800 NO RMS Displacement 0.066565 0.001200 NO Predicted change in Energy=-1.745664D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848420 1.814144 -0.049659 2 1 0 -3.365467 0.894218 0.204244 3 6 0 -2.263651 1.816980 -1.299766 4 1 0 -2.385249 0.890555 -1.854137 5 6 0 -1.404556 2.781558 -1.884476 6 1 0 -1.731576 3.792147 -2.081701 7 1 0 -0.824291 2.350549 -2.693151 8 6 0 -2.735568 2.771420 1.001743 9 1 0 -3.031545 2.324663 1.945997 10 1 0 -3.148552 3.763881 0.879390 11 6 0 0.136349 3.534889 0.064529 12 1 0 0.994288 2.895981 -0.091322 13 1 0 0.296155 4.555032 -0.261454 14 6 0 -0.597717 3.456514 1.269755 15 1 0 -0.823098 4.439905 1.665463 16 1 0 -0.262952 2.770139 2.036994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085388 0.000000 3 C 1.380120 2.080272 0.000000 4 H 2.079347 2.279862 1.086452 0.000000 5 C 2.527288 3.430739 1.417865 2.130393 0.000000 6 H 3.047791 4.036475 2.189934 2.983003 1.080338 7 H 3.372370 4.119875 2.073156 2.296110 1.084635 8 C 1.426379 2.134634 2.535863 3.437502 3.178357 9 H 2.068044 2.278460 3.373778 4.112832 4.186690 10 H 2.180523 2.955983 3.053226 4.038663 3.412540 11 C 3.447151 4.388095 3.251540 4.127014 2.596251 12 H 3.992306 4.806441 3.638508 4.307032 2.997156 13 H 4.176802 5.198644 3.889425 4.811960 2.944797 14 C 3.082839 3.919325 3.473592 4.420194 3.325015 15 H 3.733389 4.601162 4.212779 5.236963 3.961095 16 H 3.457267 4.062469 4.005655 4.814341 4.084277 6 7 8 9 10 6 H 0.000000 7 H 1.809763 0.000000 8 C 3.399633 4.181190 0.000000 9 H 4.479484 5.137542 1.085730 0.000000 10 H 3.282784 4.490294 1.081898 1.795185 0.000000 11 C 2.856856 3.151237 3.115953 3.878159 3.392198 12 H 3.492142 3.220907 3.888718 4.548011 4.342655 13 H 2.829662 3.468183 3.737416 4.573945 3.713953 14 C 3.553947 4.120572 2.260883 2.768015 2.598772 15 H 3.909752 4.833521 2.623339 3.070860 2.546106 16 H 4.490546 4.781781 2.680593 2.805680 3.264086 11 12 13 14 15 11 C 0.000000 12 H 1.080996 0.000000 13 H 1.082818 1.807978 0.000000 14 C 1.413352 2.168227 2.085749 0.000000 15 H 2.074266 2.961906 2.231365 1.083716 0.000000 16 H 2.152882 2.475120 2.963327 1.082513 1.799977 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258682 0.918697 0.192663 2 1 0 -1.921525 1.542304 0.784119 3 6 0 -1.572674 -0.425170 0.205428 4 1 0 -2.431353 -0.679524 0.820530 5 6 0 -0.847734 -1.519420 -0.330686 6 1 0 -0.661489 -1.616300 -1.390429 7 1 0 -1.137224 -2.451123 0.143191 8 6 0 -0.112079 1.572580 -0.347981 9 1 0 -0.004178 2.559650 0.091178 10 1 0 0.050441 1.588243 -1.417488 11 6 0 1.635436 -0.953888 0.173852 12 1 0 1.788287 -1.497801 1.095453 13 1 0 2.074110 -1.439508 -0.688838 14 6 0 1.788081 0.450895 0.144775 15 1 0 2.359007 0.773402 -0.718053 16 1 0 2.089839 0.958497 1.052033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1245861 2.9757964 1.8963852 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.8450103258 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.19D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999627 -0.002502 0.000867 -0.027182 Ang= -3.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.498707774 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0110 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 -0.002401356 0.011857214 0.007802805 2 1 0.005188474 -0.006138372 0.004664492 3 6 0.006221253 0.013237444 -0.005396785 4 1 0.007133262 -0.005819554 0.000996845 5 6 -0.005100517 -0.014283926 0.006847914 6 1 0.005926469 0.008569422 0.013260845 7 1 0.005280801 0.005446478 -0.004620777 8 6 0.004566854 -0.011528794 -0.005315909 9 1 -0.000229207 0.005123830 0.007102217 10 1 0.011945198 0.008452364 -0.003698923 11 6 -0.010032318 0.003164545 0.005691110 12 1 -0.003892846 -0.009928908 -0.006880552 13 1 -0.003057174 0.000369500 -0.012965295 14 6 -0.003622130 0.001028045 -0.010828060 15 1 -0.011577371 -0.000191265 0.003810981 16 1 -0.006349392 -0.009358024 -0.000470907 ------------------------------------------------------------------- Cartesian Forces: Max 0.014283926 RMS 0.007414911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024573976 RMS 0.005727908 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 --- -0.05220 -0.00591 -0.00082 0.00498 0.00716 Eigenvalues --- 0.01391 0.01602 0.01855 0.02101 0.02952 Eigenvalues --- 0.03064 0.03499 0.03843 0.03943 0.04107 Eigenvalues --- 0.04459 0.04941 0.05105 0.05336 0.05746 Eigenvalues --- 0.06039 0.07573 0.08229 0.11616 0.11699 Eigenvalues --- 0.12253 0.13819 0.14980 0.23080 0.24834 Eigenvalues --- 0.25055 0.39024 0.39228 0.39249 0.39377 Eigenvalues --- 0.39436 0.39585 0.39671 0.39824 0.39836 Eigenvalues --- 0.39863 0.57446 Eigenvectors required to have negative eigenvalues: R11 R8 D14 D6 D11 1 0.63824 0.61248 0.16729 -0.15392 0.14929 D9 D39 D43 R14 A11 1 -0.13365 0.11539 -0.11410 -0.10538 -0.08535 RFO step: Lambda0=3.965449640D-03 Lambda=-3.65024606D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.05947331 RMS(Int)= 0.00202351 Iteration 2 RMS(Cart)= 0.00237404 RMS(Int)= 0.00088062 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00088062 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05109 0.00382 0.00000 0.00360 0.00360 2.05469 R2 2.60805 0.00761 0.00000 0.01784 0.01824 2.62629 R3 2.69547 -0.00884 0.00000 -0.03634 -0.03622 2.65924 R4 2.05310 0.00366 0.00000 0.00268 0.00268 2.05578 R5 2.67938 -0.00974 0.00000 -0.02506 -0.02468 2.65470 R6 2.04154 0.00380 0.00000 0.00265 0.00265 2.04420 R7 2.04966 0.00411 0.00000 0.00329 0.00329 2.05295 R8 4.90620 -0.02454 0.00000 -0.20907 -0.20891 4.69729 R9 2.05173 0.00413 0.00000 0.00236 0.00236 2.05409 R10 2.04449 0.00361 0.00000 0.00075 0.00075 2.04524 R11 4.27245 -0.02457 0.00000 0.12368 0.12322 4.39567 R12 2.04279 0.00377 0.00000 0.00291 0.00291 2.04570 R13 2.04623 0.00380 0.00000 0.00284 0.00284 2.04907 R14 2.67085 -0.00370 0.00000 -0.02744 -0.02785 2.64300 R15 2.04793 0.00363 0.00000 0.00210 0.00210 2.05002 R16 2.04565 0.00363 0.00000 0.00130 0.00130 2.04695 A1 1.99926 0.00157 0.00000 0.00163 0.00187 2.00113 A2 2.01980 -0.00131 0.00000 0.00723 0.00756 2.02736 A3 2.25592 -0.00047 0.00000 -0.01202 -0.01287 2.24306 A4 1.99656 0.00133 0.00000 0.00116 0.00144 1.99800 A5 2.25450 0.00046 0.00000 -0.00200 -0.00252 2.25198 A6 2.02360 -0.00199 0.00000 -0.00144 -0.00134 2.02226 A7 2.12734 0.00412 0.00000 0.01910 0.01867 2.14602 A8 1.94044 0.00424 0.00000 0.01682 0.01707 1.95751 A9 1.82082 -0.00293 0.00000 0.02037 0.02047 1.84130 A10 1.97964 0.00042 0.00000 0.00401 0.00235 1.98200 A11 1.61609 -0.00722 0.00000 -0.05524 -0.05482 1.56127 A12 1.93637 -0.00236 0.00000 -0.02338 -0.02413 1.91224 A13 1.92127 0.00469 0.00000 0.03048 0.02974 1.95100 A14 2.09680 0.00459 0.00000 0.03862 0.03447 2.13127 A15 1.94503 -0.00288 0.00000 -0.04982 -0.04956 1.89546 A16 1.95170 0.00037 0.00000 0.01799 0.01629 1.96799 A17 1.85393 -0.00313 0.00000 0.00649 0.00731 1.86123 A18 1.66733 -0.00643 0.00000 -0.06356 -0.06293 1.60441 A19 1.76330 -0.00624 0.00000 -0.04874 -0.04862 1.71468 A20 1.70617 -0.00730 0.00000 -0.05159 -0.05147 1.65470 A21 1.89210 0.00204 0.00000 0.03348 0.03273 1.92484 A22 1.97827 0.00048 0.00000 0.00714 0.00463 1.98290 A23 2.09714 0.00275 0.00000 0.01521 0.01514 2.11228 A24 1.96667 0.00452 0.00000 0.02202 0.02267 1.98934 A25 1.98978 0.00200 0.00000 -0.02913 -0.03010 1.95968 A26 1.69270 -0.00717 0.00000 -0.04164 -0.04092 1.65178 A27 1.75616 -0.00592 0.00000 -0.02693 -0.02565 1.73051 A28 1.94880 0.00465 0.00000 0.02684 0.02564 1.97444 A29 2.07023 0.00301 0.00000 0.03276 0.03131 2.10155 A30 1.96154 0.00041 0.00000 0.01512 0.01296 1.97450 D1 -0.01787 0.00020 0.00000 0.01158 0.01195 -0.00593 D2 -3.01209 0.00206 0.00000 0.03126 0.03143 -2.98066 D3 2.97893 -0.00178 0.00000 -0.01545 -0.01465 2.96428 D4 -0.01529 0.00008 0.00000 0.00423 0.00483 -0.01046 D5 0.18871 -0.00007 0.00000 -0.04463 -0.04369 0.14501 D6 -2.11620 -0.01052 0.00000 -0.14547 -0.14661 -2.26281 D7 2.24103 -0.00275 0.00000 -0.04803 -0.04733 2.19370 D8 -2.80669 0.00173 0.00000 -0.01694 -0.01633 -2.82302 D9 1.17160 -0.00873 0.00000 -0.11777 -0.11925 1.05235 D10 -0.75437 -0.00095 0.00000 -0.02034 -0.01997 -0.77433 D11 -1.10667 0.01004 0.00000 0.08327 0.08390 -1.02277 D12 2.76791 -0.00168 0.00000 0.02919 0.02964 2.79754 D13 0.67970 0.00068 0.00000 0.03630 0.03713 0.71683 D14 2.18419 0.01169 0.00000 0.10302 0.10341 2.28761 D15 -0.22442 -0.00003 0.00000 0.04894 0.04915 -0.17526 D16 -2.31262 0.00233 0.00000 0.05606 0.05664 -2.25598 D17 1.66654 -0.00051 0.00000 0.01892 0.01829 1.68483 D18 -2.59689 -0.00359 0.00000 -0.00009 0.00094 -2.59595 D19 -0.55316 -0.00119 0.00000 0.01212 0.01268 -0.54047 D20 -2.45466 0.00074 0.00000 0.02503 0.02383 -2.43084 D21 -0.43491 -0.00234 0.00000 0.00602 0.00648 -0.42843 D22 1.60882 0.00006 0.00000 0.01823 0.01822 1.62704 D23 -0.42440 -0.00260 0.00000 -0.00101 -0.00127 -0.42568 D24 1.59535 -0.00568 0.00000 -0.02002 -0.01862 1.57673 D25 -2.64410 -0.00328 0.00000 -0.00781 -0.00688 -2.65099 D26 0.60578 0.00107 0.00000 0.06389 0.06396 0.66974 D27 2.65637 0.00313 0.00000 0.06057 0.06116 2.71753 D28 -1.62985 0.00037 0.00000 0.05950 0.05995 -1.56991 D29 2.69836 0.00320 0.00000 0.07690 0.07653 2.77489 D30 -1.53423 0.00525 0.00000 0.07358 0.07373 -1.46050 D31 0.46273 0.00250 0.00000 0.07251 0.07251 0.53524 D32 -1.58371 0.00050 0.00000 0.07451 0.07307 -1.51063 D33 0.46688 0.00256 0.00000 0.07120 0.07028 0.53716 D34 2.46385 -0.00019 0.00000 0.07013 0.06906 2.53291 D35 -0.01821 -0.00006 0.00000 -0.04635 -0.04661 -0.06482 D36 -1.91482 0.00484 0.00000 0.00540 0.00575 -1.90907 D37 2.04505 -0.00417 0.00000 -0.08266 -0.08372 1.96133 D38 -2.02972 0.00481 0.00000 -0.01841 -0.01816 -2.04788 D39 2.35686 0.00971 0.00000 0.03335 0.03419 2.39105 D40 0.03354 0.00069 0.00000 -0.05472 -0.05527 -0.02173 D41 1.85023 -0.00545 0.00000 -0.07889 -0.07894 1.77128 D42 -0.04638 -0.00055 0.00000 -0.02714 -0.02659 -0.07297 D43 -2.36969 -0.00956 0.00000 -0.11520 -0.11606 -2.48575 Item Value Threshold Converged? Maximum Force 0.024574 0.000450 NO RMS Force 0.005728 0.000300 NO Maximum Displacement 0.195556 0.001800 NO RMS Displacement 0.060810 0.001200 NO Predicted change in Energy=-1.391925D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.858404 1.814514 -0.031023 2 1 0 -3.338727 0.874301 0.228790 3 6 0 -2.232336 1.822292 -1.271768 4 1 0 -2.300836 0.883468 -1.817093 5 6 0 -1.384696 2.794224 -1.828844 6 1 0 -1.686340 3.822262 -1.978217 7 1 0 -0.782612 2.396003 -2.640711 8 6 0 -2.790945 2.779824 0.990676 9 1 0 -3.110991 2.376864 1.948130 10 1 0 -3.111859 3.802162 0.838367 11 6 0 0.098943 3.524140 0.027155 12 1 0 0.946973 2.888248 -0.192778 13 1 0 0.210267 4.538641 -0.339103 14 6 0 -0.573248 3.431876 1.250169 15 1 0 -0.815594 4.399220 1.677209 16 1 0 -0.265446 2.704537 1.991489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087296 0.000000 3 C 1.389774 2.091521 0.000000 4 H 2.089922 2.294109 1.087870 0.000000 5 C 2.522659 3.426105 1.404805 2.119065 0.000000 6 H 3.032549 4.036302 2.190220 3.006672 1.081742 7 H 3.384895 4.133198 2.074812 2.295890 1.086375 8 C 1.407210 2.124041 2.519437 3.423439 3.150783 9 H 2.072940 2.294709 3.383390 4.130797 4.173705 10 H 2.184221 2.999237 3.024255 4.028399 3.333624 11 C 3.416447 4.345098 3.165178 4.016632 2.485698 12 H 3.957267 4.754043 3.522569 4.147988 2.849954 13 H 4.114915 5.132761 3.770242 4.674439 2.793963 14 C 3.078839 3.902855 3.421038 4.345922 3.247364 15 H 3.711042 4.570466 4.164635 5.174611 3.897730 16 H 3.406777 3.987722 3.910993 4.686619 3.981923 6 7 8 9 10 6 H 0.000000 7 H 1.813791 0.000000 8 C 3.334839 4.167455 0.000000 9 H 4.419842 5.145791 1.086979 0.000000 10 H 3.156842 4.416634 1.082294 1.806391 0.000000 11 C 2.701412 3.027761 3.135894 3.912808 3.323344 12 H 3.315798 3.037457 3.922288 4.616499 4.286329 13 H 2.607108 3.297591 3.724113 4.575528 3.600744 14 C 3.437128 4.031850 2.326088 2.835549 2.598314 15 H 3.801738 4.760083 2.644954 3.071183 2.516539 16 H 4.361974 4.671181 2.717616 2.864677 3.261371 11 12 13 14 15 11 C 0.000000 12 H 1.082535 0.000000 13 H 1.084320 1.813268 0.000000 14 C 1.398613 2.165341 2.089164 0.000000 15 H 2.079621 2.981028 2.266571 1.084826 0.000000 16 H 2.159430 2.504941 3.003647 1.083199 1.809249 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.325710 0.829473 0.194416 2 1 0 -2.020593 1.379011 0.824778 3 6 0 -1.495369 -0.549821 0.209793 4 1 0 -2.298355 -0.898008 0.855888 5 6 0 -0.673730 -1.548353 -0.339136 6 1 0 -0.425623 -1.593845 -1.391057 7 1 0 -0.859159 -2.521943 0.105780 8 6 0 -0.274991 1.576955 -0.369056 9 1 0 -0.235711 2.585445 0.034587 10 1 0 -0.044757 1.539743 -1.425923 11 6 0 1.656245 -0.837417 0.155315 12 1 0 1.811316 -1.425688 1.050733 13 1 0 2.079184 -1.285108 -0.737122 14 6 0 1.741150 0.558278 0.186062 15 1 0 2.283304 0.970870 -0.658144 16 1 0 1.944823 1.074838 1.116118 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1169831 3.0785431 1.9437641 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2893403165 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.02D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999200 -0.003999 0.002278 -0.039719 Ang= -4.58 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.512055064 A.U. after 14 cycles NFock= 14 Conv=0.70D-08 -V/T= 2.0108 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 -0.002123388 0.008021721 0.003669837 2 1 0.005520787 -0.004471663 0.004000025 3 6 0.002731629 0.008236806 -0.004580591 4 1 0.006655441 -0.004527832 0.002142664 5 6 -0.003868485 -0.009825433 0.002500892 6 1 0.004627455 0.005722260 0.012381164 7 1 0.003668596 0.005504785 -0.003644265 8 6 -0.000429701 -0.008840309 -0.001998256 9 1 -0.000615957 0.005291099 0.005134683 10 1 0.011904917 0.005751238 -0.003697614 11 6 -0.004805633 0.003257123 0.003090325 12 1 -0.004667594 -0.008644332 -0.005348030 13 1 -0.002459042 -0.000470370 -0.009426387 14 6 -0.000642285 0.003904130 -0.005471337 15 1 -0.010333732 -0.001221048 0.003084343 16 1 -0.005163008 -0.007688177 -0.001837455 ------------------------------------------------------------------- Cartesian Forces: Max 0.012381164 RMS 0.005661057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018379558 RMS 0.004435848 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 --- -0.05238 -0.00244 -0.00018 0.00512 0.00748 Eigenvalues --- 0.01518 0.01611 0.01871 0.02101 0.02960 Eigenvalues --- 0.03058 0.03489 0.03799 0.03876 0.04082 Eigenvalues --- 0.04444 0.04849 0.05024 0.05306 0.05712 Eigenvalues --- 0.06035 0.07580 0.08274 0.11493 0.11613 Eigenvalues --- 0.12201 0.13717 0.14987 0.23131 0.24789 Eigenvalues --- 0.25013 0.39024 0.39228 0.39249 0.39377 Eigenvalues --- 0.39436 0.39585 0.39671 0.39823 0.39835 Eigenvalues --- 0.39863 0.57418 Eigenvectors required to have negative eigenvalues: R11 R8 D14 D6 D11 1 0.63439 0.61421 0.16904 -0.15741 0.15175 D9 D39 D43 R14 A11 1 -0.13824 0.11975 -0.11750 -0.10506 -0.08399 RFO step: Lambda0=1.624211909D-03 Lambda=-2.77961957D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.330 Iteration 1 RMS(Cart)= 0.04919483 RMS(Int)= 0.00274282 Iteration 2 RMS(Cart)= 0.00397225 RMS(Int)= 0.00060591 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00060591 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05469 0.00238 0.00000 0.00213 0.00213 2.05682 R2 2.62629 0.00517 0.00000 0.01069 0.01089 2.63718 R3 2.65924 -0.00475 0.00000 -0.02070 -0.02062 2.63863 R4 2.05578 0.00242 0.00000 0.00112 0.00112 2.05689 R5 2.65470 -0.00614 0.00000 -0.01053 -0.01036 2.64433 R6 2.04420 0.00244 0.00000 0.00178 0.00178 2.04598 R7 2.05295 0.00274 0.00000 0.00207 0.00207 2.05503 R8 4.69729 -0.01838 0.00000 -0.22399 -0.22381 4.47348 R9 2.05409 0.00274 0.00000 0.00053 0.00053 2.05462 R10 2.04524 0.00242 0.00000 -0.00005 -0.00005 2.04519 R11 4.39567 -0.01770 0.00000 0.14128 0.14095 4.53662 R12 2.04570 0.00251 0.00000 0.00169 0.00169 2.04738 R13 2.04907 0.00249 0.00000 0.00197 0.00197 2.05104 R14 2.64300 -0.00176 0.00000 -0.01790 -0.01809 2.62491 R15 2.05002 0.00244 0.00000 0.00042 0.00042 2.05045 R16 2.04695 0.00244 0.00000 0.00032 0.00032 2.04727 A1 2.00113 0.00105 0.00000 0.00366 0.00360 2.00473 A2 2.02736 -0.00130 0.00000 0.00309 0.00317 2.03053 A3 2.24306 0.00002 0.00000 -0.00817 -0.00822 2.23483 A4 1.99800 0.00127 0.00000 0.00446 0.00448 2.00248 A5 2.25198 -0.00051 0.00000 -0.00776 -0.00775 2.24423 A6 2.02226 -0.00098 0.00000 0.00112 0.00098 2.02324 A7 2.14602 0.00274 0.00000 0.00851 0.00853 2.15455 A8 1.95751 0.00344 0.00000 0.01343 0.01382 1.97133 A9 1.84130 -0.00193 0.00000 0.02864 0.02864 1.86994 A10 1.98200 0.00019 0.00000 -0.00197 -0.00295 1.97905 A11 1.56127 -0.00582 0.00000 -0.02428 -0.02416 1.53711 A12 1.91224 -0.00225 0.00000 -0.03927 -0.03973 1.87251 A13 1.95100 0.00375 0.00000 0.02906 0.02848 1.97948 A14 2.13127 0.00295 0.00000 0.01653 0.01323 2.14450 A15 1.89546 -0.00248 0.00000 -0.04588 -0.04563 1.84984 A16 1.96799 0.00017 0.00000 0.01775 0.01695 1.98494 A17 1.86123 -0.00229 0.00000 0.01270 0.01345 1.87468 A18 1.60441 -0.00530 0.00000 -0.05532 -0.05565 1.54876 A19 1.71468 -0.00541 0.00000 -0.04471 -0.04468 1.67000 A20 1.65470 -0.00535 0.00000 -0.02884 -0.02889 1.62582 A21 1.92484 0.00170 0.00000 0.03393 0.03361 1.95845 A22 1.98290 0.00018 0.00000 0.00259 0.00140 1.98430 A23 2.11228 0.00243 0.00000 0.00988 0.01009 2.12237 A24 1.98934 0.00290 0.00000 0.01102 0.01133 2.00067 A25 1.95968 0.00118 0.00000 -0.03091 -0.03139 1.92830 A26 1.65178 -0.00603 0.00000 -0.03753 -0.03686 1.61492 A27 1.73051 -0.00427 0.00000 -0.01677 -0.01609 1.71442 A28 1.97444 0.00388 0.00000 0.02737 0.02604 2.00048 A29 2.10155 0.00188 0.00000 0.01806 0.01695 2.11849 A30 1.97450 0.00018 0.00000 0.01342 0.01198 1.98649 D1 -0.00593 0.00003 0.00000 0.00821 0.00860 0.00267 D2 -2.98066 0.00174 0.00000 0.02446 0.02486 -2.95580 D3 2.96428 -0.00166 0.00000 -0.00172 -0.00118 2.96310 D4 -0.01046 0.00005 0.00000 0.01453 0.01509 0.00462 D5 0.14501 -0.00038 0.00000 -0.02005 -0.01941 0.12560 D6 -2.26281 -0.00968 0.00000 -0.11262 -0.11297 -2.37577 D7 2.19370 -0.00254 0.00000 -0.01609 -0.01560 2.17810 D8 -2.82302 0.00114 0.00000 -0.01002 -0.00953 -2.83255 D9 1.05235 -0.00816 0.00000 -0.10258 -0.10308 0.94926 D10 -0.77433 -0.00102 0.00000 -0.00606 -0.00572 -0.78005 D11 -1.02277 0.00858 0.00000 0.04083 0.04102 -0.98175 D12 2.79754 -0.00105 0.00000 0.01152 0.01181 2.80935 D13 0.71683 0.00099 0.00000 0.03389 0.03439 0.75122 D14 2.28761 0.01013 0.00000 0.05702 0.05719 2.34479 D15 -0.17526 0.00049 0.00000 0.02770 0.02797 -0.14729 D16 -2.25598 0.00254 0.00000 0.05008 0.05055 -2.20542 D17 1.68483 -0.00100 0.00000 -0.01322 -0.01375 1.67109 D18 -2.59595 -0.00273 0.00000 -0.02341 -0.02301 -2.61896 D19 -0.54047 -0.00150 0.00000 -0.01473 -0.01462 -0.55510 D20 -2.43084 -0.00036 0.00000 -0.00718 -0.00797 -2.43880 D21 -0.42843 -0.00210 0.00000 -0.01737 -0.01723 -0.44566 D22 1.62704 -0.00087 0.00000 -0.00869 -0.00884 1.61820 D23 -0.42568 -0.00276 0.00000 -0.02475 -0.02476 -0.45044 D24 1.57673 -0.00449 0.00000 -0.03495 -0.03403 1.54270 D25 -2.65099 -0.00327 0.00000 -0.02626 -0.02564 -2.67662 D26 0.66974 0.00103 0.00000 0.02099 0.02147 0.69121 D27 2.71753 0.00271 0.00000 0.02346 0.02430 2.74183 D28 -1.56991 0.00092 0.00000 0.02650 0.02708 -1.54283 D29 2.77489 0.00284 0.00000 0.03766 0.03760 2.81249 D30 -1.46050 0.00451 0.00000 0.04013 0.04042 -1.42008 D31 0.53524 0.00272 0.00000 0.04317 0.04320 0.57845 D32 -1.51063 0.00080 0.00000 0.03963 0.03858 -1.47205 D33 0.53716 0.00247 0.00000 0.04210 0.04141 0.57857 D34 2.53291 0.00068 0.00000 0.04514 0.04419 2.57710 D35 -0.06482 -0.00022 0.00000 -0.00879 -0.00903 -0.07385 D36 -1.90907 0.00434 0.00000 0.03919 0.03957 -1.86950 D37 1.96133 -0.00369 0.00000 -0.04486 -0.04542 1.91592 D38 -2.04788 0.00403 0.00000 0.01695 0.01686 -2.03102 D39 2.39105 0.00859 0.00000 0.06493 0.06547 2.45652 D40 -0.02173 0.00056 0.00000 -0.01911 -0.01952 -0.04125 D41 1.77128 -0.00425 0.00000 -0.01894 -0.01903 1.75226 D42 -0.07297 0.00031 0.00000 0.02904 0.02957 -0.04340 D43 -2.48575 -0.00772 0.00000 -0.05500 -0.05541 -2.54116 Item Value Threshold Converged? Maximum Force 0.018380 0.000450 NO RMS Force 0.004436 0.000300 NO Maximum Displacement 0.175643 0.001800 NO RMS Displacement 0.052516 0.001200 NO Predicted change in Energy=-8.819811D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868005 1.807960 -0.017628 2 1 0 -3.323589 0.853964 0.241221 3 6 0 -2.207627 1.828486 -1.246857 4 1 0 -2.233649 0.887651 -1.793572 5 6 0 -1.363296 2.815432 -1.767572 6 1 0 -1.657170 3.850802 -1.885270 7 1 0 -0.732816 2.451105 -2.575259 8 6 0 -2.845599 2.776856 0.987555 9 1 0 -3.182117 2.406079 1.952654 10 1 0 -3.094975 3.814702 0.808690 11 6 0 0.068990 3.504761 -0.013347 12 1 0 0.890262 2.851329 -0.282329 13 1 0 0.165614 4.511481 -0.407287 14 6 0 -0.547007 3.425972 1.229141 15 1 0 -0.813223 4.384105 1.663241 16 1 0 -0.251642 2.681892 1.959067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088425 0.000000 3 C 1.395538 2.099867 0.000000 4 H 2.098417 2.308568 1.088460 0.000000 5 C 2.518224 3.424230 1.399321 2.115309 0.000000 6 H 3.021161 4.034843 2.190967 3.020100 1.082685 7 H 3.393250 4.146749 2.080234 2.303893 1.087473 8 C 1.396301 2.117310 2.509784 3.417346 3.128808 9 H 2.082889 2.314752 3.394130 4.152039 4.161221 10 H 2.182047 3.023285 2.992944 4.010147 3.261039 11 C 3.391916 4.312902 3.084547 3.914156 2.367261 12 H 3.909381 4.692559 3.401975 3.987319 2.699215 13 H 4.082120 5.096325 3.679078 4.561841 2.657917 14 C 3.091833 3.911601 3.382335 4.292393 3.165340 15 H 3.699186 4.559164 4.116336 5.117847 3.812322 16 H 3.393587 3.966002 3.851250 4.607597 3.891201 6 7 8 9 10 6 H 0.000000 7 H 1.813744 0.000000 8 C 3.289202 4.154950 0.000000 9 H 4.375197 5.148116 1.087261 0.000000 10 H 3.053851 4.346298 1.082268 1.816719 0.000000 11 C 2.569722 2.883831 3.166462 3.954991 3.283669 12 H 3.171401 2.837620 3.946494 4.666654 4.242703 13 H 2.437924 3.122888 3.744585 4.605360 3.549020 14 C 3.333542 3.931711 2.400676 2.916755 2.611520 15 H 3.686271 4.659167 2.677752 3.099678 2.502174 16 H 4.256852 4.565621 2.771546 2.943432 3.269735 11 12 13 14 15 11 C 0.000000 12 H 1.083427 0.000000 13 H 1.085362 1.815719 0.000000 14 C 1.389041 2.163445 2.089032 0.000000 15 H 2.088658 3.006078 2.293782 1.085050 0.000000 16 H 2.161095 2.521211 3.020120 1.083368 1.816703 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419039 0.678339 0.200996 2 1 0 -2.164285 1.124106 0.857173 3 6 0 -1.388906 -0.716846 0.209773 4 1 0 -2.116986 -1.183940 0.870430 5 6 0 -0.434779 -1.572711 -0.351686 6 1 0 -0.157880 -1.553146 -1.398181 7 1 0 -0.465287 -2.575406 0.068159 8 6 0 -0.500044 1.555299 -0.378698 9 1 0 -0.572860 2.571160 0.001908 10 1 0 -0.212088 1.500143 -1.420496 11 6 0 1.694568 -0.666109 0.146187 12 1 0 1.866258 -1.272964 1.027132 13 1 0 2.143644 -1.069711 -0.755725 14 6 0 1.672480 0.721243 0.210992 15 1 0 2.144926 1.220542 -0.628549 16 1 0 1.788870 1.243926 1.152768 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1287893 3.1526503 1.9819952 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4645235835 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.89D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998285 -0.004813 0.001669 -0.058319 Ang= -6.71 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.520509255 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0107 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 -0.001817703 0.005496676 0.001751899 2 1 0.005316811 -0.003468128 0.003336834 3 6 0.000874201 0.005481110 -0.003866758 4 1 0.006044177 -0.003752225 0.002717786 5 6 -0.002911924 -0.006829052 0.000076359 6 1 0.002667435 0.003589905 0.011021061 7 1 0.002261884 0.005119381 -0.003167240 8 6 -0.001618422 -0.006523830 -0.001388820 9 1 -0.001030361 0.004958947 0.003677599 10 1 0.011176551 0.004143449 -0.002887647 11 6 -0.001246677 0.003497922 -0.000495328 12 1 -0.004266002 -0.007036122 -0.002985160 13 1 -0.001656230 -0.000884109 -0.007110187 14 6 -0.000582942 0.004438712 -0.001264430 15 1 -0.008282612 -0.001511473 0.002658454 16 1 -0.004928186 -0.006721161 -0.002074421 ------------------------------------------------------------------- Cartesian Forces: Max 0.011176551 RMS 0.004528877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014087368 RMS 0.003488195 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 --- -0.05249 -0.00080 0.00222 0.00473 0.00746 Eigenvalues --- 0.01551 0.01610 0.01871 0.02105 0.02987 Eigenvalues --- 0.03076 0.03479 0.03801 0.03823 0.04081 Eigenvalues --- 0.04447 0.04766 0.04981 0.05380 0.05761 Eigenvalues --- 0.06020 0.07586 0.08267 0.11364 0.11558 Eigenvalues --- 0.12165 0.13650 0.14972 0.23149 0.24752 Eigenvalues --- 0.25119 0.39024 0.39228 0.39249 0.39379 Eigenvalues --- 0.39436 0.39585 0.39671 0.39824 0.39834 Eigenvalues --- 0.39864 0.57392 Eigenvectors required to have negative eigenvalues: R11 R8 D14 D6 D11 1 0.63331 0.61296 0.16958 -0.16173 0.15251 D9 D39 D43 R14 A11 1 -0.14297 0.12134 -0.12062 -0.10331 -0.08252 RFO step: Lambda0=7.086168376D-04 Lambda=-2.15692451D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.912 Iteration 1 RMS(Cart)= 0.11308009 RMS(Int)= 0.01005071 Iteration 2 RMS(Cart)= 0.01069746 RMS(Int)= 0.00192058 Iteration 3 RMS(Cart)= 0.00012228 RMS(Int)= 0.00191626 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00191626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05682 0.00161 0.00000 0.00253 0.00253 2.05936 R2 2.63718 0.00316 0.00000 0.02410 0.02447 2.66165 R3 2.63863 -0.00278 0.00000 -0.01332 -0.01417 2.62446 R4 2.05689 0.00173 0.00000 0.00348 0.00348 2.06037 R5 2.64433 -0.00425 0.00000 -0.02155 -0.02026 2.62407 R6 2.04598 0.00151 0.00000 0.00102 0.00102 2.04700 R7 2.05503 0.00195 0.00000 0.00298 0.00298 2.05801 R8 4.47348 -0.01293 0.00000 -0.07815 -0.07771 4.39576 R9 2.05462 0.00189 0.00000 0.00195 0.00195 2.05657 R10 2.04519 0.00188 0.00000 0.00180 0.00180 2.04699 R11 4.53662 -0.01409 0.00000 -0.18761 -0.18820 4.34842 R12 2.04738 0.00175 0.00000 0.00254 0.00254 2.04992 R13 2.05104 0.00161 0.00000 0.00207 0.00207 2.05311 R14 2.62491 0.00101 0.00000 0.02189 0.02132 2.64623 R15 2.05045 0.00176 0.00000 0.00292 0.00292 2.05337 R16 2.04727 0.00188 0.00000 0.00271 0.00271 2.04998 A1 2.00473 0.00066 0.00000 0.01314 0.01491 2.01964 A2 2.03053 -0.00099 0.00000 0.00520 0.00688 2.03741 A3 2.23483 0.00015 0.00000 -0.02185 -0.02580 2.20903 A4 2.00248 0.00098 0.00000 0.01459 0.01493 2.01741 A5 2.24423 -0.00073 0.00000 -0.03078 -0.03229 2.21194 A6 2.02324 -0.00045 0.00000 0.01265 0.01341 2.03665 A7 2.15455 0.00162 0.00000 0.01410 0.01028 2.16483 A8 1.97133 0.00268 0.00000 0.04344 0.04182 2.01315 A9 1.86994 -0.00138 0.00000 -0.03073 -0.03174 1.83819 A10 1.97905 0.00014 0.00000 0.01830 0.01553 1.99458 A11 1.53711 -0.00419 0.00000 -0.08129 -0.08211 1.45500 A12 1.87251 -0.00185 0.00000 -0.01276 -0.01041 1.86210 A13 1.97948 0.00279 0.00000 0.03879 0.03839 2.01788 A14 2.14450 0.00205 0.00000 0.02440 0.01881 2.16331 A15 1.84984 -0.00181 0.00000 -0.03730 -0.04229 1.80755 A16 1.98494 0.00002 0.00000 0.02084 0.01698 2.00192 A17 1.87468 -0.00174 0.00000 -0.01509 -0.01187 1.86282 A18 1.54876 -0.00459 0.00000 -0.08563 -0.08358 1.46518 A19 1.67000 -0.00372 0.00000 -0.06959 -0.06730 1.60270 A20 1.62582 -0.00363 0.00000 -0.02973 -0.02715 1.59866 A21 1.95845 0.00064 0.00000 -0.00095 -0.00618 1.95227 A22 1.98430 0.00003 0.00000 0.02429 0.02120 2.00550 A23 2.12237 0.00170 0.00000 0.01518 0.01429 2.13667 A24 2.00067 0.00214 0.00000 0.02290 0.02194 2.02261 A25 1.92830 0.00088 0.00000 -0.01431 -0.02030 1.90800 A26 1.61492 -0.00470 0.00000 -0.06731 -0.06502 1.54990 A27 1.71442 -0.00362 0.00000 -0.03448 -0.03086 1.68356 A28 2.00048 0.00277 0.00000 0.02143 0.01994 2.02042 A29 2.11849 0.00152 0.00000 0.02165 0.02044 2.13893 A30 1.98649 0.00002 0.00000 0.02720 0.02361 2.01009 D1 0.00267 -0.00022 0.00000 -0.01566 -0.01615 -0.01348 D2 -2.95580 0.00120 0.00000 0.00659 0.00679 -2.94901 D3 2.96310 -0.00158 0.00000 -0.03872 -0.04035 2.92274 D4 0.00462 -0.00016 0.00000 -0.01647 -0.01741 -0.01279 D5 0.12560 -0.00074 0.00000 -0.11402 -0.11283 0.01277 D6 -2.37577 -0.00869 0.00000 -0.25883 -0.26117 -2.63694 D7 2.17810 -0.00248 0.00000 -0.13493 -0.13435 2.04375 D8 -2.83255 0.00050 0.00000 -0.09131 -0.08908 -2.92162 D9 0.94926 -0.00746 0.00000 -0.23612 -0.23741 0.71185 D10 -0.78005 -0.00125 0.00000 -0.11222 -0.11060 -0.89065 D11 -0.98175 0.00700 0.00000 0.17740 0.17739 -0.80435 D12 2.80935 -0.00026 0.00000 0.04745 0.04553 2.85489 D13 0.75122 0.00137 0.00000 0.05796 0.05570 0.80692 D14 2.34479 0.00830 0.00000 0.19977 0.20049 2.54528 D15 -0.14729 0.00105 0.00000 0.06982 0.06863 -0.07866 D16 -2.20542 0.00267 0.00000 0.08033 0.07880 -2.12663 D17 1.67109 -0.00142 0.00000 0.03249 0.03134 1.70242 D18 -2.61896 -0.00226 0.00000 0.04573 0.04510 -2.57386 D19 -0.55510 -0.00148 0.00000 0.05637 0.05471 -0.50039 D20 -2.43880 -0.00140 0.00000 0.01364 0.01405 -2.42475 D21 -0.44566 -0.00225 0.00000 0.02689 0.02781 -0.41785 D22 1.61820 -0.00147 0.00000 0.03752 0.03742 1.65562 D23 -0.45044 -0.00280 0.00000 0.00515 0.00508 -0.44537 D24 1.54270 -0.00365 0.00000 0.01839 0.01883 1.56153 D25 -2.67662 -0.00287 0.00000 0.02903 0.02845 -2.64818 D26 0.69121 0.00124 0.00000 0.20963 0.20944 0.90065 D27 2.74183 0.00240 0.00000 0.19970 0.20012 2.94195 D28 -1.54283 0.00117 0.00000 0.21137 0.21218 -1.33065 D29 2.81249 0.00261 0.00000 0.22690 0.22576 3.03824 D30 -1.42008 0.00377 0.00000 0.21698 0.21644 -1.20364 D31 0.57845 0.00254 0.00000 0.22864 0.22849 0.80694 D32 -1.47205 0.00089 0.00000 0.21843 0.21701 -1.25504 D33 0.57857 0.00206 0.00000 0.20851 0.20769 0.78626 D34 2.57710 0.00082 0.00000 0.22017 0.21975 2.79684 D35 -0.07385 -0.00034 0.00000 -0.15086 -0.15128 -0.22513 D36 -1.86950 0.00347 0.00000 -0.07236 -0.07153 -1.94103 D37 1.91592 -0.00348 0.00000 -0.19476 -0.19634 1.71958 D38 -2.03102 0.00302 0.00000 -0.06575 -0.06488 -2.09589 D39 2.45652 0.00683 0.00000 0.01275 0.01487 2.47139 D40 -0.04125 -0.00012 0.00000 -0.10965 -0.10994 -0.15119 D41 1.75226 -0.00326 0.00000 -0.17546 -0.17654 1.57572 D42 -0.04340 0.00055 0.00000 -0.09697 -0.09679 -0.14018 D43 -2.54116 -0.00640 0.00000 -0.21937 -0.22159 -2.76276 Item Value Threshold Converged? Maximum Force 0.014087 0.000450 NO RMS Force 0.003488 0.000300 NO Maximum Displacement 0.398386 0.001800 NO RMS Displacement 0.119830 0.001200 NO Predicted change in Energy=-1.613437D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823533 1.818385 0.017647 2 1 0 -3.226194 0.862911 0.353089 3 6 0 -2.154679 1.798474 -1.221735 4 1 0 -2.098007 0.825605 -1.710687 5 6 0 -1.378723 2.814819 -1.763160 6 1 0 -1.673317 3.857010 -1.783958 7 1 0 -0.726941 2.517228 -2.583314 8 6 0 -2.822483 2.855004 0.941873 9 1 0 -3.216308 2.608360 1.925969 10 1 0 -2.892516 3.902706 0.675833 11 6 0 0.005538 3.520004 -0.031844 12 1 0 0.824215 2.904572 -0.389247 13 1 0 0.003377 4.540351 -0.405044 14 6 0 -0.587632 3.326272 1.221761 15 1 0 -0.868456 4.229800 1.756048 16 1 0 -0.360190 2.471076 1.849219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089765 0.000000 3 C 1.408485 2.122144 0.000000 4 H 2.121117 2.352312 1.090303 0.000000 5 C 2.500326 3.420761 1.388598 2.115915 0.000000 6 H 2.953772 3.992871 2.187549 3.061886 1.083226 7 H 3.413074 4.195889 2.099747 2.345823 1.089051 8 C 1.388803 2.116148 2.498683 3.417514 3.066474 9 H 2.102386 2.349604 3.419212 4.201676 4.126623 10 H 2.186861 3.075038 2.927962 3.974327 3.069814 11 C 3.301757 4.201477 3.007664 3.808307 2.326138 12 H 3.827718 4.596221 3.284859 3.822001 2.597812 13 H 3.947048 4.952621 3.583585 4.463167 2.594637 14 C 2.953450 3.712782 3.280317 4.139303 3.130043 15 H 3.557989 4.343174 4.053752 5.011845 3.827188 16 H 3.138267 3.610897 3.619854 4.289583 3.768933 6 7 8 9 10 6 H 0.000000 7 H 1.824722 0.000000 8 C 3.123260 4.114891 0.000000 9 H 4.207553 5.151590 1.088290 0.000000 10 H 2.745744 4.151061 1.083218 1.828391 0.000000 11 C 2.449904 2.837619 3.063993 3.878714 3.007655 12 H 3.014966 2.714783 3.882363 4.666240 3.993089 13 H 2.275887 3.061250 3.555287 4.419569 3.156119 14 C 3.239559 3.892628 2.301085 2.814471 2.437787 15 H 3.649440 4.667225 2.524117 2.858383 2.317471 16 H 4.104277 4.447919 2.652087 2.860446 3.136730 11 12 13 14 15 11 C 0.000000 12 H 1.084769 0.000000 13 H 1.086458 1.830245 0.000000 14 C 1.400325 2.183229 2.114184 0.000000 15 H 2.112874 3.037047 2.350926 1.086594 0.000000 16 H 2.184584 2.569331 3.081523 1.084801 1.833064 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324597 0.768843 0.200977 2 1 0 -1.980473 1.297415 0.892370 3 6 0 -1.396380 -0.637141 0.244433 4 1 0 -2.091823 -1.050799 0.975191 5 6 0 -0.528984 -1.532352 -0.367471 6 1 0 -0.191407 -1.444715 -1.393015 7 1 0 -0.578242 -2.555671 0.001886 8 6 0 -0.362489 1.528437 -0.451817 9 1 0 -0.347320 2.586823 -0.198905 10 1 0 0.032446 1.291607 -1.432276 11 6 0 1.606577 -0.748731 0.118570 12 1 0 1.710035 -1.441644 0.946756 13 1 0 1.988794 -1.111116 -0.831681 14 6 0 1.624554 0.640307 0.295094 15 1 0 2.141041 1.207518 -0.474451 16 1 0 1.604860 1.104410 1.275407 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1594334 3.3523555 2.0986578 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3160064713 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.70D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999545 0.001712 0.006108 0.029497 Ang= 3.46 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.534328969 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0107 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 -0.000494688 0.002016573 -0.005039835 2 1 0.002951898 -0.000832399 0.001333904 3 6 -0.003227725 0.001187306 0.003248900 4 1 0.003610182 -0.001022154 0.002526618 5 6 -0.000222783 -0.002843288 0.000753156 6 1 -0.000380474 0.000273355 0.005950405 7 1 -0.000049392 0.004419159 -0.001652723 8 6 0.001850372 -0.003437895 -0.001793253 9 1 -0.000073582 0.004371969 0.001411476 10 1 0.002512705 -0.000671946 -0.003244571 11 6 -0.004948414 -0.000314282 0.010233881 12 1 -0.003864557 -0.004291045 -0.000965279 13 1 0.002472451 -0.000531647 -0.002020351 14 6 0.003462089 0.006160460 -0.010447364 15 1 -0.003730083 -0.002711261 0.002273571 16 1 0.000132001 -0.001772905 -0.002568537 ------------------------------------------------------------------- Cartesian Forces: Max 0.010447364 RMS 0.003465748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012474937 RMS 0.002202537 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 --- -0.05229 -0.00122 0.00250 0.00533 0.00743 Eigenvalues --- 0.01594 0.01715 0.01894 0.02146 0.03003 Eigenvalues --- 0.03058 0.03423 0.03707 0.03791 0.04077 Eigenvalues --- 0.04386 0.04658 0.04844 0.05199 0.05728 Eigenvalues --- 0.05997 0.07540 0.08229 0.10978 0.11424 Eigenvalues --- 0.12079 0.13429 0.14913 0.23099 0.24578 Eigenvalues --- 0.25296 0.39024 0.39227 0.39248 0.39379 Eigenvalues --- 0.39435 0.39585 0.39671 0.39822 0.39833 Eigenvalues --- 0.39867 0.57345 Eigenvectors required to have negative eigenvalues: R11 R8 D14 D6 D11 1 0.63387 0.61360 0.17127 -0.15948 0.15538 D9 D39 D43 R14 A11 1 -0.14124 0.12593 -0.12139 -0.10885 -0.07825 RFO step: Lambda0=2.109152738D-05 Lambda=-9.96305668D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10482385 RMS(Int)= 0.01932542 Iteration 2 RMS(Cart)= 0.02071100 RMS(Int)= 0.00187828 Iteration 3 RMS(Cart)= 0.00031371 RMS(Int)= 0.00185855 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00185855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05936 0.00005 0.00000 -0.00074 -0.00074 2.05862 R2 2.66165 -0.00689 0.00000 -0.00288 -0.00234 2.65932 R3 2.62446 -0.00250 0.00000 -0.00625 -0.00515 2.61931 R4 2.06037 -0.00004 0.00000 -0.00139 -0.00139 2.05899 R5 2.62407 -0.00224 0.00000 -0.01852 -0.01900 2.60507 R6 2.04700 0.00025 0.00000 -0.00021 -0.00021 2.04679 R7 2.05801 0.00000 0.00000 -0.00187 -0.00187 2.05614 R8 4.39576 -0.00506 0.00000 -0.07280 -0.07434 4.32142 R9 2.05657 0.00031 0.00000 0.00003 0.00003 2.05660 R10 2.04699 -0.00001 0.00000 0.00048 0.00048 2.04746 R11 4.34842 -0.00448 0.00000 -0.15889 -0.15772 4.19070 R12 2.04992 -0.00016 0.00000 -0.00082 -0.00082 2.04909 R13 2.05311 0.00019 0.00000 0.00104 0.00104 2.05415 R14 2.64623 -0.01247 0.00000 -0.02106 -0.02156 2.62467 R15 2.05337 -0.00018 0.00000 -0.00151 -0.00151 2.05185 R16 2.04998 -0.00006 0.00000 0.00071 0.00071 2.05069 A1 2.01964 0.00063 0.00000 0.02440 0.02585 2.04550 A2 2.03741 0.00022 0.00000 0.01597 0.01738 2.05479 A3 2.20903 -0.00105 0.00000 -0.04105 -0.04409 2.16494 A4 2.01741 0.00071 0.00000 0.02188 0.02391 2.04131 A5 2.21194 -0.00117 0.00000 -0.03973 -0.04446 2.16747 A6 2.03665 0.00027 0.00000 0.01675 0.01920 2.05585 A7 2.16483 -0.00018 0.00000 -0.00923 -0.01153 2.15330 A8 2.01315 0.00133 0.00000 0.02967 0.03084 2.04399 A9 1.83819 -0.00023 0.00000 -0.04390 -0.05060 1.78759 A10 1.99458 -0.00003 0.00000 0.01426 0.01346 2.00804 A11 1.45500 -0.00106 0.00000 -0.02282 -0.02212 1.43288 A12 1.86210 -0.00123 0.00000 -0.00480 -0.00064 1.86146 A13 2.01788 0.00140 0.00000 0.02789 0.02850 2.04637 A14 2.16331 -0.00038 0.00000 -0.01360 -0.01424 2.14907 A15 1.80755 -0.00017 0.00000 -0.00797 -0.01012 1.79743 A16 2.00192 -0.00024 0.00000 0.00292 0.00250 2.00443 A17 1.86282 -0.00174 0.00000 -0.02433 -0.02301 1.83981 A18 1.46518 -0.00001 0.00000 -0.00937 -0.00908 1.45609 A19 1.60270 -0.00185 0.00000 -0.02065 -0.01685 1.58585 A20 1.59866 -0.00059 0.00000 0.00513 0.00814 1.60680 A21 1.95227 0.00037 0.00000 -0.02455 -0.03300 1.91927 A22 2.00550 -0.00010 0.00000 0.01393 0.01328 2.01878 A23 2.13667 0.00102 0.00000 0.00598 0.00558 2.14224 A24 2.02261 0.00008 0.00000 0.00243 0.00335 2.02596 A25 1.90800 0.00005 0.00000 0.03026 0.02440 1.93239 A26 1.54990 -0.00145 0.00000 -0.01646 -0.01475 1.53514 A27 1.68356 -0.00073 0.00000 -0.05331 -0.05087 1.63269 A28 2.02042 0.00132 0.00000 0.02978 0.03023 2.05065 A29 2.13893 -0.00004 0.00000 -0.01064 -0.01017 2.12876 A30 2.01009 -0.00027 0.00000 0.00111 -0.00015 2.00995 D1 -0.01348 0.00013 0.00000 -0.00083 -0.00142 -0.01490 D2 -2.94901 0.00125 0.00000 0.00288 0.00336 -2.94565 D3 2.92274 -0.00100 0.00000 -0.00213 -0.00364 2.91911 D4 -0.01279 0.00013 0.00000 0.00158 0.00115 -0.01164 D5 0.01277 -0.00053 0.00000 -0.05261 -0.05252 -0.03975 D6 -2.63694 -0.00228 0.00000 -0.09392 -0.09458 -2.73152 D7 2.04375 -0.00206 0.00000 -0.07335 -0.07313 1.97062 D8 -2.92162 0.00057 0.00000 -0.05208 -0.05112 -2.97274 D9 0.71185 -0.00118 0.00000 -0.09339 -0.09317 0.61868 D10 -0.89065 -0.00096 0.00000 -0.07282 -0.07172 -0.96237 D11 -0.80435 0.00277 0.00000 0.18853 0.18853 -0.61582 D12 2.85489 0.00030 0.00000 0.10807 0.10573 2.96062 D13 0.80692 0.00124 0.00000 0.12721 0.12456 0.93149 D14 2.54528 0.00386 0.00000 0.19185 0.19295 2.73823 D15 -0.07866 0.00139 0.00000 0.11139 0.11015 0.03149 D16 -2.12663 0.00233 0.00000 0.13053 0.12898 -1.99764 D17 1.70242 -0.00148 0.00000 -0.26040 -0.25983 1.44259 D18 -2.57386 -0.00170 0.00000 -0.24715 -0.24698 -2.82084 D19 -0.50039 -0.00179 0.00000 -0.24822 -0.24774 -0.74812 D20 -2.42475 -0.00195 0.00000 -0.27756 -0.27683 -2.70158 D21 -0.41785 -0.00216 0.00000 -0.26431 -0.26398 -0.68183 D22 1.65562 -0.00225 0.00000 -0.26538 -0.26474 1.39089 D23 -0.44537 -0.00227 0.00000 -0.26900 -0.26876 -0.71413 D24 1.56153 -0.00249 0.00000 -0.25574 -0.25591 1.30562 D25 -2.64818 -0.00258 0.00000 -0.25682 -0.25667 -2.90485 D26 0.90065 0.00133 0.00000 -0.04844 -0.04937 0.85129 D27 2.94195 0.00220 0.00000 -0.01816 -0.01877 2.92318 D28 -1.33065 0.00174 0.00000 -0.02055 -0.02065 -1.35130 D29 3.03824 0.00201 0.00000 -0.03209 -0.03263 3.00561 D30 -1.20364 0.00289 0.00000 -0.00182 -0.00204 -1.20568 D31 0.80694 0.00242 0.00000 -0.00421 -0.00392 0.80302 D32 -1.25504 0.00173 0.00000 -0.03212 -0.03261 -1.28765 D33 0.78626 0.00260 0.00000 -0.00185 -0.00202 0.78424 D34 2.79684 0.00214 0.00000 -0.00424 -0.00390 2.79295 D35 -0.22513 0.00047 0.00000 0.16652 0.16686 -0.05827 D36 -1.94103 0.00160 0.00000 0.15713 0.15749 -1.78355 D37 1.71958 -0.00049 0.00000 0.11323 0.11237 1.83195 D38 -2.09589 0.00202 0.00000 0.20978 0.21141 -1.88448 D39 2.47139 0.00315 0.00000 0.20039 0.20204 2.67342 D40 -0.15119 0.00106 0.00000 0.15649 0.15692 0.00573 D41 1.57572 0.00001 0.00000 0.15957 0.15909 1.73481 D42 -0.14018 0.00114 0.00000 0.15018 0.14972 0.00953 D43 -2.76276 -0.00095 0.00000 0.10628 0.10460 -2.65816 Item Value Threshold Converged? Maximum Force 0.012475 0.000450 NO RMS Force 0.002203 0.000300 NO Maximum Displacement 0.439406 0.001800 NO RMS Displacement 0.120617 0.001200 NO Predicted change in Energy=-8.350323D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.754894 1.780243 0.036057 2 1 0 -3.081118 0.813059 0.416674 3 6 0 -2.104890 1.794324 -1.212000 4 1 0 -1.960429 0.833245 -1.704562 5 6 0 -1.440335 2.886828 -1.726968 6 1 0 -1.765167 3.908621 -1.573455 7 1 0 -0.833968 2.724736 -2.615746 8 6 0 -2.793036 2.860837 0.903280 9 1 0 -3.183774 2.683532 1.903430 10 1 0 -2.854106 3.888755 0.566282 11 6 0 0.003788 3.425376 -0.037612 12 1 0 0.706460 2.672048 -0.376029 13 1 0 0.157813 4.425319 -0.435078 14 6 0 -0.648307 3.348573 1.186299 15 1 0 -0.961099 4.280717 1.646968 16 1 0 -0.482787 2.526361 1.874908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089374 0.000000 3 C 1.407249 2.137401 0.000000 4 H 2.134885 2.399165 1.089569 0.000000 5 C 2.461880 3.404099 1.378546 2.118539 0.000000 6 H 2.846064 3.908304 2.171707 3.084356 1.083117 7 H 3.407944 4.230811 2.109836 2.382627 1.088063 8 C 1.386079 2.124423 2.466861 3.406642 2.957816 9 H 2.118243 2.391579 3.414760 4.235298 4.032456 10 H 2.176420 3.087689 2.847850 3.910439 2.874300 11 C 3.212821 4.067827 2.913080 3.654589 2.286799 12 H 3.598070 4.293014 3.061525 3.501214 2.545564 13 H 3.962607 4.925908 3.556059 4.359075 2.567101 14 C 2.867129 3.597183 3.207672 4.050385 3.054118 15 H 3.473486 4.246499 3.957790 4.910853 3.681852 16 H 3.016710 3.437030 3.563158 4.226426 3.744375 6 7 8 9 10 6 H 0.000000 7 H 1.831689 0.000000 8 C 2.878989 4.029890 0.000000 9 H 3.949939 5.093745 1.088308 0.000000 10 H 2.400970 3.944768 1.083471 1.830084 0.000000 11 C 2.391974 2.799912 3.004364 3.805066 2.957526 12 H 3.011957 2.718828 3.730784 4.508879 3.878912 13 H 2.293628 2.937843 3.598098 4.434935 3.219049 14 C 3.029401 3.857354 2.217622 2.717564 2.354095 15 H 3.340075 4.539600 2.434157 2.749010 2.214721 16 H 3.930184 4.508731 2.528475 2.705706 3.031793 11 12 13 14 15 11 C 0.000000 12 H 1.084333 0.000000 13 H 1.087009 1.838058 0.000000 14 C 1.388914 2.175764 2.106673 0.000000 15 H 2.121420 3.075888 2.368077 1.085793 0.000000 16 H 2.168575 2.549952 3.058177 1.085179 1.832622 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261331 0.801517 0.249451 2 1 0 -1.836080 1.357435 0.989285 3 6 0 -1.381892 -0.600500 0.262177 4 1 0 -2.031897 -1.033504 1.021888 5 6 0 -0.565475 -1.454642 -0.447960 6 1 0 -0.166801 -1.220824 -1.427517 7 1 0 -0.644397 -2.516498 -0.224098 8 6 0 -0.297401 1.490923 -0.469420 9 1 0 -0.199858 2.557542 -0.276485 10 1 0 0.060008 1.169374 -1.440386 11 6 0 1.523942 -0.799424 0.211188 12 1 0 1.448565 -1.404264 1.107996 13 1 0 1.988265 -1.282393 -0.644811 14 6 0 1.597767 0.587132 0.244267 15 1 0 2.099578 1.082221 -0.581578 16 1 0 1.588953 1.140872 1.177492 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2704511 3.5079116 2.2226859 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6002376698 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.40D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 0.001160 0.003152 0.017328 Ang= 2.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541114339 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0103 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 -0.001915614 0.000020473 -0.005501514 2 1 0.001800086 -0.000239943 0.000629974 3 6 -0.006897284 -0.003987592 0.005193050 4 1 0.001169584 -0.000150118 0.000810317 5 6 0.004511884 0.002409584 -0.000171342 6 1 -0.002629509 -0.001027243 0.000873084 7 1 0.000623148 0.003823256 -0.000320414 8 6 0.002737546 -0.002411052 -0.000111805 9 1 -0.000232908 0.003307919 0.000385192 10 1 -0.002051073 -0.001457031 -0.003096615 11 6 -0.000158841 0.003683193 0.000575854 12 1 -0.000838787 -0.000831532 0.002141485 13 1 0.001849797 -0.001929906 -0.003732403 14 6 -0.000620276 0.000052477 0.001087801 15 1 0.002504986 -0.000511731 0.002973061 16 1 0.000147260 -0.000750755 -0.001735726 ------------------------------------------------------------------- Cartesian Forces: Max 0.006897284 RMS 0.002424104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005762103 RMS 0.001385446 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05228 -0.00007 0.00208 0.00502 0.00747 Eigenvalues --- 0.01607 0.01742 0.01925 0.02161 0.02976 Eigenvalues --- 0.03048 0.03405 0.03671 0.03787 0.04123 Eigenvalues --- 0.04359 0.04627 0.04797 0.05156 0.05694 Eigenvalues --- 0.06067 0.07535 0.08235 0.10882 0.11397 Eigenvalues --- 0.12030 0.13388 0.14853 0.23138 0.24455 Eigenvalues --- 0.25237 0.39024 0.39227 0.39247 0.39378 Eigenvalues --- 0.39436 0.39586 0.39671 0.39821 0.39833 Eigenvalues --- 0.39868 0.57366 Eigenvectors required to have negative eigenvalues: R11 R8 D14 D6 D11 1 -0.63484 -0.61293 -0.17195 0.16096 -0.15579 D9 D39 D43 R14 A11 1 0.14319 -0.12723 0.12207 0.10828 0.07866 RFO step: Lambda0=2.042417567D-06 Lambda=-5.99724268D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.874 Iteration 1 RMS(Cart)= 0.08195996 RMS(Int)= 0.00320575 Iteration 2 RMS(Cart)= 0.00399111 RMS(Int)= 0.00095102 Iteration 3 RMS(Cart)= 0.00000658 RMS(Int)= 0.00095100 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05862 -0.00011 0.00000 -0.00047 -0.00047 2.05815 R2 2.65932 -0.00576 0.00000 -0.01917 -0.01955 2.63977 R3 2.61931 -0.00029 0.00000 0.00453 0.00470 2.62401 R4 2.05899 -0.00008 0.00000 -0.00166 -0.00166 2.05733 R5 2.60507 0.00532 0.00000 0.03503 0.03447 2.63954 R6 2.04679 -0.00006 0.00000 0.00207 0.00207 2.04886 R7 2.05614 0.00004 0.00000 -0.00035 -0.00035 2.05579 R8 4.32142 -0.00052 0.00000 -0.18174 -0.18079 4.14063 R9 2.05660 -0.00010 0.00000 -0.00081 -0.00081 2.05580 R10 2.04746 -0.00030 0.00000 0.00103 0.00103 2.04849 R11 4.19070 0.00243 0.00000 0.12467 0.12396 4.31466 R12 2.04909 -0.00063 0.00000 -0.00019 -0.00019 2.04890 R13 2.05415 -0.00015 0.00000 -0.00017 -0.00017 2.05398 R14 2.62467 0.00001 0.00000 0.01104 0.01148 2.63615 R15 2.05185 0.00010 0.00000 0.00088 0.00088 2.05273 R16 2.05069 -0.00051 0.00000 -0.00129 -0.00129 2.04940 A1 2.04550 0.00032 0.00000 0.02699 0.02706 2.07256 A2 2.05479 0.00042 0.00000 0.01769 0.01850 2.07329 A3 2.16494 -0.00095 0.00000 -0.04371 -0.04462 2.12032 A4 2.04131 0.00014 0.00000 0.03194 0.03298 2.07429 A5 2.16747 -0.00033 0.00000 -0.04754 -0.04925 2.11822 A6 2.05585 0.00001 0.00000 0.01698 0.01751 2.07336 A7 2.15330 -0.00086 0.00000 -0.03169 -0.03323 2.12007 A8 2.04399 0.00123 0.00000 0.02712 0.02757 2.07155 A9 1.78759 0.00055 0.00000 0.01239 0.01026 1.79785 A10 2.00804 -0.00050 0.00000 -0.01001 -0.00911 1.99894 A11 1.43288 0.00115 0.00000 0.07116 0.07334 1.50622 A12 1.86146 -0.00172 0.00000 -0.05686 -0.05603 1.80543 A13 2.04637 0.00086 0.00000 0.02920 0.02846 2.07483 A14 2.14907 -0.00135 0.00000 -0.02597 -0.02534 2.12373 A15 1.79743 0.00147 0.00000 -0.03471 -0.03492 1.76251 A16 2.00443 -0.00026 0.00000 -0.00515 -0.00484 1.99959 A17 1.83981 -0.00176 0.00000 -0.02057 -0.01867 1.82114 A18 1.45609 0.00169 0.00000 0.05630 0.05504 1.51113 A19 1.58585 0.00073 0.00000 -0.01071 -0.01057 1.57529 A20 1.60680 -0.00126 0.00000 0.01347 0.01301 1.61982 A21 1.91927 -0.00028 0.00000 0.00973 0.00895 1.92822 A22 2.01878 -0.00073 0.00000 -0.00655 -0.00647 2.01231 A23 2.14224 -0.00089 0.00000 -0.03347 -0.03345 2.10879 A24 2.02596 0.00190 0.00000 0.03430 0.03423 2.06018 A25 1.93239 -0.00129 0.00000 -0.05456 -0.05745 1.87494 A26 1.53514 0.00198 0.00000 0.08086 0.08222 1.61736 A27 1.63269 0.00020 0.00000 -0.01732 -0.01854 1.61416 A28 2.05065 -0.00049 0.00000 0.01537 0.01674 2.06739 A29 2.12876 0.00041 0.00000 -0.02275 -0.02402 2.10474 A30 2.00995 -0.00027 0.00000 0.00860 0.00857 2.01852 D1 -0.01490 0.00030 0.00000 0.01803 0.01924 0.00434 D2 -2.94565 0.00133 0.00000 0.00746 0.00964 -2.93601 D3 2.91911 -0.00082 0.00000 0.02623 0.02723 2.94634 D4 -0.01164 0.00020 0.00000 0.01566 0.01764 0.00599 D5 -0.03975 -0.00105 0.00000 -0.01684 -0.01597 -0.05572 D6 -2.73152 0.00091 0.00000 -0.01151 -0.01102 -2.74254 D7 1.97062 -0.00180 0.00000 -0.05115 -0.04920 1.92142 D8 -2.97274 0.00009 0.00000 -0.02605 -0.02490 -2.99764 D9 0.61868 0.00205 0.00000 -0.02072 -0.01995 0.59873 D10 -0.96237 -0.00065 0.00000 -0.06036 -0.05813 -1.02050 D11 -0.61582 -0.00100 0.00000 0.00951 0.01007 -0.60575 D12 2.96062 -0.00054 0.00000 0.04962 0.04887 3.00949 D13 0.93149 0.00059 0.00000 0.09757 0.09737 1.02885 D14 2.73823 0.00002 0.00000 -0.00272 -0.00125 2.73698 D15 0.03149 0.00048 0.00000 0.03739 0.03755 0.06904 D16 -1.99764 0.00161 0.00000 0.08534 0.08605 -1.91159 D17 1.44259 -0.00105 0.00000 -0.13866 -0.13918 1.30342 D18 -2.82084 -0.00178 0.00000 -0.14527 -0.14580 -2.96664 D19 -0.74812 -0.00032 0.00000 -0.09966 -0.10002 -0.84815 D20 -2.70158 -0.00174 0.00000 -0.15913 -0.15820 -2.85978 D21 -0.68183 -0.00248 0.00000 -0.16573 -0.16483 -0.84666 D22 1.39089 -0.00102 0.00000 -0.12013 -0.11905 1.27184 D23 -0.71413 -0.00193 0.00000 -0.14957 -0.14987 -0.86400 D24 1.30562 -0.00267 0.00000 -0.15618 -0.15649 1.14913 D25 -2.90485 -0.00121 0.00000 -0.11057 -0.11071 -3.01556 D26 0.85129 0.00084 0.00000 0.05994 0.06067 0.91196 D27 2.92318 0.00091 0.00000 0.10077 0.10002 3.02320 D28 -1.35130 0.00074 0.00000 0.11376 0.11305 -1.23825 D29 3.00561 0.00171 0.00000 0.06687 0.06844 3.07405 D30 -1.20568 0.00178 0.00000 0.10770 0.10779 -1.09789 D31 0.80302 0.00161 0.00000 0.12069 0.12082 0.92384 D32 -1.28765 0.00187 0.00000 0.07569 0.07686 -1.21079 D33 0.78424 0.00195 0.00000 0.11653 0.11621 0.90045 D34 2.79295 0.00177 0.00000 0.12951 0.12924 2.92219 D35 -0.05827 0.00071 0.00000 0.02266 0.02209 -0.03617 D36 -1.78355 -0.00073 0.00000 -0.05109 -0.05096 -1.83450 D37 1.83195 0.00020 0.00000 -0.05675 -0.05665 1.77530 D38 -1.88448 0.00045 0.00000 0.04746 0.04705 -1.83743 D39 2.67342 -0.00098 0.00000 -0.02629 -0.02600 2.64742 D40 0.00573 -0.00006 0.00000 -0.03194 -0.03170 -0.02596 D41 1.73481 -0.00007 0.00000 0.06126 0.06094 1.79575 D42 0.00953 -0.00150 0.00000 -0.01249 -0.01211 -0.00258 D43 -2.65816 -0.00057 0.00000 -0.01815 -0.01781 -2.67596 Item Value Threshold Converged? Maximum Force 0.005762 0.000450 NO RMS Force 0.001385 0.000300 NO Maximum Displacement 0.280064 0.001800 NO RMS Displacement 0.082654 0.001200 NO Predicted change in Energy=-4.148418D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.739505 1.743543 0.046886 2 1 0 -3.032823 0.781549 0.464885 3 6 0 -2.068196 1.767325 -1.177907 4 1 0 -1.860905 0.824734 -1.681690 5 6 0 -1.454724 2.930698 -1.648251 6 1 0 -1.877227 3.910612 -1.456493 7 1 0 -0.839518 2.871408 -2.543508 8 6 0 -2.831852 2.875788 0.845388 9 1 0 -3.243528 2.779643 1.847767 10 1 0 -2.913170 3.868705 0.418079 11 6 0 -0.011074 3.400405 -0.068284 12 1 0 0.628648 2.592760 -0.405958 13 1 0 0.212704 4.377174 -0.489275 14 6 0 -0.624360 3.350796 1.183680 15 1 0 -0.850520 4.286665 1.686629 16 1 0 -0.489799 2.490768 1.830501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089124 0.000000 3 C 1.396904 2.145000 0.000000 4 H 2.145722 2.446026 1.088690 0.000000 5 C 2.435875 3.402144 1.396785 2.145038 0.000000 6 H 2.774862 3.849433 2.169737 3.094128 1.084210 7 H 3.404728 4.269488 2.143249 2.444348 1.087878 8 C 1.388565 2.137992 2.430141 3.396423 2.849163 9 H 2.137923 2.439086 3.400132 4.265019 3.929984 10 H 2.164315 3.089829 2.770731 3.844744 2.697525 11 C 3.194181 4.034061 2.851309 3.557955 2.191129 12 H 3.502955 4.176748 2.924075 3.309273 2.449068 13 H 3.992370 4.936840 3.533841 4.282703 2.493158 14 C 2.889533 3.594216 3.188908 4.015020 2.980910 15 H 3.567141 4.305920 4.004420 4.934716 3.650361 16 H 2.966615 3.354594 3.473503 4.122025 3.636803 6 7 8 9 10 6 H 0.000000 7 H 1.827125 0.000000 8 C 2.698300 3.931161 0.000000 9 H 3.750200 5.007093 1.087881 0.000000 10 H 2.142184 3.750417 1.084016 1.827348 0.000000 11 C 2.381169 2.663248 3.011114 3.808590 2.979600 12 H 3.019896 2.608118 3.690669 4.484189 3.853771 13 H 2.349681 2.755789 3.647576 4.467596 3.294377 14 C 2.975498 3.764045 2.283220 2.761751 2.468406 15 H 3.327876 4.460620 2.573701 2.832590 2.457323 16 H 3.839954 4.404446 2.569805 2.768893 3.125120 11 12 13 14 15 11 C 0.000000 12 H 1.084232 0.000000 13 H 1.086917 1.834145 0.000000 14 C 1.394990 2.161388 2.133755 0.000000 15 H 2.137720 3.071836 2.423468 1.086258 0.000000 16 H 2.159167 2.502614 3.071385 1.084496 1.837408 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367604 0.611644 0.290387 2 1 0 -1.975916 1.093279 1.054701 3 6 0 -1.258366 -0.780963 0.297492 4 1 0 -1.787175 -1.345438 1.063634 5 6 0 -0.312892 -1.440083 -0.491590 6 1 0 -0.034470 -1.067655 -1.471023 7 1 0 -0.179791 -2.511901 -0.361329 8 6 0 -0.546774 1.399430 -0.505694 9 1 0 -0.572823 2.479707 -0.379971 10 1 0 -0.211166 1.067204 -1.481442 11 6 0 1.585983 -0.601912 0.210398 12 1 0 1.518224 -1.194176 1.116042 13 1 0 2.148190 -1.056765 -0.601033 14 6 0 1.516232 0.790450 0.259975 15 1 0 2.026651 1.361941 -0.509979 16 1 0 1.368797 1.302403 1.204591 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3693882 3.5060186 2.2909720 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6539747657 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.27D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997428 -0.004479 -0.000774 -0.071535 Ang= -8.22 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543459621 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0104 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 -0.002218842 0.001228341 -0.001325943 2 1 0.001243326 0.000011043 0.000345855 3 6 -0.001456244 0.005270167 -0.004293740 4 1 0.001080446 -0.000037834 0.000724112 5 6 0.004481031 -0.004580242 0.003942884 6 1 -0.001870185 -0.001091614 -0.000662307 7 1 -0.000937649 0.001341972 -0.000633862 8 6 0.005924084 -0.001440358 0.006658640 9 1 -0.000802669 0.001316075 -0.000339995 10 1 0.000857079 -0.000310337 -0.000700499 11 6 -0.002751727 -0.000897407 -0.003941730 12 1 0.001620841 0.000774806 0.002355707 13 1 0.001631379 -0.000777563 -0.000838265 14 6 -0.005983528 -0.000352409 -0.002441415 15 1 -0.000804542 -0.000816201 0.001374254 16 1 -0.000012801 0.000361559 -0.000223696 ------------------------------------------------------------------- Cartesian Forces: Max 0.006658640 RMS 0.002466211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005944181 RMS 0.001177158 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05205 -0.00018 0.00360 0.00699 0.00907 Eigenvalues --- 0.01607 0.01751 0.01918 0.02179 0.03025 Eigenvalues --- 0.03215 0.03441 0.03774 0.03797 0.04135 Eigenvalues --- 0.04515 0.04660 0.04855 0.05166 0.05761 Eigenvalues --- 0.06052 0.07599 0.08236 0.10905 0.11514 Eigenvalues --- 0.12020 0.13434 0.14829 0.23216 0.24500 Eigenvalues --- 0.25216 0.39024 0.39228 0.39246 0.39379 Eigenvalues --- 0.39436 0.39586 0.39671 0.39823 0.39834 Eigenvalues --- 0.39868 0.57365 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D6 D11 1 -0.64787 -0.60353 -0.17025 0.15741 -0.14794 D9 D39 D43 R14 A11 1 0.13402 -0.12839 0.11775 0.10776 0.09398 RFO step: Lambda0=4.613436177D-04 Lambda=-2.25485660D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.896 Iteration 1 RMS(Cart)= 0.10509965 RMS(Int)= 0.01013100 Iteration 2 RMS(Cart)= 0.01242370 RMS(Int)= 0.00226464 Iteration 3 RMS(Cart)= 0.00009473 RMS(Int)= 0.00226287 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00226287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05815 -0.00021 0.00000 -0.00074 -0.00074 2.05741 R2 2.63977 0.00213 0.00000 0.01193 0.01439 2.65415 R3 2.62401 0.00038 0.00000 0.00499 0.00587 2.62988 R4 2.05733 -0.00010 0.00000 -0.00029 -0.00029 2.05704 R5 2.63954 -0.00407 0.00000 -0.01938 -0.01770 2.62184 R6 2.04886 -0.00038 0.00000 0.00021 0.00021 2.04907 R7 2.05579 -0.00008 0.00000 -0.00140 -0.00140 2.05439 R8 4.14063 -0.00151 0.00000 0.18812 0.18713 4.32776 R9 2.05580 -0.00013 0.00000 -0.00082 -0.00082 2.05497 R10 2.04849 -0.00007 0.00000 0.00079 0.00079 2.04928 R11 4.31466 -0.00594 0.00000 -0.09422 -0.09487 4.21979 R12 2.04890 -0.00035 0.00000 -0.00090 -0.00090 2.04801 R13 2.05398 -0.00004 0.00000 -0.00038 -0.00038 2.05360 R14 2.63615 0.00164 0.00000 0.02388 0.02154 2.65769 R15 2.05273 0.00010 0.00000 0.00122 0.00122 2.05395 R16 2.04940 -0.00042 0.00000 -0.00106 -0.00106 2.04834 A1 2.07256 -0.00051 0.00000 -0.00967 -0.00815 2.06441 A2 2.07329 -0.00040 0.00000 -0.00665 -0.00523 2.06806 A3 2.12032 0.00074 0.00000 0.00726 0.00307 2.12339 A4 2.07429 -0.00073 0.00000 -0.01115 -0.01007 2.06423 A5 2.11822 0.00125 0.00000 0.00453 0.00119 2.11941 A6 2.07336 -0.00072 0.00000 -0.00236 -0.00132 2.07204 A7 2.12007 -0.00121 0.00000 -0.02247 -0.02472 2.09535 A8 2.07155 0.00061 0.00000 0.03181 0.03402 2.10557 A9 1.79785 0.00011 0.00000 -0.03771 -0.04165 1.75621 A10 1.99894 -0.00016 0.00000 -0.00212 -0.00195 1.99699 A11 1.50622 0.00078 0.00000 -0.02388 -0.02356 1.48266 A12 1.80543 0.00065 0.00000 0.04193 0.04343 1.84886 A13 2.07483 0.00134 0.00000 0.02558 0.02702 2.10185 A14 2.12373 -0.00121 0.00000 -0.03831 -0.03962 2.08412 A15 1.76251 -0.00056 0.00000 0.05694 0.05335 1.81587 A16 1.99959 -0.00010 0.00000 -0.00360 -0.00412 1.99547 A17 1.82114 0.00088 0.00000 -0.00571 -0.00600 1.81514 A18 1.51113 -0.00061 0.00000 -0.02414 -0.02200 1.48914 A19 1.57529 0.00201 0.00000 0.09145 0.09450 1.66979 A20 1.61982 0.00021 0.00000 -0.03228 -0.02742 1.59239 A21 1.92822 -0.00102 0.00000 -0.06184 -0.07092 1.85730 A22 2.01231 -0.00043 0.00000 0.00208 0.00190 2.01421 A23 2.10879 -0.00124 0.00000 -0.02567 -0.02443 2.08436 A24 2.06018 0.00111 0.00000 0.02616 0.02621 2.08640 A25 1.87494 0.00236 0.00000 0.06131 0.05055 1.92550 A26 1.61736 -0.00190 0.00000 0.03183 0.03298 1.65034 A27 1.61416 -0.00048 0.00000 -0.06139 -0.05570 1.55846 A28 2.06739 0.00134 0.00000 0.02059 0.02095 2.08834 A29 2.10474 -0.00099 0.00000 -0.03193 -0.03176 2.07297 A30 2.01852 -0.00043 0.00000 -0.00388 -0.00404 2.01448 D1 0.00434 -0.00026 0.00000 0.01443 0.01438 0.01872 D2 -2.93601 0.00097 0.00000 0.06636 0.06622 -2.86979 D3 2.94634 -0.00131 0.00000 -0.03892 -0.03886 2.90748 D4 0.00599 -0.00008 0.00000 0.01301 0.01298 0.01897 D5 -0.05572 -0.00093 0.00000 -0.08158 -0.08200 -0.13772 D6 -2.74254 -0.00097 0.00000 -0.03991 -0.04105 -2.78359 D7 1.92142 0.00038 0.00000 -0.03816 -0.03710 1.88432 D8 -2.99764 0.00014 0.00000 -0.02788 -0.02833 -3.02597 D9 0.59873 0.00009 0.00000 0.01378 0.01262 0.61135 D10 -1.02050 0.00144 0.00000 0.01554 0.01657 -1.00393 D11 -0.60575 -0.00187 0.00000 0.06364 0.06384 -0.54191 D12 3.00949 0.00000 0.00000 0.04645 0.04608 3.05557 D13 1.02885 -0.00119 0.00000 0.00515 0.00510 1.03395 D14 2.73698 -0.00063 0.00000 0.11653 0.11688 2.85387 D15 0.06904 0.00123 0.00000 0.09934 0.09912 0.16816 D16 -1.91159 0.00005 0.00000 0.05803 0.05814 -1.85346 D17 1.30342 0.00027 0.00000 -0.19543 -0.19522 1.10819 D18 -2.96664 -0.00004 0.00000 -0.18910 -0.18931 3.12723 D19 -0.84815 0.00098 0.00000 -0.19292 -0.18958 -1.03773 D20 -2.85978 -0.00079 0.00000 -0.22654 -0.22661 -3.08639 D21 -0.84666 -0.00110 0.00000 -0.22020 -0.22070 -1.06735 D22 1.27184 -0.00007 0.00000 -0.22402 -0.22097 1.05087 D23 -0.86400 -0.00075 0.00000 -0.23273 -0.23312 -1.09712 D24 1.14913 -0.00106 0.00000 -0.22639 -0.22721 0.92192 D25 -3.01556 -0.00003 0.00000 -0.23021 -0.22748 3.04015 D26 0.91196 -0.00181 0.00000 -0.20391 -0.20801 0.70395 D27 3.02320 -0.00055 0.00000 -0.15434 -0.15553 2.86767 D28 -1.23825 -0.00115 0.00000 -0.16044 -0.16233 -1.40058 D29 3.07405 -0.00021 0.00000 -0.15289 -0.15533 2.91872 D30 -1.09789 0.00105 0.00000 -0.10332 -0.10286 -1.20075 D31 0.92384 0.00044 0.00000 -0.10943 -0.10966 0.81419 D32 -1.21079 -0.00043 0.00000 -0.16303 -0.16519 -1.37598 D33 0.90045 0.00083 0.00000 -0.11346 -0.11272 0.78773 D34 2.92219 0.00023 0.00000 -0.11957 -0.11952 2.80267 D35 -0.03617 -0.00016 0.00000 0.22232 0.22130 0.18513 D36 -1.83450 0.00008 0.00000 0.13563 0.13538 -1.69913 D37 1.77530 0.00039 0.00000 0.17251 0.17014 1.94543 D38 -1.83743 -0.00136 0.00000 0.16231 0.16332 -1.67411 D39 2.64742 -0.00111 0.00000 0.07563 0.07739 2.72482 D40 -0.02596 -0.00080 0.00000 0.11250 0.11216 0.08619 D41 1.79575 0.00002 0.00000 0.15553 0.15423 1.94999 D42 -0.00258 0.00026 0.00000 0.06885 0.06830 0.06573 D43 -2.67596 0.00057 0.00000 0.10572 0.10307 -2.57290 Item Value Threshold Converged? Maximum Force 0.005944 0.000450 NO RMS Force 0.001177 0.000300 NO Maximum Displacement 0.350531 0.001800 NO RMS Displacement 0.109176 0.001200 NO Predicted change in Energy=-1.571594D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718121 1.721562 0.026428 2 1 0 -2.929264 0.737047 0.440538 3 6 0 -2.094306 1.795301 -1.229790 4 1 0 -1.863414 0.865274 -1.746176 5 6 0 -1.509636 2.970423 -1.679433 6 1 0 -1.912363 3.929320 -1.372714 7 1 0 -0.961337 2.992678 -2.617909 8 6 0 -2.798644 2.826976 0.868051 9 1 0 -3.188976 2.723176 1.877706 10 1 0 -2.926194 3.814747 0.439058 11 6 0 0.044301 3.324981 -0.034935 12 1 0 0.618348 2.427722 -0.234759 13 1 0 0.398197 4.224943 -0.530695 14 6 0 -0.670998 3.433305 1.171110 15 1 0 -0.916517 4.416416 1.564260 16 1 0 -0.566927 2.648704 1.911708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088732 0.000000 3 C 1.404516 2.146404 0.000000 4 H 2.146131 2.436020 1.088539 0.000000 5 C 2.435170 3.390810 1.387419 2.135712 0.000000 6 H 2.735149 3.809537 2.146524 3.087110 1.084320 7 H 3.419729 4.279568 2.155042 2.469719 1.087136 8 C 1.391674 2.137203 2.441594 3.399576 2.858635 9 H 2.156888 2.465282 3.422833 4.282690 3.941390 10 H 2.143592 3.077703 2.748682 3.821537 2.684683 11 C 3.194636 3.970587 2.888121 3.552166 2.290154 12 H 3.420366 3.987475 2.957792 3.299207 2.628673 13 H 4.035932 4.917389 3.550277 4.228434 2.556021 14 C 2.903632 3.592117 3.236230 4.065365 3.007186 15 H 3.587889 4.341850 4.008011 4.946333 3.600588 16 H 3.006911 3.376302 3.595858 4.271021 3.726728 6 7 8 9 10 6 H 0.000000 7 H 1.825448 0.000000 8 C 2.649846 3.943992 0.000000 9 H 3.694557 5.024496 1.087445 0.000000 10 H 2.079302 3.725790 1.084434 1.824908 0.000000 11 C 2.446101 2.791682 3.024190 3.804529 3.047685 12 H 3.155033 2.914444 3.612675 4.364117 3.865443 13 H 2.476909 2.779078 3.759068 4.574222 3.487156 14 C 2.873683 3.825587 2.233015 2.709940 2.401523 15 H 3.139233 4.418097 2.559966 2.851207 2.380523 16 H 3.773274 4.559749 2.470134 2.623327 3.015709 11 12 13 14 15 11 C 0.000000 12 H 1.083758 0.000000 13 H 1.086717 1.834679 0.000000 14 C 1.406389 2.156403 2.160095 0.000000 15 H 2.161441 3.089851 2.480720 1.086902 0.000000 16 H 2.149504 2.461916 3.062895 1.083935 1.835140 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290886 0.740242 0.317731 2 1 0 -1.790857 1.253706 1.137318 3 6 0 -1.356703 -0.661987 0.272055 4 1 0 -1.919877 -1.177259 1.048101 5 6 0 -0.501490 -1.400632 -0.532896 6 1 0 -0.138454 -0.983767 -1.465729 7 1 0 -0.509309 -2.487214 -0.499099 8 6 0 -0.381945 1.454497 -0.457137 9 1 0 -0.273349 2.528840 -0.328566 10 1 0 -0.129893 1.095449 -1.448878 11 6 0 1.529509 -0.760092 0.309456 12 1 0 1.369768 -1.172041 1.299058 13 1 0 2.050395 -1.410729 -0.387898 14 6 0 1.605720 0.634648 0.145682 15 1 0 2.132731 1.047540 -0.710551 16 1 0 1.583619 1.265423 1.026902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3444564 3.4554859 2.2674200 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8618823283 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.30D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998505 0.003131 -0.003112 0.054477 Ang= 6.27 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542676345 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0106 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 0.000742959 0.001970978 0.003010224 2 1 -0.000648124 -0.000402095 -0.000629667 3 6 0.001355218 0.001213628 0.001565703 4 1 -0.001042088 -0.000176143 -0.000660088 5 6 0.002977376 0.000029284 0.003306557 6 1 0.000211695 0.000085811 -0.001248327 7 1 0.000742356 -0.000927544 0.000464476 8 6 0.002456334 0.000264283 -0.003689349 9 1 0.000194284 -0.000625521 -0.000352771 10 1 -0.000886405 0.000356710 0.000791652 11 6 -0.010490889 0.004641615 0.008556608 12 1 -0.000465826 -0.000539869 -0.001175302 13 1 -0.001134692 -0.000515555 -0.000982780 14 6 0.005860750 -0.005788393 -0.009614430 15 1 -0.000048515 -0.000333942 -0.000277229 16 1 0.000175566 0.000746752 0.000934723 ------------------------------------------------------------------- Cartesian Forces: Max 0.010490889 RMS 0.003020094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011648125 RMS 0.001560406 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05165 -0.00075 0.00605 0.00743 0.00918 Eigenvalues --- 0.01607 0.01754 0.01924 0.02179 0.02993 Eigenvalues --- 0.03233 0.03444 0.03793 0.03866 0.04139 Eigenvalues --- 0.04551 0.04668 0.04882 0.05225 0.05762 Eigenvalues --- 0.06058 0.07606 0.08237 0.10921 0.11426 Eigenvalues --- 0.11897 0.13353 0.14814 0.23252 0.24481 Eigenvalues --- 0.25577 0.39024 0.39229 0.39246 0.39379 Eigenvalues --- 0.39436 0.39587 0.39671 0.39823 0.39834 Eigenvalues --- 0.39868 0.57325 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D6 D11 1 -0.63710 -0.61152 -0.16402 0.15733 -0.14310 D9 D39 D43 R14 A11 1 0.13551 -0.12527 0.12356 0.11278 0.09565 RFO step: Lambda0=1.499579399D-04 Lambda=-2.23452266D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09225332 RMS(Int)= 0.00452837 Iteration 2 RMS(Cart)= 0.00573053 RMS(Int)= 0.00157797 Iteration 3 RMS(Cart)= 0.00000672 RMS(Int)= 0.00157795 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00157795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05741 0.00025 0.00000 -0.00007 -0.00007 2.05733 R2 2.65415 -0.00107 0.00000 -0.00258 -0.00148 2.65267 R3 2.62988 -0.00313 0.00000 -0.00913 -0.00888 2.62100 R4 2.05704 0.00024 0.00000 0.00087 0.00087 2.05791 R5 2.62184 -0.00139 0.00000 -0.00954 -0.00863 2.61321 R6 2.04907 -0.00035 0.00000 -0.00050 -0.00050 2.04857 R7 2.05439 -0.00005 0.00000 0.00056 0.00056 2.05495 R8 4.32776 -0.00522 0.00000 0.02354 0.02333 4.35109 R9 2.05497 -0.00034 0.00000 0.00027 0.00027 2.05525 R10 2.04928 0.00012 0.00000 0.00006 0.00006 2.04935 R11 4.21979 -0.00153 0.00000 -0.03573 -0.03623 4.18356 R12 2.04801 0.00042 0.00000 0.00039 0.00039 2.04840 R13 2.05360 -0.00035 0.00000 0.00013 0.00013 2.05373 R14 2.65769 -0.01165 0.00000 -0.04102 -0.04213 2.61556 R15 2.05395 -0.00039 0.00000 -0.00032 -0.00032 2.05363 R16 2.04834 0.00011 0.00000 0.00086 0.00086 2.04920 A1 2.06441 -0.00046 0.00000 -0.00007 0.00037 2.06478 A2 2.06806 0.00067 0.00000 0.00369 0.00450 2.07256 A3 2.12339 -0.00024 0.00000 -0.00009 -0.00163 2.12176 A4 2.06423 -0.00021 0.00000 -0.00218 -0.00198 2.06225 A5 2.11941 -0.00030 0.00000 0.00732 0.00645 2.12586 A6 2.07204 0.00053 0.00000 -0.00098 -0.00070 2.07135 A7 2.09535 0.00015 0.00000 0.00356 0.00355 2.09890 A8 2.10557 0.00005 0.00000 -0.00815 -0.00751 2.09806 A9 1.75621 -0.00078 0.00000 0.01182 0.00842 1.76463 A10 1.99699 -0.00008 0.00000 0.00462 0.00444 2.00143 A11 1.48266 0.00007 0.00000 -0.01132 -0.01083 1.47183 A12 1.84886 0.00049 0.00000 -0.00028 0.00177 1.85063 A13 2.10185 -0.00085 0.00000 -0.00498 -0.00425 2.09761 A14 2.08412 0.00099 0.00000 0.01008 0.00971 2.09383 A15 1.81587 -0.00057 0.00000 -0.02378 -0.02650 1.78937 A16 1.99547 -0.00019 0.00000 0.00211 0.00195 1.99742 A17 1.81514 0.00064 0.00000 0.00254 0.00436 1.81950 A18 1.48914 0.00028 0.00000 0.01003 0.01007 1.49921 A19 1.66979 -0.00191 0.00000 -0.07353 -0.07078 1.59901 A20 1.59239 -0.00179 0.00000 0.02131 0.02419 1.61658 A21 1.85730 0.00292 0.00000 0.03709 0.02942 1.88673 A22 2.01421 0.00000 0.00000 -0.00337 -0.00365 2.01057 A23 2.08436 -0.00049 0.00000 0.00135 0.00248 2.08684 A24 2.08640 0.00077 0.00000 0.00798 0.00773 2.09413 A25 1.92550 -0.00057 0.00000 0.00199 -0.00575 1.91975 A26 1.65034 -0.00013 0.00000 -0.04817 -0.04544 1.60490 A27 1.55846 0.00071 0.00000 0.02553 0.02889 1.58735 A28 2.08834 -0.00046 0.00000 0.00672 0.00743 2.09576 A29 2.07297 0.00081 0.00000 0.01234 0.01231 2.08528 A30 2.01448 -0.00034 0.00000 -0.00962 -0.00978 2.00470 D1 0.01872 -0.00018 0.00000 -0.02347 -0.02326 -0.00454 D2 -2.86979 -0.00036 0.00000 -0.04206 -0.04084 -2.91063 D3 2.90748 -0.00023 0.00000 -0.00689 -0.00744 2.90004 D4 0.01897 -0.00042 0.00000 -0.02547 -0.02502 -0.00605 D5 -0.13772 0.00027 0.00000 -0.00184 -0.00151 -0.13923 D6 -2.78359 0.00045 0.00000 -0.01884 -0.01930 -2.80289 D7 1.88432 0.00017 0.00000 -0.01977 -0.01834 1.86598 D8 -3.02597 0.00048 0.00000 -0.01793 -0.01682 -3.04279 D9 0.61135 0.00066 0.00000 -0.03493 -0.03461 0.57674 D10 -1.00393 0.00039 0.00000 -0.03586 -0.03364 -1.03757 D11 -0.54191 -0.00057 0.00000 -0.01850 -0.01877 -0.56068 D12 3.05557 -0.00085 0.00000 -0.01976 -0.02111 3.03445 D13 1.03395 -0.00092 0.00000 -0.02422 -0.02589 1.00806 D14 2.85387 -0.00065 0.00000 -0.03700 -0.03627 2.81760 D15 0.16816 -0.00094 0.00000 -0.03826 -0.03861 0.12955 D16 -1.85346 -0.00100 0.00000 -0.04273 -0.04339 -1.89685 D17 1.10819 0.00034 0.00000 0.15704 0.15690 1.26510 D18 3.12723 -0.00001 0.00000 0.15095 0.15054 -3.00541 D19 -1.03773 0.00076 0.00000 0.17466 0.17512 -0.86261 D20 -3.08639 0.00050 0.00000 0.15885 0.15872 -2.92768 D21 -1.06735 0.00015 0.00000 0.15276 0.15235 -0.91500 D22 1.05087 0.00092 0.00000 0.17646 0.17693 1.22780 D23 -1.09712 0.00045 0.00000 0.16056 0.16044 -0.93668 D24 0.92192 0.00010 0.00000 0.15446 0.15407 1.07600 D25 3.04015 0.00087 0.00000 0.17817 0.17865 -3.06439 D26 0.70395 0.00143 0.00000 0.18762 0.18669 0.89064 D27 2.86767 0.00066 0.00000 0.17174 0.17141 3.03908 D28 -1.40058 0.00037 0.00000 0.16302 0.16214 -1.23845 D29 2.91872 0.00049 0.00000 0.17130 0.17104 3.08976 D30 -1.20075 -0.00028 0.00000 0.15542 0.15576 -1.04499 D31 0.81419 -0.00057 0.00000 0.14670 0.14648 0.96067 D32 -1.37598 0.00037 0.00000 0.17590 0.17560 -1.20038 D33 0.78773 -0.00040 0.00000 0.16002 0.16033 0.94806 D34 2.80267 -0.00069 0.00000 0.15130 0.15105 2.95372 D35 0.18513 -0.00093 0.00000 -0.19686 -0.19786 -0.01273 D36 -1.69913 -0.00009 0.00000 -0.14020 -0.13983 -1.83895 D37 1.94543 -0.00001 0.00000 -0.15804 -0.15950 1.78593 D38 -1.67411 -0.00029 0.00000 -0.13121 -0.13078 -1.80489 D39 2.72482 0.00055 0.00000 -0.07455 -0.07274 2.65207 D40 0.08619 0.00062 0.00000 -0.09239 -0.09242 -0.00623 D41 1.94999 -0.00093 0.00000 -0.14399 -0.14523 1.80476 D42 0.06573 -0.00010 0.00000 -0.08733 -0.08719 -0.02146 D43 -2.57290 -0.00002 0.00000 -0.10516 -0.10687 -2.67977 Item Value Threshold Converged? Maximum Force 0.011648 0.000450 NO RMS Force 0.001560 0.000300 NO Maximum Displacement 0.306772 0.001800 NO RMS Displacement 0.092083 0.001200 NO Predicted change in Energy=-1.400952D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.724491 1.750108 0.045823 2 1 0 -2.974309 0.782845 0.478543 3 6 0 -2.085507 1.775161 -1.203793 4 1 0 -1.862568 0.824605 -1.686137 5 6 0 -1.496549 2.924484 -1.698226 6 1 0 -1.908963 3.897304 -1.455911 7 1 0 -0.923086 2.891739 -2.621578 8 6 0 -2.790199 2.877898 0.850479 9 1 0 -3.208785 2.811367 1.852083 10 1 0 -2.859505 3.861752 0.399594 11 6 0 0.014364 3.402456 -0.027843 12 1 0 0.647974 2.573468 -0.321609 13 1 0 0.273579 4.361619 -0.468208 14 6 0 -0.654208 3.355356 1.183154 15 1 0 -0.902765 4.276045 1.704244 16 1 0 -0.540834 2.486367 1.821833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088694 0.000000 3 C 1.403733 2.145906 0.000000 4 H 2.144564 2.433834 1.088997 0.000000 5 C 2.434893 3.392450 1.382851 2.131574 0.000000 6 H 2.744219 3.817974 2.144346 3.081661 1.084057 7 H 3.415173 4.273839 2.146645 2.455752 1.087433 8 C 1.386974 2.135762 2.435703 3.392776 2.858601 9 H 2.150206 2.460995 3.416702 4.275339 3.943252 10 H 2.145325 3.082058 2.742951 3.816860 2.671511 11 C 3.199532 4.006365 2.905237 3.594180 2.302498 12 H 3.490910 4.119164 2.981185 3.350117 2.572406 13 H 4.009070 4.924707 3.577169 4.307777 2.590687 14 C 2.855943 3.535132 3.200491 4.012189 3.032745 15 H 3.528371 4.242180 4.013724 4.932378 3.708923 16 H 2.909407 3.260095 3.470770 4.100523 3.673712 6 7 8 9 10 6 H 0.000000 7 H 1.828084 0.000000 8 C 2.671179 3.942268 0.000000 9 H 3.716398 5.024392 1.087589 0.000000 10 H 2.085112 3.717273 1.084467 1.826206 0.000000 11 C 2.446107 2.804836 2.985328 3.777856 2.941561 12 H 3.094691 2.803459 3.645203 4.433522 3.805551 13 H 2.440212 2.868720 3.650630 4.462498 3.289250 14 C 2.971999 3.842293 2.213842 2.696155 2.394523 15 H 3.338032 4.541966 2.499228 2.735848 2.388009 16 H 3.821796 4.478208 2.481224 2.687844 3.048062 11 12 13 14 15 11 C 0.000000 12 H 1.083965 0.000000 13 H 1.086788 1.832798 0.000000 14 C 1.384095 2.138068 2.144843 0.000000 15 H 2.145789 3.067188 2.471975 1.086732 0.000000 16 H 2.137467 2.452590 3.069874 1.084392 1.829691 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251588 0.794644 0.293372 2 1 0 -1.745971 1.357947 1.083011 3 6 0 -1.371659 -0.603936 0.298270 4 1 0 -1.951445 -1.067167 1.095252 5 6 0 -0.569879 -1.406980 -0.492012 6 1 0 -0.223024 -1.052631 -1.456019 7 1 0 -0.615035 -2.489188 -0.395582 8 6 0 -0.315803 1.440292 -0.501072 9 1 0 -0.178843 2.516175 -0.420024 10 1 0 -0.045072 1.024852 -1.465532 11 6 0 1.526826 -0.790846 0.233043 12 1 0 1.388750 -1.312811 1.172973 13 1 0 2.019885 -1.364981 -0.546938 14 6 0 1.596256 0.591472 0.223244 15 1 0 2.160032 1.103011 -0.552300 16 1 0 1.505803 1.136926 1.156092 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3628306 3.4849125 2.2797876 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5596380372 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.25D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.003130 -0.000173 0.015735 Ang= 1.84 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543614180 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0102 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 -0.001681338 0.000390557 0.001197225 2 1 -0.000160688 -0.000191011 -0.000123111 3 6 0.000623890 -0.001060951 -0.000201952 4 1 -0.000458840 -0.000124836 -0.000195242 5 6 0.001662677 0.001375393 0.000984846 6 1 0.000579893 0.000328818 -0.000662537 7 1 0.000594285 -0.000000908 0.000655156 8 6 0.001068636 0.000318875 -0.001006170 9 1 0.000312500 -0.000238747 -0.000140058 10 1 -0.001250585 -0.000037297 0.000661036 11 6 0.001889971 0.000394600 -0.004539549 12 1 -0.000332174 -0.000055409 -0.001179858 13 1 -0.000794370 -0.000325265 -0.000671630 14 6 -0.002906497 -0.001551380 0.004923706 15 1 -0.000204660 0.000096250 -0.000404647 16 1 0.001057300 0.000681308 0.000702786 ------------------------------------------------------------------- Cartesian Forces: Max 0.004923706 RMS 0.001310625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005338232 RMS 0.000769454 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 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04957 0.00057 0.00621 0.00822 0.01011 Eigenvalues --- 0.01617 0.01721 0.01933 0.02183 0.02972 Eigenvalues --- 0.03173 0.03450 0.03773 0.03890 0.04141 Eigenvalues --- 0.04635 0.04696 0.05030 0.05202 0.05883 Eigenvalues --- 0.06037 0.07604 0.08237 0.10899 0.11464 Eigenvalues --- 0.11946 0.13400 0.14814 0.23281 0.24560 Eigenvalues --- 0.26134 0.39024 0.39230 0.39246 0.39379 Eigenvalues --- 0.39436 0.39588 0.39671 0.39823 0.39836 Eigenvalues --- 0.39869 0.57433 Eigenvectors required to have negative eigenvalues: R11 R8 D14 D6 D11 1 -0.64643 -0.60563 -0.16135 0.14933 -0.14131 D39 D9 D43 R14 A11 1 -0.13721 0.12589 0.11853 0.09900 0.09301 RFO step: Lambda0=5.417629598D-05 Lambda=-6.80574848D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02806460 RMS(Int)= 0.00030286 Iteration 2 RMS(Cart)= 0.00035292 RMS(Int)= 0.00011666 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05733 0.00016 0.00000 0.00060 0.00060 2.05793 R2 2.65267 0.00157 0.00000 0.00238 0.00238 2.65505 R3 2.62100 -0.00003 0.00000 -0.00434 -0.00441 2.61660 R4 2.05791 0.00010 0.00000 0.00002 0.00002 2.05792 R5 2.61321 0.00158 0.00000 0.00335 0.00342 2.61663 R6 2.04857 -0.00007 0.00000 -0.00005 -0.00005 2.04852 R7 2.05495 -0.00024 0.00000 -0.00001 -0.00001 2.05494 R8 4.35109 -0.00260 0.00000 -0.07925 -0.07938 4.27171 R9 2.05525 -0.00023 0.00000 -0.00043 -0.00043 2.05482 R10 2.04935 -0.00023 0.00000 -0.00070 -0.00070 2.04864 R11 4.18356 0.00058 0.00000 0.10649 0.10661 4.29017 R12 2.04840 0.00017 0.00000 0.00015 0.00015 2.04855 R13 2.05373 -0.00020 0.00000 -0.00052 -0.00052 2.05321 R14 2.61556 0.00534 0.00000 0.01114 0.01113 2.62670 R15 2.05363 -0.00007 0.00000 -0.00049 -0.00049 2.05313 R16 2.04920 -0.00002 0.00000 -0.00039 -0.00039 2.04881 A1 2.06478 -0.00030 0.00000 -0.00786 -0.00779 2.05699 A2 2.07256 0.00015 0.00000 -0.00405 -0.00409 2.06847 A3 2.12176 0.00011 0.00000 0.00910 0.00898 2.13074 A4 2.06225 -0.00020 0.00000 -0.00510 -0.00519 2.05706 A5 2.12586 0.00007 0.00000 0.00677 0.00681 2.13266 A6 2.07135 0.00014 0.00000 -0.00352 -0.00350 2.06785 A7 2.09890 0.00013 0.00000 0.00684 0.00671 2.10560 A8 2.09806 0.00029 0.00000 -0.00394 -0.00386 2.09420 A9 1.76463 0.00045 0.00000 0.02655 0.02661 1.79124 A10 2.00143 -0.00026 0.00000 -0.00621 -0.00622 1.99521 A11 1.47183 -0.00020 0.00000 0.00313 0.00278 1.47461 A12 1.85063 -0.00069 0.00000 -0.02247 -0.02233 1.82830 A13 2.09761 -0.00018 0.00000 -0.00199 -0.00193 2.09568 A14 2.09383 0.00013 0.00000 0.00867 0.00850 2.10233 A15 1.78937 0.00046 0.00000 -0.00426 -0.00443 1.78494 A16 1.99742 -0.00022 0.00000 -0.00005 -0.00003 1.99738 A17 1.81950 -0.00019 0.00000 0.01041 0.01039 1.82988 A18 1.49921 0.00034 0.00000 -0.02068 -0.02043 1.47878 A19 1.59901 -0.00052 0.00000 -0.00651 -0.00656 1.59245 A20 1.61658 -0.00100 0.00000 -0.01662 -0.01645 1.60013 A21 1.88673 0.00057 0.00000 0.02179 0.02154 1.90826 A22 2.01057 -0.00024 0.00000 -0.00079 -0.00089 2.00968 A23 2.08684 0.00011 0.00000 0.00578 0.00582 2.09266 A24 2.09413 0.00051 0.00000 -0.00509 -0.00500 2.08913 A25 1.91975 -0.00104 0.00000 -0.01711 -0.01716 1.90259 A26 1.60490 0.00022 0.00000 -0.01079 -0.01101 1.59389 A27 1.58735 0.00110 0.00000 0.01763 0.01772 1.60506 A28 2.09576 0.00011 0.00000 -0.00567 -0.00587 2.08990 A29 2.08528 -0.00012 0.00000 0.00724 0.00730 2.09258 A30 2.00470 -0.00008 0.00000 0.00404 0.00409 2.00880 D1 -0.00454 0.00023 0.00000 0.00931 0.00912 0.00458 D2 -2.91063 0.00015 0.00000 0.01889 0.01867 -2.89196 D3 2.90004 0.00005 0.00000 -0.00495 -0.00519 2.89485 D4 -0.00605 -0.00003 0.00000 0.00464 0.00436 -0.00170 D5 -0.13923 0.00000 0.00000 0.00893 0.00887 -0.13036 D6 -2.80289 0.00072 0.00000 -0.00684 -0.00700 -2.80988 D7 1.86598 0.00001 0.00000 0.01792 0.01773 1.88371 D8 -3.04279 0.00024 0.00000 0.02374 0.02375 -3.01904 D9 0.57674 0.00096 0.00000 0.00797 0.00788 0.58462 D10 -1.03757 0.00026 0.00000 0.03273 0.03261 -1.00497 D11 -0.56068 -0.00007 0.00000 -0.02298 -0.02311 -0.58379 D12 3.03445 -0.00041 0.00000 -0.01305 -0.01309 3.02136 D13 1.00806 -0.00001 0.00000 -0.00249 -0.00270 1.00536 D14 2.81760 -0.00011 0.00000 -0.01315 -0.01330 2.80430 D15 0.12955 -0.00044 0.00000 -0.00322 -0.00328 0.12627 D16 -1.89685 -0.00005 0.00000 0.00734 0.00711 -1.88973 D17 1.26510 0.00053 0.00000 0.02601 0.02586 1.29096 D18 -3.00541 0.00020 0.00000 0.02393 0.02387 -2.98154 D19 -0.86261 0.00048 0.00000 0.01723 0.01705 -0.84555 D20 -2.92768 0.00062 0.00000 0.03346 0.03345 -2.89423 D21 -0.91500 0.00029 0.00000 0.03137 0.03146 -0.88354 D22 1.22780 0.00058 0.00000 0.02468 0.02464 1.25245 D23 -0.93668 0.00029 0.00000 0.02740 0.02739 -0.90930 D24 1.07600 -0.00004 0.00000 0.02531 0.02540 1.10140 D25 -3.06439 0.00024 0.00000 0.01862 0.01858 -3.04581 D26 0.89064 -0.00006 0.00000 -0.01909 -0.01918 0.87146 D27 3.03908 -0.00013 0.00000 -0.03500 -0.03490 3.00418 D28 -1.23845 -0.00016 0.00000 -0.03052 -0.03049 -1.26893 D29 3.08976 -0.00013 0.00000 -0.01858 -0.01871 3.07105 D30 -1.04499 -0.00020 0.00000 -0.03449 -0.03443 -1.07942 D31 0.96067 -0.00022 0.00000 -0.03001 -0.03001 0.93066 D32 -1.20038 -0.00028 0.00000 -0.02335 -0.02353 -1.22391 D33 0.94806 -0.00035 0.00000 -0.03926 -0.03925 0.90881 D34 2.95372 -0.00038 0.00000 -0.03478 -0.03484 2.91888 D35 -0.01273 -0.00004 0.00000 -0.00180 -0.00177 -0.01450 D36 -1.83895 0.00034 0.00000 0.02676 0.02674 -1.81221 D37 1.78593 0.00059 0.00000 0.01260 0.01261 1.79853 D38 -1.80489 0.00019 0.00000 -0.01069 -0.01068 -1.81557 D39 2.65207 0.00057 0.00000 0.01787 0.01783 2.66990 D40 -0.00623 0.00082 0.00000 0.00371 0.00369 -0.00254 D41 1.80476 -0.00065 0.00000 -0.01028 -0.01030 1.79446 D42 -0.02146 -0.00027 0.00000 0.01828 0.01821 -0.00326 D43 -2.67977 -0.00002 0.00000 0.00412 0.00407 -2.67569 Item Value Threshold Converged? Maximum Force 0.005338 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.086729 0.001800 NO RMS Displacement 0.028024 0.001200 NO Predicted change in Energy=-3.267827D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.751955 1.752361 0.038418 2 1 0 -3.006099 0.779756 0.457221 3 6 0 -2.092274 1.781055 -1.201745 4 1 0 -1.872440 0.829411 -1.683389 5 6 0 -1.472398 2.922553 -1.681354 6 1 0 -1.875236 3.904382 -1.460312 7 1 0 -0.877623 2.876873 -2.590561 8 6 0 -2.821732 2.864574 0.860214 9 1 0 -3.239321 2.777688 1.860428 10 1 0 -2.881140 3.859690 0.434211 11 6 0 0.012164 3.403144 -0.045831 12 1 0 0.649615 2.580922 -0.350397 13 1 0 0.248326 4.362443 -0.498032 14 6 0 -0.630716 3.362044 1.185867 15 1 0 -0.890082 4.289036 1.689689 16 1 0 -0.494939 2.506641 1.838022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089011 0.000000 3 C 1.404994 2.142392 0.000000 4 H 2.142430 2.422780 1.089006 0.000000 5 C 2.442178 3.393718 1.384662 2.131027 0.000000 6 H 2.765144 3.836544 2.149996 3.083053 1.084033 7 H 3.418944 4.268171 2.145927 2.450453 1.087428 8 C 1.384643 2.131399 2.440860 3.393076 2.878130 9 H 2.146751 2.452573 3.418464 4.268815 3.960710 10 H 2.148064 3.082554 2.760324 3.832009 2.708947 11 C 3.220642 4.030526 2.897581 3.585726 2.260493 12 H 3.522551 4.154599 2.980359 3.347449 2.528062 13 H 4.012729 4.933502 3.554882 4.287777 2.536617 14 C 2.899547 3.583515 3.215023 4.023523 3.020354 15 H 3.553588 4.279200 4.011936 4.930689 3.683789 16 H 2.983561 3.345844 3.509722 4.136538 3.676197 6 7 8 9 10 6 H 0.000000 7 H 1.824409 0.000000 8 C 2.713281 3.960752 0.000000 9 H 3.762643 5.039717 1.087362 0.000000 10 H 2.145473 3.758889 1.084096 1.825683 0.000000 11 C 2.411281 2.746695 3.023564 3.820624 2.968178 12 H 3.059139 2.727339 3.687314 4.477754 3.836286 13 H 2.375988 2.802384 3.676098 4.498607 3.303845 14 C 2.974092 3.815463 2.270259 2.757049 2.424262 15 H 3.322799 4.507205 2.539368 2.798615 2.392671 16 H 3.838999 4.460478 2.549155 2.757825 3.081458 11 12 13 14 15 11 C 0.000000 12 H 1.084045 0.000000 13 H 1.086514 1.832115 0.000000 14 C 1.389987 2.146977 2.146865 0.000000 15 H 2.147297 3.074130 2.467284 1.086472 0.000000 16 H 2.147038 2.470769 3.074670 1.084185 1.831685 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332638 0.691630 0.285105 2 1 0 -1.881634 1.196066 1.078888 3 6 0 -1.316755 -0.713271 0.288200 4 1 0 -1.857862 -1.226596 1.081695 5 6 0 -0.428770 -1.442686 -0.484280 6 1 0 -0.110239 -1.076995 -1.453783 7 1 0 -0.370600 -2.522722 -0.371861 8 6 0 -0.458939 1.435281 -0.490053 9 1 0 -0.421154 2.516729 -0.383289 10 1 0 -0.133591 1.068349 -1.456890 11 6 0 1.579850 -0.681584 0.219993 12 1 0 1.488896 -1.231944 1.149502 13 1 0 2.095105 -1.207181 -0.579239 14 6 0 1.566402 0.708273 0.233498 15 1 0 2.073576 1.259872 -0.553226 16 1 0 1.462604 1.238570 1.173427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3386740 3.4639175 2.2548924 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9682700271 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.30D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999153 -0.003604 0.000060 -0.040995 Ang= -4.72 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543866445 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0103 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 0.000728402 -0.000090071 0.001232188 2 1 -0.000525420 -0.000097244 -0.000244408 3 6 0.000742786 -0.000211683 -0.000574440 4 1 -0.000323033 -0.000110790 -0.000188583 5 6 0.000108545 0.001014710 0.001049360 6 1 -0.000564532 -0.000064555 -0.000269772 7 1 0.000216966 -0.000135192 0.000238462 8 6 0.001207065 0.000753177 -0.000500282 9 1 0.000311705 -0.000109612 0.000036112 10 1 -0.000273417 0.000101146 0.000045461 11 6 -0.000952839 -0.000587401 0.001063634 12 1 0.000193514 -0.000005896 0.000040695 13 1 -0.000201817 -0.000191929 -0.000282710 14 6 0.000048452 0.000061403 -0.001506585 15 1 -0.000368462 -0.000140539 -0.000091264 16 1 -0.000347914 -0.000185525 -0.000047869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001506585 RMS 0.000536032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001545284 RMS 0.000297762 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 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04332 -0.00055 0.00644 0.00837 0.00938 Eigenvalues --- 0.01632 0.01700 0.01940 0.02179 0.03121 Eigenvalues --- 0.03243 0.03452 0.03789 0.04012 0.04243 Eigenvalues --- 0.04633 0.04685 0.05045 0.05296 0.05936 Eigenvalues --- 0.06017 0.07605 0.08242 0.10910 0.11441 Eigenvalues --- 0.11927 0.13418 0.14826 0.23294 0.24597 Eigenvalues --- 0.26601 0.39024 0.39239 0.39246 0.39379 Eigenvalues --- 0.39436 0.39591 0.39671 0.39824 0.39837 Eigenvalues --- 0.39869 0.57455 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D11 D43 1 0.64222 0.60087 0.15542 0.14920 -0.14548 D39 D6 D9 R14 D41 1 0.14377 -0.13276 -0.13123 -0.11400 -0.10257 RFO step: Lambda0=3.265381785D-05 Lambda=-6.17003512D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08148592 RMS(Int)= 0.00374804 Iteration 2 RMS(Cart)= 0.00450336 RMS(Int)= 0.00118757 Iteration 3 RMS(Cart)= 0.00000574 RMS(Int)= 0.00118755 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05793 0.00012 0.00000 0.00146 0.00146 2.05939 R2 2.65505 0.00022 0.00000 0.00503 0.00575 2.66081 R3 2.61660 -0.00023 0.00000 -0.01526 -0.01528 2.60132 R4 2.05792 0.00012 0.00000 0.00039 0.00039 2.05832 R5 2.61663 -0.00015 0.00000 -0.00433 -0.00354 2.61309 R6 2.04852 0.00010 0.00000 0.00081 0.00081 2.04934 R7 2.05494 -0.00007 0.00000 0.00088 0.00088 2.05582 R8 4.27171 -0.00072 0.00000 -0.06284 -0.06309 4.20862 R9 2.05482 -0.00008 0.00000 -0.00045 -0.00045 2.05437 R10 2.04864 0.00009 0.00000 -0.00016 -0.00016 2.04848 R11 4.29017 -0.00144 0.00000 0.11673 0.11645 4.40662 R12 2.04855 0.00011 0.00000 0.00133 0.00133 2.04988 R13 2.05321 -0.00010 0.00000 -0.00102 -0.00102 2.05220 R14 2.62670 -0.00155 0.00000 -0.06633 -0.06698 2.55972 R15 2.05313 -0.00007 0.00000 -0.00135 -0.00135 2.05179 R16 2.04881 0.00007 0.00000 -0.00115 -0.00115 2.04766 A1 2.05699 0.00002 0.00000 -0.00778 -0.00771 2.04929 A2 2.06847 0.00026 0.00000 0.00110 0.00117 2.06964 A3 2.13074 -0.00024 0.00000 0.00825 0.00787 2.13860 A4 2.05706 0.00006 0.00000 -0.00492 -0.00547 2.05159 A5 2.13266 -0.00039 0.00000 -0.00410 -0.00377 2.12890 A6 2.06785 0.00033 0.00000 0.00500 0.00491 2.07276 A7 2.10560 0.00004 0.00000 0.00410 0.00425 2.10986 A8 2.09420 -0.00016 0.00000 -0.01036 -0.01061 2.08359 A9 1.79124 -0.00008 0.00000 -0.00449 -0.00595 1.78530 A10 1.99521 0.00007 0.00000 -0.00032 -0.00019 1.99502 A11 1.47461 0.00039 0.00000 0.03951 0.03889 1.51350 A12 1.82830 -0.00012 0.00000 -0.01575 -0.01433 1.81397 A13 2.09568 -0.00014 0.00000 -0.00917 -0.00871 2.08696 A14 2.10233 0.00019 0.00000 0.01773 0.01744 2.11977 A15 1.78494 -0.00004 0.00000 -0.00044 -0.00341 1.78153 A16 1.99738 -0.00002 0.00000 0.00431 0.00407 2.00145 A17 1.82988 -0.00013 0.00000 0.00582 0.00756 1.83745 A18 1.47878 0.00015 0.00000 -0.03309 -0.03238 1.44640 A19 1.59245 0.00013 0.00000 0.03613 0.03762 1.63007 A20 1.60013 -0.00020 0.00000 -0.07001 -0.06740 1.53273 A21 1.90826 -0.00006 0.00000 0.00861 0.00295 1.91121 A22 2.00968 -0.00007 0.00000 -0.02037 -0.02001 1.98967 A23 2.09266 0.00016 0.00000 0.01848 0.01872 2.11138 A24 2.08913 -0.00004 0.00000 0.01091 0.01042 2.09956 A25 1.90259 0.00028 0.00000 0.00610 0.00102 1.90361 A26 1.59389 -0.00036 0.00000 -0.01728 -0.01527 1.57861 A27 1.60506 -0.00024 0.00000 -0.05615 -0.05326 1.55181 A28 2.08990 0.00000 0.00000 0.00610 0.00599 2.09588 A29 2.09258 0.00014 0.00000 0.03227 0.03201 2.12459 A30 2.00880 -0.00001 0.00000 -0.01017 -0.01176 1.99704 D1 0.00458 -0.00013 0.00000 0.01173 0.01143 0.01602 D2 -2.89196 -0.00022 0.00000 0.02993 0.03021 -2.86175 D3 2.89485 0.00010 0.00000 0.01893 0.01766 2.91251 D4 -0.00170 0.00001 0.00000 0.03713 0.03644 0.03474 D5 -0.13036 0.00033 0.00000 0.03713 0.03740 -0.09296 D6 -2.80988 0.00027 0.00000 0.00412 0.00329 -2.80659 D7 1.88371 0.00006 0.00000 0.03944 0.03997 1.92368 D8 -3.01904 0.00013 0.00000 0.03110 0.03232 -2.98672 D9 0.58462 0.00007 0.00000 -0.00191 -0.00180 0.58283 D10 -1.00497 -0.00014 0.00000 0.03341 0.03488 -0.97009 D11 -0.58379 -0.00034 0.00000 -0.02618 -0.02686 -0.61065 D12 3.02136 -0.00022 0.00000 -0.00978 -0.01088 3.01048 D13 1.00536 0.00009 0.00000 0.01896 0.01684 1.02220 D14 2.80430 -0.00040 0.00000 -0.00653 -0.00645 2.79785 D15 0.12627 -0.00027 0.00000 0.00986 0.00953 0.13580 D16 -1.88973 0.00003 0.00000 0.03861 0.03725 -1.85249 D17 1.29096 -0.00020 0.00000 -0.11190 -0.11167 1.17929 D18 -2.98154 -0.00027 0.00000 -0.13339 -0.13406 -3.11560 D19 -0.84555 -0.00041 0.00000 -0.14967 -0.14996 -0.99552 D20 -2.89423 -0.00008 0.00000 -0.09976 -0.09934 -2.99357 D21 -0.88354 -0.00015 0.00000 -0.12125 -0.12173 -1.00527 D22 1.25245 -0.00030 0.00000 -0.13753 -0.13763 1.11481 D23 -0.90930 0.00009 0.00000 -0.09056 -0.09041 -0.99970 D24 1.10140 0.00002 0.00000 -0.11205 -0.11280 0.98860 D25 -3.04581 -0.00013 0.00000 -0.12833 -0.12870 3.10867 D26 0.87146 0.00029 0.00000 -0.15790 -0.15753 0.71394 D27 3.00418 0.00021 0.00000 -0.15708 -0.15718 2.84700 D28 -1.26893 0.00017 0.00000 -0.17044 -0.17028 -1.43921 D29 3.07105 0.00006 0.00000 -0.16582 -0.16558 2.90547 D30 -1.07942 -0.00003 0.00000 -0.16499 -0.16523 -1.24465 D31 0.93066 -0.00007 0.00000 -0.17836 -0.17833 0.75232 D32 -1.22391 0.00007 0.00000 -0.16950 -0.16934 -1.39324 D33 0.90881 -0.00001 0.00000 -0.16867 -0.16899 0.73983 D34 2.91888 -0.00006 0.00000 -0.18204 -0.18209 2.73680 D35 -0.01450 0.00005 0.00000 0.16878 0.16846 0.15396 D36 -1.81221 0.00032 0.00000 0.18335 0.18399 -1.62822 D37 1.79853 0.00002 0.00000 0.11841 0.11751 1.91604 D38 -1.81557 -0.00015 0.00000 0.10847 0.10879 -1.70678 D39 2.66990 0.00011 0.00000 0.12305 0.12432 2.79422 D40 -0.00254 -0.00019 0.00000 0.05811 0.05784 0.05530 D41 1.79446 -0.00026 0.00000 0.09216 0.09118 1.88564 D42 -0.00326 0.00000 0.00000 0.10673 0.10671 0.10346 D43 -2.67569 -0.00030 0.00000 0.04180 0.04023 -2.63546 Item Value Threshold Converged? Maximum Force 0.001545 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.286447 0.001800 NO RMS Displacement 0.081614 0.001200 NO Predicted change in Energy=-3.308456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.747077 1.739785 0.028057 2 1 0 -2.977346 0.747681 0.415779 3 6 0 -2.093424 1.813692 -1.216872 4 1 0 -1.870604 0.876527 -1.725261 5 6 0 -1.469633 2.969670 -1.648958 6 1 0 -1.875730 3.945473 -1.406161 7 1 0 -0.873609 2.946434 -2.558755 8 6 0 -2.844421 2.818035 0.878242 9 1 0 -3.229202 2.674610 1.884826 10 1 0 -2.931779 3.830273 0.500330 11 6 0 0.024753 3.332488 -0.038003 12 1 0 0.609092 2.455050 -0.293605 13 1 0 0.320374 4.230886 -0.571702 14 6 0 -0.609780 3.424129 1.155210 15 1 0 -0.911515 4.394291 1.538108 16 1 0 -0.515949 2.653551 1.911213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089782 0.000000 3 C 1.408038 2.140852 0.000000 4 H 2.141855 2.413614 1.089214 0.000000 5 C 2.440668 3.387267 1.382787 2.132569 0.000000 6 H 2.771513 3.841732 2.151212 3.085496 1.084462 7 H 3.414305 4.255359 2.138154 2.444018 1.087894 8 C 1.376558 2.125537 2.441762 3.390575 2.880933 9 H 2.133995 2.436101 3.413459 4.255775 3.958633 10 H 2.151115 3.084088 2.778168 3.847592 2.738238 11 C 3.197516 3.987449 2.860621 3.531425 2.227106 12 H 3.446584 4.034957 2.927005 3.269597 2.534346 13 H 3.996817 4.897223 3.476420 4.169270 2.440342 14 C 2.945424 3.649041 3.228232 4.046859 2.968036 15 H 3.563137 4.338784 3.955542 4.893270 3.535312 16 H 3.059277 3.453569 3.602597 4.268120 3.699225 6 7 8 9 10 6 H 0.000000 7 H 1.825048 0.000000 8 C 2.725431 3.964030 0.000000 9 H 3.778568 5.036677 1.087124 0.000000 10 H 2.182480 3.791469 1.084009 1.827798 0.000000 11 C 2.420628 2.703753 3.055540 3.836444 3.046092 12 H 3.103785 2.751501 3.664933 4.418854 3.880636 13 H 2.366570 2.650243 3.756915 4.588683 3.447643 14 C 2.904315 3.753842 2.331883 2.820547 2.446528 15 H 3.130474 4.345344 2.579948 2.906749 2.340207 16 H 3.810910 4.493808 2.552619 2.713463 3.035046 11 12 13 14 15 11 C 0.000000 12 H 1.084750 0.000000 13 H 1.085976 1.820520 0.000000 14 C 1.354544 2.126930 2.120912 0.000000 15 H 2.118525 3.070517 2.448581 1.085758 0.000000 16 H 2.133720 2.483212 3.058151 1.083575 1.823694 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386348 0.581912 0.303270 2 1 0 -1.968718 1.005640 1.121148 3 6 0 -1.251044 -0.818988 0.261540 4 1 0 -1.748612 -1.396531 1.039523 5 6 0 -0.289891 -1.439032 -0.515525 6 1 0 -0.001830 -1.028797 -1.477183 7 1 0 -0.140521 -2.512715 -0.423830 8 6 0 -0.602600 1.424186 -0.452525 9 1 0 -0.645230 2.496516 -0.278943 10 1 0 -0.252865 1.138845 -1.438091 11 6 0 1.598239 -0.565154 0.279021 12 1 0 1.497097 -1.057066 1.240518 13 1 0 2.132824 -1.151034 -0.462806 14 6 0 1.549415 0.784738 0.178044 15 1 0 1.961861 1.280466 -0.695462 16 1 0 1.459366 1.418706 1.052178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3657051 3.4584048 2.2592740 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4662293497 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.32D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999319 -0.003638 -0.000935 -0.036711 Ang= -4.23 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542559845 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0098 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 0.000265697 -0.001772690 0.000097276 2 1 -0.000346847 0.000379833 0.000069779 3 6 0.001113998 0.000294385 -0.000756512 4 1 0.000350970 0.000370692 -0.000270845 5 6 -0.003111477 -0.002472252 -0.004430607 6 1 0.000462815 -0.000267123 0.000972175 7 1 -0.000077877 0.000495276 -0.000020488 8 6 -0.003472450 0.000350556 0.001601485 9 1 -0.000140003 0.000783810 0.000282438 10 1 0.001144759 -0.000285774 -0.000460935 11 6 0.014719687 -0.000087158 -0.022713703 12 1 0.000043516 -0.000781954 0.001031886 13 1 -0.000298904 0.000825006 -0.000038223 14 6 -0.010603771 0.003101445 0.025059479 15 1 0.000489859 0.000878104 0.000586786 16 1 -0.000539972 -0.001812158 -0.001009991 ------------------------------------------------------------------- Cartesian Forces: Max 0.025059479 RMS 0.005683899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026066104 RMS 0.002913481 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 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04388 -0.00483 0.00182 0.00717 0.00886 Eigenvalues --- 0.01629 0.01720 0.01933 0.02179 0.03115 Eigenvalues --- 0.03265 0.03446 0.03754 0.03978 0.04191 Eigenvalues --- 0.04645 0.04721 0.04999 0.05651 0.05962 Eigenvalues --- 0.05998 0.07680 0.08236 0.10754 0.11414 Eigenvalues --- 0.11908 0.13382 0.14828 0.23288 0.24621 Eigenvalues --- 0.30695 0.39024 0.39245 0.39248 0.39379 Eigenvalues --- 0.39436 0.39596 0.39671 0.39824 0.39837 Eigenvalues --- 0.39892 0.57554 Eigenvectors required to have negative eigenvalues: R11 R8 D39 D43 D9 1 -0.62379 -0.62074 -0.15620 0.15285 0.14327 D14 D11 D6 D41 D36 1 -0.14070 -0.13619 0.13473 0.10655 -0.09789 RFO step: Lambda0=6.179426812D-05 Lambda=-5.76970327D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.04741007 RMS(Int)= 0.00149379 Iteration 2 RMS(Cart)= 0.00131006 RMS(Int)= 0.00064162 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00064162 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05939 -0.00025 0.00000 0.00025 0.00025 2.05964 R2 2.66081 0.00332 0.00000 -0.00334 -0.00319 2.65762 R3 2.60132 0.00301 0.00000 0.00613 0.00618 2.60750 R4 2.05832 -0.00012 0.00000 0.00000 0.00000 2.05832 R5 2.61309 -0.00003 0.00000 0.00277 0.00285 2.61594 R6 2.04934 -0.00019 0.00000 0.00117 0.00117 2.05051 R7 2.05582 -0.00004 0.00000 0.00124 0.00124 2.05706 R8 4.20862 0.00318 0.00000 -0.18289 -0.18342 4.02520 R9 2.05437 0.00021 0.00000 -0.00123 -0.00123 2.05314 R10 2.04848 -0.00020 0.00000 -0.00235 -0.00235 2.04613 R11 4.40662 0.00136 0.00000 0.14562 0.14601 4.55263 R12 2.04988 0.00041 0.00000 0.00170 0.00170 2.05158 R13 2.05220 0.00062 0.00000 0.00163 0.00163 2.05383 R14 2.55972 0.02607 0.00000 0.11001 0.10986 2.66958 R15 2.05179 0.00085 0.00000 -0.00080 -0.00080 2.05099 R16 2.04766 0.00054 0.00000 -0.00154 -0.00154 2.04612 A1 2.04929 -0.00024 0.00000 -0.00173 -0.00212 2.04717 A2 2.06964 -0.00113 0.00000 -0.00813 -0.00879 2.06085 A3 2.13860 0.00158 0.00000 0.02123 0.02095 2.15955 A4 2.05159 0.00006 0.00000 -0.00285 -0.00310 2.04850 A5 2.12890 0.00137 0.00000 0.01188 0.01209 2.14099 A6 2.07276 -0.00121 0.00000 -0.00870 -0.00863 2.06413 A7 2.10986 -0.00056 0.00000 0.00829 0.00569 2.11555 A8 2.08359 0.00066 0.00000 -0.02217 -0.02187 2.06172 A9 1.78530 0.00041 0.00000 0.04566 0.04551 1.83081 A10 1.99502 0.00005 0.00000 -0.00687 -0.00600 1.98902 A11 1.51350 -0.00026 0.00000 0.05596 0.05473 1.56823 A12 1.81397 -0.00064 0.00000 -0.05399 -0.05338 1.76059 A13 2.08696 0.00062 0.00000 -0.00366 -0.00399 2.08297 A14 2.11977 -0.00054 0.00000 0.01223 0.01023 2.13001 A15 1.78153 0.00078 0.00000 -0.02515 -0.02493 1.75660 A16 2.00145 0.00004 0.00000 0.02085 0.02034 2.02179 A17 1.83745 -0.00096 0.00000 0.01426 0.01379 1.85124 A18 1.44640 -0.00035 0.00000 -0.05848 -0.05787 1.38853 A19 1.63007 0.00067 0.00000 0.03567 0.03583 1.66590 A20 1.53273 0.00113 0.00000 -0.00188 -0.00105 1.53168 A21 1.91121 -0.00162 0.00000 0.02247 0.02169 1.93291 A22 1.98967 0.00051 0.00000 0.01902 0.01843 2.00810 A23 2.11138 -0.00080 0.00000 -0.00247 -0.00354 2.10784 A24 2.09956 0.00034 0.00000 -0.03976 -0.04001 2.05955 A25 1.90361 -0.00227 0.00000 -0.03084 -0.03105 1.87256 A26 1.57861 0.00112 0.00000 -0.02985 -0.03092 1.54770 A27 1.55181 0.00077 0.00000 -0.01187 -0.01141 1.54040 A28 2.09588 0.00049 0.00000 -0.02200 -0.02357 2.07231 A29 2.12459 -0.00065 0.00000 0.02133 0.02048 2.14507 A30 1.99704 0.00041 0.00000 0.03072 0.02984 2.02688 D1 0.01602 -0.00023 0.00000 -0.01295 -0.01355 0.00247 D2 -2.86175 -0.00098 0.00000 -0.01294 -0.01373 -2.87548 D3 2.91251 0.00061 0.00000 0.03912 0.03860 2.95111 D4 0.03474 -0.00015 0.00000 0.03913 0.03843 0.07317 D5 -0.09296 0.00007 0.00000 0.08370 0.08347 -0.00949 D6 -2.80659 -0.00029 0.00000 -0.00101 -0.00146 -2.80806 D7 1.92368 -0.00024 0.00000 0.08137 0.08075 2.00443 D8 -2.98672 -0.00090 0.00000 0.03013 0.03000 -2.95673 D9 0.58283 -0.00126 0.00000 -0.05458 -0.05493 0.52789 D10 -0.97009 -0.00121 0.00000 0.02781 0.02728 -0.94280 D11 -0.61065 0.00129 0.00000 -0.10044 -0.10066 -0.71132 D12 3.01048 0.00090 0.00000 -0.04920 -0.04934 2.96114 D13 1.02220 0.00109 0.00000 -0.00358 -0.00397 1.01823 D14 2.79785 0.00034 0.00000 -0.10133 -0.10168 2.69616 D15 0.13580 -0.00005 0.00000 -0.05009 -0.05036 0.08543 D16 -1.85249 0.00013 0.00000 -0.00447 -0.00499 -1.85747 D17 1.17929 0.00007 0.00000 0.02902 0.02841 1.20770 D18 -3.11560 0.00063 0.00000 0.04744 0.04657 -3.06903 D19 -0.99552 0.00115 0.00000 0.00783 0.00668 -0.98884 D20 -2.99357 -0.00054 0.00000 0.05272 0.05403 -2.93954 D21 -1.00527 0.00002 0.00000 0.07113 0.07219 -0.93307 D22 1.11481 0.00055 0.00000 0.03153 0.03230 1.14711 D23 -0.99970 -0.00058 0.00000 0.05678 0.05679 -0.94292 D24 0.98860 -0.00002 0.00000 0.07519 0.07495 1.06355 D25 3.10867 0.00051 0.00000 0.03559 0.03506 -3.13946 D26 0.71394 -0.00085 0.00000 -0.03503 -0.03474 0.67919 D27 2.84700 -0.00038 0.00000 -0.07817 -0.07751 2.76949 D28 -1.43921 0.00001 0.00000 -0.04693 -0.04646 -1.48567 D29 2.90547 -0.00021 0.00000 -0.04493 -0.04524 2.86023 D30 -1.24465 0.00027 0.00000 -0.08808 -0.08800 -1.33265 D31 0.75232 0.00065 0.00000 -0.05684 -0.05695 0.69537 D32 -1.39324 -0.00023 0.00000 -0.03779 -0.03850 -1.43174 D33 0.73983 0.00024 0.00000 -0.08094 -0.08127 0.65856 D34 2.73680 0.00063 0.00000 -0.04969 -0.05022 2.68658 D35 0.15396 -0.00050 0.00000 0.01071 0.01119 0.16515 D36 -1.62822 -0.00062 0.00000 0.07911 0.07902 -1.54921 D37 1.91604 -0.00142 0.00000 -0.01575 -0.01587 1.90018 D38 -1.70678 0.00026 0.00000 -0.05037 -0.04976 -1.75654 D39 2.79422 0.00015 0.00000 0.01803 0.01806 2.81228 D40 0.05530 -0.00065 0.00000 -0.07682 -0.07682 -0.02152 D41 1.88564 0.00000 0.00000 0.00493 0.00501 1.89065 D42 0.10346 -0.00012 0.00000 0.07333 0.07283 0.17629 D43 -2.63546 -0.00092 0.00000 -0.02153 -0.02205 -2.65751 Item Value Threshold Converged? Maximum Force 0.026066 0.000450 NO RMS Force 0.002913 0.000300 NO Maximum Displacement 0.150344 0.001800 NO RMS Displacement 0.047179 0.001200 NO Predicted change in Energy=-2.407265D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763709 1.740387 0.028883 2 1 0 -3.038188 0.745027 0.377932 3 6 0 -2.094846 1.829404 -1.205020 4 1 0 -1.895508 0.898839 -1.734836 5 6 0 -1.427444 2.971687 -1.612501 6 1 0 -1.843837 3.958472 -1.438501 7 1 0 -0.794050 2.908529 -2.495546 8 6 0 -2.892003 2.795474 0.908804 9 1 0 -3.267213 2.610015 1.911425 10 1 0 -2.936599 3.823165 0.570802 11 6 0 0.028305 3.324971 -0.098210 12 1 0 0.641372 2.462612 -0.341368 13 1 0 0.290920 4.239318 -0.623776 14 6 0 -0.585597 3.441147 1.168793 15 1 0 -0.922605 4.419032 1.497611 16 1 0 -0.494849 2.684499 1.937958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089916 0.000000 3 C 1.406350 2.138109 0.000000 4 H 2.138383 2.406900 1.089216 0.000000 5 C 2.448642 3.393279 1.384297 2.128556 0.000000 6 H 2.814122 3.879708 2.156490 3.074384 1.085082 7 H 3.408351 4.239549 2.126508 2.414693 1.088551 8 C 1.379830 2.123094 2.457032 3.402802 2.921125 9 H 2.133949 2.425332 3.419947 4.254988 3.991694 10 H 2.159058 3.085847 2.799496 3.866719 2.787360 11 C 3.212850 4.035617 2.823033 3.502244 2.130045 12 H 3.500468 4.123913 2.938322 3.289818 2.480915 13 H 4.000173 4.929144 3.440554 4.144119 2.353134 14 C 2.989340 3.729575 3.241996 4.075568 2.943585 15 H 3.566787 4.384939 3.922313 4.877193 3.467343 16 H 3.111855 3.558624 3.628979 4.317388 3.682115 6 7 8 9 10 6 H 0.000000 7 H 1.822574 0.000000 8 C 2.821535 4.000473 0.000000 9 H 3.881538 5.062316 1.086474 0.000000 10 H 2.291230 3.850917 1.082766 1.838017 0.000000 11 C 2.388015 2.568445 3.134110 3.925587 3.080005 12 H 3.101219 2.626739 3.762774 4.513740 3.935103 13 H 2.302138 2.540016 3.816345 4.662851 3.466566 14 C 2.940879 3.708707 2.409148 2.904022 2.455756 15 H 3.111517 4.271234 2.619382 2.990145 2.295693 16 H 3.852694 4.449232 2.611095 2.773491 3.021228 11 12 13 14 15 11 C 0.000000 12 H 1.085652 0.000000 13 H 1.086838 1.832828 0.000000 14 C 1.412682 2.177974 2.149107 0.000000 15 H 2.155886 3.107322 2.450555 1.085336 0.000000 16 H 2.197698 2.556474 3.097963 1.082759 1.839969 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.472689 0.366661 0.297734 2 1 0 -2.158155 0.664477 1.091056 3 6 0 -1.106620 -0.989863 0.237274 4 1 0 -1.532761 -1.657339 0.985118 5 6 0 -0.029397 -1.440717 -0.506097 6 1 0 0.178866 -1.041681 -1.493416 7 1 0 0.293875 -2.471002 -0.368431 8 6 0 -0.855445 1.360255 -0.434189 9 1 0 -1.073131 2.400649 -0.209201 10 1 0 -0.415122 1.169441 -1.404801 11 6 0 1.650763 -0.385412 0.268813 12 1 0 1.657810 -0.893154 1.228390 13 1 0 2.250112 -0.856699 -0.505711 14 6 0 1.444655 1.009985 0.190989 15 1 0 1.743448 1.531977 -0.712449 16 1 0 1.267460 1.627878 1.062297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3195059 3.4439212 2.2257864 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3785793029 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.39D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997221 -0.006384 0.001132 -0.074213 Ang= -8.54 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541157701 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0105 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 -0.002097197 -0.000594952 -0.002936826 2 1 0.000604549 0.000134531 0.000165935 3 6 -0.003986268 -0.006038689 0.003166716 4 1 0.001249041 -0.000216671 0.000950788 5 6 0.003857350 0.002375900 -0.002710380 6 1 -0.000409208 -0.000213223 0.001807422 7 1 -0.002115501 0.001659777 -0.001611612 8 6 0.006092965 -0.000091011 0.000176951 9 1 -0.001248301 0.001856509 0.000118964 10 1 -0.000620426 -0.000207548 -0.000716656 11 6 -0.011656598 0.003460757 0.016315741 12 1 0.000271531 0.000370462 0.002393628 13 1 0.002903227 -0.000404196 0.001637240 14 6 0.003198095 -0.001112592 -0.019559237 15 1 0.002557869 0.000176076 0.002242699 16 1 0.001398873 -0.001155131 -0.001441372 ------------------------------------------------------------------- Cartesian Forces: Max 0.019559237 RMS 0.004576335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020454532 RMS 0.002481289 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04443 0.00015 0.00188 0.00717 0.00963 Eigenvalues --- 0.01637 0.01736 0.01936 0.02189 0.03116 Eigenvalues --- 0.03285 0.03455 0.03716 0.04009 0.04250 Eigenvalues --- 0.04644 0.04693 0.05110 0.05652 0.05944 Eigenvalues --- 0.06016 0.07688 0.08235 0.10732 0.11436 Eigenvalues --- 0.11977 0.13370 0.14849 0.23340 0.24696 Eigenvalues --- 0.35427 0.39024 0.39247 0.39262 0.39379 Eigenvalues --- 0.39436 0.39603 0.39672 0.39824 0.39839 Eigenvalues --- 0.39979 0.57865 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D11 D39 1 -0.65071 -0.58950 -0.15752 -0.15396 -0.15380 D43 D6 D9 D41 A11 1 0.14952 0.13527 0.13476 0.10957 0.08659 RFO step: Lambda0=1.103803954D-05 Lambda=-4.14573932D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.720 Iteration 1 RMS(Cart)= 0.05010234 RMS(Int)= 0.00151292 Iteration 2 RMS(Cart)= 0.00146650 RMS(Int)= 0.00069984 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00069984 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05964 -0.00022 0.00000 -0.00086 -0.00086 2.05878 R2 2.65762 -0.00373 0.00000 0.00065 0.00087 2.65848 R3 2.60750 0.00035 0.00000 0.00524 0.00525 2.61275 R4 2.05832 -0.00005 0.00000 -0.00005 -0.00005 2.05827 R5 2.61594 0.00532 0.00000 -0.00648 -0.00626 2.60968 R6 2.05051 0.00025 0.00000 -0.00160 -0.00160 2.04890 R7 2.05706 -0.00002 0.00000 -0.00172 -0.00172 2.05534 R8 4.02520 0.00224 0.00000 0.17492 0.17456 4.19976 R9 2.05314 0.00022 0.00000 0.00111 0.00111 2.05425 R10 2.04613 0.00006 0.00000 0.00184 0.00184 2.04797 R11 4.55263 -0.00199 0.00000 -0.19149 -0.19129 4.36134 R12 2.05158 -0.00067 0.00000 -0.00167 -0.00167 2.04991 R13 2.05383 -0.00043 0.00000 -0.00109 -0.00109 2.05274 R14 2.66958 -0.02045 0.00000 -0.01279 -0.01298 2.65660 R15 2.05099 0.00004 0.00000 0.00169 0.00169 2.05268 R16 2.04612 -0.00010 0.00000 0.00174 0.00174 2.04785 A1 2.04717 0.00051 0.00000 0.00545 0.00516 2.05234 A2 2.06085 0.00041 0.00000 0.00612 0.00558 2.06642 A3 2.15955 -0.00110 0.00000 -0.01851 -0.01853 2.14103 A4 2.04850 0.00089 0.00000 0.00560 0.00520 2.05369 A5 2.14099 -0.00202 0.00000 -0.00963 -0.00916 2.13183 A6 2.06413 0.00098 0.00000 0.00668 0.00659 2.07072 A7 2.11555 -0.00003 0.00000 -0.00519 -0.00781 2.10774 A8 2.06172 -0.00020 0.00000 0.02621 0.02625 2.08797 A9 1.83081 -0.00067 0.00000 -0.04253 -0.04229 1.78852 A10 1.98902 -0.00009 0.00000 0.00590 0.00658 1.99559 A11 1.56823 -0.00079 0.00000 -0.05644 -0.05781 1.51042 A12 1.76059 0.00216 0.00000 0.04555 0.04603 1.80663 A13 2.08297 -0.00051 0.00000 0.00479 0.00455 2.08752 A14 2.13001 0.00068 0.00000 -0.01065 -0.01293 2.11708 A15 1.75660 0.00045 0.00000 0.02964 0.02931 1.78591 A16 2.02179 -0.00044 0.00000 -0.01826 -0.01862 2.00317 A17 1.85124 0.00043 0.00000 -0.02147 -0.02155 1.82969 A18 1.38853 0.00001 0.00000 0.06129 0.06198 1.45051 A19 1.66590 0.00008 0.00000 -0.03595 -0.03609 1.62981 A20 1.53168 0.00140 0.00000 0.01724 0.01800 1.54968 A21 1.93291 0.00126 0.00000 -0.02371 -0.02505 1.90786 A22 2.00810 0.00036 0.00000 0.00086 0.00074 2.00884 A23 2.10784 -0.00075 0.00000 -0.00673 -0.00781 2.10003 A24 2.05955 -0.00088 0.00000 0.02842 0.02843 2.08798 A25 1.87256 0.00196 0.00000 0.02226 0.02184 1.89440 A26 1.54770 0.00074 0.00000 0.04194 0.04179 1.58949 A27 1.54040 -0.00073 0.00000 0.02959 0.03045 1.57085 A28 2.07231 -0.00047 0.00000 0.00896 0.00715 2.07947 A29 2.14507 -0.00047 0.00000 -0.02847 -0.02975 2.11533 A30 2.02688 0.00036 0.00000 -0.00836 -0.01032 2.01656 D1 0.00247 -0.00017 0.00000 0.01049 0.01002 0.01249 D2 -2.87548 0.00032 0.00000 -0.00220 -0.00279 -2.87826 D3 2.95111 -0.00123 0.00000 -0.03107 -0.03170 2.91941 D4 0.07317 -0.00074 0.00000 -0.04376 -0.04451 0.02866 D5 -0.00949 -0.00087 0.00000 -0.07797 -0.07804 -0.08753 D6 -2.80806 0.00011 0.00000 0.00819 0.00761 -2.80045 D7 2.00443 -0.00026 0.00000 -0.08127 -0.08159 1.92284 D8 -2.95673 0.00018 0.00000 -0.03601 -0.03593 -2.99266 D9 0.52789 0.00117 0.00000 0.05016 0.04972 0.57761 D10 -0.94280 0.00080 0.00000 -0.03930 -0.03948 -0.98229 D11 -0.71132 0.00029 0.00000 0.10429 0.10391 -0.60741 D12 2.96114 0.00100 0.00000 0.04578 0.04562 3.00676 D13 1.01823 -0.00112 0.00000 0.00532 0.00496 1.02319 D14 2.69616 0.00081 0.00000 0.09167 0.09121 2.78738 D15 0.08543 0.00151 0.00000 0.03317 0.03292 0.11835 D16 -1.85747 -0.00061 0.00000 -0.00730 -0.00774 -1.86521 D17 1.20770 -0.00085 0.00000 -0.01390 -0.01441 1.19329 D18 -3.06903 -0.00037 0.00000 -0.01158 -0.01248 -3.08151 D19 -0.98884 -0.00053 0.00000 0.02232 0.02103 -0.96781 D20 -2.93954 -0.00123 0.00000 -0.04408 -0.04268 -2.98222 D21 -0.93307 -0.00075 0.00000 -0.04176 -0.04076 -0.97383 D22 1.14711 -0.00092 0.00000 -0.00785 -0.00724 1.13987 D23 -0.94292 -0.00131 0.00000 -0.04605 -0.04593 -0.98884 D24 1.06355 -0.00083 0.00000 -0.04373 -0.04400 1.01954 D25 -3.13946 -0.00099 0.00000 -0.00983 -0.01049 3.13324 D26 0.67919 0.00133 0.00000 0.06052 0.06116 0.74035 D27 2.76949 0.00138 0.00000 0.08785 0.08855 2.85804 D28 -1.48567 0.00174 0.00000 0.07638 0.07718 -1.40850 D29 2.86023 0.00116 0.00000 0.07098 0.07086 2.93109 D30 -1.33265 0.00122 0.00000 0.09831 0.09825 -1.23440 D31 0.69537 0.00158 0.00000 0.08683 0.08687 0.78224 D32 -1.43174 0.00067 0.00000 0.06778 0.06701 -1.36473 D33 0.65856 0.00073 0.00000 0.09511 0.09440 0.75296 D34 2.68658 0.00109 0.00000 0.08364 0.08302 2.76960 D35 0.16515 -0.00005 0.00000 -0.04256 -0.04208 0.12307 D36 -1.54921 -0.00194 0.00000 -0.11002 -0.10967 -1.65888 D37 1.90018 0.00021 0.00000 -0.00145 -0.00170 1.89848 D38 -1.75654 -0.00067 0.00000 0.02738 0.02776 -1.72878 D39 2.81228 -0.00255 0.00000 -0.04008 -0.03983 2.77245 D40 -0.02152 -0.00040 0.00000 0.06849 0.06815 0.04663 D41 1.89065 0.00200 0.00000 -0.02235 -0.02231 1.86834 D42 0.17629 0.00012 0.00000 -0.08981 -0.08990 0.08639 D43 -2.65751 0.00227 0.00000 0.01876 0.01808 -2.63944 Item Value Threshold Converged? Maximum Force 0.020455 0.000450 NO RMS Force 0.002481 0.000300 NO Maximum Displacement 0.149212 0.001800 NO RMS Displacement 0.049972 0.001200 NO Predicted change in Energy=-2.385049D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742705 1.742125 0.029099 2 1 0 -2.986477 0.754555 0.419227 3 6 0 -2.089314 1.808145 -1.215020 4 1 0 -1.874490 0.869416 -1.723911 5 6 0 -1.467510 2.958809 -1.658250 6 1 0 -1.874276 3.935509 -1.421268 7 1 0 -0.868220 2.930909 -2.565464 8 6 0 -2.838665 2.827442 0.880266 9 1 0 -3.229572 2.688975 1.885113 10 1 0 -2.918567 3.838060 0.497173 11 6 0 0.027926 3.342609 -0.059653 12 1 0 0.621371 2.471726 -0.316764 13 1 0 0.307299 4.258385 -0.572749 14 6 0 -0.626982 3.413750 1.182257 15 1 0 -0.916613 4.385119 1.572707 16 1 0 -0.519055 2.627043 1.919685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089458 0.000000 3 C 1.406809 2.141429 0.000000 4 H 2.142070 2.417178 1.089188 0.000000 5 C 2.439998 3.388497 1.380986 2.129673 0.000000 6 H 2.769235 3.839646 2.148128 3.080993 1.084233 7 H 3.414478 4.258158 2.139010 2.443469 1.087641 8 C 1.382609 2.128677 2.447595 3.397828 2.888146 9 H 2.139709 2.439241 3.418608 4.262874 3.966497 10 H 2.154754 3.085238 2.782054 3.851773 2.743082 11 C 3.200909 4.001746 2.858698 3.536329 2.222418 12 H 3.459617 4.062872 2.931726 3.282801 2.529873 13 H 3.999539 4.910173 3.487111 4.191716 2.452989 14 C 2.932642 3.636036 3.234706 4.059030 2.996988 15 H 3.564093 4.335418 3.973342 4.913795 3.574483 16 H 3.049921 3.441767 3.600373 4.266409 3.716350 6 7 8 9 10 6 H 0.000000 7 H 1.824981 0.000000 8 C 2.730369 3.970694 0.000000 9 H 3.784551 5.044021 1.087060 0.000000 10 H 2.186425 3.795601 1.083741 1.828524 0.000000 11 C 2.413275 2.692891 3.060422 3.849758 3.039300 12 H 3.096909 2.736126 3.678487 4.441308 3.880789 13 H 2.362943 2.667386 3.749125 4.584058 3.424561 14 C 2.933652 3.786389 2.307921 2.791555 2.429144 15 H 3.175398 4.386516 2.569069 2.885183 2.337491 16 H 3.835449 4.508970 2.549734 2.711445 3.041014 11 12 13 14 15 11 C 0.000000 12 H 1.084767 0.000000 13 H 1.086261 1.832026 0.000000 14 C 1.405811 2.166301 2.160170 0.000000 15 H 2.154896 3.097833 2.473257 1.086230 0.000000 16 H 2.174626 2.515233 3.091337 1.083678 1.835560 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367489 0.614374 0.300162 2 1 0 -1.948374 1.059622 1.107161 3 6 0 -1.270321 -0.788624 0.264575 4 1 0 -1.790756 -1.351430 1.038350 5 6 0 -0.330987 -1.440692 -0.509750 6 1 0 -0.032846 -1.041991 -1.472928 7 1 0 -0.207066 -2.516844 -0.412263 8 6 0 -0.556509 1.438176 -0.458302 9 1 0 -0.576117 2.512213 -0.291692 10 1 0 -0.208466 1.137112 -1.439486 11 6 0 1.583674 -0.624792 0.269687 12 1 0 1.478301 -1.119815 1.229149 13 1 0 2.109808 -1.197305 -0.488848 14 6 0 1.558429 0.778443 0.188451 15 1 0 1.997440 1.266213 -0.677138 16 1 0 1.477293 1.390917 1.078760 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3151820 3.4729942 2.2509315 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7784975305 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.32D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996247 0.006517 -0.000469 0.086304 Ang= 9.93 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543154711 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0104 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 0.000019257 -0.000775685 -0.001246387 2 1 -0.000225835 0.000152406 -0.000083337 3 6 -0.002706108 -0.004223204 0.002594945 4 1 0.000242082 0.000065585 0.000074014 5 6 0.002794730 0.003093297 -0.000692873 6 1 -0.000289279 0.000022210 0.000213900 7 1 -0.000460016 0.000376255 -0.000333909 8 6 0.002475092 0.000472600 0.000449374 9 1 -0.000338665 0.000719160 0.000076065 10 1 -0.000319416 -0.000239203 -0.000696894 11 6 -0.008870353 0.001064014 0.011632648 12 1 0.000417807 0.000263774 0.001401757 13 1 0.000712675 0.000088505 0.001121500 14 6 0.004710223 -0.000299659 -0.014434611 15 1 0.001270782 -0.000167606 0.000983540 16 1 0.000567024 -0.000612448 -0.001059731 ------------------------------------------------------------------- Cartesian Forces: Max 0.014434611 RMS 0.003274476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015605658 RMS 0.001812147 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 11 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04957 -0.00828 0.00655 0.00728 0.00984 Eigenvalues --- 0.01632 0.01725 0.01943 0.02194 0.03145 Eigenvalues --- 0.03253 0.03458 0.03818 0.04005 0.04232 Eigenvalues --- 0.04645 0.04729 0.05051 0.05435 0.05944 Eigenvalues --- 0.06049 0.07690 0.08238 0.10853 0.11451 Eigenvalues --- 0.11943 0.13397 0.14841 0.23384 0.24678 Eigenvalues --- 0.39024 0.39147 0.39247 0.39378 0.39436 Eigenvalues --- 0.39506 0.39672 0.39677 0.39824 0.39841 Eigenvalues --- 0.42509 0.58505 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D14 D11 1 0.62786 0.58429 0.17856 0.17251 0.15855 D6 D43 D9 D36 D38 1 -0.13689 -0.13397 -0.11984 0.10984 0.08784 RFO step: Lambda0=4.293559719D-05 Lambda=-8.51613997D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08147169 RMS(Int)= 0.00338029 Iteration 2 RMS(Cart)= 0.00406094 RMS(Int)= 0.00102320 Iteration 3 RMS(Cart)= 0.00000376 RMS(Int)= 0.00102319 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05878 -0.00012 0.00000 -0.00043 -0.00043 2.05834 R2 2.65848 -0.00242 0.00000 -0.00189 -0.00155 2.65694 R3 2.61275 0.00016 0.00000 -0.00108 -0.00008 2.61267 R4 2.05827 -0.00004 0.00000 -0.00017 -0.00017 2.05810 R5 2.60968 0.00398 0.00000 0.02537 0.02476 2.63444 R6 2.04890 0.00018 0.00000 -0.00060 -0.00060 2.04830 R7 2.05534 0.00001 0.00000 -0.00053 -0.00053 2.05482 R8 4.19976 0.00006 0.00000 0.12555 0.12558 4.32534 R9 2.05425 0.00010 0.00000 -0.00041 -0.00041 2.05383 R10 2.04797 0.00004 0.00000 -0.00119 -0.00119 2.04678 R11 4.36134 -0.00082 0.00000 0.09182 0.09156 4.45290 R12 2.04991 -0.00032 0.00000 -0.00112 -0.00112 2.04879 R13 2.05274 -0.00027 0.00000 -0.00032 -0.00032 2.05242 R14 2.65660 -0.01561 0.00000 -0.07240 -0.07273 2.58387 R15 2.05268 -0.00014 0.00000 -0.00185 -0.00185 2.05083 R16 2.04785 -0.00022 0.00000 -0.00105 -0.00105 2.04681 A1 2.05234 0.00045 0.00000 0.01253 0.01147 2.06381 A2 2.06642 0.00043 0.00000 0.00714 0.00645 2.07287 A3 2.14103 -0.00100 0.00000 -0.00938 -0.00884 2.13219 A4 2.05369 0.00066 0.00000 0.01159 0.01190 2.06559 A5 2.13183 -0.00131 0.00000 0.00314 0.00213 2.13396 A6 2.07072 0.00055 0.00000 -0.00876 -0.00856 2.06216 A7 2.10774 0.00010 0.00000 0.01692 0.01684 2.12457 A8 2.08797 -0.00017 0.00000 -0.00837 -0.00766 2.08031 A9 1.78852 -0.00031 0.00000 0.02500 0.02252 1.81104 A10 1.99559 -0.00003 0.00000 0.00258 0.00194 1.99754 A11 1.51042 -0.00027 0.00000 -0.02448 -0.02414 1.48627 A12 1.80663 0.00082 0.00000 -0.02541 -0.02402 1.78261 A13 2.08752 -0.00042 0.00000 0.00875 0.00819 2.09571 A14 2.11708 0.00032 0.00000 -0.01538 -0.01499 2.10208 A15 1.78591 0.00005 0.00000 -0.01738 -0.01866 1.76725 A16 2.00317 -0.00002 0.00000 0.01760 0.01759 2.02076 A17 1.82969 0.00046 0.00000 -0.00009 0.00159 1.83127 A18 1.45051 -0.00016 0.00000 -0.00990 -0.01086 1.43966 A19 1.62981 0.00019 0.00000 -0.01857 -0.01635 1.61346 A20 1.54968 0.00041 0.00000 0.03192 0.03296 1.58264 A21 1.90786 0.00086 0.00000 -0.00187 -0.00588 1.90198 A22 2.00884 0.00045 0.00000 0.03124 0.03118 2.04002 A23 2.10003 -0.00034 0.00000 -0.00681 -0.00676 2.09327 A24 2.08798 -0.00071 0.00000 -0.02661 -0.02624 2.06173 A25 1.89440 0.00173 0.00000 0.01513 0.01094 1.90534 A26 1.58949 0.00005 0.00000 -0.03903 -0.03658 1.55291 A27 1.57085 -0.00071 0.00000 0.00916 0.01038 1.58123 A28 2.07947 -0.00054 0.00000 0.00846 0.00807 2.08753 A29 2.11533 -0.00020 0.00000 -0.01653 -0.01565 2.09968 A30 2.01656 0.00031 0.00000 0.01420 0.01403 2.03059 D1 0.01249 -0.00011 0.00000 -0.02830 -0.02779 -0.01530 D2 -2.87826 0.00030 0.00000 -0.05441 -0.05320 -2.93146 D3 2.91941 -0.00061 0.00000 0.02359 0.02349 2.94290 D4 0.02866 -0.00020 0.00000 -0.00253 -0.00192 0.02674 D5 -0.08753 -0.00006 0.00000 0.03228 0.03278 -0.05475 D6 -2.80045 0.00026 0.00000 -0.00164 -0.00159 -2.80204 D7 1.92284 0.00035 0.00000 0.02392 0.02522 1.94806 D8 -2.99266 0.00044 0.00000 -0.02066 -0.01938 -3.01204 D9 0.57761 0.00076 0.00000 -0.05458 -0.05375 0.52386 D10 -0.98229 0.00085 0.00000 -0.02903 -0.02695 -1.00923 D11 -0.60741 -0.00037 0.00000 -0.01072 -0.01102 -0.61842 D12 3.00676 -0.00014 0.00000 -0.03825 -0.03928 2.96748 D13 1.02319 -0.00086 0.00000 -0.02031 -0.02152 1.00167 D14 2.78738 0.00003 0.00000 -0.03990 -0.03919 2.74818 D15 0.11835 0.00026 0.00000 -0.06743 -0.06746 0.05090 D16 -1.86521 -0.00046 0.00000 -0.04949 -0.04970 -1.91491 D17 1.19329 -0.00047 0.00000 0.11944 0.11986 1.31315 D18 -3.08151 0.00000 0.00000 0.15241 0.15256 -2.92895 D19 -0.96781 -0.00045 0.00000 0.13609 0.13632 -0.83149 D20 -2.98222 -0.00045 0.00000 0.13291 0.13292 -2.84930 D21 -0.97383 0.00002 0.00000 0.16589 0.16562 -0.80821 D22 1.13987 -0.00042 0.00000 0.14956 0.14938 1.28925 D23 -0.98884 -0.00051 0.00000 0.12872 0.12914 -0.85970 D24 1.01954 -0.00004 0.00000 0.16170 0.16184 1.18139 D25 3.13324 -0.00048 0.00000 0.14538 0.14560 -3.00434 D26 0.74035 0.00094 0.00000 0.14127 0.14249 0.88284 D27 2.85804 0.00077 0.00000 0.13805 0.13883 2.99687 D28 -1.40850 0.00106 0.00000 0.15210 0.15267 -1.25582 D29 2.93109 0.00071 0.00000 0.14276 0.14354 3.07464 D30 -1.23440 0.00053 0.00000 0.13954 0.13988 -1.09452 D31 0.78224 0.00083 0.00000 0.15358 0.15373 0.93597 D32 -1.36473 0.00064 0.00000 0.15863 0.15917 -1.20556 D33 0.75296 0.00047 0.00000 0.15541 0.15551 0.90847 D34 2.76960 0.00076 0.00000 0.16945 0.16935 2.93896 D35 0.12307 0.00013 0.00000 -0.14986 -0.14843 -0.02536 D36 -1.65888 -0.00079 0.00000 -0.11529 -0.11394 -1.77282 D37 1.89848 0.00033 0.00000 -0.13565 -0.13538 1.76310 D38 -1.72878 -0.00054 0.00000 -0.12122 -0.12011 -1.84889 D39 2.77245 -0.00145 0.00000 -0.08665 -0.08562 2.68683 D40 0.04663 -0.00034 0.00000 -0.10701 -0.10706 -0.06044 D41 1.86834 0.00087 0.00000 -0.12370 -0.12357 1.74477 D42 0.08639 -0.00005 0.00000 -0.08912 -0.08908 -0.00269 D43 -2.63944 0.00107 0.00000 -0.10949 -0.11052 -2.74996 Item Value Threshold Converged? Maximum Force 0.015606 0.000450 NO RMS Force 0.001812 0.000300 NO Maximum Displacement 0.274966 0.001800 NO RMS Displacement 0.081116 0.001200 NO Predicted change in Energy=-3.788927D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.768006 1.739642 0.046253 2 1 0 -3.066314 0.771579 0.446609 3 6 0 -2.109889 1.771898 -1.195781 4 1 0 -1.911827 0.827504 -1.700786 5 6 0 -1.476232 2.918397 -1.672743 6 1 0 -1.871646 3.909424 -1.481996 7 1 0 -0.846167 2.847567 -2.556122 8 6 0 -2.855977 2.852631 0.861730 9 1 0 -3.264996 2.762090 1.864592 10 1 0 -2.876029 3.846984 0.432796 11 6 0 0.043538 3.421243 -0.036779 12 1 0 0.704930 2.617231 -0.339366 13 1 0 0.219739 4.396047 -0.482096 14 6 0 -0.579422 3.371190 1.179360 15 1 0 -0.877686 4.293509 1.667353 16 1 0 -0.459868 2.505639 1.819425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089229 0.000000 3 C 1.405990 2.147750 0.000000 4 H 2.148764 2.438703 1.089100 0.000000 5 C 2.452161 3.410109 1.394086 2.135970 0.000000 6 H 2.801243 3.872057 2.169723 3.089938 1.083914 7 H 3.419549 4.272607 2.145829 2.438829 1.087362 8 C 1.382565 2.132451 2.440898 3.399861 2.886447 9 H 2.144471 2.451996 3.417695 4.276168 3.966970 10 H 2.145221 3.081317 2.746855 3.820879 2.693511 11 C 3.277110 4.114068 2.949723 3.649637 2.288871 12 H 3.602798 4.271589 3.061249 3.450219 2.574114 13 H 4.032650 4.979700 3.580876 4.331661 2.545075 14 C 2.955635 3.671448 3.246745 4.067049 3.023868 15 H 3.567003 4.322534 4.009287 4.942369 3.661343 16 H 3.009716 3.418355 3.514600 4.161275 3.660410 6 7 8 9 10 6 H 0.000000 7 H 1.825621 0.000000 8 C 2.752957 3.964981 0.000000 9 H 3.802296 5.039916 1.086842 0.000000 10 H 2.163126 3.748707 1.083109 1.838024 0.000000 11 C 2.448448 2.732721 3.088337 3.872479 2.987578 12 H 3.100663 2.715320 3.765383 4.542987 3.864168 13 H 2.368648 2.799201 3.694324 4.507787 3.274489 14 C 3.007050 3.781422 2.356372 2.837755 2.461328 15 H 3.324738 4.464245 2.576585 2.843132 2.391002 16 H 3.855271 4.405854 2.603636 2.817188 3.091889 11 12 13 14 15 11 C 0.000000 12 H 1.084174 0.000000 13 H 1.086093 1.849315 0.000000 14 C 1.367325 2.127097 2.109367 0.000000 15 H 2.124516 3.056387 2.415572 1.085252 0.000000 16 H 2.130080 2.455521 3.054916 1.083123 1.842329 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397329 0.600078 0.296143 2 1 0 -2.016673 1.060871 1.064584 3 6 0 -1.275962 -0.800654 0.290694 4 1 0 -1.793807 -1.367627 1.063039 5 6 0 -0.325307 -1.462308 -0.485156 6 1 0 -0.039166 -1.101602 -1.466423 7 1 0 -0.163238 -2.526554 -0.331959 8 6 0 -0.601562 1.410882 -0.491790 9 1 0 -0.638940 2.490685 -0.374085 10 1 0 -0.225143 1.053380 -1.442382 11 6 0 1.663446 -0.567707 0.210171 12 1 0 1.647686 -1.133208 1.135046 13 1 0 2.176662 -1.020055 -0.633385 14 6 0 1.551386 0.794661 0.241407 15 1 0 1.973875 1.386006 -0.564562 16 1 0 1.390710 1.308392 1.181311 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3475030 3.3451231 2.2075987 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8069444265 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.31D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.001595 -0.002179 -0.011778 Ang= 1.38 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543123120 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0102 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 -0.004463704 0.005310607 0.005181879 2 1 0.001524581 -0.000145343 0.000418358 3 6 0.007976185 0.011038616 -0.008005309 4 1 0.001301496 -0.000281779 0.001414086 5 6 -0.005124260 -0.012099315 -0.000905592 6 1 0.000631142 -0.000503736 0.002548173 7 1 -0.001534672 0.000490519 -0.001266057 8 6 -0.001377696 -0.006055322 -0.003018941 9 1 -0.000473633 0.000974899 -0.000157565 10 1 0.000845502 0.000515349 0.001376256 11 6 0.004024192 0.002581283 -0.004115855 12 1 -0.000894830 0.000314074 -0.002810623 13 1 0.002034897 -0.001460456 -0.003133582 14 6 -0.001820413 0.000100993 0.009397884 15 1 -0.001536834 -0.000778560 0.001622979 16 1 -0.001111952 -0.000001828 0.001453910 ------------------------------------------------------------------- Cartesian Forces: Max 0.012099315 RMS 0.003906946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012561387 RMS 0.002249559 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 10 12 13 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05030 0.00169 0.00539 0.00765 0.01066 Eigenvalues --- 0.01634 0.01717 0.01942 0.02201 0.02987 Eigenvalues --- 0.03194 0.03428 0.03887 0.04003 0.04227 Eigenvalues --- 0.04568 0.04681 0.05083 0.05519 0.05832 Eigenvalues --- 0.06154 0.07689 0.08233 0.10875 0.11622 Eigenvalues --- 0.12028 0.13403 0.14859 0.23893 0.25004 Eigenvalues --- 0.39024 0.39163 0.39247 0.39378 0.39437 Eigenvalues --- 0.39522 0.39674 0.39690 0.39824 0.39842 Eigenvalues --- 0.43038 0.58754 Eigenvectors required to have negative eigenvalues: R11 R8 D43 D39 D11 1 -0.61283 -0.56590 0.18421 -0.17899 -0.16006 D14 D9 D6 R5 D41 1 -0.15306 0.15148 0.13918 0.13219 0.11746 RFO step: Lambda0=5.954194786D-04 Lambda=-2.11817007D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02974626 RMS(Int)= 0.00043141 Iteration 2 RMS(Cart)= 0.00043905 RMS(Int)= 0.00016954 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00016954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05834 -0.00014 0.00000 -0.00027 -0.00027 2.05808 R2 2.65694 0.00577 0.00000 0.00299 0.00306 2.65999 R3 2.61267 -0.00462 0.00000 -0.00260 -0.00254 2.61013 R4 2.05810 -0.00017 0.00000 0.00008 0.00008 2.05818 R5 2.63444 -0.01217 0.00000 -0.02487 -0.02485 2.60959 R6 2.04830 -0.00024 0.00000 0.00005 0.00005 2.04835 R7 2.05482 0.00011 0.00000 -0.00018 -0.00018 2.05463 R8 4.32534 0.00166 0.00000 -0.01566 -0.01577 4.30957 R9 2.05383 -0.00005 0.00000 0.00076 0.00076 2.05459 R10 2.04678 -0.00009 0.00000 0.00157 0.00157 2.04835 R11 4.45290 0.00032 0.00000 -0.14592 -0.14586 4.30704 R12 2.04879 0.00001 0.00000 -0.00018 -0.00018 2.04862 R13 2.05242 0.00030 0.00000 0.00033 0.00033 2.05275 R14 2.58387 0.01256 0.00000 0.02980 0.02973 2.61361 R15 2.05083 0.00049 0.00000 0.00173 0.00173 2.05256 R16 2.04681 0.00074 0.00000 0.00180 0.00180 2.04860 A1 2.06381 -0.00095 0.00000 -0.00536 -0.00579 2.05802 A2 2.07287 -0.00097 0.00000 -0.00056 -0.00106 2.07181 A3 2.13219 0.00191 0.00000 -0.00217 -0.00239 2.12980 A4 2.06559 -0.00124 0.00000 -0.00810 -0.00818 2.05740 A5 2.13396 0.00201 0.00000 -0.00202 -0.00191 2.13204 A6 2.06216 -0.00066 0.00000 0.00812 0.00806 2.07022 A7 2.12457 -0.00069 0.00000 -0.01566 -0.01607 2.10850 A8 2.08031 0.00047 0.00000 0.01506 0.01522 2.09553 A9 1.81104 -0.00086 0.00000 -0.02479 -0.02485 1.78619 A10 1.99754 0.00033 0.00000 0.00097 0.00115 1.99868 A11 1.48627 -0.00047 0.00000 -0.01443 -0.01491 1.47136 A12 1.78261 0.00104 0.00000 0.03684 0.03686 1.81947 A13 2.09571 0.00109 0.00000 0.00106 0.00093 2.09664 A14 2.10208 -0.00002 0.00000 0.00326 0.00263 2.10471 A15 1.76725 -0.00111 0.00000 0.01376 0.01378 1.78102 A16 2.02076 -0.00078 0.00000 -0.02036 -0.02052 2.00025 A17 1.83127 -0.00019 0.00000 -0.00746 -0.00757 1.82371 A18 1.43966 0.00040 0.00000 0.03543 0.03537 1.47502 A19 1.61346 -0.00196 0.00000 -0.02389 -0.02379 1.58968 A20 1.58264 -0.00058 0.00000 0.00286 0.00272 1.58536 A21 1.90198 0.00042 0.00000 0.00208 0.00184 1.90382 A22 2.04002 -0.00199 0.00000 -0.02714 -0.02723 2.01280 A23 2.09327 0.00063 0.00000 0.00411 0.00404 2.09732 A24 2.06173 0.00213 0.00000 0.02934 0.02929 2.09102 A25 1.90534 -0.00227 0.00000 -0.00097 -0.00098 1.90436 A26 1.55291 -0.00019 0.00000 0.02720 0.02716 1.58007 A27 1.58123 0.00073 0.00000 0.01543 0.01545 1.59668 A28 2.08753 0.00190 0.00000 0.00596 0.00568 2.09321 A29 2.09968 0.00003 0.00000 -0.00493 -0.00510 2.09458 A30 2.03059 -0.00134 0.00000 -0.01772 -0.01824 2.01235 D1 -0.01530 -0.00003 0.00000 0.01271 0.01259 -0.00271 D2 -2.93146 -0.00050 0.00000 0.02205 0.02182 -2.90964 D3 2.94290 -0.00023 0.00000 -0.03865 -0.03865 2.90425 D4 0.02674 -0.00070 0.00000 -0.02931 -0.02942 -0.00268 D5 -0.05475 -0.00067 0.00000 -0.05694 -0.05697 -0.11172 D6 -2.80204 -0.00137 0.00000 -0.00560 -0.00565 -2.80769 D7 1.94806 -0.00118 0.00000 -0.05574 -0.05591 1.89214 D8 -3.01204 -0.00047 0.00000 -0.00484 -0.00486 -3.01690 D9 0.52386 -0.00117 0.00000 0.04650 0.04646 0.57032 D10 -1.00923 -0.00098 0.00000 -0.00364 -0.00380 -1.01303 D11 -0.61842 0.00197 0.00000 0.04531 0.04513 -0.57329 D12 2.96748 0.00159 0.00000 0.04391 0.04394 3.01142 D13 1.00167 0.00066 0.00000 0.00792 0.00798 1.00965 D14 2.74818 0.00156 0.00000 0.05663 0.05643 2.80462 D15 0.05090 0.00118 0.00000 0.05523 0.05525 0.10614 D16 -1.91491 0.00026 0.00000 0.01924 0.01929 -1.89562 D17 1.31315 0.00113 0.00000 -0.01837 -0.01850 1.29465 D18 -2.92895 -0.00096 0.00000 -0.04624 -0.04635 -2.97530 D19 -0.83149 0.00119 0.00000 -0.01299 -0.01316 -0.84465 D20 -2.84930 0.00027 0.00000 -0.03917 -0.03900 -2.88830 D21 -0.80821 -0.00183 0.00000 -0.06704 -0.06685 -0.87506 D22 1.28925 0.00032 0.00000 -0.03379 -0.03366 1.25559 D23 -0.85970 0.00052 0.00000 -0.04092 -0.04092 -0.90062 D24 1.18139 -0.00158 0.00000 -0.06879 -0.06877 1.11262 D25 -3.00434 0.00057 0.00000 -0.03554 -0.03558 -3.03992 D26 0.88284 -0.00124 0.00000 -0.00141 -0.00125 0.88159 D27 2.99687 0.00030 0.00000 0.01556 0.01568 3.01255 D28 -1.25582 -0.00105 0.00000 -0.00231 -0.00201 -1.25784 D29 3.07464 -0.00062 0.00000 0.00299 0.00295 3.07758 D30 -1.09452 0.00092 0.00000 0.01997 0.01987 -1.07465 D31 0.93597 -0.00042 0.00000 0.00210 0.00218 0.93815 D32 -1.20556 -0.00133 0.00000 -0.00967 -0.00985 -1.21542 D33 0.90847 0.00021 0.00000 0.00731 0.00707 0.91554 D34 2.93896 -0.00113 0.00000 -0.01056 -0.01062 2.92834 D35 -0.02536 -0.00098 0.00000 0.00506 0.00508 -0.02028 D36 -1.77282 -0.00016 0.00000 -0.03067 -0.03069 -1.80350 D37 1.76310 -0.00158 0.00000 0.02139 0.02132 1.78442 D38 -1.84889 0.00089 0.00000 0.03165 0.03173 -1.81716 D39 2.68683 0.00171 0.00000 -0.00408 -0.00403 2.68280 D40 -0.06044 0.00029 0.00000 0.04798 0.04797 -0.01246 D41 1.74477 -0.00046 0.00000 0.02329 0.02337 1.76815 D42 -0.00269 0.00036 0.00000 -0.01244 -0.01240 -0.01508 D43 -2.74996 -0.00106 0.00000 0.03963 0.03961 -2.71034 Item Value Threshold Converged? Maximum Force 0.012561 0.000450 NO RMS Force 0.002250 0.000300 NO Maximum Displacement 0.101486 0.001800 NO RMS Displacement 0.029763 0.001200 NO Predicted change in Energy=-8.293465D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.749273 1.753049 0.042100 2 1 0 -3.012610 0.781946 0.458903 3 6 0 -2.089780 1.779663 -1.201171 4 1 0 -1.873307 0.827373 -1.683366 5 6 0 -1.479190 2.919861 -1.685019 6 1 0 -1.880194 3.901792 -1.461571 7 1 0 -0.877092 2.873466 -2.589161 8 6 0 -2.823132 2.866476 0.856100 9 1 0 -3.236988 2.783499 1.858066 10 1 0 -2.874570 3.860733 0.427461 11 6 0 0.019822 3.406878 -0.036812 12 1 0 0.658903 2.588302 -0.347846 13 1 0 0.237409 4.366758 -0.496443 14 6 0 -0.622881 3.360561 1.186970 15 1 0 -0.895453 4.283146 1.691251 16 1 0 -0.497512 2.499072 1.832988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089088 0.000000 3 C 1.407608 2.145437 0.000000 4 H 2.145094 2.426807 1.089142 0.000000 5 C 2.440799 3.393886 1.380935 2.129281 0.000000 6 H 2.762865 3.834583 2.148294 3.082417 1.083938 7 H 3.418176 4.269143 2.143253 2.449368 1.087265 8 C 1.381221 2.130478 2.439535 3.392492 2.875121 9 H 2.144161 2.452390 3.417997 4.269403 3.957512 10 H 2.146284 3.082041 2.756663 3.828759 2.700907 11 C 3.226339 4.041243 2.907573 3.598461 2.280528 12 H 3.530633 4.170584 2.989535 3.361038 2.543503 13 H 4.005218 4.932159 3.550424 4.288491 2.540263 14 C 2.901098 3.590284 3.217802 4.027337 3.029159 15 H 3.543690 4.273106 4.007486 4.928144 3.687613 16 H 2.972248 3.341010 3.501284 4.129423 3.676565 6 7 8 9 10 6 H 0.000000 7 H 1.826233 0.000000 8 C 2.707880 3.956885 0.000000 9 H 3.756522 5.035377 1.087243 0.000000 10 H 2.135161 3.750283 1.083939 1.827132 0.000000 11 C 2.425889 2.757438 3.028484 3.819159 2.966317 12 H 3.068005 2.732049 3.694785 4.481307 3.834789 13 H 2.373164 2.802053 3.667033 4.485739 3.285433 14 C 2.981365 3.815894 2.279188 2.759878 2.428400 15 H 3.324971 4.506601 2.533846 2.785598 2.385896 16 H 3.838431 4.454172 2.549079 2.754316 3.078965 11 12 13 14 15 11 C 0.000000 12 H 1.084081 0.000000 13 H 1.086267 1.833751 0.000000 14 C 1.383060 2.143598 2.141591 0.000000 15 H 2.142843 3.073505 2.465030 1.086166 0.000000 16 H 2.141937 2.470079 3.074835 1.084075 1.833403 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.326589 0.699351 0.288585 2 1 0 -1.878578 1.208736 1.077223 3 6 0 -1.319176 -0.708231 0.292871 4 1 0 -1.863858 -1.218009 1.086393 5 6 0 -0.445208 -1.441003 -0.485722 6 1 0 -0.124784 -1.075585 -1.454597 7 1 0 -0.384326 -2.520145 -0.367854 8 6 0 -0.456851 1.434084 -0.493397 9 1 0 -0.408668 2.515134 -0.388010 10 1 0 -0.130697 1.059566 -1.456872 11 6 0 1.587350 -0.683886 0.218755 12 1 0 1.496599 -1.240221 1.144761 13 1 0 2.082251 -1.209822 -0.592689 14 6 0 1.574006 0.699019 0.234613 15 1 0 2.069879 1.254902 -0.555869 16 1 0 1.460987 1.229437 1.173283 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3419438 3.4474228 2.2513548 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9282884015 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.27D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999255 0.002060 0.001457 0.038507 Ang= 4.42 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543890152 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0102 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 -0.000443309 -0.000368847 0.000291407 2 1 0.000148851 -0.000027315 0.000040581 3 6 -0.000027475 -0.000694217 -0.000617470 4 1 0.000076590 -0.000042033 0.000107704 5 6 0.000056591 0.000439666 -0.000910940 6 1 0.000042840 -0.000013239 0.000145862 7 1 -0.000155764 0.000019054 -0.000114323 8 6 -0.000698077 0.000176687 0.000133152 9 1 -0.000025261 0.000021345 -0.000002107 10 1 0.000123299 0.000128230 0.000254810 11 6 0.000938986 0.000476120 -0.000112318 12 1 -0.000213041 -0.000096888 -0.000305408 13 1 0.000238734 -0.000142916 -0.000313039 14 6 0.000582748 0.000252185 0.001056943 15 1 -0.000423086 -0.000120750 0.000115340 16 1 -0.000222627 -0.000007082 0.000229807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001056943 RMS 0.000362875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001463992 RMS 0.000251794 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 10 12 13 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03625 0.00167 0.00488 0.00820 0.01081 Eigenvalues --- 0.01539 0.01639 0.01954 0.02233 0.02880 Eigenvalues --- 0.03185 0.03411 0.03936 0.04058 0.04079 Eigenvalues --- 0.04582 0.04685 0.05066 0.05493 0.05738 Eigenvalues --- 0.06164 0.07673 0.08237 0.10897 0.11720 Eigenvalues --- 0.11967 0.13414 0.14855 0.24185 0.25833 Eigenvalues --- 0.39024 0.39174 0.39247 0.39378 0.39436 Eigenvalues --- 0.39535 0.39675 0.39706 0.39825 0.39848 Eigenvalues --- 0.43727 0.58810 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D43 D11 1 0.61068 0.59671 0.18380 -0.17171 0.16691 D14 D9 D6 D41 D36 1 0.15253 -0.14644 -0.12916 -0.09774 0.09125 RFO step: Lambda0=2.204828199D-05 Lambda=-6.01841440D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01465246 RMS(Int)= 0.00012158 Iteration 2 RMS(Cart)= 0.00014846 RMS(Int)= 0.00003911 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05808 0.00000 0.00000 0.00006 0.00006 2.05814 R2 2.65999 0.00086 0.00000 -0.00141 -0.00137 2.65862 R3 2.61013 0.00065 0.00000 0.00886 0.00891 2.61904 R4 2.05818 0.00001 0.00000 -0.00005 -0.00005 2.05813 R5 2.60959 0.00078 0.00000 0.01190 0.01190 2.62149 R6 2.04835 0.00000 0.00000 -0.00005 -0.00005 2.04829 R7 2.05463 0.00001 0.00000 -0.00014 -0.00014 2.05449 R8 4.30957 0.00075 0.00000 0.01102 0.01101 4.32058 R9 2.05459 0.00001 0.00000 0.00036 0.00036 2.05495 R10 2.04835 0.00001 0.00000 0.00046 0.00046 2.04880 R11 4.30704 0.00054 0.00000 -0.04273 -0.04275 4.26429 R12 2.04862 0.00003 0.00000 -0.00004 -0.00004 2.04858 R13 2.05275 0.00005 0.00000 -0.00025 -0.00025 2.05249 R14 2.61361 0.00146 0.00000 0.00635 0.00631 2.61992 R15 2.05256 0.00006 0.00000 0.00042 0.00042 2.05298 R16 2.04860 0.00012 0.00000 0.00035 0.00035 2.04895 A1 2.05802 -0.00010 0.00000 -0.00034 -0.00036 2.05765 A2 2.07181 -0.00008 0.00000 -0.00123 -0.00126 2.07055 A3 2.12980 0.00018 0.00000 -0.00114 -0.00116 2.12864 A4 2.05740 -0.00004 0.00000 0.00105 0.00107 2.05847 A5 2.13204 -0.00003 0.00000 -0.00327 -0.00332 2.12872 A6 2.07022 0.00006 0.00000 0.00120 0.00121 2.07143 A7 2.10850 -0.00001 0.00000 -0.00282 -0.00286 2.10564 A8 2.09553 -0.00002 0.00000 -0.00056 -0.00051 2.09503 A9 1.78619 -0.00008 0.00000 -0.00757 -0.00762 1.77857 A10 1.99868 0.00002 0.00000 0.00186 0.00184 2.00052 A11 1.47136 -0.00007 0.00000 0.00069 0.00070 1.47206 A12 1.81947 0.00016 0.00000 0.01088 0.01088 1.83035 A13 2.09664 0.00001 0.00000 -0.00499 -0.00499 2.09165 A14 2.10471 0.00012 0.00000 0.00373 0.00357 2.10829 A15 1.78102 -0.00002 0.00000 0.01159 0.01155 1.79257 A16 2.00025 -0.00008 0.00000 -0.00615 -0.00616 1.99409 A17 1.82371 -0.00001 0.00000 -0.00536 -0.00533 1.81838 A18 1.47502 -0.00008 0.00000 0.01160 0.01154 1.48656 A19 1.58968 -0.00021 0.00000 -0.00036 -0.00028 1.58940 A20 1.58536 -0.00011 0.00000 -0.00448 -0.00442 1.58094 A21 1.90382 0.00008 0.00000 -0.00357 -0.00370 1.90011 A22 2.01280 -0.00017 0.00000 -0.00333 -0.00335 2.00945 A23 2.09732 0.00004 0.00000 0.00017 0.00014 2.09745 A24 2.09102 0.00022 0.00000 0.00647 0.00649 2.09751 A25 1.90436 -0.00006 0.00000 0.00490 0.00475 1.90911 A26 1.58007 -0.00017 0.00000 0.00663 0.00671 1.58678 A27 1.59668 -0.00009 0.00000 -0.00021 -0.00017 1.59651 A28 2.09321 0.00023 0.00000 -0.00178 -0.00181 2.09141 A29 2.09458 0.00007 0.00000 0.00153 0.00152 2.09610 A30 2.01235 -0.00018 0.00000 -0.00497 -0.00499 2.00736 D1 -0.00271 0.00000 0.00000 0.00525 0.00526 0.00255 D2 -2.90964 0.00002 0.00000 0.01012 0.01013 -2.89951 D3 2.90425 -0.00004 0.00000 -0.00818 -0.00817 2.89608 D4 -0.00268 -0.00002 0.00000 -0.00331 -0.00330 -0.00598 D5 -0.11172 -0.00004 0.00000 -0.01168 -0.01166 -0.12339 D6 -2.80769 -0.00015 0.00000 0.00901 0.00903 -2.79866 D7 1.89214 -0.00006 0.00000 -0.01241 -0.01241 1.87973 D8 -3.01690 0.00000 0.00000 0.00173 0.00174 -3.01515 D9 0.57032 -0.00010 0.00000 0.02243 0.02243 0.59276 D10 -1.01303 -0.00002 0.00000 0.00101 0.00099 -1.01204 D11 -0.57329 0.00007 0.00000 0.00370 0.00371 -0.56958 D12 3.01142 0.00008 0.00000 0.00720 0.00721 3.01863 D13 1.00965 -0.00006 0.00000 -0.00066 -0.00064 1.00901 D14 2.80462 0.00010 0.00000 0.00863 0.00864 2.81326 D15 0.10614 0.00011 0.00000 0.01213 0.01214 0.11828 D16 -1.89562 -0.00002 0.00000 0.00427 0.00429 -1.89134 D17 1.29465 0.00004 0.00000 -0.02373 -0.02371 1.27094 D18 -2.97530 -0.00014 0.00000 -0.02720 -0.02718 -3.00248 D19 -0.84465 0.00007 0.00000 -0.02289 -0.02284 -0.86749 D20 -2.88830 0.00002 0.00000 -0.02658 -0.02658 -2.91488 D21 -0.87506 -0.00016 0.00000 -0.03005 -0.03005 -0.90511 D22 1.25559 0.00005 0.00000 -0.02574 -0.02571 1.22988 D23 -0.90062 0.00003 0.00000 -0.02446 -0.02444 -0.92506 D24 1.11262 -0.00015 0.00000 -0.02793 -0.02791 1.08470 D25 -3.03992 0.00006 0.00000 -0.02362 -0.02358 -3.06349 D26 0.88159 -0.00006 0.00000 -0.02044 -0.02042 0.86117 D27 3.01255 0.00011 0.00000 -0.01850 -0.01845 2.99410 D28 -1.25784 -0.00008 0.00000 -0.02325 -0.02322 -1.28106 D29 3.07758 -0.00006 0.00000 -0.02300 -0.02301 3.05457 D30 -1.07465 0.00010 0.00000 -0.02105 -0.02104 -1.09568 D31 0.93815 -0.00008 0.00000 -0.02581 -0.02581 0.91234 D32 -1.21542 -0.00017 0.00000 -0.02662 -0.02668 -1.24210 D33 0.91554 0.00000 0.00000 -0.02468 -0.02471 0.89083 D34 2.92834 -0.00019 0.00000 -0.02943 -0.02948 2.89886 D35 -0.02028 -0.00003 0.00000 0.02479 0.02483 0.00455 D36 -1.80350 0.00012 0.00000 0.01410 0.01414 -1.78936 D37 1.78442 -0.00015 0.00000 0.02860 0.02859 1.81301 D38 -1.81716 0.00017 0.00000 0.02758 0.02761 -1.78954 D39 2.68280 0.00031 0.00000 0.01689 0.01693 2.69973 D40 -0.01246 0.00004 0.00000 0.03138 0.03138 0.01892 D41 1.76815 -0.00001 0.00000 0.01994 0.01994 1.78809 D42 -0.01508 0.00013 0.00000 0.00925 0.00925 -0.00583 D43 -2.71034 -0.00014 0.00000 0.02375 0.02371 -2.68664 Item Value Threshold Converged? Maximum Force 0.001464 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.044726 0.001800 NO RMS Displacement 0.014656 0.001200 NO Predicted change in Energy=-1.962562D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.744261 1.749893 0.037738 2 1 0 -2.996779 0.777353 0.457964 3 6 0 -2.091162 1.779147 -1.208026 4 1 0 -1.872400 0.828312 -1.692001 5 6 0 -1.481420 2.927862 -1.690815 6 1 0 -1.883261 3.906865 -1.456422 7 1 0 -0.888528 2.887707 -2.601227 8 6 0 -2.810252 2.865171 0.857867 9 1 0 -3.218583 2.775277 1.861710 10 1 0 -2.881497 3.861219 0.435658 11 6 0 0.020910 3.396992 -0.032403 12 1 0 0.645898 2.564634 -0.335318 13 1 0 0.258875 4.347217 -0.501583 14 6 0 -0.635305 3.367542 1.188508 15 1 0 -0.906787 4.298280 1.678673 16 1 0 -0.511297 2.519102 1.852126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089122 0.000000 3 C 1.406883 2.144587 0.000000 4 H 2.145099 2.426762 1.089117 0.000000 5 C 2.443415 3.396800 1.387234 2.135644 0.000000 6 H 2.761587 3.833880 2.152232 3.087572 1.083911 7 H 3.420892 4.272817 2.148545 2.456787 1.087190 8 C 1.385934 2.133940 2.442223 3.395614 2.874980 9 H 2.145523 2.451816 3.418571 4.269865 3.957456 10 H 2.152876 3.086100 2.767914 3.839757 2.711690 11 C 3.219321 4.026092 2.908670 3.596805 2.286353 12 H 3.506587 4.134340 2.978272 3.346226 2.548488 13 H 4.006967 4.925844 3.552002 4.282770 2.541155 14 C 2.896334 3.580409 3.222714 4.034281 3.033105 15 H 3.544468 4.272602 4.010212 4.933004 3.682621 16 H 2.978223 3.339910 3.522504 4.155985 3.696032 6 7 8 9 10 6 H 0.000000 7 H 1.827226 0.000000 8 C 2.701920 3.957129 0.000000 9 H 3.751477 5.035832 1.087435 0.000000 10 H 2.139749 3.760628 1.084180 1.823875 0.000000 11 C 2.431803 2.772239 3.015111 3.803749 2.976333 12 H 3.074915 2.755573 3.668649 4.450339 3.836412 13 H 2.386289 2.802715 3.669347 4.488748 3.313088 14 C 2.973872 3.828375 2.256567 2.734465 2.419892 15 H 3.306891 4.506395 2.520060 2.774426 2.373939 16 H 3.841179 4.484476 2.528539 2.719395 3.070099 11 12 13 14 15 11 C 0.000000 12 H 1.084060 0.000000 13 H 1.086133 1.831675 0.000000 14 C 1.386401 2.146669 2.148425 0.000000 15 H 2.144930 3.077746 2.472787 1.086388 0.000000 16 H 2.146016 2.475093 3.078168 1.084259 1.830840 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303299 0.737879 0.288667 2 1 0 -1.831025 1.265083 1.082234 3 6 0 -1.345940 -0.668355 0.291182 4 1 0 -1.906360 -1.160508 1.084839 5 6 0 -0.490714 -1.430465 -0.491246 6 1 0 -0.154697 -1.068474 -1.456087 7 1 0 -0.471116 -2.511906 -0.381313 8 6 0 -0.399686 1.443073 -0.490434 9 1 0 -0.315448 2.521520 -0.379201 10 1 0 -0.095162 1.070439 -1.461957 11 6 0 1.561504 -0.729721 0.233165 12 1 0 1.437199 -1.265576 1.167293 13 1 0 2.045716 -1.291750 -0.560149 14 6 0 1.591153 0.656329 0.223490 15 1 0 2.105121 1.180263 -0.577490 16 1 0 1.507657 1.208472 1.152890 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3371203 3.4538199 2.2539300 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8575307700 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.31D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.001139 0.000827 0.015863 Ang= 1.82 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543853160 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0103 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 0.000710977 0.001352600 0.000715775 2 1 -0.000193196 0.000099246 -0.000027030 3 6 0.001495056 0.003278320 -0.000782179 4 1 -0.000180301 0.000147513 -0.000211509 5 6 -0.001211719 -0.003066419 0.001832180 6 1 -0.000104119 -0.000061242 -0.000174374 7 1 0.000155666 -0.000004896 0.000096419 8 6 -0.000240772 -0.001244873 -0.000496963 9 1 -0.000014878 -0.000070653 0.000009614 10 1 0.000049675 -0.000224450 -0.000387726 11 6 -0.000474721 -0.000420638 -0.000839070 12 1 0.000135583 -0.000033418 0.000189719 13 1 -0.000103203 0.000129200 0.000142199 14 6 -0.000311544 0.000181345 0.000068567 15 1 0.000153346 0.000055792 0.000048304 16 1 0.000134150 -0.000117427 -0.000183928 ------------------------------------------------------------------- Cartesian Forces: Max 0.003278320 RMS 0.000846525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003719665 RMS 0.000463172 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 10 12 13 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 --- -0.03557 -0.00047 0.00662 0.00875 0.01108 Eigenvalues --- 0.01530 0.01630 0.01957 0.02232 0.02823 Eigenvalues --- 0.03185 0.03419 0.03956 0.04057 0.04142 Eigenvalues --- 0.04592 0.04698 0.05066 0.05553 0.05797 Eigenvalues --- 0.06161 0.07699 0.08240 0.10905 0.11727 Eigenvalues --- 0.11949 0.13430 0.14871 0.24277 0.27135 Eigenvalues --- 0.39024 0.39176 0.39247 0.39379 0.39436 Eigenvalues --- 0.39535 0.39675 0.39705 0.39825 0.39852 Eigenvalues --- 0.43767 0.58851 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D43 D11 1 0.60581 0.59455 0.18311 -0.17128 0.16586 D9 D14 D6 R5 D41 1 -0.15294 0.15144 -0.13135 -0.10766 -0.09559 RFO step: Lambda0=4.157459150D-08 Lambda=-5.09917504D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08448339 RMS(Int)= 0.00380323 Iteration 2 RMS(Cart)= 0.00480060 RMS(Int)= 0.00123340 Iteration 3 RMS(Cart)= 0.00000429 RMS(Int)= 0.00123340 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05814 -0.00005 0.00000 0.00009 0.00009 2.05823 R2 2.65862 -0.00020 0.00000 -0.00216 -0.00120 2.65742 R3 2.61904 -0.00180 0.00000 -0.02371 -0.02343 2.59561 R4 2.05813 -0.00007 0.00000 0.00034 0.00034 2.05847 R5 2.62149 -0.00372 0.00000 -0.05577 -0.05504 2.56646 R6 2.04829 -0.00005 0.00000 0.00008 0.00008 2.04837 R7 2.05449 0.00000 0.00000 0.00015 0.00015 2.05464 R8 4.32058 -0.00072 0.00000 0.00861 0.00832 4.32890 R9 2.05495 0.00002 0.00000 0.00075 0.00075 2.05570 R10 2.04880 -0.00006 0.00000 0.00076 0.00076 2.04957 R11 4.26429 -0.00012 0.00000 -0.03420 -0.03455 4.22974 R12 2.04858 0.00005 0.00000 0.00055 0.00055 2.04913 R13 2.05249 0.00003 0.00000 -0.00147 -0.00147 2.05103 R14 2.61992 -0.00016 0.00000 -0.00187 -0.00278 2.61714 R15 2.05298 0.00003 0.00000 0.00127 0.00127 2.05425 R16 2.04895 -0.00001 0.00000 0.00015 0.00015 2.04910 A1 2.05765 0.00006 0.00000 -0.00389 -0.00342 2.05423 A2 2.07055 -0.00009 0.00000 0.00023 0.00089 2.07144 A3 2.12864 0.00008 0.00000 0.00268 0.00140 2.13004 A4 2.05847 -0.00006 0.00000 -0.00337 -0.00309 2.05538 A5 2.12872 0.00039 0.00000 -0.00093 -0.00177 2.12695 A6 2.07143 -0.00030 0.00000 0.00346 0.00386 2.07530 A7 2.10564 -0.00004 0.00000 0.00196 0.00175 2.10739 A8 2.09503 0.00002 0.00000 0.01605 0.01659 2.11162 A9 1.77857 0.00018 0.00000 -0.01747 -0.01992 1.75865 A10 2.00052 -0.00001 0.00000 -0.01267 -0.01280 1.98772 A11 1.47206 0.00010 0.00000 0.00179 0.00213 1.47418 A12 1.83035 -0.00022 0.00000 0.00158 0.00322 1.83358 A13 2.09165 0.00018 0.00000 -0.00143 -0.00092 2.09073 A14 2.10829 -0.00034 0.00000 -0.01129 -0.01190 2.09639 A15 1.79257 -0.00021 0.00000 0.02823 0.02594 1.81851 A16 1.99409 0.00015 0.00000 -0.00228 -0.00252 1.99157 A17 1.81838 0.00006 0.00000 -0.00175 -0.00034 1.81804 A18 1.48656 0.00015 0.00000 0.00453 0.00490 1.49147 A19 1.58940 0.00011 0.00000 0.04341 0.04538 1.63478 A20 1.58094 0.00015 0.00000 -0.03957 -0.03682 1.54412 A21 1.90011 -0.00014 0.00000 -0.02028 -0.02597 1.87414 A22 2.00945 0.00010 0.00000 0.01222 0.01244 2.02189 A23 2.09745 -0.00006 0.00000 -0.01271 -0.01213 2.08532 A24 2.09751 -0.00008 0.00000 0.00862 0.00815 2.10566 A25 1.90911 -0.00027 0.00000 0.01229 0.00637 1.91548 A26 1.58678 0.00012 0.00000 0.03892 0.04084 1.62762 A27 1.59651 0.00024 0.00000 -0.01978 -0.01686 1.57965 A28 2.09141 0.00010 0.00000 -0.00677 -0.00650 2.08491 A29 2.09610 -0.00020 0.00000 -0.00799 -0.00793 2.08817 A30 2.00736 0.00008 0.00000 0.00118 0.00091 2.00827 D1 0.00255 0.00001 0.00000 0.02307 0.02311 0.02565 D2 -2.89951 -0.00010 0.00000 0.02665 0.02734 -2.87218 D3 2.89608 0.00021 0.00000 0.01857 0.01805 2.91412 D4 -0.00598 0.00010 0.00000 0.02215 0.02228 0.01629 D5 -0.12339 0.00009 0.00000 -0.00890 -0.00863 -0.13202 D6 -2.79866 0.00008 0.00000 0.02860 0.02804 -2.77062 D7 1.87973 0.00010 0.00000 0.00893 0.00982 1.88955 D8 -3.01515 -0.00014 0.00000 -0.00382 -0.00294 -3.01809 D9 0.59276 -0.00015 0.00000 0.03368 0.03373 0.62649 D10 -1.01204 -0.00012 0.00000 0.01402 0.01552 -0.99652 D11 -0.56958 -0.00006 0.00000 0.02089 0.02072 -0.54886 D12 3.01863 0.00001 0.00000 0.01024 0.00922 3.02785 D13 1.00901 0.00015 0.00000 0.01304 0.01174 1.02075 D14 2.81326 -0.00021 0.00000 0.02540 0.02592 2.83918 D15 0.11828 -0.00013 0.00000 0.01475 0.01443 0.13271 D16 -1.89134 0.00001 0.00000 0.01756 0.01694 -1.87439 D17 1.27094 -0.00002 0.00000 -0.15655 -0.15633 1.11460 D18 -3.00248 0.00008 0.00000 -0.14446 -0.14494 3.13576 D19 -0.86749 0.00003 0.00000 -0.15602 -0.15531 -1.02280 D20 -2.91488 -0.00005 0.00000 -0.15436 -0.15425 -3.06912 D21 -0.90511 0.00006 0.00000 -0.14227 -0.14285 -1.04797 D22 1.22988 0.00001 0.00000 -0.15383 -0.15322 1.07666 D23 -0.92506 -0.00003 0.00000 -0.16701 -0.16693 -1.09200 D24 1.08470 0.00007 0.00000 -0.15492 -0.15554 0.92916 D25 -3.06349 0.00002 0.00000 -0.16648 -0.16591 3.05379 D26 0.86117 -0.00028 0.00000 -0.16213 -0.16290 0.69827 D27 2.99410 -0.00018 0.00000 -0.14996 -0.15012 2.84398 D28 -1.28106 -0.00009 0.00000 -0.14797 -0.14855 -1.42960 D29 3.05457 -0.00015 0.00000 -0.15119 -0.15150 2.90307 D30 -1.09568 -0.00006 0.00000 -0.13902 -0.13872 -1.23440 D31 0.91234 0.00004 0.00000 -0.13704 -0.13715 0.77519 D32 -1.24210 0.00004 0.00000 -0.15249 -0.15293 -1.39503 D33 0.89083 0.00014 0.00000 -0.14032 -0.14015 0.75069 D34 2.89886 0.00023 0.00000 -0.13834 -0.13858 2.76028 D35 0.00455 -0.00008 0.00000 0.17354 0.17258 0.17713 D36 -1.78936 -0.00010 0.00000 0.11990 0.12016 -1.66921 D37 1.81301 -0.00006 0.00000 0.15298 0.15173 1.96475 D38 -1.78954 -0.00009 0.00000 0.13892 0.13916 -1.65039 D39 2.69973 -0.00012 0.00000 0.08528 0.08674 2.78647 D40 0.01892 -0.00008 0.00000 0.11836 0.11832 0.13724 D41 1.78809 -0.00002 0.00000 0.11460 0.11340 1.90149 D42 -0.00583 -0.00004 0.00000 0.06095 0.06098 0.05515 D43 -2.68664 0.00000 0.00000 0.09403 0.09256 -2.59408 Item Value Threshold Converged? Maximum Force 0.003720 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.277487 0.001800 NO RMS Displacement 0.084695 0.001200 NO Predicted change in Energy=-2.751676D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.715605 1.740694 0.024416 2 1 0 -2.931040 0.750921 0.424702 3 6 0 -2.088727 1.815364 -1.232159 4 1 0 -1.874407 0.880563 -1.748669 5 6 0 -1.506137 2.959095 -1.675929 6 1 0 -1.894396 3.928115 -1.384024 7 1 0 -0.935294 2.974019 -2.601167 8 6 0 -2.791460 2.823225 0.866422 9 1 0 -3.180539 2.697613 1.874498 10 1 0 -2.926218 3.819929 0.460537 11 6 0 0.034297 3.324771 -0.020364 12 1 0 0.587137 2.417795 -0.238497 13 1 0 0.354146 4.213869 -0.554407 14 6 0 -0.658990 3.429786 1.173937 15 1 0 -0.928278 4.413128 1.551058 16 1 0 -0.540338 2.663689 1.932093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089169 0.000000 3 C 1.406248 2.141896 0.000000 4 H 2.142725 2.420086 1.089298 0.000000 5 C 2.416296 3.364376 1.358110 2.112158 0.000000 6 H 2.728168 3.800089 2.127097 3.069355 1.083952 7 H 3.403569 4.252181 2.132386 2.447702 1.087267 8 C 1.373536 2.123451 2.431802 3.384320 2.852028 9 H 2.134165 2.440035 3.409066 4.258520 3.934148 10 H 2.134896 3.069221 2.754068 3.824496 2.705948 11 C 3.173841 3.951710 2.872975 3.550260 2.290753 12 H 3.381670 3.949160 2.917282 3.271529 2.596346 13 H 3.984345 4.872690 3.489957 4.183736 2.508570 14 C 2.898981 3.591640 3.231068 4.064160 3.010139 15 H 3.559084 4.323366 3.980115 4.925685 3.586304 16 H 3.036929 3.412677 3.623486 4.302010 3.746713 6 7 8 9 10 6 H 0.000000 7 H 1.819783 0.000000 8 C 2.662708 3.936021 0.000000 9 H 3.712986 5.014888 1.087831 0.000000 10 H 2.116310 3.748783 1.084584 1.823062 0.000000 11 C 2.437919 2.779150 3.003805 3.784046 3.039918 12 H 3.122708 2.865204 3.577728 4.328791 3.846855 13 H 2.413682 2.718292 3.721221 4.548913 3.456312 14 C 2.884046 3.812542 2.238282 2.717549 2.408625 15 H 3.127831 4.394548 2.543220 2.849612 2.352209 16 H 3.798537 4.561003 2.495727 2.641047 3.032292 11 12 13 14 15 11 C 0.000000 12 H 1.084352 0.000000 13 H 1.085357 1.838469 0.000000 14 C 1.384930 2.138206 2.151372 0.000000 15 H 2.140196 3.079017 2.473317 1.087060 0.000000 16 H 2.139936 2.458277 3.063633 1.084336 1.832000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259237 0.773947 0.308907 2 1 0 -1.751842 1.293152 1.129917 3 6 0 -1.364303 -0.627686 0.265099 4 1 0 -1.952780 -1.116912 1.040290 5 6 0 -0.550959 -1.383547 -0.516956 6 1 0 -0.171862 -0.998870 -1.456775 7 1 0 -0.572606 -2.469221 -0.462249 8 6 0 -0.342270 1.460034 -0.449418 9 1 0 -0.212721 2.530216 -0.303454 10 1 0 -0.095600 1.116048 -1.447992 11 6 0 1.504005 -0.787366 0.301116 12 1 0 1.308539 -1.197977 1.285500 13 1 0 1.954102 -1.467926 -0.414601 14 6 0 1.628926 0.583268 0.146885 15 1 0 2.139387 0.978484 -0.727719 16 1 0 1.658407 1.221106 1.023286 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3890294 3.4857793 2.2809327 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0128155229 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.17D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999767 -0.000367 -0.001352 0.021543 Ang= -2.47 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542492015 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0098 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 -0.000571089 -0.008630197 -0.002082618 2 1 -0.000272890 -0.000167911 -0.000143231 3 6 -0.007577054 -0.018990360 0.005388776 4 1 -0.000326083 -0.000208823 -0.000111650 5 6 0.009490616 0.019579349 -0.008605845 6 1 0.000297432 0.000479986 0.000170720 7 1 0.000410481 -0.000955856 -0.000047716 8 6 -0.004069618 0.007138708 0.005021167 9 1 0.000316093 0.000269968 -0.000050159 10 1 0.000964880 0.000524534 0.000355226 11 6 -0.001175389 0.000920115 -0.000176100 12 1 0.001000895 0.000702212 -0.000979955 13 1 -0.000046479 -0.000002128 -0.000321713 14 6 0.002462917 0.000014011 0.001310512 15 1 0.000223915 -0.000258466 0.000452632 16 1 -0.001128627 -0.000415142 -0.000180046 ------------------------------------------------------------------- Cartesian Forces: Max 0.019579349 RMS 0.004966714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022224306 RMS 0.002704248 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 11 14 16 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03576 -0.00621 0.00211 0.00825 0.01128 Eigenvalues --- 0.01527 0.01600 0.01947 0.02234 0.02806 Eigenvalues --- 0.03078 0.03388 0.03928 0.04059 0.04156 Eigenvalues --- 0.04591 0.04720 0.04990 0.05565 0.05795 Eigenvalues --- 0.06192 0.07692 0.08235 0.10867 0.11765 Eigenvalues --- 0.12028 0.13410 0.14877 0.24340 0.34808 Eigenvalues --- 0.39025 0.39187 0.39248 0.39380 0.39437 Eigenvalues --- 0.39541 0.39676 0.39709 0.39827 0.39948 Eigenvalues --- 0.44275 0.58842 Eigenvectors required to have negative eigenvalues: R11 R8 D39 D43 D11 1 0.61196 0.59541 0.18140 -0.18013 0.16011 D9 D14 D6 D41 R14 1 -0.15154 0.14131 -0.12727 -0.11065 -0.08695 RFO step: Lambda0=2.321104143D-05 Lambda=-6.55611918D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.623 Iteration 1 RMS(Cart)= 0.04342867 RMS(Int)= 0.00175548 Iteration 2 RMS(Cart)= 0.00131711 RMS(Int)= 0.00124039 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00124039 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00124039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05823 0.00016 0.00000 -0.00004 -0.00004 2.05819 R2 2.65742 0.00268 0.00000 0.00234 0.00261 2.66003 R3 2.59561 0.01015 0.00000 0.04681 0.04676 2.64237 R4 2.05847 0.00017 0.00000 0.00024 0.00024 2.05872 R5 2.56646 0.02222 0.00000 0.08219 0.08251 2.64897 R6 2.04837 0.00037 0.00000 -0.00176 -0.00176 2.04661 R7 2.05464 0.00024 0.00000 -0.00152 -0.00152 2.05312 R8 4.32890 0.00004 0.00000 0.15668 0.15707 4.48596 R9 2.05570 -0.00019 0.00000 0.00115 0.00115 2.05686 R10 2.04957 0.00023 0.00000 0.00083 0.00083 2.05040 R11 4.22974 0.00232 0.00000 -0.16240 -0.16298 4.06676 R12 2.04913 0.00012 0.00000 -0.00206 -0.00206 2.04706 R13 2.05103 0.00014 0.00000 -0.00443 -0.00443 2.04660 R14 2.61714 0.00221 0.00000 -0.00068 -0.00101 2.61613 R15 2.05425 -0.00013 0.00000 0.00228 0.00228 2.05652 R16 2.04910 0.00004 0.00000 0.00181 0.00181 2.05090 A1 2.05423 -0.00005 0.00000 -0.00293 -0.00309 2.05114 A2 2.07144 0.00032 0.00000 -0.00316 -0.00303 2.06841 A3 2.13004 -0.00035 0.00000 0.00568 0.00576 2.13580 A4 2.05538 0.00044 0.00000 0.00853 0.00770 2.06308 A5 2.12695 -0.00143 0.00000 0.00806 0.00778 2.13473 A6 2.07530 0.00094 0.00000 -0.00170 -0.00279 2.07250 A7 2.10739 -0.00018 0.00000 -0.00620 -0.00831 2.09907 A8 2.11162 0.00025 0.00000 0.01066 0.01035 2.12197 A9 1.75865 -0.00133 0.00000 -0.03431 -0.03425 1.72439 A10 1.98772 0.00019 0.00000 0.02459 0.02427 2.01200 A11 1.47418 -0.00007 0.00000 -0.05389 -0.05394 1.42024 A12 1.83358 0.00081 0.00000 0.01677 0.01639 1.84997 A13 2.09073 -0.00076 0.00000 -0.02592 -0.02597 2.06476 A14 2.09639 0.00131 0.00000 0.00445 0.00262 2.09900 A15 1.81851 -0.00011 0.00000 0.04282 0.04291 1.86142 A16 1.99157 -0.00007 0.00000 -0.00598 -0.00608 1.98549 A17 1.81804 0.00050 0.00000 -0.01825 -0.01765 1.80039 A18 1.49147 -0.00125 0.00000 0.03522 0.03444 1.52591 A19 1.63478 -0.00038 0.00000 -0.08031 -0.07991 1.55487 A20 1.54412 -0.00097 0.00000 -0.08237 -0.08084 1.46328 A21 1.87414 0.00138 0.00000 -0.00665 -0.00611 1.86803 A22 2.02189 -0.00050 0.00000 0.01938 0.01135 2.03325 A23 2.08532 0.00014 0.00000 0.00995 0.00581 2.09113 A24 2.10566 0.00029 0.00000 0.03739 0.03346 2.13912 A25 1.91548 0.00176 0.00000 0.03202 0.03067 1.94616 A26 1.62762 -0.00015 0.00000 -0.01122 -0.01051 1.61710 A27 1.57965 -0.00178 0.00000 0.04076 0.04040 1.62005 A28 2.08491 -0.00089 0.00000 -0.02756 -0.02749 2.05743 A29 2.08817 0.00100 0.00000 0.01396 0.01216 2.10034 A30 2.00827 -0.00008 0.00000 -0.01641 -0.01678 1.99148 D1 0.02565 0.00008 0.00000 0.03700 0.03763 0.06328 D2 -2.87218 0.00018 0.00000 -0.03254 -0.03216 -2.90434 D3 2.91412 -0.00021 0.00000 0.03464 0.03548 2.94961 D4 0.01629 -0.00011 0.00000 -0.03490 -0.03430 -0.01801 D5 -0.13202 0.00056 0.00000 0.01271 0.01311 -0.11890 D6 -2.77062 -0.00049 0.00000 0.07598 0.07616 -2.69447 D7 1.88955 0.00069 0.00000 0.00736 0.00778 1.89733 D8 -3.01809 0.00091 0.00000 0.01505 0.01527 -3.00282 D9 0.62649 -0.00014 0.00000 0.07831 0.07831 0.70480 D10 -0.99652 0.00104 0.00000 0.00969 0.00994 -0.98659 D11 -0.54886 0.00020 0.00000 0.04550 0.04553 -0.50333 D12 3.02785 -0.00056 0.00000 -0.03895 -0.03889 2.98896 D13 1.02075 -0.00071 0.00000 -0.03961 -0.03877 0.98198 D14 2.83918 0.00037 0.00000 -0.02620 -0.02604 2.81314 D15 0.13271 -0.00039 0.00000 -0.11065 -0.11046 0.02225 D16 -1.87439 -0.00054 0.00000 -0.11131 -0.11034 -1.98473 D17 1.11460 0.00084 0.00000 0.00799 0.00606 1.12067 D18 3.13576 0.00028 0.00000 0.02249 0.02304 -3.12439 D19 -1.02280 0.00047 0.00000 0.03210 0.03148 -0.99132 D20 -3.06912 0.00065 0.00000 -0.00710 -0.00775 -3.07688 D21 -1.04797 0.00010 0.00000 0.00741 0.00922 -1.03874 D22 1.07666 0.00028 0.00000 0.01702 0.01767 1.09432 D23 -1.09200 0.00084 0.00000 0.00500 0.00379 -1.08820 D24 0.92916 0.00029 0.00000 0.01951 0.02077 0.94993 D25 3.05379 0.00047 0.00000 0.02912 0.02921 3.08300 D26 0.69827 0.00165 0.00000 -0.00951 -0.00889 0.68938 D27 2.84398 0.00112 0.00000 -0.03554 -0.03526 2.80872 D28 -1.42960 0.00091 0.00000 -0.04966 -0.04985 -1.47945 D29 2.90307 0.00097 0.00000 -0.02696 -0.02648 2.87659 D30 -1.23440 0.00045 0.00000 -0.05298 -0.05286 -1.28726 D31 0.77519 0.00024 0.00000 -0.06711 -0.06744 0.70775 D32 -1.39503 0.00061 0.00000 -0.02509 -0.02523 -1.42026 D33 0.75069 0.00009 0.00000 -0.05111 -0.05160 0.69908 D34 2.76028 -0.00012 0.00000 -0.06523 -0.06619 2.69410 D35 0.17713 0.00071 0.00000 0.00046 0.00004 0.17717 D36 -1.66921 0.00016 0.00000 0.00730 0.00762 -1.66159 D37 1.96475 0.00014 0.00000 0.07955 0.07948 2.04423 D38 -1.65039 0.00020 0.00000 0.09994 0.09980 -1.55059 D39 2.78647 -0.00035 0.00000 0.10678 0.10738 2.89384 D40 0.13724 -0.00038 0.00000 0.17903 0.17924 0.31647 D41 1.90149 0.00052 0.00000 -0.09006 -0.09103 1.81046 D42 0.05515 -0.00002 0.00000 -0.08322 -0.08345 -0.02830 D43 -2.59408 -0.00005 0.00000 -0.01097 -0.01159 -2.60567 Item Value Threshold Converged? Maximum Force 0.022224 0.000450 NO RMS Force 0.002704 0.000300 NO Maximum Displacement 0.143815 0.001800 NO RMS Displacement 0.043519 0.001200 NO Predicted change in Energy=-2.287146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.704429 1.734913 0.018491 2 1 0 -2.944234 0.749871 0.416521 3 6 0 -2.094661 1.793559 -1.248853 4 1 0 -1.947930 0.861407 -1.793291 5 6 0 -1.493215 2.961603 -1.737635 6 1 0 -1.849362 3.933472 -1.418954 7 1 0 -0.905952 2.959530 -2.651701 8 6 0 -2.734279 2.830850 0.886377 9 1 0 -3.104436 2.677730 1.898426 10 1 0 -2.915355 3.828824 0.500970 11 6 0 0.046558 3.343574 0.028280 12 1 0 0.545162 2.417010 -0.229254 13 1 0 0.317824 4.216054 -0.553192 14 6 0 -0.689981 3.426920 1.197520 15 1 0 -0.978656 4.416025 1.547748 16 1 0 -0.542905 2.701233 1.990996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089147 0.000000 3 C 1.407629 2.141151 0.000000 4 H 2.148921 2.426588 1.089426 0.000000 5 C 2.460851 3.411393 1.401775 2.149578 0.000000 6 H 2.762435 3.834452 2.160633 3.096357 1.083018 7 H 3.444435 4.295483 2.177269 2.494936 1.086462 8 C 1.398282 2.143669 2.458514 3.417260 2.905645 9 H 2.140809 2.436873 3.421516 4.273794 3.987174 10 H 2.159106 3.080246 2.806729 3.873643 2.790324 11 C 3.186819 3.977796 2.935717 3.668413 2.373869 12 H 3.329636 3.920748 2.897748 3.328907 2.593603 13 H 3.951821 4.857549 3.488913 4.233809 2.501282 14 C 2.882880 3.585834 3.259715 4.136332 3.078447 15 H 3.536281 4.310900 3.992966 4.973665 3.629581 16 H 3.081678 3.471768 3.705192 4.436202 3.856627 6 7 8 9 10 6 H 0.000000 7 H 1.832554 0.000000 8 C 2.704330 3.984637 0.000000 9 H 3.762593 5.061265 1.088442 0.000000 10 H 2.198499 3.838321 1.085025 1.820344 0.000000 11 C 2.457026 2.870028 2.955041 3.724185 3.038393 12 H 3.073889 2.875467 3.488643 4.232560 3.808100 13 H 2.350764 2.734999 3.647804 4.482045 3.422667 14 C 2.906319 3.883504 2.152037 2.623385 2.366220 15 H 3.129266 4.445452 2.456095 2.768318 2.278454 16 H 3.853959 4.664029 2.457459 2.563311 3.019960 11 12 13 14 15 11 C 0.000000 12 H 1.083260 0.000000 13 H 1.083012 1.842058 0.000000 14 C 1.384398 2.140369 2.168731 0.000000 15 H 2.123676 3.078282 2.476852 1.088265 0.000000 16 H 2.147632 2.488812 3.083574 1.085292 1.823968 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.128366 0.959885 0.288613 2 1 0 -1.552788 1.577862 1.078684 3 6 0 -1.476611 -0.403880 0.271574 4 1 0 -2.196170 -0.760799 1.007572 5 6 0 -0.789031 -1.343070 -0.509533 6 1 0 -0.311103 -1.039977 -1.432922 7 1 0 -0.972988 -2.409262 -0.410562 8 6 0 -0.059722 1.469043 -0.455666 9 1 0 0.234483 2.504487 -0.294406 10 1 0 0.121060 1.115384 -1.465380 11 6 0 1.402109 -0.976872 0.327163 12 1 0 1.071402 -1.326965 1.297482 13 1 0 1.678180 -1.737544 -0.392613 14 6 0 1.688497 0.364642 0.140399 15 1 0 2.235487 0.648178 -0.756668 16 1 0 1.871190 1.010154 0.993508 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3393778 3.4407877 2.2440335 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5570392137 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.36D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997000 0.009312 0.003142 0.076781 Ang= 8.88 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540931101 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0106 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 0.002080353 0.003865401 0.000226044 2 1 0.000296122 0.000205597 0.000240449 3 6 0.002811168 0.014321949 -0.004938732 4 1 0.001672016 0.000200248 0.000941649 5 6 -0.005506932 -0.012829817 0.012408934 6 1 -0.000481033 0.000251015 -0.000992399 7 1 -0.001088242 -0.001444085 -0.000557941 8 6 -0.001247376 -0.005489497 -0.003506134 9 1 -0.000548793 0.000898058 -0.000327061 10 1 0.000543018 -0.000344760 -0.001149865 11 6 -0.005172923 -0.006122028 -0.008749294 12 1 0.004788627 0.001737514 0.000895853 13 1 0.002166225 0.001452965 0.002117457 14 6 -0.001888121 0.005415436 0.003394638 15 1 0.001980970 -0.000264130 0.001928759 16 1 -0.000405083 -0.001853868 -0.001932358 ------------------------------------------------------------------- Cartesian Forces: Max 0.014321949 RMS 0.004329265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016776566 RMS 0.002235143 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 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 --- -0.03564 0.00183 0.00252 0.00815 0.01145 Eigenvalues --- 0.01566 0.01622 0.01955 0.02230 0.02921 Eigenvalues --- 0.03162 0.03446 0.03921 0.04028 0.04253 Eigenvalues --- 0.04641 0.04749 0.04962 0.05534 0.05814 Eigenvalues --- 0.06207 0.07701 0.08237 0.10780 0.11770 Eigenvalues --- 0.12140 0.13448 0.14918 0.24388 0.37651 Eigenvalues --- 0.39024 0.39187 0.39252 0.39384 0.39439 Eigenvalues --- 0.39544 0.39677 0.39712 0.39828 0.40113 Eigenvalues --- 0.45026 0.59009 Eigenvectors required to have negative eigenvalues: R11 R8 D43 D39 D11 1 -0.61491 -0.59347 0.18041 -0.17900 -0.16013 D9 D14 D6 D41 R14 1 0.15148 -0.14204 0.12636 0.10980 0.08710 RFO step: Lambda0=8.620426892D-06 Lambda=-4.10204105D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.866 Iteration 1 RMS(Cart)= 0.04680190 RMS(Int)= 0.00171185 Iteration 2 RMS(Cart)= 0.00158581 RMS(Int)= 0.00100843 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00100843 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05819 -0.00016 0.00000 0.00018 0.00018 2.05837 R2 2.66003 -0.00392 0.00000 -0.00093 -0.00033 2.65970 R3 2.64237 -0.00625 0.00000 -0.01971 -0.01949 2.62289 R4 2.05872 -0.00042 0.00000 -0.00058 -0.00058 2.05814 R5 2.64897 -0.01678 0.00000 -0.02045 -0.02004 2.62893 R6 2.04661 0.00009 0.00000 0.00144 0.00144 2.04805 R7 2.05312 -0.00012 0.00000 0.00113 0.00113 2.05425 R8 4.48596 -0.00193 0.00000 -0.16431 -0.16427 4.32169 R9 2.05686 -0.00024 0.00000 -0.00173 -0.00173 2.05512 R10 2.05040 -0.00001 0.00000 -0.00145 -0.00145 2.04895 R11 4.06676 0.00081 0.00000 0.19565 0.19522 4.26198 R12 2.04706 0.00050 0.00000 0.00179 0.00179 2.04885 R13 2.04660 0.00058 0.00000 0.00424 0.00424 2.05083 R14 2.61613 0.00274 0.00000 0.00415 0.00355 2.61968 R15 2.05652 -0.00014 0.00000 -0.00252 -0.00252 2.05400 R16 2.05090 -0.00023 0.00000 -0.00196 -0.00196 2.04894 A1 2.05114 0.00061 0.00000 0.00276 0.00286 2.05400 A2 2.06841 -0.00001 0.00000 0.00025 0.00041 2.06882 A3 2.13580 -0.00048 0.00000 -0.00086 -0.00109 2.13471 A4 2.06308 -0.00012 0.00000 -0.00283 -0.00312 2.05996 A5 2.13473 0.00109 0.00000 -0.00567 -0.00609 2.12864 A6 2.07250 -0.00098 0.00000 0.00051 0.00001 2.07252 A7 2.09907 0.00057 0.00000 0.00140 -0.00094 2.09813 A8 2.12197 -0.00148 0.00000 -0.01514 -0.01518 2.10679 A9 1.72439 0.00234 0.00000 0.03783 0.03798 1.76237 A10 2.01200 0.00026 0.00000 -0.00901 -0.00931 2.00269 A11 1.42024 0.00105 0.00000 0.04899 0.04922 1.46946 A12 1.84997 -0.00121 0.00000 -0.01713 -0.01739 1.83258 A13 2.06476 0.00053 0.00000 0.02067 0.02057 2.08533 A14 2.09900 -0.00070 0.00000 0.01029 0.00724 2.10625 A15 1.86142 -0.00009 0.00000 -0.05014 -0.04987 1.81155 A16 1.98549 0.00009 0.00000 0.01099 0.01060 1.99609 A17 1.80039 -0.00029 0.00000 0.01962 0.01987 1.82026 A18 1.52591 0.00047 0.00000 -0.04701 -0.04707 1.47885 A19 1.55487 0.00189 0.00000 0.05030 0.05048 1.60535 A20 1.46328 0.00360 0.00000 0.06822 0.06949 1.53277 A21 1.86803 -0.00298 0.00000 0.02553 0.02511 1.89314 A22 2.03325 -0.00028 0.00000 -0.00986 -0.01496 2.01829 A23 2.09113 0.00116 0.00000 0.00265 -0.00097 2.09016 A24 2.13912 -0.00140 0.00000 -0.02376 -0.02722 2.11189 A25 1.94616 -0.00118 0.00000 -0.02993 -0.03133 1.91482 A26 1.61710 0.00104 0.00000 -0.01062 -0.00968 1.60743 A27 1.62005 0.00047 0.00000 -0.03800 -0.03760 1.58245 A28 2.05743 0.00075 0.00000 0.02448 0.02415 2.08158 A29 2.10034 -0.00100 0.00000 0.00194 -0.00011 2.10023 A30 1.99148 0.00016 0.00000 0.01730 0.01618 2.00766 D1 0.06328 -0.00024 0.00000 -0.03911 -0.03884 0.02445 D2 -2.90434 -0.00006 0.00000 0.01435 0.01433 -2.89001 D3 2.94961 0.00033 0.00000 -0.02934 -0.02873 2.92088 D4 -0.01801 0.00052 0.00000 0.02413 0.02443 0.00642 D5 -0.11890 -0.00033 0.00000 0.00761 0.00790 -0.11100 D6 -2.69447 -0.00020 0.00000 -0.07684 -0.07700 -2.77146 D7 1.89733 -0.00046 0.00000 0.00779 0.00787 1.90520 D8 -3.00282 -0.00099 0.00000 -0.00260 -0.00262 -3.00544 D9 0.70480 -0.00087 0.00000 -0.08705 -0.08752 0.61728 D10 -0.98659 -0.00112 0.00000 -0.00242 -0.00266 -0.98924 D11 -0.50333 -0.00057 0.00000 -0.04803 -0.04761 -0.55095 D12 2.98896 0.00161 0.00000 0.03062 0.03084 3.01980 D13 0.98198 0.00205 0.00000 0.03073 0.03156 1.01355 D14 2.81314 -0.00047 0.00000 0.00604 0.00622 2.81936 D15 0.02225 0.00171 0.00000 0.08468 0.08468 0.10693 D16 -1.98473 0.00215 0.00000 0.08480 0.08540 -1.89933 D17 1.12067 0.00041 0.00000 0.04165 0.04083 1.16150 D18 -3.12439 -0.00037 0.00000 0.02029 0.02016 -3.10423 D19 -0.99132 -0.00098 0.00000 0.01712 0.01735 -0.97396 D20 -3.07688 0.00088 0.00000 0.04430 0.04443 -3.03244 D21 -1.03874 0.00010 0.00000 0.02295 0.02376 -1.01498 D22 1.09432 -0.00051 0.00000 0.01977 0.02095 1.11528 D23 -1.08820 0.00145 0.00000 0.04766 0.04719 -1.04101 D24 0.94993 0.00067 0.00000 0.02630 0.02652 0.97645 D25 3.08300 0.00006 0.00000 0.02312 0.02372 3.10671 D26 0.68938 -0.00085 0.00000 0.04874 0.04904 0.73842 D27 2.80872 0.00015 0.00000 0.06199 0.06236 2.87108 D28 -1.47945 0.00042 0.00000 0.07578 0.07582 -1.40363 D29 2.87659 -0.00044 0.00000 0.05810 0.05810 2.93469 D30 -1.28726 0.00056 0.00000 0.07134 0.07142 -1.21583 D31 0.70775 0.00083 0.00000 0.08513 0.08489 0.79264 D32 -1.42026 -0.00025 0.00000 0.05939 0.05853 -1.36172 D33 0.69908 0.00075 0.00000 0.07263 0.07185 0.77094 D34 2.69410 0.00102 0.00000 0.08642 0.08532 2.77941 D35 0.17717 -0.00059 0.00000 -0.04497 -0.04505 0.13212 D36 -1.66159 -0.00155 0.00000 -0.02549 -0.02498 -1.68657 D37 2.04423 -0.00143 0.00000 -0.11517 -0.11541 1.92882 D38 -1.55059 -0.00149 0.00000 -0.12346 -0.12315 -1.67373 D39 2.89384 -0.00245 0.00000 -0.10398 -0.10308 2.79076 D40 0.31647 -0.00233 0.00000 -0.19366 -0.19351 0.12296 D41 1.81046 0.00141 0.00000 0.04794 0.04702 1.85748 D42 -0.02830 0.00045 0.00000 0.06742 0.06708 0.03879 D43 -2.60567 0.00057 0.00000 -0.02226 -0.02335 -2.62901 Item Value Threshold Converged? Maximum Force 0.016777 0.000450 NO RMS Force 0.002235 0.000300 NO Maximum Displacement 0.167370 0.001800 NO RMS Displacement 0.046956 0.001200 NO Predicted change in Energy=-2.551373D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.729673 1.735766 0.026800 2 1 0 -2.968333 0.751412 0.427477 3 6 0 -2.090327 1.794553 -1.225679 4 1 0 -1.887525 0.856876 -1.741250 5 6 0 -1.483672 2.957610 -1.688959 6 1 0 -1.877871 3.927373 -1.408334 7 1 0 -0.899576 2.951803 -2.605749 8 6 0 -2.802692 2.832253 0.874649 9 1 0 -3.193004 2.705036 1.881715 10 1 0 -2.913645 3.834087 0.475110 11 6 0 0.033209 3.350746 -0.023241 12 1 0 0.596532 2.459057 -0.274356 13 1 0 0.320323 4.252640 -0.554211 14 6 0 -0.646706 3.418115 1.182969 15 1 0 -0.926161 4.389823 1.581854 16 1 0 -0.526730 2.635427 1.923652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089244 0.000000 3 C 1.407453 2.142886 0.000000 4 H 2.146547 2.425416 1.089120 0.000000 5 C 2.447295 3.398651 1.391172 2.139840 0.000000 6 H 2.754690 3.827014 2.151144 3.088508 1.083782 7 H 3.429040 4.280413 2.159099 2.472271 1.087062 8 C 1.387971 2.134783 2.448604 3.403318 2.885761 9 H 2.143565 2.445799 3.420639 4.271516 3.966778 10 H 2.153550 3.083528 2.780329 3.850839 2.737924 11 C 3.200653 3.996115 2.894304 3.586107 2.286941 12 H 3.417234 4.014584 2.926738 3.299895 2.564548 13 H 3.996837 4.902812 3.507748 4.220767 2.493824 14 C 2.916466 3.615525 3.243698 4.080519 3.026640 15 H 3.565791 4.329098 3.996617 4.944589 3.613900 16 H 3.043089 3.427751 3.615272 4.294941 3.751067 6 7 8 9 10 6 H 0.000000 7 H 1.828278 0.000000 8 C 2.695661 3.968540 0.000000 9 H 3.748080 5.045596 1.087525 0.000000 10 H 2.151485 3.785048 1.084257 1.825195 0.000000 11 C 2.429652 2.774633 3.019498 3.801874 3.027526 12 H 3.092657 2.813632 3.607521 4.366891 3.843663 13 H 2.380627 2.718297 3.716498 4.546678 3.419537 14 C 2.913754 3.825673 2.255342 2.735025 2.411039 15 H 3.171882 4.427711 2.539199 2.840247 2.341756 16 H 3.820581 4.555719 2.513792 2.667512 3.038490 11 12 13 14 15 11 C 0.000000 12 H 1.084205 0.000000 13 H 1.085254 1.836178 0.000000 14 C 1.386277 2.142249 2.156240 0.000000 15 H 2.139252 3.080904 2.476957 1.086932 0.000000 16 H 2.148396 2.474685 3.077772 1.084254 1.831468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290621 0.753996 0.298337 2 1 0 -1.813177 1.273351 1.100619 3 6 0 -1.361623 -0.651455 0.274071 4 1 0 -1.952880 -1.147344 1.042635 5 6 0 -0.507896 -1.418485 -0.512170 6 1 0 -0.140853 -1.031894 -1.455786 7 1 0 -0.503326 -2.502570 -0.431908 8 6 0 -0.372696 1.463694 -0.463377 9 1 0 -0.270387 2.536312 -0.315948 10 1 0 -0.089790 1.118981 -1.451683 11 6 0 1.530720 -0.757315 0.285953 12 1 0 1.339710 -1.207119 1.253781 13 1 0 1.985215 -1.409024 -0.453294 14 6 0 1.620165 0.621508 0.173642 15 1 0 2.122967 1.052934 -0.688031 16 1 0 1.614224 1.244716 1.060876 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3278982 3.4538489 2.2502037 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7295507236 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.32D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996074 -0.008382 -0.001017 -0.088124 Ang= -10.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543342201 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0104 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 0.001014288 0.001867643 0.001039956 2 1 -0.000042124 0.000110647 0.000043502 3 6 0.002031792 0.006098093 -0.002155809 4 1 0.000280163 0.000156290 0.000125466 5 6 -0.003147459 -0.005650506 0.004810381 6 1 -0.000075890 0.000175407 -0.000747770 7 1 -0.000180086 -0.000757793 -0.000005632 8 6 -0.000575198 -0.002304293 -0.002133609 9 1 -0.000056905 0.000391095 -0.000050119 10 1 0.000290779 -0.000178005 -0.000370598 11 6 -0.002259973 -0.001779572 -0.001537939 12 1 0.001589188 0.000907000 0.000122750 13 1 0.000475754 0.000455354 0.000882365 14 6 0.000361940 0.001343356 -0.000008051 15 1 0.000624551 -0.000213363 0.000759713 16 1 -0.000330820 -0.000621353 -0.000774606 ------------------------------------------------------------------- Cartesian Forces: Max 0.006098093 RMS 0.001754378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007323892 RMS 0.000932647 Search for a saddle point. Step number 22 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 11 14 16 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03718 -0.00572 0.00589 0.00759 0.01141 Eigenvalues --- 0.01574 0.01590 0.01951 0.02240 0.02976 Eigenvalues --- 0.03214 0.03450 0.03941 0.04060 0.04247 Eigenvalues --- 0.04691 0.04744 0.05029 0.05555 0.05814 Eigenvalues --- 0.06177 0.07734 0.08245 0.10876 0.11806 Eigenvalues --- 0.12050 0.13456 0.14899 0.24344 0.38962 Eigenvalues --- 0.39033 0.39199 0.39264 0.39397 0.39448 Eigenvalues --- 0.39548 0.39677 0.39720 0.39827 0.40698 Eigenvalues --- 0.45663 0.59213 Eigenvectors required to have negative eigenvalues: R8 R11 D43 D39 D11 1 -0.60370 -0.60015 0.18746 -0.17377 -0.15633 D9 D14 D41 D6 D37 1 0.14976 -0.12621 0.12331 0.12059 0.09647 RFO step: Lambda0=3.638761758D-06 Lambda=-5.90529663D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08103049 RMS(Int)= 0.00366456 Iteration 2 RMS(Cart)= 0.00433963 RMS(Int)= 0.00098746 Iteration 3 RMS(Cart)= 0.00000450 RMS(Int)= 0.00098745 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05837 -0.00007 0.00000 -0.00089 -0.00089 2.05749 R2 2.65970 -0.00126 0.00000 -0.01076 -0.01033 2.64937 R3 2.62289 -0.00310 0.00000 -0.01488 -0.01463 2.60825 R4 2.05814 -0.00014 0.00000 0.00020 0.00020 2.05834 R5 2.62893 -0.00732 0.00000 -0.04418 -0.04396 2.58497 R6 2.04805 -0.00001 0.00000 -0.00002 -0.00002 2.04803 R7 2.05425 -0.00009 0.00000 0.00057 0.00057 2.05482 R8 4.32169 -0.00041 0.00000 0.05140 0.05105 4.37275 R9 2.05512 -0.00007 0.00000 0.00075 0.00075 2.05587 R10 2.04895 -0.00006 0.00000 -0.00054 -0.00054 2.04841 R11 4.26198 0.00009 0.00000 -0.11788 -0.11782 4.14416 R12 2.04885 0.00005 0.00000 -0.00144 -0.00144 2.04741 R13 2.05083 0.00008 0.00000 0.00066 0.00066 2.05150 R14 2.61968 -0.00062 0.00000 -0.00697 -0.00739 2.61230 R15 2.05400 -0.00007 0.00000 -0.00015 -0.00015 2.05385 R16 2.04894 -0.00012 0.00000 0.00072 0.00072 2.04967 A1 2.05400 0.00028 0.00000 0.00984 0.00947 2.06347 A2 2.06882 0.00001 0.00000 0.00360 0.00335 2.07217 A3 2.13471 -0.00023 0.00000 -0.01042 -0.01004 2.12467 A4 2.05996 0.00002 0.00000 0.00456 0.00366 2.06361 A5 2.12864 0.00032 0.00000 0.01114 0.01114 2.13978 A6 2.07252 -0.00032 0.00000 -0.00429 -0.00500 2.06751 A7 2.09813 0.00027 0.00000 0.03791 0.03813 2.13626 A8 2.10679 -0.00062 0.00000 -0.03686 -0.03687 2.06993 A9 1.76237 0.00087 0.00000 0.01501 0.01284 1.77520 A10 2.00269 0.00006 0.00000 -0.00089 -0.00081 2.00188 A11 1.46946 0.00040 0.00000 0.00768 0.00696 1.47642 A12 1.83258 -0.00049 0.00000 -0.01455 -0.01300 1.81958 A13 2.08533 0.00019 0.00000 -0.01270 -0.01281 2.07252 A14 2.10625 -0.00015 0.00000 0.01159 0.01163 2.11788 A15 1.81155 -0.00007 0.00000 0.00564 0.00377 1.81531 A16 1.99609 0.00001 0.00000 -0.00459 -0.00439 1.99170 A17 1.82026 -0.00021 0.00000 -0.02301 -0.02176 1.79850 A18 1.47885 0.00013 0.00000 0.03367 0.03340 1.51225 A19 1.60535 0.00050 0.00000 -0.03658 -0.03431 1.57104 A20 1.53277 0.00128 0.00000 0.04470 0.04672 1.57949 A21 1.89314 -0.00095 0.00000 -0.00776 -0.01198 1.88117 A22 2.01829 -0.00018 0.00000 -0.00096 -0.00065 2.01764 A23 2.09016 0.00043 0.00000 0.03380 0.03420 2.12436 A24 2.11189 -0.00055 0.00000 -0.03334 -0.03353 2.07836 A25 1.91482 -0.00047 0.00000 0.01998 0.01563 1.93045 A26 1.60743 0.00026 0.00000 -0.02291 -0.02110 1.58632 A27 1.58245 0.00017 0.00000 0.03727 0.03851 1.62096 A28 2.08158 0.00029 0.00000 -0.00985 -0.00979 2.07179 A29 2.10023 -0.00028 0.00000 0.00718 0.00696 2.10718 A30 2.00766 0.00002 0.00000 -0.01422 -0.01433 1.99332 D1 0.02445 -0.00009 0.00000 0.00535 0.00528 0.02972 D2 -2.89001 -0.00013 0.00000 -0.05188 -0.05135 -2.94136 D3 2.92088 0.00018 0.00000 0.02016 0.01926 2.94013 D4 0.00642 0.00015 0.00000 -0.03707 -0.03737 -0.03095 D5 -0.11100 0.00005 0.00000 0.03212 0.03230 -0.07870 D6 -2.77146 -0.00009 0.00000 0.04688 0.04658 -2.72489 D7 1.90520 -0.00016 0.00000 0.00021 0.00085 1.90605 D8 -3.00544 -0.00026 0.00000 0.01638 0.01744 -2.98800 D9 0.61728 -0.00040 0.00000 0.03113 0.03172 0.64900 D10 -0.98924 -0.00047 0.00000 -0.01553 -0.01400 -1.00325 D11 -0.55095 -0.00032 0.00000 -0.04407 -0.04486 -0.59581 D12 3.01980 0.00044 0.00000 -0.04438 -0.04557 2.97423 D13 1.01355 0.00070 0.00000 -0.01912 -0.02098 0.99256 D14 2.81936 -0.00040 0.00000 -0.10283 -0.10270 2.71666 D15 0.10693 0.00036 0.00000 -0.10313 -0.10341 0.00352 D16 -1.89933 0.00062 0.00000 -0.07788 -0.07882 -1.97816 D17 1.16150 0.00010 0.00000 0.16188 0.16192 1.32342 D18 -3.10423 -0.00007 0.00000 0.16276 0.16212 -2.94211 D19 -0.97396 -0.00033 0.00000 0.14246 0.14161 -0.83235 D20 -3.03244 0.00044 0.00000 0.20167 0.20210 -2.83034 D21 -1.01498 0.00027 0.00000 0.20255 0.20229 -0.81269 D22 1.11528 0.00000 0.00000 0.18225 0.18179 1.29707 D23 -1.04101 0.00059 0.00000 0.20254 0.20283 -0.83818 D24 0.97645 0.00042 0.00000 0.20341 0.20302 1.17947 D25 3.10671 0.00016 0.00000 0.18311 0.18252 -2.99395 D26 0.73842 -0.00012 0.00000 0.13515 0.13606 0.87448 D27 2.87108 0.00019 0.00000 0.11951 0.11991 2.99099 D28 -1.40363 0.00022 0.00000 0.10629 0.10624 -1.29739 D29 2.93469 -0.00004 0.00000 0.11223 0.11301 3.04770 D30 -1.21583 0.00027 0.00000 0.09659 0.09685 -1.11898 D31 0.79264 0.00030 0.00000 0.08337 0.08318 0.87582 D32 -1.36172 0.00000 0.00000 0.11524 0.11570 -1.24602 D33 0.77094 0.00031 0.00000 0.09959 0.09955 0.87049 D34 2.77941 0.00034 0.00000 0.08638 0.08588 2.86529 D35 0.13212 -0.00040 0.00000 -0.15396 -0.15408 -0.02196 D36 -1.68657 -0.00056 0.00000 -0.13353 -0.13294 -1.81951 D37 1.92882 -0.00064 0.00000 -0.08965 -0.09007 1.83875 D38 -1.67373 -0.00059 0.00000 -0.11937 -0.11887 -1.79260 D39 2.79076 -0.00076 0.00000 -0.09894 -0.09773 2.69304 D40 0.12296 -0.00083 0.00000 -0.05506 -0.05485 0.06811 D41 1.85748 0.00033 0.00000 -0.11788 -0.11867 1.73881 D42 0.03879 0.00017 0.00000 -0.09745 -0.09753 -0.05874 D43 -2.62901 0.00009 0.00000 -0.05357 -0.05465 -2.68366 Item Value Threshold Converged? Maximum Force 0.007324 0.000450 NO RMS Force 0.000933 0.000300 NO Maximum Displacement 0.272758 0.001800 NO RMS Displacement 0.081242 0.001200 NO Predicted change in Energy=-2.652687D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.735702 1.760372 0.037300 2 1 0 -3.025912 0.794533 0.447622 3 6 0 -2.087612 1.785112 -1.205653 4 1 0 -1.926786 0.839562 -1.721872 5 6 0 -1.482655 2.908349 -1.699153 6 1 0 -1.867094 3.904391 -1.512953 7 1 0 -0.865954 2.818569 -2.590209 8 6 0 -2.771117 2.868231 0.859747 9 1 0 -3.158016 2.757373 1.870484 10 1 0 -2.871488 3.868507 0.454323 11 6 0 0.021105 3.410945 -0.013773 12 1 0 0.662869 2.603395 -0.345205 13 1 0 0.215861 4.379652 -0.463460 14 6 0 -0.657819 3.352794 1.188983 15 1 0 -0.930183 4.283265 1.680190 16 1 0 -0.515347 2.517524 1.866080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088775 0.000000 3 C 1.401986 2.143589 0.000000 4 H 2.144043 2.432450 1.089225 0.000000 5 C 2.429659 3.385041 1.367909 2.116045 0.000000 6 H 2.784705 3.854599 2.152767 3.072521 1.083773 7 H 3.394045 4.241528 2.116005 2.407455 1.087364 8 C 1.380227 2.129552 2.430269 3.390156 2.865260 9 H 2.129067 2.427906 3.399070 4.254286 3.946129 10 H 2.153272 3.077858 2.776782 3.847440 2.736461 11 C 3.213562 4.042624 2.917293 3.650190 2.313958 12 H 3.522397 4.184215 2.995847 3.422372 2.555278 13 H 3.977827 4.918560 3.548024 4.325132 2.564493 14 C 2.860031 3.564011 3.199408 4.049653 3.036316 15 H 3.510552 4.252359 3.988546 4.942300 3.689930 16 H 2.974507 3.359115 3.527604 4.204892 3.714743 6 7 8 9 10 6 H 0.000000 7 H 1.828051 0.000000 8 C 2.742370 3.941359 0.000000 9 H 3.798655 5.015484 1.087920 0.000000 10 H 2.209134 3.793905 1.083972 1.822699 0.000000 11 C 2.460960 2.788513 2.975581 3.752918 2.965733 12 H 3.075213 2.724636 3.648878 4.419518 3.838155 13 H 2.380338 2.851379 3.599626 4.411590 3.261183 14 C 3.011156 3.822435 2.192995 2.658938 2.388726 15 H 3.349255 4.515060 2.462618 2.706991 2.333118 16 H 3.894674 4.480186 2.494835 2.653534 3.060982 11 12 13 14 15 11 C 0.000000 12 H 1.083441 0.000000 13 H 1.085606 1.835453 0.000000 14 C 1.382368 2.158599 2.132679 0.000000 15 H 2.129649 3.076036 2.432682 1.086850 0.000000 16 H 2.149379 2.507060 3.070658 1.084636 1.823317 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242707 0.820099 0.274819 2 1 0 -1.762751 1.396949 1.037859 3 6 0 -1.384630 -0.574637 0.286298 4 1 0 -2.031619 -1.020594 1.040579 5 6 0 -0.603106 -1.401237 -0.473392 6 1 0 -0.243380 -1.119024 -1.455998 7 1 0 -0.657583 -2.473323 -0.300108 8 6 0 -0.273514 1.444985 -0.483606 9 1 0 -0.110104 2.511962 -0.347865 10 1 0 -0.002244 1.076885 -1.466414 11 6 0 1.522035 -0.817379 0.231794 12 1 0 1.370759 -1.373681 1.149120 13 1 0 1.958636 -1.376995 -0.589638 14 6 0 1.605242 0.562461 0.223961 15 1 0 2.155007 1.047722 -0.578237 16 1 0 1.583357 1.124347 1.151453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3854390 3.4872990 2.2672228 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7651372604 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.21D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999727 0.002474 -0.000064 0.023245 Ang= 2.68 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542855338 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0099 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 -0.001772054 -0.004477172 -0.003046327 2 1 0.001233838 -0.000331169 0.000379391 3 6 -0.009860079 -0.010718510 0.001784220 4 1 0.002131488 -0.000775851 0.001845657 5 6 0.010696334 0.009759291 -0.006499436 6 1 0.000214591 -0.000173316 0.002160925 7 1 -0.000729785 0.002197498 -0.001241064 8 6 -0.000230520 0.003472576 0.006956596 9 1 -0.001215529 0.001277017 -0.000112654 10 1 0.000559828 -0.000108599 -0.001315127 11 6 -0.001228472 0.000898414 -0.007251850 12 1 0.000427890 -0.000305667 0.001299244 13 1 0.001344649 -0.000263903 -0.000930570 14 6 -0.002650809 0.000512326 0.006484052 15 1 0.000515948 0.000012208 0.000513647 16 1 0.000562683 -0.000975144 -0.001026701 ------------------------------------------------------------------- Cartesian Forces: Max 0.010718510 RMS 0.003816383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015083128 RMS 0.002047809 Search for a saddle point. Step number 23 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 9 10 12 13 17 18 19 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03662 0.00174 0.00277 0.00788 0.00988 Eigenvalues --- 0.01535 0.01720 0.01952 0.02316 0.02937 Eigenvalues --- 0.03175 0.03449 0.03813 0.04098 0.04291 Eigenvalues --- 0.04704 0.04788 0.05094 0.05564 0.05814 Eigenvalues --- 0.06141 0.07729 0.08263 0.10993 0.11854 Eigenvalues --- 0.12115 0.13513 0.14930 0.24330 0.39021 Eigenvalues --- 0.39148 0.39208 0.39287 0.39405 0.39455 Eigenvalues --- 0.39548 0.39677 0.39720 0.39828 0.41123 Eigenvalues --- 0.45821 0.59359 Eigenvectors required to have negative eigenvalues: R11 R8 D39 D43 D11 1 0.60730 0.59324 0.17742 -0.17184 0.16589 D14 D9 D6 D41 D36 1 0.16090 -0.16000 -0.13594 -0.09770 0.09253 RFO step: Lambda0=1.901832912D-04 Lambda=-2.24821460D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04104300 RMS(Int)= 0.00120255 Iteration 2 RMS(Cart)= 0.00113119 RMS(Int)= 0.00044972 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00044972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05749 0.00011 0.00000 0.00043 0.00043 2.05792 R2 2.64937 0.00243 0.00000 0.00851 0.00863 2.65800 R3 2.60825 0.00712 0.00000 0.00137 0.00158 2.60983 R4 2.05834 0.00011 0.00000 -0.00032 -0.00032 2.05802 R5 2.58497 0.01508 0.00000 0.02246 0.02239 2.60736 R6 2.04803 0.00014 0.00000 0.00062 0.00062 2.04866 R7 2.05482 0.00042 0.00000 0.00004 0.00004 2.05486 R8 4.37275 -0.00166 0.00000 -0.10897 -0.10883 4.26392 R9 2.05587 0.00020 0.00000 -0.00151 -0.00151 2.05436 R10 2.04841 0.00034 0.00000 -0.00033 -0.00033 2.04808 R11 4.14416 0.00081 0.00000 0.16314 0.16292 4.30708 R12 2.04741 0.00008 0.00000 0.00108 0.00108 2.04848 R13 2.05150 0.00039 0.00000 0.00142 0.00142 2.05292 R14 2.61230 0.00678 0.00000 0.00425 0.00413 2.61643 R15 2.05385 0.00011 0.00000 -0.00126 -0.00126 2.05259 R16 2.04967 0.00019 0.00000 -0.00125 -0.00125 2.04842 A1 2.06347 -0.00063 0.00000 -0.00213 -0.00232 2.06115 A2 2.07217 -0.00036 0.00000 0.00123 0.00119 2.07335 A3 2.12467 0.00088 0.00000 0.00021 0.00047 2.12513 A4 2.06361 -0.00050 0.00000 -0.00213 -0.00253 2.06108 A5 2.13978 -0.00015 0.00000 -0.01203 -0.01257 2.12720 A6 2.06751 0.00044 0.00000 0.00558 0.00498 2.07249 A7 2.13626 -0.00085 0.00000 -0.03307 -0.03338 2.10288 A8 2.06993 0.00143 0.00000 0.02412 0.02404 2.09396 A9 1.77520 -0.00142 0.00000 0.01294 0.01276 1.78796 A10 2.00188 -0.00028 0.00000 -0.00521 -0.00540 1.99648 A11 1.47642 -0.00049 0.00000 0.01415 0.01480 1.49122 A12 1.81958 0.00098 0.00000 0.00078 0.00028 1.81985 A13 2.07252 0.00044 0.00000 0.02867 0.02864 2.10116 A14 2.11788 -0.00051 0.00000 -0.01260 -0.01428 2.10359 A15 1.81531 -0.00072 0.00000 -0.04000 -0.03980 1.77551 A16 1.99170 -0.00003 0.00000 0.00735 0.00753 1.99923 A17 1.79850 0.00092 0.00000 0.02581 0.02610 1.82460 A18 1.51225 -0.00004 0.00000 -0.03769 -0.03873 1.47352 A19 1.57104 0.00001 0.00000 0.01752 0.01819 1.58922 A20 1.57949 -0.00094 0.00000 0.02375 0.02310 1.60259 A21 1.88117 0.00177 0.00000 0.02516 0.02515 1.90631 A22 2.01764 -0.00011 0.00000 -0.00936 -0.01015 2.00748 A23 2.12436 -0.00094 0.00000 -0.03263 -0.03336 2.09099 A24 2.07836 0.00070 0.00000 0.01671 0.01568 2.09404 A25 1.93045 0.00056 0.00000 -0.03110 -0.03161 1.89884 A26 1.58632 0.00021 0.00000 -0.00136 -0.00059 1.58573 A27 1.62096 -0.00021 0.00000 -0.03218 -0.03295 1.58801 A28 2.07179 -0.00021 0.00000 0.02919 0.02880 2.10058 A29 2.10718 -0.00046 0.00000 -0.01187 -0.01345 2.09373 A30 1.99332 0.00043 0.00000 0.01653 0.01594 2.00926 D1 0.02972 -0.00032 0.00000 -0.02799 -0.02763 0.00209 D2 -2.94136 0.00112 0.00000 0.03045 0.03065 -2.91071 D3 2.94013 -0.00095 0.00000 -0.03130 -0.03079 2.90934 D4 -0.03095 0.00049 0.00000 0.02715 0.02748 -0.00346 D5 -0.07870 -0.00086 0.00000 -0.03319 -0.03299 -0.11169 D6 -2.72489 -0.00064 0.00000 -0.08914 -0.08874 -2.81362 D7 1.90605 0.00001 0.00000 -0.01453 -0.01456 1.89149 D8 -2.98800 -0.00019 0.00000 -0.02944 -0.02935 -3.01735 D9 0.64900 0.00002 0.00000 -0.08538 -0.08510 0.56390 D10 -1.00325 0.00067 0.00000 -0.01078 -0.01093 -1.01417 D11 -0.59581 0.00059 0.00000 0.01124 0.01154 -0.58426 D12 2.97423 -0.00019 0.00000 0.05031 0.05050 3.02474 D13 0.99256 -0.00109 0.00000 0.02931 0.02941 1.02197 D14 2.71666 0.00212 0.00000 0.07054 0.07090 2.78756 D15 0.00352 0.00135 0.00000 0.10961 0.10986 0.11337 D16 -1.97816 0.00045 0.00000 0.08861 0.08877 -1.88939 D17 1.32342 0.00024 0.00000 -0.04618 -0.04610 1.27732 D18 -2.94211 0.00013 0.00000 -0.05526 -0.05531 -2.99742 D19 -0.83235 0.00087 0.00000 -0.02331 -0.02318 -0.85553 D20 -2.83034 -0.00074 0.00000 -0.07710 -0.07698 -2.90733 D21 -0.81269 -0.00085 0.00000 -0.08618 -0.08619 -0.89888 D22 1.29707 -0.00011 0.00000 -0.05423 -0.05406 1.24301 D23 -0.83818 -0.00113 0.00000 -0.07913 -0.07901 -0.91719 D24 1.17947 -0.00124 0.00000 -0.08822 -0.08822 1.09126 D25 -2.99395 -0.00050 0.00000 -0.05626 -0.05608 -3.05003 D26 0.87448 -0.00002 0.00000 0.01093 0.01173 0.88621 D27 2.99099 -0.00003 0.00000 0.03466 0.03522 3.02621 D28 -1.29739 0.00041 0.00000 0.04985 0.05009 -1.24730 D29 3.04770 0.00057 0.00000 0.03702 0.03740 3.08509 D30 -1.11898 0.00057 0.00000 0.06075 0.06088 -1.05810 D31 0.87582 0.00100 0.00000 0.07594 0.07575 0.95157 D32 -1.24602 0.00057 0.00000 0.03700 0.03671 -1.20931 D33 0.87049 0.00057 0.00000 0.06073 0.06020 0.93068 D34 2.86529 0.00100 0.00000 0.07592 0.07506 2.94035 D35 -0.02196 0.00041 0.00000 0.00408 0.00361 -0.01835 D36 -1.81951 -0.00010 0.00000 0.01100 0.01101 -1.80850 D37 1.83875 0.00030 0.00000 -0.06715 -0.06739 1.77136 D38 -1.79260 -0.00041 0.00000 -0.02073 -0.02065 -1.81325 D39 2.69304 -0.00092 0.00000 -0.01380 -0.01325 2.67978 D40 0.06811 -0.00052 0.00000 -0.09196 -0.09165 -0.02354 D41 1.73881 0.00067 0.00000 0.05619 0.05602 1.79483 D42 -0.05874 0.00016 0.00000 0.06312 0.06343 0.00468 D43 -2.68366 0.00056 0.00000 -0.01504 -0.01498 -2.69864 Item Value Threshold Converged? Maximum Force 0.015083 0.000450 NO RMS Force 0.002048 0.000300 NO Maximum Displacement 0.159021 0.001800 NO RMS Displacement 0.041044 0.001200 NO Predicted change in Energy=-1.234499D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.744641 1.750812 0.044032 2 1 0 -3.006128 0.780366 0.463307 3 6 0 -2.079762 1.779617 -1.195118 4 1 0 -1.858187 0.830167 -1.680393 5 6 0 -1.476470 2.925225 -1.671931 6 1 0 -1.897457 3.900137 -1.453764 7 1 0 -0.878872 2.887077 -2.579579 8 6 0 -2.825399 2.868063 0.851844 9 1 0 -3.242166 2.793727 1.853147 10 1 0 -2.872770 3.859621 0.416891 11 6 0 0.012432 3.403644 -0.045438 12 1 0 0.644611 2.578820 -0.353813 13 1 0 0.252586 4.361126 -0.499010 14 6 0 -0.624788 3.360428 1.183008 15 1 0 -0.890952 4.280120 1.695954 16 1 0 -0.507887 2.493624 1.823311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089005 0.000000 3 C 1.406552 2.146400 0.000000 4 H 2.146399 2.432221 1.089055 0.000000 5 C 2.435577 3.391094 1.379757 2.129565 0.000000 6 H 2.753309 3.825870 2.144000 3.078574 1.084103 7 H 3.414020 4.268795 2.141340 2.449178 1.087384 8 C 1.381061 2.131221 2.435312 3.391274 2.862222 9 H 2.146648 2.457843 3.416361 4.272806 3.944762 10 H 2.145348 3.082491 2.748427 3.821723 2.680658 11 C 3.215790 4.031391 2.887300 3.577020 2.256367 12 H 3.511539 4.150905 2.961203 3.328903 2.521193 13 H 4.011484 4.936306 3.548042 4.280035 2.535190 14 C 2.895152 3.584057 3.204902 4.015290 3.010887 15 H 3.544349 4.271026 4.003009 4.923153 3.677121 16 H 2.953078 3.320553 3.477285 4.106864 3.652553 6 7 8 9 10 6 H 0.000000 7 H 1.825176 0.000000 8 C 2.691111 3.945123 0.000000 9 H 3.737385 5.024235 1.087119 0.000000 10 H 2.110030 3.728311 1.083798 1.826312 0.000000 11 C 2.424368 2.735533 3.024110 3.816940 2.957372 12 H 3.068856 2.714785 3.684866 4.474806 3.821832 13 H 2.397238 2.789586 3.678048 4.494739 3.295183 14 C 2.977169 3.800748 2.279206 2.760598 2.426840 15 H 3.328387 4.496766 2.539392 2.786087 2.395918 16 H 3.827322 4.435975 2.540632 2.750860 3.071910 11 12 13 14 15 11 C 0.000000 12 H 1.084011 0.000000 13 H 1.086358 1.830678 0.000000 14 C 1.384556 2.141052 2.144847 0.000000 15 H 2.148664 3.074722 2.476309 1.086182 0.000000 16 H 2.142682 2.464828 3.075558 1.083975 1.831536 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337373 0.674172 0.291367 2 1 0 -1.897463 1.173337 1.080712 3 6 0 -1.297655 -0.731815 0.294799 4 1 0 -1.830480 -1.257956 1.085567 5 6 0 -0.408777 -1.437616 -0.489720 6 1 0 -0.113797 -1.060270 -1.462282 7 1 0 -0.328843 -2.516862 -0.383689 8 6 0 -0.484939 1.423587 -0.495439 9 1 0 -0.454345 2.505788 -0.396778 10 1 0 -0.150866 1.049425 -1.456176 11 6 0 1.587717 -0.659889 0.217630 12 1 0 1.497603 -1.214007 1.144945 13 1 0 2.111695 -1.179967 -0.579327 14 6 0 1.556840 0.724184 0.237197 15 1 0 2.050756 1.295335 -0.543588 16 1 0 1.420861 1.249435 1.175612 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3566715 3.4710991 2.2681710 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3549596404 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.24D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998281 -0.004832 -0.001286 -0.058399 Ang= -6.72 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543822372 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0102 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 -0.000266681 -0.001175616 -0.000439856 2 1 0.000000499 -0.000057319 -0.000038598 3 6 -0.002005924 -0.002959760 0.000176801 4 1 0.000184024 -0.000139044 0.000300271 5 6 0.001549587 0.002708698 -0.001830275 6 1 0.000394794 0.000263969 0.000086300 7 1 0.000044828 0.000059552 0.000008481 8 6 0.000602604 0.001416100 0.001212369 9 1 -0.000127718 -0.000271819 -0.000016502 10 1 -0.000289204 0.000198435 0.000287307 11 6 0.001161224 -0.000102225 -0.001085803 12 1 0.000194666 -0.000021588 -0.000102959 13 1 -0.000342705 0.000120296 -0.000202126 14 6 -0.001241243 -0.000330200 0.001656313 15 1 -0.000075043 0.000192419 -0.000297666 16 1 0.000216291 0.000098101 0.000285942 ------------------------------------------------------------------- Cartesian Forces: Max 0.002959760 RMS 0.000907070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003776177 RMS 0.000530510 Search for a saddle point. Step number 24 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 10 12 13 17 18 19 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03527 0.00166 0.00666 0.00946 0.01124 Eigenvalues --- 0.01474 0.01800 0.01972 0.02323 0.02940 Eigenvalues --- 0.03179 0.03396 0.03815 0.04121 0.04275 Eigenvalues --- 0.04696 0.04745 0.05088 0.05536 0.05781 Eigenvalues --- 0.06139 0.07713 0.08256 0.10995 0.11841 Eigenvalues --- 0.12012 0.13480 0.14919 0.24287 0.39024 Eigenvalues --- 0.39189 0.39226 0.39347 0.39421 0.39488 Eigenvalues --- 0.39549 0.39678 0.39722 0.39827 0.41625 Eigenvalues --- 0.46025 0.59659 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D43 D11 1 0.61172 0.58887 0.18380 -0.17163 0.16440 D9 D14 D6 D41 R14 1 -0.15612 0.15205 -0.13692 -0.09578 -0.09476 RFO step: Lambda0=5.675749153D-06 Lambda=-1.56105190D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01351295 RMS(Int)= 0.00010808 Iteration 2 RMS(Cart)= 0.00011390 RMS(Int)= 0.00003720 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05792 0.00004 0.00000 0.00018 0.00018 2.05811 R2 2.65800 0.00081 0.00000 0.00142 0.00144 2.65944 R3 2.60983 0.00187 0.00000 0.00382 0.00384 2.61367 R4 2.05802 0.00003 0.00000 0.00005 0.00005 2.05806 R5 2.60736 0.00378 0.00000 0.00647 0.00647 2.61384 R6 2.04866 0.00010 0.00000 -0.00023 -0.00023 2.04843 R7 2.05486 0.00002 0.00000 -0.00022 -0.00022 2.05463 R8 4.26392 0.00026 0.00000 0.03420 0.03424 4.29815 R9 2.05436 0.00005 0.00000 0.00045 0.00045 2.05481 R10 2.04808 0.00008 0.00000 0.00038 0.00038 2.04846 R11 4.30708 -0.00006 0.00000 -0.01605 -0.01609 4.29098 R12 2.04848 0.00016 0.00000 0.00029 0.00029 2.04877 R13 2.05292 0.00011 0.00000 -0.00017 -0.00017 2.05275 R14 2.61643 0.00208 0.00000 0.00254 0.00252 2.61895 R15 2.05259 0.00004 0.00000 0.00022 0.00022 2.05281 R16 2.04842 0.00011 0.00000 0.00043 0.00043 2.04885 A1 2.06115 -0.00021 0.00000 -0.00327 -0.00326 2.05789 A2 2.07335 -0.00006 0.00000 -0.00251 -0.00249 2.07087 A3 2.12513 0.00026 0.00000 0.00549 0.00546 2.13060 A4 2.06108 -0.00012 0.00000 -0.00338 -0.00336 2.05773 A5 2.12720 -0.00020 0.00000 0.00275 0.00269 2.12989 A6 2.07249 0.00025 0.00000 -0.00119 -0.00119 2.07130 A7 2.10288 0.00006 0.00000 0.00310 0.00299 2.10587 A8 2.09396 0.00016 0.00000 0.00077 0.00079 2.09475 A9 1.78796 -0.00016 0.00000 -0.00391 -0.00394 1.78403 A10 1.99648 -0.00009 0.00000 0.00232 0.00231 1.99879 A11 1.49122 -0.00033 0.00000 -0.01563 -0.01558 1.47564 A12 1.81985 0.00017 0.00000 0.00542 0.00541 1.82526 A13 2.10116 -0.00014 0.00000 -0.00673 -0.00673 2.09443 A14 2.10359 0.00007 0.00000 0.00266 0.00257 2.10617 A15 1.77551 0.00016 0.00000 0.01000 0.00997 1.78548 A16 1.99923 -0.00004 0.00000 -0.00153 -0.00154 1.99769 A17 1.82460 0.00013 0.00000 -0.00234 -0.00227 1.82233 A18 1.47352 -0.00003 0.00000 0.00637 0.00632 1.47983 A19 1.58922 0.00007 0.00000 0.00235 0.00239 1.59162 A20 1.60259 -0.00042 0.00000 -0.01918 -0.01918 1.58341 A21 1.90631 0.00026 0.00000 -0.00086 -0.00092 1.90539 A22 2.00748 0.00001 0.00000 0.00163 0.00158 2.00906 A23 2.09099 -0.00009 0.00000 0.00515 0.00510 2.09610 A24 2.09404 0.00011 0.00000 0.00103 0.00096 2.09500 A25 1.89884 0.00018 0.00000 0.00527 0.00514 1.90398 A26 1.58573 -0.00011 0.00000 0.00052 0.00060 1.58633 A27 1.58801 0.00006 0.00000 0.00512 0.00516 1.59316 A28 2.10058 -0.00004 0.00000 -0.00624 -0.00624 2.09435 A29 2.09373 -0.00007 0.00000 0.00092 0.00089 2.09462 A30 2.00926 0.00006 0.00000 0.00081 0.00078 2.01005 D1 0.00209 -0.00012 0.00000 -0.00240 -0.00236 -0.00026 D2 -2.91071 0.00017 0.00000 0.00695 0.00700 -2.90371 D3 2.90934 -0.00019 0.00000 -0.00420 -0.00416 2.90519 D4 -0.00346 0.00010 0.00000 0.00515 0.00520 0.00174 D5 -0.11169 -0.00013 0.00000 -0.00126 -0.00123 -0.11292 D6 -2.81362 0.00015 0.00000 0.01384 0.01386 -2.79977 D7 1.89149 0.00008 0.00000 -0.00015 -0.00011 1.89138 D8 -3.01735 -0.00004 0.00000 0.00064 0.00067 -3.01668 D9 0.56390 0.00024 0.00000 0.01574 0.01576 0.57965 D10 -1.01417 0.00017 0.00000 0.00176 0.00179 -1.01238 D11 -0.58426 0.00003 0.00000 0.00600 0.00603 -0.57824 D12 3.02474 -0.00028 0.00000 -0.00976 -0.00975 3.01498 D13 1.02197 -0.00045 0.00000 -0.01411 -0.01408 1.00789 D14 2.78756 0.00036 0.00000 0.01568 0.01572 2.80328 D15 0.11337 0.00006 0.00000 -0.00007 -0.00006 0.11331 D16 -1.88939 -0.00011 0.00000 -0.00443 -0.00439 -1.89378 D17 1.27732 0.00019 0.00000 -0.00112 -0.00113 1.27619 D18 -2.99742 0.00019 0.00000 -0.00006 -0.00009 -2.99751 D19 -0.85553 0.00020 0.00000 -0.00750 -0.00747 -0.86299 D20 -2.90733 0.00018 0.00000 -0.00135 -0.00132 -2.90865 D21 -0.89888 0.00018 0.00000 -0.00029 -0.00028 -0.89916 D22 1.24301 0.00018 0.00000 -0.00773 -0.00766 1.23536 D23 -0.91719 0.00001 0.00000 -0.00261 -0.00261 -0.91980 D24 1.09126 0.00001 0.00000 -0.00156 -0.00157 1.08969 D25 -3.05003 0.00002 0.00000 -0.00900 -0.00895 -3.05898 D26 0.88621 -0.00012 0.00000 -0.02336 -0.02335 0.86286 D27 3.02621 -0.00017 0.00000 -0.02866 -0.02865 2.99756 D28 -1.24730 -0.00011 0.00000 -0.02771 -0.02771 -1.27502 D29 3.08509 -0.00014 0.00000 -0.02725 -0.02724 3.05785 D30 -1.05810 -0.00019 0.00000 -0.03255 -0.03254 -1.09064 D31 0.95157 -0.00013 0.00000 -0.03160 -0.03160 0.91997 D32 -1.20931 -0.00019 0.00000 -0.02732 -0.02734 -1.23665 D33 0.93068 -0.00024 0.00000 -0.03262 -0.03263 0.89805 D34 2.94035 -0.00018 0.00000 -0.03167 -0.03170 2.90866 D35 -0.01835 0.00016 0.00000 0.01878 0.01879 0.00044 D36 -1.80850 0.00019 0.00000 0.01756 0.01759 -1.79090 D37 1.77136 0.00032 0.00000 0.02913 0.02912 1.80048 D38 -1.81325 -0.00006 0.00000 0.01390 0.01392 -1.79934 D39 2.67978 -0.00003 0.00000 0.01268 0.01271 2.69250 D40 -0.02354 0.00010 0.00000 0.02424 0.02424 0.00070 D41 1.79483 -0.00014 0.00000 -0.00543 -0.00544 1.78939 D42 0.00468 -0.00011 0.00000 -0.00665 -0.00664 -0.00195 D43 -2.69864 0.00002 0.00000 0.00492 0.00489 -2.69375 Item Value Threshold Converged? Maximum Force 0.003776 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.041629 0.001800 NO RMS Displacement 0.013496 0.001200 NO Predicted change in Energy=-7.631267D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.744475 1.751065 0.039536 2 1 0 -3.003427 0.778359 0.455386 3 6 0 -2.088989 1.781844 -1.205422 4 1 0 -1.872928 0.831361 -1.691217 5 6 0 -1.477358 2.926239 -1.684445 6 1 0 -1.881401 3.905835 -1.456060 7 1 0 -0.880531 2.884717 -2.592311 8 6 0 -2.818527 2.863333 0.858268 9 1 0 -3.229573 2.773986 1.860968 10 1 0 -2.882083 3.858915 0.434206 11 6 0 0.018256 3.398190 -0.037121 12 1 0 0.647713 2.569018 -0.339891 13 1 0 0.253472 4.350149 -0.504488 14 6 0 -0.629301 3.368039 1.187810 15 1 0 -0.900278 4.296749 1.681888 16 1 0 -0.506419 2.514778 1.845340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089103 0.000000 3 C 1.407313 2.145102 0.000000 4 H 2.144984 2.426673 1.089080 0.000000 5 C 2.441051 3.394283 1.383183 2.131909 0.000000 6 H 2.761293 3.833233 2.148779 3.083466 1.083983 7 H 3.418490 4.269882 2.144798 2.452161 1.087266 8 C 1.383093 2.131576 2.441447 3.394546 2.875428 9 H 2.144598 2.451394 3.418776 4.269929 3.957701 10 H 2.148891 3.083018 2.762536 3.834305 2.707733 11 C 3.217387 4.029472 2.901376 3.591827 2.274484 12 H 3.509979 4.143639 2.976293 3.346514 2.539952 13 H 4.004857 4.928126 3.546071 4.279225 2.532902 14 C 2.899499 3.588783 3.220910 4.033625 3.027249 15 H 3.546673 4.278623 4.009282 4.932829 3.680152 16 H 2.975412 3.343975 3.514095 4.148309 3.683939 6 7 8 9 10 6 H 0.000000 7 H 1.826333 0.000000 8 C 2.705759 3.957624 0.000000 9 H 3.755173 5.036065 1.087358 0.000000 10 H 2.139315 3.757004 1.083998 1.825779 0.000000 11 C 2.424827 2.756894 3.022438 3.813235 2.974287 12 H 3.070721 2.740180 3.679270 4.463086 3.836993 13 H 2.379199 2.791497 3.674902 4.495694 3.309707 14 C 2.974395 3.819166 2.270691 2.750900 2.425676 15 H 3.310911 4.501444 2.532333 2.788636 2.382427 16 H 3.837298 4.468731 2.538039 2.735507 3.072748 11 12 13 14 15 11 C 0.000000 12 H 1.084164 0.000000 13 H 1.086270 1.831651 0.000000 14 C 1.385891 2.145477 2.146555 0.000000 15 H 2.146184 3.077162 2.472696 1.086299 0.000000 16 H 2.144612 2.471881 3.076964 1.084205 1.832284 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316888 0.712375 0.289851 2 1 0 -1.861362 1.226552 1.080619 3 6 0 -1.328624 -0.694889 0.289597 4 1 0 -1.881424 -1.200038 1.080377 5 6 0 -0.458050 -1.435704 -0.489178 6 1 0 -0.133380 -1.069419 -1.456361 7 1 0 -0.413695 -2.516338 -0.377779 8 6 0 -0.435867 1.439638 -0.489788 9 1 0 -0.375244 2.519581 -0.378444 10 1 0 -0.119658 1.069851 -1.458458 11 6 0 1.572084 -0.702393 0.227821 12 1 0 1.463837 -1.244568 1.160421 13 1 0 2.066786 -1.250219 -0.569135 14 6 0 1.581779 0.683463 0.226689 15 1 0 2.085840 1.222403 -0.570501 16 1 0 1.481687 1.227249 1.159308 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3391045 3.4575208 2.2545956 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9597365905 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 0.001104 -0.000021 0.015118 Ang= 1.74 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543894911 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0103 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 -0.000190400 -0.000022304 -0.000124491 2 1 0.000065814 -0.000009224 0.000006496 3 6 0.000086866 0.000168727 0.000135727 4 1 0.000025758 0.000001267 -0.000003878 5 6 -0.000172247 -0.000155145 0.000169126 6 1 -0.000001813 0.000019203 -0.000022925 7 1 0.000030389 0.000036179 -0.000008057 8 6 -0.000063315 -0.000054972 0.000042825 9 1 -0.000001965 -0.000006744 -0.000028044 10 1 0.000093303 0.000044949 -0.000046527 11 6 0.000177553 0.000070344 -0.000170389 12 1 -0.000014414 -0.000049962 0.000076324 13 1 -0.000023799 0.000054609 0.000067822 14 6 0.000028242 -0.000128308 -0.000092491 15 1 -0.000053968 -0.000004585 -0.000038632 16 1 0.000013997 0.000035966 0.000037113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190400 RMS 0.000083572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159788 RMS 0.000046650 Search for a saddle point. Step number 25 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 10 12 13 16 17 18 19 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03529 0.00123 0.00734 0.00960 0.01140 Eigenvalues --- 0.01566 0.01848 0.02076 0.02338 0.02943 Eigenvalues --- 0.03191 0.03394 0.03869 0.04178 0.04278 Eigenvalues --- 0.04710 0.04820 0.05075 0.05549 0.05787 Eigenvalues --- 0.06156 0.07714 0.08257 0.10997 0.11859 Eigenvalues --- 0.12022 0.13538 0.14935 0.24309 0.39024 Eigenvalues --- 0.39189 0.39227 0.39347 0.39423 0.39481 Eigenvalues --- 0.39549 0.39678 0.39722 0.39828 0.41558 Eigenvalues --- 0.46099 0.59700 Eigenvectors required to have negative eigenvalues: R11 R8 D39 D43 D9 1 0.60308 0.59949 0.18330 -0.16953 -0.16088 D11 D14 D6 R14 D36 1 0.15604 0.14706 -0.13857 -0.09755 0.09692 RFO step: Lambda0=2.175285737D-08 Lambda=-4.10897135D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00251129 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05811 0.00000 0.00000 -0.00001 -0.00001 2.05809 R2 2.65944 -0.00013 0.00000 -0.00032 -0.00032 2.65912 R3 2.61367 -0.00005 0.00000 -0.00005 -0.00005 2.61362 R4 2.05806 0.00001 0.00000 0.00002 0.00002 2.05808 R5 2.61384 -0.00015 0.00000 -0.00026 -0.00026 2.61358 R6 2.04843 0.00001 0.00000 0.00009 0.00009 2.04852 R7 2.05463 0.00002 0.00000 0.00007 0.00007 2.05471 R8 4.29815 -0.00002 0.00000 -0.00716 -0.00716 4.29099 R9 2.05481 -0.00002 0.00000 -0.00011 -0.00011 2.05470 R10 2.04846 0.00005 0.00000 0.00010 0.00010 2.04856 R11 4.29098 0.00004 0.00000 0.00519 0.00519 4.29618 R12 2.04877 0.00001 0.00000 0.00006 0.00006 2.04883 R13 2.05275 0.00001 0.00000 0.00000 0.00000 2.05275 R14 2.61895 -0.00003 0.00000 0.00029 0.00029 2.61925 R15 2.05281 -0.00001 0.00000 -0.00002 -0.00002 2.05279 R16 2.04885 -0.00001 0.00000 -0.00004 -0.00004 2.04881 A1 2.05789 0.00004 0.00000 0.00000 0.00000 2.05788 A2 2.07087 0.00006 0.00000 0.00040 0.00040 2.07126 A3 2.13060 -0.00011 0.00000 -0.00097 -0.00097 2.12962 A4 2.05773 0.00000 0.00000 0.00047 0.00047 2.05820 A5 2.12989 0.00006 0.00000 -0.00016 -0.00016 2.12974 A6 2.07130 -0.00005 0.00000 -0.00012 -0.00012 2.07118 A7 2.10587 0.00000 0.00000 0.00002 0.00002 2.10588 A8 2.09475 0.00001 0.00000 0.00017 0.00017 2.09493 A9 1.78403 0.00008 0.00000 0.00141 0.00141 1.78544 A10 1.99879 -0.00002 0.00000 -0.00090 -0.00090 1.99789 A11 1.47564 0.00002 0.00000 0.00229 0.00230 1.47794 A12 1.82526 -0.00010 0.00000 -0.00210 -0.00211 1.82316 A13 2.09443 -0.00002 0.00000 0.00018 0.00018 2.09461 A14 2.10617 0.00000 0.00000 -0.00007 -0.00007 2.10609 A15 1.78548 0.00003 0.00000 -0.00025 -0.00025 1.78522 A16 1.99769 0.00003 0.00000 0.00079 0.00079 1.99849 A17 1.82233 0.00001 0.00000 0.00130 0.00130 1.82363 A18 1.47983 -0.00007 0.00000 -0.00325 -0.00325 1.47658 A19 1.59162 0.00010 0.00000 0.00362 0.00362 1.59524 A20 1.58341 0.00008 0.00000 0.00078 0.00078 1.58419 A21 1.90539 -0.00016 0.00000 -0.00172 -0.00172 1.90367 A22 2.00906 0.00005 0.00000 0.00162 0.00161 2.01067 A23 2.09610 -0.00003 0.00000 -0.00124 -0.00124 2.09486 A24 2.09500 -0.00002 0.00000 -0.00131 -0.00131 2.09369 A25 1.90398 0.00008 0.00000 0.00108 0.00107 1.90505 A26 1.58633 -0.00006 0.00000 -0.00238 -0.00238 1.58395 A27 1.59316 -0.00002 0.00000 -0.00064 -0.00064 1.59252 A28 2.09435 -0.00003 0.00000 -0.00044 -0.00044 2.09391 A29 2.09462 0.00003 0.00000 0.00166 0.00166 2.09628 A30 2.01005 0.00000 0.00000 -0.00048 -0.00049 2.00956 D1 -0.00026 0.00003 0.00000 0.00141 0.00141 0.00114 D2 -2.90371 0.00001 0.00000 0.00049 0.00049 -2.90323 D3 2.90519 -0.00001 0.00000 -0.00133 -0.00133 2.90386 D4 0.00174 -0.00004 0.00000 -0.00225 -0.00225 -0.00051 D5 -0.11292 -0.00003 0.00000 -0.00060 -0.00060 -0.11352 D6 -2.79977 -0.00007 0.00000 -0.00309 -0.00309 -2.80285 D7 1.89138 0.00000 0.00000 0.00094 0.00094 1.89232 D8 -3.01668 0.00002 0.00000 0.00221 0.00221 -3.01447 D9 0.57965 -0.00002 0.00000 -0.00027 -0.00027 0.57938 D10 -1.01238 0.00005 0.00000 0.00375 0.00375 -1.00863 D11 -0.57824 0.00001 0.00000 0.00077 0.00077 -0.57746 D12 3.01498 0.00004 0.00000 0.00281 0.00281 3.01779 D13 1.00789 0.00009 0.00000 0.00434 0.00434 1.01223 D14 2.80328 -0.00002 0.00000 -0.00023 -0.00023 2.80305 D15 0.11331 0.00001 0.00000 0.00181 0.00181 0.11512 D16 -1.89378 0.00006 0.00000 0.00333 0.00333 -1.89044 D17 1.27619 -0.00003 0.00000 -0.00400 -0.00400 1.27218 D18 -2.99751 0.00003 0.00000 -0.00227 -0.00227 -2.99978 D19 -0.86299 0.00000 0.00000 -0.00377 -0.00377 -0.86676 D20 -2.90865 -0.00002 0.00000 -0.00351 -0.00351 -2.91216 D21 -0.89916 0.00004 0.00000 -0.00179 -0.00178 -0.90094 D22 1.23536 0.00001 0.00000 -0.00328 -0.00328 1.23208 D23 -0.91980 -0.00003 0.00000 -0.00391 -0.00392 -0.92372 D24 1.08969 0.00002 0.00000 -0.00219 -0.00219 1.08750 D25 -3.05898 -0.00001 0.00000 -0.00368 -0.00368 -3.06266 D26 0.86286 0.00003 0.00000 -0.00277 -0.00277 0.86009 D27 2.99756 -0.00001 0.00000 -0.00399 -0.00400 2.99357 D28 -1.27502 -0.00001 0.00000 -0.00457 -0.00457 -1.27959 D29 3.05785 0.00004 0.00000 -0.00210 -0.00210 3.05575 D30 -1.09064 -0.00001 0.00000 -0.00332 -0.00332 -1.09396 D31 0.91997 -0.00001 0.00000 -0.00390 -0.00390 0.91607 D32 -1.23665 0.00005 0.00000 -0.00205 -0.00205 -1.23870 D33 0.89805 0.00000 0.00000 -0.00327 -0.00327 0.89478 D34 2.90866 0.00000 0.00000 -0.00385 -0.00385 2.90481 D35 0.00044 -0.00001 0.00000 0.00299 0.00299 0.00343 D36 -1.79090 0.00003 0.00000 0.00547 0.00547 -1.78544 D37 1.80048 0.00004 0.00000 0.00372 0.00372 1.80420 D38 -1.79934 -0.00002 0.00000 0.00022 0.00022 -1.79912 D39 2.69250 0.00002 0.00000 0.00269 0.00269 2.69519 D40 0.00070 0.00003 0.00000 0.00095 0.00095 0.00165 D41 1.78939 -0.00003 0.00000 0.00218 0.00218 1.79158 D42 -0.00195 0.00001 0.00000 0.00466 0.00466 0.00271 D43 -2.69375 0.00002 0.00000 0.00292 0.00292 -2.69084 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.010572 0.001800 NO RMS Displacement 0.002512 0.001200 NO Predicted change in Energy=-2.042951D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.746445 1.750255 0.039162 2 1 0 -3.004826 0.777078 0.454244 3 6 0 -2.088510 1.782285 -1.204284 4 1 0 -1.871030 0.832527 -1.690881 5 6 0 -1.477202 2.927527 -1.681294 6 1 0 -1.882404 3.906619 -1.452579 7 1 0 -0.880520 2.887938 -2.589387 8 6 0 -2.820383 2.862046 0.858506 9 1 0 -3.231350 2.772362 1.861143 10 1 0 -2.881566 3.858036 0.434920 11 6 0 0.019551 3.396543 -0.039401 12 1 0 0.648933 2.566240 -0.339324 13 1 0 0.255793 4.348361 -0.506532 14 6 0 -0.628359 3.368591 1.185569 15 1 0 -0.901625 4.298397 1.676293 16 1 0 -0.505908 2.517769 1.846295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089095 0.000000 3 C 1.407147 2.144946 0.000000 4 H 2.145139 2.426958 1.089088 0.000000 5 C 2.440679 3.393904 1.383045 2.131716 0.000000 6 H 2.760754 3.832732 2.148703 3.083335 1.084030 7 H 3.418373 4.269906 2.144812 2.452170 1.087304 8 C 1.383066 2.131793 2.440619 3.394052 2.873849 9 H 2.144633 2.451905 3.418066 4.269695 3.956004 10 H 2.148866 3.083484 2.761280 3.833264 2.704893 11 C 3.219809 4.031394 2.899431 3.588294 2.270696 12 H 3.512503 4.144974 2.975960 3.344052 2.540052 13 H 4.007664 4.930395 3.545048 4.276348 2.530239 14 C 2.901646 3.591431 3.218665 4.031106 3.022247 15 H 3.546348 4.279784 4.004652 4.928474 3.672052 16 H 2.979062 3.348493 3.514484 4.149121 3.681738 6 7 8 9 10 6 H 0.000000 7 H 1.825874 0.000000 8 C 2.704080 3.956224 0.000000 9 H 3.753258 5.034578 1.087298 0.000000 10 H 2.136197 3.753893 1.084050 1.826238 0.000000 11 C 2.423774 2.751588 3.026078 3.817070 2.975640 12 H 3.073047 2.739617 3.682180 4.465550 3.838308 13 H 2.379502 2.786096 3.679038 4.499980 3.312065 14 C 2.970173 3.813779 2.273439 2.754532 2.424864 15 H 3.302311 4.492869 2.532491 2.791159 2.378043 16 H 3.834868 4.466837 2.539891 2.737347 3.071163 11 12 13 14 15 11 C 0.000000 12 H 1.084194 0.000000 13 H 1.086269 1.832614 0.000000 14 C 1.386045 2.144888 2.145899 0.000000 15 H 2.146046 3.076899 2.471202 1.086288 0.000000 16 H 2.145740 2.472436 3.076858 1.084183 1.831974 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.326579 0.698032 0.290064 2 1 0 -1.876777 1.204649 1.081738 3 6 0 -1.319519 -0.709097 0.289381 4 1 0 -1.865412 -1.222281 1.079796 5 6 0 -0.439826 -1.437727 -0.490395 6 1 0 -0.120402 -1.066370 -1.457444 7 1 0 -0.382557 -2.518044 -0.381463 8 6 0 -0.453768 1.436087 -0.488619 9 1 0 -0.405330 2.516480 -0.376268 10 1 0 -0.131426 1.069798 -1.456654 11 6 0 1.579193 -0.687563 0.228546 12 1 0 1.477613 -1.228943 1.162391 13 1 0 2.080638 -1.229579 -0.568167 14 6 0 1.574367 0.698472 0.226307 15 1 0 2.069819 1.241593 -0.573423 16 1 0 1.470626 1.243479 1.157788 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3414990 3.4574891 2.2553478 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9831882315 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000380 -0.000005 -0.005502 Ang= -0.63 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543895717 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0103 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 0.000142437 0.000020709 0.000039401 2 1 -0.000014917 0.000007632 0.000006054 3 6 -0.000104292 -0.000014250 -0.000085495 4 1 -0.000001479 -0.000001453 0.000010530 5 6 0.000050382 0.000036542 -0.000043000 6 1 -0.000029901 -0.000008491 -0.000025594 7 1 0.000017781 -0.000021473 0.000004445 8 6 0.000019469 -0.000019211 0.000004895 9 1 -0.000021312 0.000038773 -0.000000195 10 1 -0.000012846 -0.000026862 0.000009947 11 6 -0.000144591 -0.000064188 0.000124486 12 1 0.000040462 0.000039645 -0.000036258 13 1 0.000029256 -0.000030095 -0.000038339 14 6 -0.000040477 0.000074372 0.000074507 15 1 0.000046926 0.000010218 0.000018786 16 1 0.000023101 -0.000041867 -0.000064173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144591 RMS 0.000050623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090610 RMS 0.000025714 Search for a saddle point. Step number 26 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 10 12 13 16 17 18 19 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03492 -0.00011 0.00714 0.00986 0.01160 Eigenvalues --- 0.01571 0.01868 0.02260 0.02341 0.02945 Eigenvalues --- 0.03349 0.03435 0.03910 0.04266 0.04316 Eigenvalues --- 0.04722 0.04938 0.05143 0.05561 0.05802 Eigenvalues --- 0.06166 0.07714 0.08258 0.11081 0.11865 Eigenvalues --- 0.12083 0.13646 0.14986 0.24315 0.39025 Eigenvalues --- 0.39190 0.39231 0.39348 0.39427 0.39479 Eigenvalues --- 0.39550 0.39678 0.39722 0.39831 0.41546 Eigenvalues --- 0.46184 0.59723 Eigenvectors required to have negative eigenvalues: R11 R8 D39 D43 D9 1 -0.60193 -0.60062 -0.18063 0.17144 0.16524 D11 D14 D6 R14 D36 1 -0.15362 -0.14560 0.13943 0.09792 -0.09514 RFO step: Lambda0=1.922839849D-09 Lambda=-1.06731869D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08196665 RMS(Int)= 0.00366933 Iteration 2 RMS(Cart)= 0.00453839 RMS(Int)= 0.00131618 Iteration 3 RMS(Cart)= 0.00000593 RMS(Int)= 0.00131617 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00131617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05809 0.00000 0.00000 -0.00058 -0.00058 2.05751 R2 2.65912 0.00003 0.00000 0.00002 0.00030 2.65942 R3 2.61362 0.00001 0.00000 0.00705 0.00737 2.62098 R4 2.05808 0.00000 0.00000 0.00031 0.00031 2.05839 R5 2.61358 0.00002 0.00000 -0.00366 -0.00369 2.60989 R6 2.04852 0.00000 0.00000 -0.00077 -0.00077 2.04775 R7 2.05471 0.00001 0.00000 -0.00101 -0.00101 2.05370 R8 4.29099 0.00003 0.00000 0.09502 0.09496 4.38595 R9 2.05470 0.00000 0.00000 0.00083 0.00083 2.05553 R10 2.04856 -0.00003 0.00000 0.00174 0.00174 2.05030 R11 4.29618 -0.00002 0.00000 -0.10354 -0.10369 4.19249 R12 2.04883 0.00000 0.00000 -0.00223 -0.00223 2.04660 R13 2.05275 0.00000 0.00000 -0.00038 -0.00038 2.05237 R14 2.61925 -0.00002 0.00000 0.00066 0.00041 2.61966 R15 2.05279 0.00001 0.00000 0.00017 0.00017 2.05296 R16 2.04881 0.00000 0.00000 0.00121 0.00121 2.05002 A1 2.05788 -0.00002 0.00000 0.00461 0.00397 2.06186 A2 2.07126 -0.00005 0.00000 0.00955 0.00929 2.08056 A3 2.12962 0.00007 0.00000 -0.01747 -0.01698 2.11264 A4 2.05820 -0.00001 0.00000 0.00297 0.00239 2.06059 A5 2.12974 -0.00002 0.00000 0.00596 0.00625 2.13598 A6 2.07118 0.00002 0.00000 -0.00304 -0.00334 2.06784 A7 2.10588 -0.00001 0.00000 0.01442 0.01453 2.12041 A8 2.09493 0.00001 0.00000 0.00327 0.00297 2.09790 A9 1.78544 -0.00006 0.00000 0.00939 0.00706 1.79249 A10 1.99789 0.00000 0.00000 -0.00205 -0.00234 1.99554 A11 1.47794 0.00003 0.00000 -0.05415 -0.05439 1.42354 A12 1.82316 0.00003 0.00000 0.00598 0.00811 1.83127 A13 2.09461 0.00002 0.00000 -0.00320 -0.00353 2.09107 A14 2.10609 -0.00001 0.00000 -0.00536 -0.00491 2.10118 A15 1.78522 -0.00003 0.00000 -0.00415 -0.00684 1.77839 A16 1.99849 -0.00002 0.00000 -0.00281 -0.00294 1.99555 A17 1.82363 0.00000 0.00000 -0.01129 -0.00895 1.81468 A18 1.47658 0.00003 0.00000 0.04415 0.04381 1.52039 A19 1.59524 -0.00005 0.00000 -0.05106 -0.04908 1.54616 A20 1.58419 -0.00004 0.00000 0.04449 0.04634 1.63054 A21 1.90367 0.00009 0.00000 -0.02769 -0.03295 1.87072 A22 2.01067 -0.00004 0.00000 0.02229 0.02264 2.03331 A23 2.09486 0.00001 0.00000 0.00229 0.00141 2.09627 A24 2.09369 0.00002 0.00000 -0.00771 -0.00755 2.08614 A25 1.90505 -0.00005 0.00000 0.02289 0.01712 1.92216 A26 1.58395 0.00004 0.00000 -0.03230 -0.02951 1.55444 A27 1.59252 0.00003 0.00000 0.04014 0.04156 1.63408 A28 2.09391 0.00001 0.00000 0.00152 0.00133 2.09524 A29 2.09628 -0.00004 0.00000 0.00519 0.00532 2.10160 A30 2.00956 0.00002 0.00000 -0.02191 -0.02190 1.98766 D1 0.00114 -0.00003 0.00000 0.00212 0.00218 0.00333 D2 -2.90323 0.00000 0.00000 -0.02601 -0.02477 -2.92800 D3 2.90386 -0.00001 0.00000 -0.01236 -0.01357 2.89029 D4 -0.00051 0.00001 0.00000 -0.04049 -0.04052 -0.04103 D5 -0.11352 0.00000 0.00000 -0.02066 -0.02020 -0.13371 D6 -2.80285 0.00001 0.00000 0.00900 0.00848 -2.79437 D7 1.89232 -0.00001 0.00000 -0.03960 -0.03818 1.85415 D8 -3.01447 -0.00003 0.00000 -0.00539 -0.00353 -3.01800 D9 0.57938 -0.00001 0.00000 0.02427 0.02514 0.60452 D10 -1.00863 -0.00003 0.00000 -0.02433 -0.02151 -1.03014 D11 -0.57746 -0.00004 0.00000 0.04125 0.04051 -0.53696 D12 3.01779 -0.00004 0.00000 0.00213 0.00041 3.01820 D13 1.01223 -0.00004 0.00000 -0.01401 -0.01670 0.99553 D14 2.80305 -0.00001 0.00000 0.01212 0.01269 2.81574 D15 0.11512 -0.00001 0.00000 -0.02700 -0.02741 0.08771 D16 -1.89044 -0.00001 0.00000 -0.04314 -0.04452 -1.93496 D17 1.27218 0.00002 0.00000 0.12886 0.12926 1.40144 D18 -2.99978 -0.00002 0.00000 0.15130 0.15075 -2.84904 D19 -0.86676 0.00000 0.00000 0.15503 0.15336 -0.71340 D20 -2.91216 0.00002 0.00000 0.13308 0.13394 -2.77822 D21 -0.90094 -0.00002 0.00000 0.15552 0.15543 -0.74551 D22 1.23208 0.00000 0.00000 0.15925 0.15805 1.39013 D23 -0.92372 0.00003 0.00000 0.11799 0.11868 -0.80504 D24 1.08750 -0.00001 0.00000 0.14044 0.14017 1.22766 D25 -3.06266 0.00001 0.00000 0.14417 0.14278 -2.91988 D26 0.86009 -0.00002 0.00000 0.16874 0.17017 1.03026 D27 2.99357 0.00000 0.00000 0.16223 0.16301 -3.12660 D28 -1.27959 0.00002 0.00000 0.14032 0.14046 -1.13913 D29 3.05575 -0.00001 0.00000 0.15801 0.15906 -3.06838 D30 -1.09396 0.00001 0.00000 0.15150 0.15190 -0.94206 D31 0.91607 0.00003 0.00000 0.12959 0.12934 1.04541 D32 -1.23870 -0.00002 0.00000 0.16561 0.16647 -1.07223 D33 0.89478 0.00000 0.00000 0.15910 0.15931 1.05409 D34 2.90481 0.00003 0.00000 0.13719 0.13675 3.04156 D35 0.00343 0.00000 0.00000 -0.17658 -0.17581 -0.17238 D36 -1.78544 -0.00002 0.00000 -0.15218 -0.15087 -1.93631 D37 1.80420 -0.00001 0.00000 -0.10810 -0.10812 1.69608 D38 -1.79912 -0.00001 0.00000 -0.09490 -0.09413 -1.89325 D39 2.69519 -0.00003 0.00000 -0.07050 -0.06919 2.62600 D40 0.00165 -0.00002 0.00000 -0.02642 -0.02644 -0.02479 D41 1.79158 0.00002 0.00000 -0.14312 -0.14360 1.64798 D42 0.00271 -0.00001 0.00000 -0.11872 -0.11866 -0.11595 D43 -2.69084 0.00000 0.00000 -0.07464 -0.07591 -2.76675 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.267096 0.001800 NO RMS Displacement 0.082037 0.001200 NO Predicted change in Energy=-4.346539D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.758685 1.767197 0.054888 2 1 0 -3.038195 0.811885 0.496151 3 6 0 -2.088833 1.755902 -1.182722 4 1 0 -1.882896 0.791423 -1.645155 5 6 0 -1.477818 2.879739 -1.703369 6 1 0 -1.854363 3.874969 -1.498520 7 1 0 -0.873742 2.805998 -2.603773 8 6 0 -2.794069 2.910931 0.838655 9 1 0 -3.215960 2.867221 1.840290 10 1 0 -2.839531 3.891616 0.376756 11 6 0 0.015896 3.470857 -0.028203 12 1 0 0.689986 2.707581 -0.396900 13 1 0 0.158804 4.473779 -0.419695 14 6 0 -0.636494 3.296565 1.182473 15 1 0 -0.905054 4.159796 1.784906 16 1 0 -0.494897 2.387118 1.756666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088788 0.000000 3 C 1.407305 2.147341 0.000000 4 H 2.146925 2.433172 1.089254 0.000000 5 C 2.443325 3.398335 1.381094 2.128037 0.000000 6 H 2.770123 3.842220 2.155262 3.087163 1.083620 7 H 3.420613 4.274444 2.144419 2.448643 1.086771 8 C 1.386964 2.140770 2.432573 3.389964 2.862756 9 H 2.146349 2.462258 3.412338 4.270167 3.947001 10 H 2.150184 3.088441 2.748962 3.822888 2.684227 11 C 3.256941 4.083203 2.950232 3.660507 2.320944 12 H 3.603023 4.276745 3.040567 3.442315 2.536902 13 H 4.007812 4.946619 3.608453 4.385206 2.620556 14 C 2.848528 3.523186 3.174441 3.978031 3.034741 15 H 3.486179 4.173690 3.998357 4.905857 3.759610 16 H 2.899153 3.246324 3.402803 4.005642 3.630517 6 7 8 9 10 6 H 0.000000 7 H 1.823705 0.000000 8 C 2.697185 3.943218 0.000000 9 H 3.743950 5.023886 1.087739 0.000000 10 H 2.118370 3.731815 1.084971 1.825656 0.000000 11 C 2.413091 2.804827 2.993470 3.781606 2.914532 12 H 3.008334 2.706514 3.702241 4.504101 3.802364 13 H 2.361202 2.935615 3.570069 4.367791 3.156463 14 C 3.000913 3.825258 2.218570 2.696425 2.420049 15 H 3.429752 4.592848 2.454269 2.648416 2.407698 16 H 3.828588 4.396864 2.530478 2.764359 3.108855 11 12 13 14 15 11 C 0.000000 12 H 1.083016 0.000000 13 H 1.086067 1.844486 0.000000 14 C 1.386264 2.144964 2.141325 0.000000 15 H 2.147126 3.068120 2.467923 1.086378 0.000000 16 H 2.149688 2.478809 3.085130 1.084823 1.819729 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302268 0.751461 0.265885 2 1 0 -1.837519 1.305389 1.035385 3 6 0 -1.344349 -0.654531 0.309734 4 1 0 -1.913495 -1.125445 1.110225 5 6 0 -0.510417 -1.443795 -0.457756 6 1 0 -0.157177 -1.116940 -1.428642 7 1 0 -0.491834 -2.520821 -0.313733 8 6 0 -0.376362 1.415021 -0.525351 9 1 0 -0.283683 2.496688 -0.457637 10 1 0 -0.072017 0.999092 -1.480097 11 6 0 1.602065 -0.719651 0.174554 12 1 0 1.521627 -1.341532 1.057570 13 1 0 2.084974 -1.165701 -0.689957 14 6 0 1.544723 0.660723 0.288603 15 1 0 2.072529 1.287859 -0.424376 16 1 0 1.396245 1.126038 1.257251 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3602673 3.4577315 2.2639344 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1719414925 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.003211 0.001814 0.014235 Ang= 1.69 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543243696 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0103 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 0.001912686 0.002374816 -0.000526737 2 1 0.000053219 0.000273231 0.000384434 3 6 -0.001425865 -0.000286091 -0.001416647 4 1 -0.000067958 -0.000023400 0.000142802 5 6 0.001714619 0.001418308 -0.000119072 6 1 -0.001245862 -0.000610728 -0.000222965 7 1 0.000103175 -0.000335349 -0.000219813 8 6 -0.000676458 -0.002242842 0.000341256 9 1 -0.000198597 0.000077088 -0.000120738 10 1 0.000181796 -0.000395060 0.000446121 11 6 -0.002653805 -0.003030769 0.001829526 12 1 0.000711369 0.000681007 -0.000829880 13 1 0.001049723 -0.000596501 -0.001059568 14 6 -0.000463710 0.002221656 0.003283070 15 1 0.000127457 0.001047959 -0.000798320 16 1 0.000878211 -0.000573325 -0.001113469 ------------------------------------------------------------------- Cartesian Forces: Max 0.003283070 RMS 0.001215764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001659315 RMS 0.000569513 Search for a saddle point. Step number 27 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 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03490 0.00147 0.00723 0.00995 0.01163 Eigenvalues --- 0.01571 0.01871 0.02263 0.02337 0.02937 Eigenvalues --- 0.03363 0.03462 0.03920 0.04284 0.04318 Eigenvalues --- 0.04719 0.04943 0.05175 0.05554 0.05807 Eigenvalues --- 0.06159 0.07700 0.08253 0.11055 0.11831 Eigenvalues --- 0.12113 0.13610 0.15010 0.24284 0.39026 Eigenvalues --- 0.39190 0.39231 0.39348 0.39427 0.39479 Eigenvalues --- 0.39549 0.39678 0.39722 0.39833 0.41544 Eigenvalues --- 0.46120 0.59643 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D43 D9 1 -0.60105 -0.60077 -0.18081 0.17108 0.16351 D11 D14 D6 D36 R14 1 -0.15635 -0.14827 0.13766 -0.09847 0.09789 RFO step: Lambda0=5.619615422D-07 Lambda=-9.81090013D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04896472 RMS(Int)= 0.00140618 Iteration 2 RMS(Cart)= 0.00172284 RMS(Int)= 0.00052426 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00052426 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05751 -0.00010 0.00000 0.00042 0.00042 2.05793 R2 2.65942 0.00028 0.00000 -0.00028 -0.00033 2.65910 R3 2.62098 -0.00114 0.00000 -0.00772 -0.00761 2.61337 R4 2.05839 -0.00005 0.00000 -0.00023 -0.00023 2.05816 R5 2.60989 -0.00012 0.00000 0.00414 0.00397 2.61386 R6 2.04775 -0.00017 0.00000 0.00056 0.00056 2.04830 R7 2.05370 0.00026 0.00000 0.00105 0.00105 2.05475 R8 4.38595 0.00019 0.00000 -0.06009 -0.05998 4.32597 R9 2.05553 -0.00004 0.00000 -0.00080 -0.00080 2.05473 R10 2.05030 -0.00055 0.00000 -0.00153 -0.00153 2.04876 R11 4.19249 0.00017 0.00000 0.06612 0.06604 4.25853 R12 2.04660 0.00025 0.00000 0.00174 0.00174 2.04834 R13 2.05237 -0.00003 0.00000 0.00055 0.00055 2.05292 R14 2.61966 0.00023 0.00000 -0.00040 -0.00034 2.61932 R15 2.05296 0.00036 0.00000 -0.00011 -0.00011 2.05284 R16 2.05002 0.00000 0.00000 -0.00081 -0.00081 2.04921 A1 2.06186 -0.00025 0.00000 -0.00284 -0.00323 2.05862 A2 2.08056 -0.00128 0.00000 -0.00904 -0.00925 2.07131 A3 2.11264 0.00158 0.00000 0.01497 0.01535 2.12799 A4 2.06059 -0.00007 0.00000 -0.00302 -0.00327 2.05732 A5 2.13598 -0.00041 0.00000 -0.00435 -0.00427 2.13172 A6 2.06784 0.00040 0.00000 0.00335 0.00319 2.07103 A7 2.12041 -0.00050 0.00000 -0.01055 -0.01058 2.10983 A8 2.09790 0.00002 0.00000 -0.00536 -0.00558 2.09232 A9 1.79249 -0.00092 0.00000 -0.00526 -0.00606 1.78644 A10 1.99554 0.00030 0.00000 0.00398 0.00377 1.99931 A11 1.42354 0.00076 0.00000 0.04199 0.04187 1.46541 A12 1.83127 0.00068 0.00000 -0.00374 -0.00295 1.82832 A13 2.09107 0.00056 0.00000 0.00629 0.00597 2.09704 A14 2.10118 -0.00045 0.00000 0.00071 0.00107 2.10224 A15 1.77839 -0.00019 0.00000 0.00667 0.00556 1.78395 A16 1.99555 -0.00010 0.00000 0.00120 0.00113 1.99668 A17 1.81468 0.00000 0.00000 0.00574 0.00674 1.82143 A18 1.52039 0.00010 0.00000 -0.03284 -0.03309 1.48730 A19 1.54616 -0.00057 0.00000 0.02528 0.02562 1.57178 A20 1.63054 -0.00108 0.00000 -0.03538 -0.03487 1.59566 A21 1.87072 0.00166 0.00000 0.03522 0.03337 1.90409 A22 2.03331 -0.00089 0.00000 -0.02405 -0.02392 2.00939 A23 2.09627 0.00044 0.00000 0.00602 0.00540 2.10167 A24 2.08614 0.00037 0.00000 0.00646 0.00666 2.09281 A25 1.92216 -0.00117 0.00000 -0.01674 -0.01881 1.90335 A26 1.55444 0.00072 0.00000 0.02236 0.02338 1.57782 A27 1.63408 0.00088 0.00000 -0.01958 -0.01945 1.61463 A28 2.09524 0.00023 0.00000 -0.00152 -0.00169 2.09355 A29 2.10160 -0.00115 0.00000 -0.01207 -0.01193 2.08967 A30 1.98766 0.00087 0.00000 0.02293 0.02297 2.01063 D1 0.00333 -0.00036 0.00000 -0.00315 -0.00306 0.00026 D2 -2.92800 0.00002 0.00000 0.01866 0.01924 -2.90875 D3 2.89029 -0.00031 0.00000 0.00913 0.00869 2.89898 D4 -0.04103 0.00006 0.00000 0.03094 0.03099 -0.01004 D5 -0.13371 -0.00021 0.00000 0.00459 0.00481 -0.12891 D6 -2.79437 -0.00019 0.00000 -0.01514 -0.01532 -2.80969 D7 1.85415 -0.00008 0.00000 0.01961 0.02029 1.87444 D8 -3.01800 -0.00040 0.00000 -0.00876 -0.00792 -3.02592 D9 0.60452 -0.00038 0.00000 -0.02848 -0.02804 0.57648 D10 -1.03014 -0.00027 0.00000 0.00627 0.00756 -1.02258 D11 -0.53696 -0.00086 0.00000 -0.04236 -0.04268 -0.57964 D12 3.01820 -0.00042 0.00000 -0.00931 -0.01002 3.00818 D13 0.99553 -0.00060 0.00000 0.00229 0.00117 0.99670 D14 2.81574 -0.00043 0.00000 -0.01972 -0.01946 2.79629 D15 0.08771 0.00001 0.00000 0.01332 0.01320 0.10091 D16 -1.93496 -0.00017 0.00000 0.02493 0.02439 -1.91057 D17 1.40144 0.00042 0.00000 -0.06760 -0.06742 1.33403 D18 -2.84904 -0.00051 0.00000 -0.09039 -0.09056 -2.93960 D19 -0.71340 -0.00011 0.00000 -0.08831 -0.08919 -0.80259 D20 -2.77822 0.00008 0.00000 -0.07090 -0.07049 -2.84870 D21 -0.74551 -0.00084 0.00000 -0.09369 -0.09363 -0.83914 D22 1.39013 -0.00044 0.00000 -0.09161 -0.09227 1.29786 D23 -0.80504 0.00053 0.00000 -0.05708 -0.05673 -0.86177 D24 1.22766 -0.00040 0.00000 -0.07987 -0.07987 1.14779 D25 -2.91988 0.00000 0.00000 -0.07779 -0.07851 -2.99839 D26 1.03026 -0.00126 0.00000 -0.10770 -0.10683 0.92343 D27 -3.12660 -0.00095 0.00000 -0.10342 -0.10299 3.05359 D28 -1.13913 -0.00003 0.00000 -0.07925 -0.07903 -1.21816 D29 -3.06838 -0.00072 0.00000 -0.09517 -0.09457 3.12023 D30 -0.94206 -0.00041 0.00000 -0.09088 -0.09073 -1.03280 D31 1.04541 0.00051 0.00000 -0.06672 -0.06677 0.97864 D32 -1.07223 -0.00081 0.00000 -0.10181 -0.10129 -1.17352 D33 1.05409 -0.00050 0.00000 -0.09753 -0.09745 0.95664 D34 3.04156 0.00043 0.00000 -0.07337 -0.07349 2.96807 D35 -0.17238 0.00050 0.00000 0.10691 0.10725 -0.06513 D36 -1.93631 0.00026 0.00000 0.09069 0.09127 -1.84504 D37 1.69608 0.00014 0.00000 0.06271 0.06292 1.75900 D38 -1.89325 -0.00003 0.00000 0.05127 0.05141 -1.84184 D39 2.62600 -0.00027 0.00000 0.03505 0.03543 2.66143 D40 -0.02479 -0.00038 0.00000 0.00706 0.00708 -0.01772 D41 1.64798 0.00042 0.00000 0.08943 0.08926 1.73724 D42 -0.11595 0.00018 0.00000 0.07321 0.07327 -0.04268 D43 -2.76675 0.00007 0.00000 0.04522 0.04492 -2.72182 Item Value Threshold Converged? Maximum Force 0.001659 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.166237 0.001800 NO RMS Displacement 0.048893 0.001200 NO Predicted change in Energy=-5.880718D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.749115 1.759281 0.044272 2 1 0 -3.014731 0.792960 0.470435 3 6 0 -2.090656 1.773163 -1.199215 4 1 0 -1.879372 0.816140 -1.674267 5 6 0 -1.475908 2.909318 -1.693656 6 1 0 -1.876060 3.894549 -1.483726 7 1 0 -0.872692 2.849593 -2.596341 8 6 0 -2.810281 2.880189 0.851946 9 1 0 -3.231295 2.810434 1.852018 10 1 0 -2.857542 3.870912 0.414183 11 6 0 0.011534 3.424193 -0.031468 12 1 0 0.662803 2.624530 -0.365092 13 1 0 0.210761 4.396276 -0.473660 14 6 0 -0.631017 3.340890 1.193855 15 1 0 -0.898740 4.247765 1.728633 16 1 0 -0.493539 2.462384 1.814531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089010 0.000000 3 C 1.407133 2.145331 0.000000 4 H 2.144608 2.426792 1.089131 0.000000 5 C 2.442137 3.395620 1.383198 2.131796 0.000000 6 H 2.767015 3.838642 2.151111 3.084302 1.083915 7 H 3.417979 4.268862 2.143385 2.449196 1.087326 8 C 1.382937 2.131638 2.439392 3.392439 2.874281 9 H 2.146011 2.454765 3.418627 4.270782 3.957646 10 H 2.146527 3.082477 2.755308 3.827541 2.697510 11 C 3.224724 4.041481 2.916974 3.616110 2.289202 12 H 3.543645 4.192494 3.000354 3.383322 2.533825 13 H 3.997857 4.927373 3.564221 4.315958 2.558180 14 C 2.882597 3.563337 3.211713 4.019810 3.039377 15 H 3.528953 4.242188 4.014551 4.931269 3.719761 16 H 2.952252 3.309075 3.479723 4.099068 3.670446 6 7 8 9 10 6 H 0.000000 7 H 1.826634 0.000000 8 C 2.712390 3.955486 0.000000 9 H 3.760207 5.035120 1.087318 0.000000 10 H 2.136803 3.747796 1.084159 1.825287 0.000000 11 C 2.427612 2.773192 3.006493 3.800021 2.937645 12 H 3.051248 2.717880 3.689019 4.484879 3.814914 13 H 2.372085 2.841104 3.630764 4.446507 3.237091 14 C 3.004348 3.829538 2.253517 2.734229 2.417897 15 H 3.376265 4.545433 2.508552 2.742619 2.388871 16 H 3.852396 4.444038 2.543309 2.760045 3.087626 11 12 13 14 15 11 C 0.000000 12 H 1.083936 0.000000 13 H 1.086357 1.831724 0.000000 14 C 1.386083 2.148827 2.145469 0.000000 15 H 2.145886 3.075223 2.470454 1.086318 0.000000 16 H 2.141935 2.472686 3.077628 1.084394 1.832798 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298121 0.745987 0.280348 2 1 0 -1.828732 1.284590 1.064122 3 6 0 -1.346470 -0.660209 0.297555 4 1 0 -1.912762 -1.140559 1.094289 5 6 0 -0.500478 -1.435057 -0.475196 6 1 0 -0.169608 -1.095073 -1.449776 7 1 0 -0.482405 -2.514167 -0.343015 8 6 0 -0.392031 1.437041 -0.503209 9 1 0 -0.306022 2.517349 -0.414908 10 1 0 -0.080089 1.039816 -1.462535 11 6 0 1.568223 -0.729582 0.205415 12 1 0 1.466386 -1.307012 1.117074 13 1 0 2.046932 -1.250046 -0.619283 14 6 0 1.582903 0.655703 0.250106 15 1 0 2.106861 1.217600 -0.517895 16 1 0 1.475285 1.164205 1.201817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3425746 3.4587592 2.2560959 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0066680460 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001326 -0.001575 0.002198 Ang= -0.35 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543812126 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0103 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 0.000016150 -0.000596220 -0.000294060 2 1 -0.000145706 -0.000040064 -0.000090124 3 6 0.000086105 0.000452025 -0.000004584 4 1 0.000156421 0.000030885 0.000040814 5 6 -0.000000151 -0.000352157 0.000092335 6 1 -0.000122210 -0.000095285 0.000167151 7 1 -0.000025143 0.000237765 -0.000002730 8 6 0.000025107 0.000674214 0.000171339 9 1 0.000089478 -0.000232739 0.000039846 10 1 -0.000236759 0.000040423 0.000163036 11 6 0.000119731 0.000022799 -0.000522067 12 1 -0.000096540 -0.000216370 0.000321794 13 1 0.000144724 -0.000002451 -0.000020241 14 6 0.000312012 -0.000014230 -0.000288902 15 1 -0.000167530 -0.000071722 -0.000088742 16 1 -0.000155689 0.000163127 0.000315134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674214 RMS 0.000224860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529699 RMS 0.000117783 Search for a saddle point. Step number 28 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 10 12 13 17 18 19 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03475 0.00098 0.00689 0.01038 0.01157 Eigenvalues --- 0.01577 0.01883 0.02269 0.02340 0.02950 Eigenvalues --- 0.03383 0.03435 0.03966 0.04309 0.04333 Eigenvalues --- 0.04730 0.05000 0.05220 0.05588 0.05803 Eigenvalues --- 0.06159 0.07703 0.08259 0.11114 0.11869 Eigenvalues --- 0.12102 0.13672 0.15041 0.24351 0.39027 Eigenvalues --- 0.39190 0.39232 0.39350 0.39428 0.39481 Eigenvalues --- 0.39550 0.39678 0.39723 0.39833 0.41569 Eigenvalues --- 0.46173 0.59713 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D43 D11 1 0.60875 0.59155 0.18086 -0.17207 0.16343 D9 D14 D6 R14 D36 1 -0.15850 0.15511 -0.13684 -0.09772 0.09486 RFO step: Lambda0=1.168809017D-07 Lambda=-2.62995962D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04897332 RMS(Int)= 0.00120679 Iteration 2 RMS(Cart)= 0.00149649 RMS(Int)= 0.00036977 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00036977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05793 0.00004 0.00000 0.00027 0.00027 2.05820 R2 2.65910 -0.00004 0.00000 -0.00032 -0.00006 2.65904 R3 2.61337 0.00053 0.00000 0.00571 0.00588 2.61925 R4 2.05816 -0.00002 0.00000 -0.00007 -0.00007 2.05809 R5 2.61386 -0.00033 0.00000 -0.00348 -0.00337 2.61049 R6 2.04830 -0.00001 0.00000 0.00026 0.00026 2.04857 R7 2.05475 -0.00003 0.00000 -0.00031 -0.00031 2.05444 R8 4.32597 -0.00012 0.00000 -0.05596 -0.05605 4.26991 R9 2.05473 0.00002 0.00000 0.00023 0.00023 2.05497 R10 2.04876 -0.00002 0.00000 -0.00046 -0.00046 2.04831 R11 4.25853 0.00008 0.00000 0.06144 0.06136 4.31989 R12 2.04834 0.00001 0.00000 0.00081 0.00081 2.04915 R13 2.05292 0.00003 0.00000 -0.00017 -0.00017 2.05275 R14 2.61932 0.00009 0.00000 -0.00023 -0.00049 2.61883 R15 2.05284 -0.00006 0.00000 -0.00032 -0.00032 2.05253 R16 2.04921 0.00003 0.00000 -0.00058 -0.00058 2.04863 A1 2.05862 0.00004 0.00000 -0.00112 -0.00117 2.05746 A2 2.07131 0.00017 0.00000 0.00078 0.00079 2.07210 A3 2.12799 -0.00022 0.00000 0.00170 0.00167 2.12966 A4 2.05732 -0.00005 0.00000 0.00017 0.00014 2.05746 A5 2.13172 0.00025 0.00000 -0.00056 -0.00067 2.13105 A6 2.07103 -0.00020 0.00000 -0.00169 -0.00165 2.06938 A7 2.10983 -0.00004 0.00000 -0.00843 -0.00850 2.10133 A8 2.09232 0.00004 0.00000 0.00687 0.00699 2.09931 A9 1.78644 0.00006 0.00000 0.00100 0.00036 1.78679 A10 1.99931 0.00000 0.00000 -0.00227 -0.00227 1.99705 A11 1.46541 0.00003 0.00000 0.01591 0.01595 1.48136 A12 1.82832 -0.00010 0.00000 -0.00906 -0.00856 1.81975 A13 2.09704 -0.00002 0.00000 -0.00692 -0.00683 2.09021 A14 2.10224 0.00002 0.00000 0.00736 0.00737 2.10961 A15 1.78395 -0.00012 0.00000 -0.00176 -0.00245 1.78150 A16 1.99668 -0.00001 0.00000 0.00276 0.00273 1.99942 A17 1.82143 0.00006 0.00000 0.00266 0.00314 1.82456 A18 1.48730 0.00012 0.00000 -0.00667 -0.00663 1.48067 A19 1.57178 0.00018 0.00000 0.03770 0.03857 1.61035 A20 1.59566 0.00006 0.00000 -0.01484 -0.01411 1.58156 A21 1.90409 -0.00016 0.00000 -0.00179 -0.00354 1.90055 A22 2.00939 0.00009 0.00000 0.00494 0.00490 2.01429 A23 2.10167 -0.00014 0.00000 -0.01527 -0.01531 2.08636 A24 2.09281 0.00002 0.00000 0.00219 0.00222 2.09503 A25 1.90335 0.00017 0.00000 0.00713 0.00538 1.90873 A26 1.57782 -0.00016 0.00000 0.00408 0.00481 1.58263 A27 1.61463 -0.00013 0.00000 -0.03893 -0.03814 1.57649 A28 2.09355 0.00005 0.00000 0.00471 0.00469 2.09823 A29 2.08967 0.00010 0.00000 0.01228 0.01231 2.10199 A30 2.01063 -0.00012 0.00000 -0.00577 -0.00602 2.00461 D1 0.00026 -0.00003 0.00000 -0.00620 -0.00620 -0.00594 D2 -2.90875 0.00003 0.00000 0.00435 0.00457 -2.90418 D3 2.89898 0.00000 0.00000 0.00032 0.00008 2.89906 D4 -0.01004 0.00005 0.00000 0.01087 0.01086 0.00082 D5 -0.12891 0.00009 0.00000 0.03182 0.03191 -0.09700 D6 -2.80969 0.00013 0.00000 0.02315 0.02301 -2.78668 D7 1.87444 0.00006 0.00000 0.03037 0.03063 1.90507 D8 -3.02592 0.00008 0.00000 0.02550 0.02583 -3.00009 D9 0.57648 0.00012 0.00000 0.01683 0.01693 0.59341 D10 -1.02258 0.00005 0.00000 0.02406 0.02456 -0.99802 D11 -0.57964 0.00002 0.00000 0.00885 0.00876 -0.57088 D12 3.00818 0.00002 0.00000 0.01928 0.01895 3.02713 D13 0.99670 0.00008 0.00000 0.02645 0.02593 1.02263 D14 2.79629 0.00005 0.00000 0.01924 0.01938 2.81566 D15 0.10091 0.00005 0.00000 0.02967 0.02957 0.13048 D16 -1.91057 0.00011 0.00000 0.03684 0.03655 -1.87402 D17 1.33403 -0.00017 0.00000 -0.09031 -0.09017 1.24386 D18 -2.93960 -0.00007 0.00000 -0.08450 -0.08457 -3.02417 D19 -0.80259 -0.00006 0.00000 -0.08888 -0.08891 -0.89151 D20 -2.84870 -0.00020 0.00000 -0.09588 -0.09573 -2.94443 D21 -0.83914 -0.00011 0.00000 -0.09007 -0.09013 -0.92927 D22 1.29786 -0.00010 0.00000 -0.09446 -0.09447 1.20339 D23 -0.86177 -0.00020 0.00000 -0.09440 -0.09431 -0.95608 D24 1.14779 -0.00010 0.00000 -0.08860 -0.08871 1.05908 D25 -2.99839 -0.00009 0.00000 -0.09298 -0.09305 -3.09144 D26 0.92343 -0.00005 0.00000 -0.08891 -0.08884 0.83459 D27 3.05359 -0.00002 0.00000 -0.08054 -0.08050 2.97309 D28 -1.21816 -0.00015 0.00000 -0.08721 -0.08722 -1.30538 D29 3.12023 -0.00011 0.00000 -0.09634 -0.09627 3.02396 D30 -1.03280 -0.00008 0.00000 -0.08797 -0.08794 -1.12074 D31 0.97864 -0.00021 0.00000 -0.09464 -0.09465 0.88398 D32 -1.17352 -0.00009 0.00000 -0.09505 -0.09500 -1.26852 D33 0.95664 -0.00006 0.00000 -0.08668 -0.08667 0.86997 D34 2.96807 -0.00019 0.00000 -0.09335 -0.09338 2.87469 D35 -0.06513 0.00002 0.00000 0.09383 0.09387 0.02874 D36 -1.84504 0.00009 0.00000 0.08177 0.08198 -1.76306 D37 1.75900 0.00003 0.00000 0.05592 0.05566 1.81466 D38 -1.84184 -0.00003 0.00000 0.05505 0.05537 -1.78647 D39 2.66143 0.00003 0.00000 0.04299 0.04348 2.70491 D40 -0.01772 -0.00002 0.00000 0.01714 0.01716 -0.00055 D41 1.73724 0.00001 0.00000 0.07510 0.07492 1.81216 D42 -0.04268 0.00007 0.00000 0.06304 0.06303 0.02036 D43 -2.72182 0.00002 0.00000 0.03720 0.03671 -2.68511 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.156257 0.001800 NO RMS Displacement 0.048927 0.001200 NO Predicted change in Energy=-1.580795D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.747733 1.747415 0.036723 2 1 0 -3.006136 0.771351 0.445117 3 6 0 -2.086121 1.787239 -1.204494 4 1 0 -1.860478 0.839867 -1.692036 5 6 0 -1.475788 2.933898 -1.674568 6 1 0 -1.883059 3.909616 -1.435238 7 1 0 -0.882930 2.905372 -2.585406 8 6 0 -2.827814 2.857521 0.862784 9 1 0 -3.229932 2.754542 1.867884 10 1 0 -2.903934 3.855706 0.447201 11 6 0 0.025271 3.385490 -0.047173 12 1 0 0.646580 2.541842 -0.326601 13 1 0 0.276984 4.328139 -0.524695 14 6 0 -0.624539 3.379712 1.176846 15 1 0 -0.900983 4.315738 1.653455 16 1 0 -0.515239 2.539126 1.852650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089155 0.000000 3 C 1.407101 2.144685 0.000000 4 H 2.144637 2.425830 1.089094 0.000000 5 C 2.440103 3.392881 1.381414 2.129145 0.000000 6 H 2.754894 3.826976 2.144519 3.080554 1.084054 7 H 3.419636 4.271548 2.145882 2.453573 1.087161 8 C 1.386047 2.135029 2.443204 3.396140 2.876102 9 H 2.144755 2.450999 3.418111 4.267835 3.957039 10 H 2.153551 3.086048 2.770463 3.841929 2.718682 11 C 3.221782 4.033051 2.889944 3.569569 2.259542 12 H 3.504921 4.131890 2.967790 3.323623 2.544635 13 H 4.015500 4.936614 3.535897 4.254347 2.517603 14 C 2.910709 3.607073 3.216049 4.026020 3.008976 15 H 3.552548 4.295862 3.995714 4.918803 3.649058 16 H 2.984698 3.363145 3.518399 4.154749 3.676923 6 7 8 9 10 6 H 0.000000 7 H 1.825281 0.000000 8 C 2.698216 3.959150 0.000000 9 H 3.749517 5.036165 1.087442 0.000000 10 H 2.142117 3.766204 1.083917 1.826794 0.000000 11 C 2.417262 2.738242 3.040866 3.829085 3.007615 12 H 3.082037 2.752045 3.685878 4.459636 3.864085 13 H 2.381183 2.759745 3.705075 4.527594 3.359466 14 C 2.947482 3.800829 2.285987 2.767028 2.440203 15 H 3.266410 4.467371 2.542486 2.811995 2.382959 16 H 3.815675 4.468296 2.535589 2.723269 3.068311 11 12 13 14 15 11 C 0.000000 12 H 1.084365 0.000000 13 H 1.086266 1.834857 0.000000 14 C 1.385824 2.139654 2.146509 0.000000 15 H 2.148358 3.076082 2.476308 1.086150 0.000000 16 H 2.148909 2.469608 3.078954 1.084086 1.828887 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.351089 0.655009 0.294630 2 1 0 -1.920227 1.135850 1.089069 3 6 0 -1.292549 -0.750843 0.285275 4 1 0 -1.814564 -1.287643 1.076142 5 6 0 -0.388627 -1.442732 -0.497361 6 1 0 -0.081026 -1.048194 -1.459075 7 1 0 -0.295722 -2.521857 -0.403674 8 6 0 -0.505229 1.430965 -0.482248 9 1 0 -0.489831 2.510284 -0.350478 10 1 0 -0.179506 1.091659 -1.458799 11 6 0 1.595122 -0.647402 0.235932 12 1 0 1.505432 -1.172623 1.180361 13 1 0 2.115426 -1.187269 -0.550071 14 6 0 1.557439 0.737797 0.218221 15 1 0 2.030894 1.287269 -0.590260 16 1 0 1.438727 1.295755 1.140085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3376990 3.4573727 2.2548581 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9447517279 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999491 -0.003675 -0.000457 -0.031681 Ang= -3.66 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543816862 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0103 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 0.000260606 0.002483423 0.001254034 2 1 0.000322446 0.000130783 0.000260308 3 6 -0.000597841 -0.001843722 0.000028714 4 1 -0.000411764 -0.000102718 -0.000144104 5 6 0.000395397 0.001830605 -0.000117930 6 1 -0.000020512 0.000146538 -0.000359495 7 1 0.000107199 -0.000341819 0.000006264 8 6 0.000003063 -0.002781198 -0.001174653 9 1 -0.000214894 0.000309091 -0.000117771 10 1 0.000648021 0.000050225 -0.000178842 11 6 -0.000380957 -0.000519960 0.000900413 12 1 0.000124820 0.000311132 -0.000717100 13 1 0.000090256 -0.000129291 0.000021346 14 6 -0.001039317 0.000339866 0.001019494 15 1 0.000181427 0.000371548 -0.000241636 16 1 0.000532052 -0.000254505 -0.000439044 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781198 RMS 0.000795352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002415693 RMS 0.000384098 Search for a saddle point. Step number 29 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 10 12 13 14 16 17 18 19 22 23 24 25 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03467 0.00156 0.00702 0.01103 0.01393 Eigenvalues --- 0.01586 0.01874 0.02276 0.02344 0.02972 Eigenvalues --- 0.03376 0.03500 0.03970 0.04322 0.04425 Eigenvalues --- 0.04746 0.04986 0.05220 0.05587 0.05803 Eigenvalues --- 0.06184 0.07710 0.08260 0.11110 0.11866 Eigenvalues --- 0.12107 0.13691 0.15230 0.25053 0.39028 Eigenvalues --- 0.39190 0.39237 0.39354 0.39432 0.39493 Eigenvalues --- 0.39550 0.39679 0.39727 0.39834 0.41670 Eigenvalues --- 0.46332 0.59740 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D43 D11 1 0.60891 0.59264 0.18000 -0.17262 0.16134 D9 D14 D6 R14 D41 1 -0.16057 0.15052 -0.13936 -0.09612 -0.09517 RFO step: Lambda0=1.166461569D-08 Lambda=-1.52395553D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01471372 RMS(Int)= 0.00010855 Iteration 2 RMS(Cart)= 0.00012862 RMS(Int)= 0.00002530 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05820 -0.00010 0.00000 -0.00007 -0.00007 2.05814 R2 2.65904 -0.00002 0.00000 -0.00001 0.00002 2.65905 R3 2.61925 -0.00242 0.00000 -0.00852 -0.00849 2.61075 R4 2.05809 0.00007 0.00000 -0.00004 -0.00004 2.05805 R5 2.61049 0.00145 0.00000 0.00438 0.00439 2.61488 R6 2.04857 0.00006 0.00000 0.00001 0.00001 2.04858 R7 2.05444 0.00006 0.00000 0.00029 0.00029 2.05473 R8 4.26991 0.00011 0.00000 0.02123 0.02121 4.29112 R9 2.05497 -0.00006 0.00000 -0.00028 -0.00028 2.05469 R10 2.04831 0.00007 0.00000 0.00023 0.00023 2.04854 R11 4.31989 -0.00029 0.00000 -0.02288 -0.02288 4.29701 R12 2.04915 0.00001 0.00000 -0.00022 -0.00022 2.04893 R13 2.05275 -0.00010 0.00000 0.00001 0.00001 2.05276 R14 2.61883 0.00002 0.00000 0.00093 0.00090 2.61973 R15 2.05253 0.00017 0.00000 0.00028 0.00028 2.05281 R16 2.04863 -0.00002 0.00000 0.00019 0.00019 2.04882 A1 2.05746 -0.00010 0.00000 0.00012 0.00012 2.05758 A2 2.07210 -0.00055 0.00000 -0.00109 -0.00110 2.07101 A3 2.12966 0.00066 0.00000 0.00079 0.00079 2.13045 A4 2.05746 0.00020 0.00000 0.00071 0.00071 2.05817 A5 2.13105 -0.00079 0.00000 -0.00241 -0.00242 2.12863 A6 2.06938 0.00059 0.00000 0.00225 0.00226 2.07163 A7 2.10133 0.00006 0.00000 0.00413 0.00411 2.10545 A8 2.09931 -0.00007 0.00000 -0.00451 -0.00450 2.09481 A9 1.78679 -0.00020 0.00000 -0.00184 -0.00187 1.78492 A10 1.99705 -0.00001 0.00000 0.00089 0.00089 1.99793 A11 1.48136 0.00011 0.00000 -0.00183 -0.00183 1.47954 A12 1.81975 0.00018 0.00000 0.00355 0.00357 1.82332 A13 2.09021 -0.00001 0.00000 0.00512 0.00512 2.09534 A14 2.10961 -0.00001 0.00000 -0.00275 -0.00274 2.10687 A15 1.78150 0.00050 0.00000 0.00427 0.00423 1.78573 A16 1.99942 0.00005 0.00000 -0.00200 -0.00201 1.99740 A17 1.82456 -0.00020 0.00000 -0.00117 -0.00118 1.82339 A18 1.48067 -0.00042 0.00000 -0.00555 -0.00554 1.47513 A19 1.61035 -0.00022 0.00000 -0.01407 -0.01400 1.59635 A20 1.58156 -0.00022 0.00000 0.00145 0.00149 1.58305 A21 1.90055 0.00027 0.00000 0.00405 0.00394 1.90448 A22 2.01429 -0.00027 0.00000 -0.00476 -0.00479 2.00950 A23 2.08636 0.00033 0.00000 0.00864 0.00864 2.09499 A24 2.09503 -0.00002 0.00000 -0.00075 -0.00075 2.09428 A25 1.90873 -0.00046 0.00000 -0.00498 -0.00508 1.90365 A26 1.58263 0.00050 0.00000 0.00229 0.00233 1.58496 A27 1.57649 0.00026 0.00000 0.01603 0.01608 1.59258 A28 2.09823 -0.00023 0.00000 -0.00437 -0.00438 2.09386 A29 2.10199 -0.00020 0.00000 -0.00647 -0.00647 2.09551 A30 2.00461 0.00036 0.00000 0.00611 0.00603 2.01064 D1 -0.00594 0.00004 0.00000 0.00483 0.00483 -0.00112 D2 -2.90418 -0.00006 0.00000 0.00191 0.00191 -2.90227 D3 2.89906 0.00007 0.00000 0.00380 0.00379 2.90284 D4 0.00082 -0.00004 0.00000 0.00088 0.00087 0.00169 D5 -0.09700 -0.00022 0.00000 -0.01745 -0.01746 -0.11446 D6 -2.78668 -0.00031 0.00000 -0.01790 -0.01791 -2.80459 D7 1.90507 -0.00012 0.00000 -0.01326 -0.01326 1.89182 D8 -3.00009 -0.00031 0.00000 -0.01657 -0.01657 -3.01666 D9 0.59341 -0.00040 0.00000 -0.01702 -0.01702 0.57639 D10 -0.99802 -0.00020 0.00000 -0.01238 -0.01237 -1.01039 D11 -0.57088 -0.00015 0.00000 -0.00888 -0.00887 -0.57975 D12 3.02713 -0.00010 0.00000 -0.01036 -0.01037 3.01676 D13 1.02263 -0.00013 0.00000 -0.01117 -0.01120 1.01143 D14 2.81566 -0.00021 0.00000 -0.01161 -0.01160 2.80406 D15 0.13048 -0.00015 0.00000 -0.01309 -0.01310 0.11739 D16 -1.87402 -0.00019 0.00000 -0.01391 -0.01393 -1.88794 D17 1.24386 0.00028 0.00000 0.02648 0.02649 1.27035 D18 -3.02417 -0.00001 0.00000 0.02135 0.02136 -3.00280 D19 -0.89151 -0.00006 0.00000 0.02206 0.02208 -0.86943 D20 -2.94443 0.00036 0.00000 0.03030 0.03029 -2.91414 D21 -0.92927 0.00007 0.00000 0.02516 0.02517 -0.90410 D22 1.20339 0.00002 0.00000 0.02587 0.02589 1.22928 D23 -0.95608 0.00038 0.00000 0.03083 0.03082 -0.92526 D24 1.05908 0.00009 0.00000 0.02570 0.02570 1.08478 D25 -3.09144 0.00005 0.00000 0.02640 0.02642 -3.06503 D26 0.83459 0.00002 0.00000 0.02352 0.02351 0.85811 D27 2.97309 -0.00013 0.00000 0.01856 0.01854 2.99163 D28 -1.30538 0.00024 0.00000 0.02494 0.02496 -1.28042 D29 3.02396 0.00015 0.00000 0.03077 0.03076 3.05471 D30 -1.12074 0.00000 0.00000 0.02581 0.02578 -1.09495 D31 0.88398 0.00037 0.00000 0.03219 0.03220 0.91619 D32 -1.26852 0.00010 0.00000 0.02732 0.02732 -1.24120 D33 0.86997 -0.00005 0.00000 0.02236 0.02235 0.89232 D34 2.87469 0.00032 0.00000 0.02875 0.02877 2.90346 D35 0.02874 0.00030 0.00000 -0.02224 -0.02222 0.00653 D36 -1.76306 0.00010 0.00000 -0.01960 -0.01959 -1.78265 D37 1.81466 0.00020 0.00000 -0.00859 -0.00861 1.80605 D38 -1.78647 0.00023 0.00000 -0.01161 -0.01158 -1.79805 D39 2.70491 0.00003 0.00000 -0.00898 -0.00895 2.69596 D40 -0.00055 0.00013 0.00000 0.00203 0.00203 0.00148 D41 1.81216 0.00019 0.00000 -0.01809 -0.01809 1.79407 D42 0.02036 0.00000 0.00000 -0.01546 -0.01546 0.00489 D43 -2.68511 0.00010 0.00000 -0.00444 -0.00448 -2.68959 Item Value Threshold Converged? Maximum Force 0.002416 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.044283 0.001800 NO RMS Displacement 0.014718 0.001200 NO Predicted change in Energy=-7.759741D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745699 1.750644 0.039225 2 1 0 -3.003477 0.777349 0.454470 3 6 0 -2.089418 1.782524 -1.205056 4 1 0 -1.870742 0.832631 -1.690821 5 6 0 -1.477816 2.928707 -1.681436 6 1 0 -1.883932 3.907406 -1.452520 7 1 0 -0.881320 2.889734 -2.589693 8 6 0 -2.820234 2.861079 0.857801 9 1 0 -3.231763 2.771964 1.860254 10 1 0 -2.880500 3.857495 0.435116 11 6 0 0.019302 3.395004 -0.039007 12 1 0 0.648156 2.563885 -0.337962 13 1 0 0.257424 4.345658 -0.507561 14 6 0 -0.628385 3.369345 1.186421 15 1 0 -0.901570 4.300104 1.675402 16 1 0 -0.505875 2.519045 1.847816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089119 0.000000 3 C 1.407110 2.144740 0.000000 4 H 2.145078 2.426607 1.089075 0.000000 5 C 2.440499 3.393829 1.383737 2.132607 0.000000 6 H 2.760357 3.832395 2.149090 3.084024 1.084060 7 H 3.418282 4.269971 2.145376 2.453284 1.087317 8 C 1.381552 2.130301 2.439826 3.392876 2.873044 9 H 2.143712 2.450884 3.417612 4.268903 3.955309 10 H 2.147958 3.082661 2.760703 3.832626 2.703694 11 C 3.217960 4.028998 2.899390 3.586992 2.270764 12 H 3.510254 4.141748 2.976019 3.342501 2.541215 13 H 4.006472 4.928672 3.544549 4.274407 2.529189 14 C 2.901598 3.590997 3.220525 4.031984 3.023293 15 H 3.546496 4.280010 4.005775 4.928907 3.671669 16 H 2.979639 3.348571 3.517115 4.150760 3.683492 6 7 8 9 10 6 H 0.000000 7 H 1.825938 0.000000 8 C 2.703525 3.955429 0.000000 9 H 3.752380 5.033934 1.087296 0.000000 10 H 2.135137 3.752699 1.084039 1.825591 0.000000 11 C 2.425464 2.751802 3.025277 3.816385 2.974482 12 H 3.075509 2.741490 3.680747 4.464216 3.836989 13 H 2.381264 2.784192 3.679697 4.500832 3.312629 14 C 2.971518 3.814845 2.273880 2.754722 2.423793 15 H 3.301991 4.492281 2.533878 2.792702 2.377052 16 H 3.836509 4.468764 2.540349 2.737625 3.070181 11 12 13 14 15 11 C 0.000000 12 H 1.084246 0.000000 13 H 1.086273 1.831979 0.000000 14 C 1.386301 2.145242 2.146490 0.000000 15 H 2.146255 3.077294 2.471977 1.086298 0.000000 16 H 2.145511 2.472129 3.076839 1.084187 1.832613 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324043 0.700781 0.290397 2 1 0 -1.872357 1.208820 1.082501 3 6 0 -1.321747 -0.706326 0.289436 4 1 0 -1.867319 -1.217781 1.081174 5 6 0 -0.442999 -1.436836 -0.490876 6 1 0 -0.123939 -1.065988 -1.458273 7 1 0 -0.387956 -2.517303 -0.382155 8 6 0 -0.451385 1.436194 -0.488270 9 1 0 -0.400689 2.516612 -0.377193 10 1 0 -0.128966 1.069141 -1.455978 11 6 0 1.576981 -0.690486 0.229548 12 1 0 1.474125 -1.230123 1.164322 13 1 0 2.077101 -1.236061 -0.565572 14 6 0 1.576814 0.695807 0.225007 15 1 0 2.073028 1.235889 -0.576321 16 1 0 1.475242 1.241992 1.156043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3422195 3.4572691 2.2556508 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9931707846 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 0.001937 0.000093 0.016333 Ang= 1.88 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543893077 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0103 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 -0.000005498 -0.001072997 -0.000591501 2 1 -0.000029413 -0.000013821 -0.000017991 3 6 0.000415013 0.000569981 -0.000179485 4 1 -0.000036286 0.000035827 -0.000054798 5 6 -0.000235120 -0.000542937 0.000080317 6 1 0.000021323 -0.000010078 0.000005105 7 1 0.000022010 -0.000021037 0.000013973 8 6 -0.000132834 0.001103714 0.000809953 9 1 0.000013014 -0.000031941 0.000023635 10 1 -0.000039161 -0.000036917 -0.000054553 11 6 -0.000116184 0.000021309 0.000247159 12 1 -0.000034416 -0.000006502 -0.000002809 13 1 -0.000035198 0.000023560 0.000015353 14 6 0.000187584 0.000009388 -0.000336874 15 1 0.000035681 -0.000039088 0.000048123 16 1 -0.000030515 0.000011540 -0.000005607 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103714 RMS 0.000307154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001177068 RMS 0.000150912 Search for a saddle point. Step number 30 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 10 12 13 16 17 18 19 22 23 24 25 26 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03450 0.00113 0.00622 0.01094 0.01256 Eigenvalues --- 0.01583 0.01881 0.02308 0.02349 0.02904 Eigenvalues --- 0.03372 0.03440 0.04018 0.04327 0.04399 Eigenvalues --- 0.04867 0.05046 0.05247 0.05593 0.05794 Eigenvalues --- 0.06185 0.07701 0.08258 0.11137 0.11895 Eigenvalues --- 0.12104 0.13715 0.15484 0.28400 0.39028 Eigenvalues --- 0.39192 0.39240 0.39355 0.39435 0.39489 Eigenvalues --- 0.39550 0.39679 0.39726 0.39845 0.41639 Eigenvalues --- 0.46333 0.59757 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D43 D9 1 0.60122 0.59908 0.18118 -0.17616 -0.16481 D11 D14 D6 R14 D41 1 0.15592 0.14302 -0.14011 -0.09870 -0.09868 RFO step: Lambda0=1.495494393D-08 Lambda=-1.34841072D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00715149 RMS(Int)= 0.00002794 Iteration 2 RMS(Cart)= 0.00003535 RMS(Int)= 0.00000955 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05814 0.00001 0.00000 -0.00013 -0.00013 2.05801 R2 2.65905 0.00015 0.00000 0.00017 0.00018 2.65923 R3 2.61075 0.00118 0.00000 0.00622 0.00622 2.61698 R4 2.05805 -0.00001 0.00000 0.00008 0.00008 2.05813 R5 2.61488 -0.00053 0.00000 -0.00252 -0.00251 2.61237 R6 2.04858 -0.00002 0.00000 -0.00002 -0.00002 2.04855 R7 2.05473 0.00000 0.00000 0.00004 0.00004 2.05477 R8 4.29112 0.00001 0.00000 -0.00038 -0.00039 4.29074 R9 2.05469 0.00002 0.00000 -0.00004 -0.00004 2.05465 R10 2.04854 -0.00001 0.00000 -0.00010 -0.00010 2.04844 R11 4.29701 0.00003 0.00000 -0.00212 -0.00212 4.29489 R12 2.04893 -0.00002 0.00000 -0.00012 -0.00012 2.04881 R13 2.05276 0.00001 0.00000 0.00014 0.00014 2.05289 R14 2.61973 -0.00026 0.00000 -0.00090 -0.00091 2.61882 R15 2.05281 -0.00002 0.00000 -0.00013 -0.00013 2.05268 R16 2.04882 -0.00002 0.00000 -0.00001 -0.00001 2.04881 A1 2.05758 0.00006 0.00000 0.00101 0.00102 2.05859 A2 2.07101 0.00010 0.00000 0.00053 0.00054 2.07155 A3 2.13045 -0.00016 0.00000 -0.00148 -0.00149 2.12896 A4 2.05817 -0.00005 0.00000 -0.00098 -0.00098 2.05720 A5 2.12863 0.00016 0.00000 0.00183 0.00183 2.13045 A6 2.07163 -0.00011 0.00000 -0.00099 -0.00099 2.07064 A7 2.10545 0.00004 0.00000 0.00128 0.00128 2.10673 A8 2.09481 -0.00004 0.00000 -0.00077 -0.00076 2.09405 A9 1.78492 0.00003 0.00000 0.00178 0.00176 1.78668 A10 1.99793 0.00001 0.00000 -0.00054 -0.00054 1.99739 A11 1.47954 -0.00005 0.00000 -0.00082 -0.00082 1.47871 A12 1.82332 0.00001 0.00000 -0.00087 -0.00086 1.82246 A13 2.09534 0.00006 0.00000 0.00047 0.00048 2.09582 A14 2.10687 -0.00006 0.00000 -0.00226 -0.00226 2.10461 A15 1.78573 -0.00019 0.00000 -0.00308 -0.00309 1.78264 A16 1.99740 0.00002 0.00000 0.00150 0.00150 1.99890 A17 1.82339 0.00009 0.00000 0.00200 0.00201 1.82540 A18 1.47513 0.00008 0.00000 0.00186 0.00185 1.47699 A19 1.59635 -0.00013 0.00000 -0.00505 -0.00503 1.59132 A20 1.58305 0.00002 0.00000 0.00333 0.00335 1.58639 A21 1.90448 0.00013 0.00000 0.00189 0.00185 1.90633 A22 2.00950 0.00003 0.00000 -0.00068 -0.00068 2.00882 A23 2.09499 0.00003 0.00000 0.00100 0.00101 2.09600 A24 2.09428 -0.00006 0.00000 -0.00050 -0.00050 2.09378 A25 1.90365 0.00006 0.00000 -0.00067 -0.00072 1.90293 A26 1.58496 -0.00007 0.00000 -0.00266 -0.00264 1.58231 A27 1.59258 0.00002 0.00000 0.00332 0.00334 1.59592 A28 2.09386 0.00004 0.00000 0.00096 0.00096 2.09482 A29 2.09551 -0.00003 0.00000 -0.00085 -0.00085 2.09467 A30 2.01064 -0.00002 0.00000 -0.00010 -0.00010 2.01054 D1 -0.00112 0.00002 0.00000 -0.00078 -0.00077 -0.00189 D2 -2.90227 0.00001 0.00000 0.00004 0.00005 -2.90222 D3 2.90284 0.00000 0.00000 -0.00035 -0.00035 2.90249 D4 0.00169 -0.00001 0.00000 0.00047 0.00047 0.00216 D5 -0.11446 0.00003 0.00000 -0.00294 -0.00294 -0.11739 D6 -2.80459 0.00000 0.00000 -0.00260 -0.00260 -2.80719 D7 1.89182 0.00004 0.00000 -0.00245 -0.00244 1.88938 D8 -3.01666 0.00006 0.00000 -0.00343 -0.00342 -3.02008 D9 0.57639 0.00002 0.00000 -0.00309 -0.00309 0.57330 D10 -1.01039 0.00006 0.00000 -0.00294 -0.00293 -1.01331 D11 -0.57975 0.00000 0.00000 -0.00391 -0.00391 -0.58366 D12 3.01676 -0.00003 0.00000 -0.00370 -0.00371 3.01305 D13 1.01143 -0.00004 0.00000 -0.00353 -0.00354 1.00789 D14 2.80406 -0.00002 0.00000 -0.00309 -0.00309 2.80098 D15 0.11739 -0.00004 0.00000 -0.00288 -0.00288 0.11451 D16 -1.88794 -0.00005 0.00000 -0.00271 -0.00271 -1.89065 D17 1.27035 -0.00005 0.00000 0.01304 0.01304 1.28339 D18 -3.00280 -0.00002 0.00000 0.01234 0.01234 -2.99047 D19 -0.86943 -0.00005 0.00000 0.01363 0.01364 -0.85579 D20 -2.91414 -0.00001 0.00000 0.01422 0.01423 -2.89991 D21 -0.90410 0.00001 0.00000 0.01353 0.01352 -0.89058 D22 1.22928 -0.00002 0.00000 0.01482 0.01482 1.24410 D23 -0.92526 -0.00002 0.00000 0.01345 0.01346 -0.91180 D24 1.08478 0.00001 0.00000 0.01276 0.01275 1.09753 D25 -3.06503 -0.00002 0.00000 0.01405 0.01405 -3.05098 D26 0.85811 -0.00005 0.00000 0.01339 0.01339 0.87149 D27 2.99163 -0.00002 0.00000 0.01317 0.01316 3.00479 D28 -1.28042 -0.00004 0.00000 0.01307 0.01307 -1.26735 D29 3.05471 -0.00003 0.00000 0.01338 0.01337 3.06808 D30 -1.09495 -0.00001 0.00000 0.01315 0.01315 -1.08180 D31 0.91619 -0.00003 0.00000 0.01305 0.01305 0.92924 D32 -1.24120 0.00000 0.00000 0.01539 0.01539 -1.22581 D33 0.89232 0.00003 0.00000 0.01516 0.01516 0.90749 D34 2.90346 0.00001 0.00000 0.01507 0.01507 2.91853 D35 0.00653 -0.00012 0.00000 -0.01528 -0.01529 -0.00876 D36 -1.78265 -0.00010 0.00000 -0.01197 -0.01197 -1.79462 D37 1.80605 -0.00008 0.00000 -0.01199 -0.01200 1.79405 D38 -1.79805 -0.00005 0.00000 -0.01072 -0.01071 -1.80876 D39 2.69596 -0.00003 0.00000 -0.00740 -0.00739 2.68857 D40 0.00148 -0.00001 0.00000 -0.00742 -0.00742 -0.00594 D41 1.79407 -0.00004 0.00000 -0.01010 -0.01010 1.78397 D42 0.00489 -0.00001 0.00000 -0.00678 -0.00678 -0.00189 D43 -2.68959 0.00000 0.00000 -0.00680 -0.00681 -2.69640 Item Value Threshold Converged? Maximum Force 0.001177 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.022608 0.001800 NO RMS Displacement 0.007151 0.001200 NO Predicted change in Energy=-6.768146D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.746416 1.751053 0.040301 2 1 0 -3.005371 0.778765 0.456995 3 6 0 -2.089283 1.781642 -1.203673 4 1 0 -1.870552 0.830682 -1.687418 5 6 0 -1.476658 2.924792 -1.682156 6 1 0 -1.882507 3.904987 -1.459302 7 1 0 -0.877401 2.881379 -2.588419 8 6 0 -2.820458 2.866031 0.858308 9 1 0 -3.235144 2.780655 1.859762 10 1 0 -2.876890 3.860711 0.431162 11 6 0 0.016587 3.400426 -0.039161 12 1 0 0.650075 2.575576 -0.345375 13 1 0 0.247727 4.355524 -0.502311 14 6 0 -0.627427 3.363774 1.187377 15 1 0 -0.899435 4.289498 1.686316 16 1 0 -0.502700 2.507081 1.840045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089053 0.000000 3 C 1.407206 2.145412 0.000000 4 H 2.144582 2.426730 1.089118 0.000000 5 C 2.440657 3.393871 1.382407 2.130839 0.000000 6 H 2.763074 3.834877 2.148650 3.082780 1.084048 7 H 3.417751 4.268933 2.143736 2.450205 1.087339 8 C 1.384845 2.133525 2.441778 3.394951 2.874579 9 H 2.146945 2.455222 3.419891 4.271650 3.957048 10 H 2.149524 3.084731 2.759626 3.831732 2.702352 11 C 3.218840 4.031316 2.900214 3.589099 2.270560 12 H 3.516353 4.151459 2.978438 3.346535 2.536125 13 H 4.005320 4.929109 3.546603 4.279731 2.532298 14 C 2.899442 3.587527 3.218273 4.028195 3.024585 15 H 3.544631 4.274511 4.007133 4.928342 3.679975 16 H 2.974041 3.341148 3.508237 4.138155 3.678175 6 7 8 9 10 6 H 0.000000 7 H 1.825628 0.000000 8 C 2.707488 3.956720 0.000000 9 H 3.756318 5.035415 1.087273 0.000000 10 H 2.136495 3.751655 1.083986 1.826407 0.000000 11 C 2.424446 2.750880 3.023219 3.816252 2.967369 12 H 3.069550 2.730924 3.684809 4.472093 3.833284 13 H 2.378384 2.791212 3.672006 4.493327 3.298400 14 C 2.978765 3.814686 2.272756 2.755416 2.424643 15 H 3.318010 4.500738 2.530254 2.786077 2.381092 16 H 3.839752 4.460022 2.542569 2.746176 3.074743 11 12 13 14 15 11 C 0.000000 12 H 1.084182 0.000000 13 H 1.086344 1.831591 0.000000 14 C 1.385819 2.145366 2.145811 0.000000 15 H 2.146350 3.076732 2.471927 1.086230 0.000000 16 H 2.144560 2.471769 3.076769 1.084184 1.832496 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322735 0.704030 0.289947 2 1 0 -1.870075 1.214509 1.081064 3 6 0 -1.323017 -0.703176 0.289857 4 1 0 -1.869503 -1.212220 1.082578 5 6 0 -0.447135 -1.437214 -0.488003 6 1 0 -0.128536 -1.071997 -1.457679 7 1 0 -0.393698 -2.517266 -0.374256 8 6 0 -0.445882 1.437363 -0.491813 9 1 0 -0.393916 2.518138 -0.385096 10 1 0 -0.123767 1.064493 -1.457336 11 6 0 1.576426 -0.692905 0.223789 12 1 0 1.476152 -1.241531 1.153523 13 1 0 2.075179 -1.231077 -0.577310 14 6 0 1.576092 0.692894 0.231240 15 1 0 2.075735 1.240806 -0.562513 16 1 0 1.469933 1.230193 1.166918 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3397348 3.4587322 2.2558153 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9783031259 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000052 0.000126 0.001025 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543889877 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0103 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 -0.000253528 0.001415142 0.000745430 2 1 -0.000077141 0.000036244 -0.000009604 3 6 -0.000119078 -0.000774899 0.000577469 4 1 -0.000032344 -0.000014476 -0.000021325 5 6 0.000281989 0.000674113 -0.000354053 6 1 -0.000021966 -0.000007443 0.000083523 7 1 -0.000024572 0.000033708 -0.000022465 8 6 0.000357048 -0.001293967 -0.001029770 9 1 0.000086044 -0.000072280 0.000014477 10 1 -0.000152370 0.000005503 0.000050124 11 6 0.000251108 0.000094932 -0.000327860 12 1 -0.000024395 -0.000061397 0.000091073 13 1 -0.000010305 0.000012704 0.000027853 14 6 -0.000268592 -0.000102724 0.000086919 15 1 0.000027777 0.000012686 0.000008674 16 1 -0.000019677 0.000042153 0.000079535 ------------------------------------------------------------------- Cartesian Forces: Max 0.001415142 RMS 0.000393771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001555582 RMS 0.000196912 Search for a saddle point. Step number 31 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 10 12 13 17 18 19 23 24 25 26 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03447 -0.00198 0.00528 0.01099 0.01569 Eigenvalues --- 0.01599 0.01882 0.02309 0.02376 0.02960 Eigenvalues --- 0.03369 0.03460 0.03926 0.04343 0.04425 Eigenvalues --- 0.04901 0.05080 0.05355 0.05622 0.05789 Eigenvalues --- 0.06244 0.07686 0.08261 0.11154 0.11906 Eigenvalues --- 0.12127 0.13747 0.15539 0.30797 0.39029 Eigenvalues --- 0.39192 0.39243 0.39355 0.39438 0.39492 Eigenvalues --- 0.39551 0.39679 0.39726 0.39863 0.41633 Eigenvalues --- 0.46339 0.59769 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D43 D9 1 -0.60128 -0.59778 -0.18054 0.17442 0.16211 D11 D14 D6 R14 D41 1 -0.15674 -0.14707 0.13983 0.09901 0.09673 RFO step: Lambda0=4.034236849D-08 Lambda=-1.97916584D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08272412 RMS(Int)= 0.00363509 Iteration 2 RMS(Cart)= 0.00456337 RMS(Int)= 0.00109932 Iteration 3 RMS(Cart)= 0.00000424 RMS(Int)= 0.00109931 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05801 -0.00002 0.00000 0.00075 0.00075 2.05876 R2 2.65923 -0.00012 0.00000 -0.00026 0.00052 2.65975 R3 2.61698 -0.00156 0.00000 -0.05839 -0.05811 2.55887 R4 2.05813 0.00002 0.00000 -0.00052 -0.00052 2.05761 R5 2.61237 0.00072 0.00000 0.02867 0.02922 2.64159 R6 2.04855 0.00002 0.00000 0.00078 0.00078 2.04934 R7 2.05477 0.00000 0.00000 0.00055 0.00055 2.05533 R8 4.29074 -0.00004 0.00000 -0.10149 -0.10208 4.18865 R9 2.05465 -0.00001 0.00000 -0.00008 -0.00008 2.05457 R10 2.04844 -0.00001 0.00000 -0.00057 -0.00057 2.04787 R11 4.29489 -0.00005 0.00000 0.07111 0.07120 4.36609 R12 2.04881 0.00001 0.00000 -0.00035 -0.00035 2.04846 R13 2.05289 0.00000 0.00000 0.00119 0.00119 2.05409 R14 2.61882 0.00021 0.00000 0.00577 0.00494 2.62376 R15 2.05268 0.00001 0.00000 -0.00186 -0.00186 2.05081 R16 2.04881 0.00001 0.00000 -0.00060 -0.00060 2.04821 A1 2.05859 -0.00006 0.00000 -0.00789 -0.00750 2.05109 A2 2.07155 -0.00010 0.00000 0.00224 0.00261 2.07416 A3 2.12896 0.00017 0.00000 0.00995 0.00887 2.13783 A4 2.05720 0.00007 0.00000 -0.00029 -0.00015 2.05704 A5 2.13045 -0.00013 0.00000 0.00603 0.00530 2.13575 A6 2.07064 0.00007 0.00000 -0.00715 -0.00670 2.06395 A7 2.10673 -0.00009 0.00000 -0.00216 -0.00281 2.10391 A8 2.09405 0.00009 0.00000 -0.01438 -0.01394 2.08011 A9 1.78668 -0.00009 0.00000 0.04367 0.04144 1.82812 A10 1.99739 0.00001 0.00000 0.00189 0.00174 1.99913 A11 1.47871 0.00004 0.00000 0.01021 0.01022 1.48894 A12 1.82246 0.00001 0.00000 -0.02066 -0.01885 1.80361 A13 2.09582 -0.00011 0.00000 0.00799 0.00833 2.10414 A14 2.10461 0.00007 0.00000 0.01087 0.00983 2.11444 A15 1.78264 0.00022 0.00000 -0.03006 -0.03176 1.75088 A16 1.99890 0.00000 0.00000 0.00076 0.00045 1.99935 A17 1.82540 -0.00011 0.00000 0.00329 0.00430 1.82970 A18 1.47699 -0.00001 0.00000 -0.01750 -0.01693 1.46005 A19 1.59132 0.00018 0.00000 -0.00052 0.00175 1.59307 A20 1.58639 0.00001 0.00000 0.03799 0.04061 1.62701 A21 1.90633 -0.00019 0.00000 0.01167 0.00633 1.91266 A22 2.00882 0.00004 0.00000 0.01282 0.01201 2.02083 A23 2.09600 -0.00009 0.00000 -0.00467 -0.00447 2.09153 A24 2.09378 0.00006 0.00000 -0.02798 -0.02809 2.06569 A25 1.90293 0.00003 0.00000 -0.00688 -0.01148 1.89145 A26 1.58231 0.00008 0.00000 -0.06210 -0.06020 1.52211 A27 1.59592 -0.00010 0.00000 0.00459 0.00678 1.60270 A28 2.09482 -0.00005 0.00000 0.01132 0.01054 2.10536 A29 2.09467 0.00007 0.00000 0.01459 0.01429 2.10896 A30 2.01054 -0.00003 0.00000 0.00096 0.00010 2.01064 D1 -0.00189 0.00004 0.00000 -0.02958 -0.02988 -0.03177 D2 -2.90222 -0.00004 0.00000 -0.02182 -0.02159 -2.92382 D3 2.90249 0.00003 0.00000 -0.00856 -0.00947 2.89302 D4 0.00216 -0.00005 0.00000 -0.00080 -0.00119 0.00097 D5 -0.11739 0.00003 0.00000 0.04363 0.04379 -0.07361 D6 -2.80719 0.00013 0.00000 -0.00652 -0.00712 -2.81432 D7 1.88938 0.00000 0.00000 0.02962 0.02993 1.91930 D8 -3.02008 0.00004 0.00000 0.02377 0.02443 -2.99565 D9 0.57330 0.00014 0.00000 -0.02639 -0.02648 0.54682 D10 -1.01331 0.00001 0.00000 0.00975 0.01057 -1.00274 D11 -0.58366 0.00011 0.00000 -0.05890 -0.05909 -0.64275 D12 3.01305 0.00008 0.00000 -0.02233 -0.02339 2.98967 D13 1.00789 0.00008 0.00000 -0.02115 -0.02270 0.98519 D14 2.80098 0.00002 0.00000 -0.05202 -0.05165 2.74932 D15 0.11451 0.00000 0.00000 -0.01544 -0.01595 0.09855 D16 -1.89065 0.00000 0.00000 -0.01427 -0.01527 -1.90592 D17 1.28339 0.00004 0.00000 0.16166 0.16151 1.44490 D18 -2.99047 0.00008 0.00000 0.17561 0.17529 -2.81518 D19 -0.85579 0.00011 0.00000 0.16407 0.16404 -0.69175 D20 -2.89991 -0.00005 0.00000 0.16241 0.16261 -2.73730 D21 -0.89058 0.00000 0.00000 0.17636 0.17639 -0.71419 D22 1.24410 0.00002 0.00000 0.16483 0.16514 1.40924 D23 -0.91180 -0.00003 0.00000 0.16655 0.16649 -0.74531 D24 1.09753 0.00002 0.00000 0.18050 0.18027 1.27780 D25 -3.05098 0.00004 0.00000 0.16897 0.16903 -2.88195 D26 0.87149 0.00007 0.00000 0.13184 0.13102 1.00251 D27 3.00479 0.00006 0.00000 0.11673 0.11687 3.12166 D28 -1.26735 0.00003 0.00000 0.11575 0.11555 -1.15180 D29 3.06808 0.00000 0.00000 0.12802 0.12740 -3.08770 D30 -1.08180 -0.00001 0.00000 0.11291 0.11326 -0.96854 D31 0.92924 -0.00004 0.00000 0.11193 0.11194 1.04117 D32 -1.22581 0.00000 0.00000 0.12460 0.12379 -1.10203 D33 0.90749 -0.00001 0.00000 0.10949 0.10964 1.01713 D34 2.91853 -0.00004 0.00000 0.10850 0.10832 3.02685 D35 -0.00876 0.00016 0.00000 -0.15680 -0.15682 -0.16558 D36 -1.79462 0.00006 0.00000 -0.07998 -0.07924 -1.87386 D37 1.79405 0.00009 0.00000 -0.14852 -0.14916 1.64490 D38 -1.80876 0.00010 0.00000 -0.16174 -0.16107 -1.96984 D39 2.68857 0.00000 0.00000 -0.08492 -0.08350 2.60507 D40 -0.00594 0.00003 0.00000 -0.15346 -0.15341 -0.15936 D41 1.78397 0.00007 0.00000 -0.11501 -0.11593 1.66803 D42 -0.00189 -0.00003 0.00000 -0.03819 -0.03836 -0.04024 D43 -2.69640 0.00000 0.00000 -0.10674 -0.10827 -2.80467 Item Value Threshold Converged? Maximum Force 0.001556 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.288865 0.001800 NO RMS Displacement 0.082391 0.001200 NO Predicted change in Energy=-6.053295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778425 1.782125 0.065297 2 1 0 -3.085629 0.822714 0.480099 3 6 0 -2.094138 1.769738 -1.164579 4 1 0 -1.882326 0.803334 -1.619302 5 6 0 -1.433448 2.895498 -1.664775 6 1 0 -1.847834 3.887211 -1.520388 7 1 0 -0.803436 2.792956 -2.545406 8 6 0 -2.845797 2.884272 0.849072 9 1 0 -3.263863 2.825356 1.850979 10 1 0 -2.845888 3.878898 0.418845 11 6 0 0.001187 3.461357 -0.072710 12 1 0 0.718139 2.728437 -0.424651 13 1 0 0.127004 4.469420 -0.459354 14 6 0 -0.596216 3.301685 1.170414 15 1 0 -0.894355 4.165621 1.755631 16 1 0 -0.470825 2.383955 1.733277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089451 0.000000 3 C 1.407480 2.141232 0.000000 4 H 2.144505 2.419875 1.088841 0.000000 5 C 2.457990 3.409783 1.397871 2.140259 0.000000 6 H 2.794957 3.863318 2.161240 3.085656 1.084462 7 H 3.426097 4.271293 2.149319 2.445459 1.087631 8 C 1.354094 2.108005 2.421150 3.369191 2.883450 9 H 2.124297 2.433445 3.402378 4.247360 3.964324 10 H 2.127441 3.066185 2.742428 3.813343 2.702505 11 C 3.250402 4.098350 2.905880 3.606197 2.216540 12 H 3.655341 4.349598 3.061944 3.449004 2.489005 13 H 3.992284 4.949954 3.566384 4.338557 2.522951 14 C 2.879650 3.580364 3.169042 3.959590 2.983998 15 H 3.476781 4.195676 3.963252 4.865309 3.688227 16 H 2.910219 3.293195 3.377866 3.966168 3.568625 6 7 8 9 10 6 H 0.000000 7 H 1.827245 0.000000 8 C 2.759739 3.962583 0.000000 9 H 3.807728 5.038150 1.087229 0.000000 10 H 2.181010 3.760009 1.083686 1.826379 0.000000 11 C 2.386630 2.684847 3.047627 3.842608 2.919213 12 H 3.021194 2.610930 3.787914 4.587399 3.838923 13 H 2.316192 2.833349 3.614169 4.420245 3.155636 14 C 3.024864 3.756204 2.310435 2.793994 2.441118 15 H 3.423294 4.515684 2.504362 2.723963 2.382790 16 H 3.839567 4.311038 2.583144 2.830151 3.098954 11 12 13 14 15 11 C 0.000000 12 H 1.083999 0.000000 13 H 1.086975 1.838931 0.000000 14 C 1.388432 2.144848 2.131384 0.000000 15 H 2.154256 3.069082 2.457973 1.085243 0.000000 16 H 2.155268 2.487761 3.084509 1.083867 1.831451 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420597 0.517993 0.259425 2 1 0 -2.073746 0.944835 1.019758 3 6 0 -1.195993 -0.870851 0.300238 4 1 0 -1.661089 -1.438074 1.104923 5 6 0 -0.191774 -1.488935 -0.450467 6 1 0 0.043607 -1.139358 -1.449692 7 1 0 0.031455 -2.538833 -0.274895 8 6 0 -0.681423 1.352018 -0.509727 9 1 0 -0.789313 2.429960 -0.417701 10 1 0 -0.260418 1.020357 -1.451603 11 6 0 1.677046 -0.460950 0.152694 12 1 0 1.769644 -1.091649 1.029448 13 1 0 2.217747 -0.794810 -0.729176 14 6 0 1.433579 0.897813 0.301797 15 1 0 1.808242 1.609835 -0.426492 16 1 0 1.188844 1.315208 1.271670 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3577640 3.4749711 2.2611401 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3747192391 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.24D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997009 -0.001854 0.000700 -0.077258 Ang= -8.86 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542052199 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0101 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 0.001386415 -0.021747916 -0.016749065 2 1 0.000736536 -0.000400782 0.000160422 3 6 0.004923918 0.007527133 -0.005722211 4 1 0.000221190 -0.000058941 0.000223842 5 6 -0.005541969 -0.008827362 0.003781309 6 1 -0.000356098 -0.000283981 0.000311443 7 1 -0.000968992 0.000611342 -0.000486077 8 6 -0.000073494 0.021953413 0.015519261 9 1 -0.000588174 0.000267340 0.000004384 10 1 0.000116491 0.000483766 0.000096175 11 6 -0.001972555 -0.000653477 0.004670876 12 1 -0.000443805 -0.000205148 -0.000856868 13 1 0.001991948 -0.000764190 -0.000761566 14 6 -0.001680666 0.001549309 -0.000384772 15 1 0.000673495 0.000501258 0.000006840 16 1 0.001575762 0.000048236 0.000186009 ------------------------------------------------------------------- Cartesian Forces: Max 0.021953413 RMS 0.006053594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026103709 RMS 0.003159041 Search for a saddle point. Step number 32 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 27 28 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03471 -0.00422 0.00164 0.01129 0.01563 Eigenvalues --- 0.01601 0.01883 0.02304 0.02379 0.02998 Eigenvalues --- 0.03346 0.03473 0.03933 0.04336 0.04449 Eigenvalues --- 0.04916 0.05065 0.05393 0.05622 0.05789 Eigenvalues --- 0.06235 0.07682 0.08258 0.11167 0.12021 Eigenvalues --- 0.12102 0.13744 0.15576 0.33576 0.39029 Eigenvalues --- 0.39192 0.39252 0.39357 0.39440 0.39495 Eigenvalues --- 0.39551 0.39679 0.39726 0.39903 0.41635 Eigenvalues --- 0.46276 0.59689 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D11 D43 1 -0.62691 -0.56676 -0.18730 -0.17242 0.16688 D14 D9 D6 A11 R14 1 -0.15738 0.15203 0.13543 0.10009 0.09850 RFO step: Lambda0=3.022822251D-05 Lambda=-4.83956706D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.03516472 RMS(Int)= 0.00161422 Iteration 2 RMS(Cart)= 0.00172985 RMS(Int)= 0.00068744 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00068744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05876 0.00021 0.00000 -0.00039 -0.00039 2.05838 R2 2.65975 -0.00098 0.00000 -0.00086 -0.00098 2.65877 R3 2.55887 0.02610 0.00000 0.06826 0.06811 2.62698 R4 2.05761 0.00000 0.00000 0.00063 0.00063 2.05824 R5 2.64159 -0.00984 0.00000 -0.02550 -0.02547 2.61612 R6 2.04934 -0.00008 0.00000 0.00220 0.00220 2.05154 R7 2.05533 -0.00023 0.00000 0.00171 0.00171 2.05703 R8 4.18865 0.00284 0.00000 -0.13055 -0.13039 4.05826 R9 2.05457 0.00022 0.00000 -0.00160 -0.00160 2.05296 R10 2.04787 0.00041 0.00000 -0.00177 -0.00177 2.04610 R11 4.36609 -0.00084 0.00000 0.21080 0.21072 4.57681 R12 2.04846 0.00013 0.00000 0.00293 0.00293 2.05139 R13 2.05409 -0.00021 0.00000 0.00225 0.00225 2.05633 R14 2.62376 -0.00153 0.00000 -0.00989 -0.00977 2.61399 R15 2.05081 0.00021 0.00000 -0.00187 -0.00187 2.04894 R16 2.04821 0.00024 0.00000 -0.00087 -0.00087 2.04734 A1 2.05109 0.00091 0.00000 0.01084 0.01087 2.06196 A2 2.07416 0.00117 0.00000 -0.00889 -0.00887 2.06529 A3 2.13783 -0.00216 0.00000 0.00335 0.00296 2.14079 A4 2.05704 -0.00034 0.00000 -0.00584 -0.00593 2.05112 A5 2.13575 0.00028 0.00000 -0.00842 -0.00870 2.12705 A6 2.06395 0.00000 0.00000 0.00656 0.00636 2.07030 A7 2.10391 0.00129 0.00000 -0.00285 -0.00556 2.09836 A8 2.08011 -0.00186 0.00000 -0.01772 -0.01803 2.06207 A9 1.82812 0.00191 0.00000 0.03796 0.03814 1.86626 A10 1.99913 0.00010 0.00000 -0.01470 -0.01495 1.98418 A11 1.48894 -0.00112 0.00000 0.06147 0.06115 1.55008 A12 1.80361 0.00036 0.00000 -0.02298 -0.02281 1.78080 A13 2.10414 0.00119 0.00000 0.00325 0.00302 2.10717 A14 2.11444 -0.00082 0.00000 0.00782 0.00581 2.12025 A15 1.75088 -0.00170 0.00000 -0.02794 -0.02769 1.72319 A16 1.99935 -0.00029 0.00000 0.01359 0.01346 2.01281 A17 1.82970 0.00048 0.00000 0.02168 0.02170 1.85140 A18 1.46005 0.00090 0.00000 -0.05787 -0.05784 1.40221 A19 1.59307 -0.00297 0.00000 0.03194 0.03068 1.62375 A20 1.62701 0.00031 0.00000 0.00438 0.00460 1.63160 A21 1.91266 0.00282 0.00000 0.05768 0.05779 1.97045 A22 2.02083 -0.00061 0.00000 -0.04097 -0.04198 1.97885 A23 2.09153 0.00143 0.00000 0.00601 0.00306 2.09459 A24 2.06569 -0.00101 0.00000 -0.01362 -0.01500 2.05069 A25 1.89145 -0.00199 0.00000 -0.05913 -0.05895 1.83250 A26 1.52211 0.00007 0.00000 -0.01190 -0.01220 1.50992 A27 1.60270 0.00270 0.00000 -0.01332 -0.01376 1.58894 A28 2.10536 0.00067 0.00000 0.00428 0.00258 2.10795 A29 2.10896 -0.00115 0.00000 0.00168 -0.00031 2.10865 A30 2.01064 0.00029 0.00000 0.02693 0.02603 2.03667 D1 -0.03177 -0.00036 0.00000 -0.03525 -0.03517 -0.06694 D2 -2.92382 -0.00013 0.00000 -0.00056 -0.00068 -2.92450 D3 2.89302 -0.00065 0.00000 -0.00809 -0.00777 2.88525 D4 0.00097 -0.00041 0.00000 0.02660 0.02673 0.02769 D5 -0.07361 -0.00060 0.00000 0.03310 0.03311 -0.04049 D6 -2.81432 -0.00079 0.00000 -0.04242 -0.04255 -2.85686 D7 1.91930 -0.00069 0.00000 0.04136 0.04142 1.96073 D8 -2.99565 -0.00028 0.00000 0.00323 0.00331 -2.99235 D9 0.54682 -0.00046 0.00000 -0.07229 -0.07235 0.47447 D10 -1.00274 -0.00036 0.00000 0.01149 0.01162 -0.99112 D11 -0.64275 -0.00086 0.00000 -0.08449 -0.08424 -0.72699 D12 2.98967 0.00019 0.00000 0.00044 0.00025 2.98992 D13 0.98519 -0.00065 0.00000 0.01136 0.01150 0.99669 D14 2.74932 -0.00058 0.00000 -0.04798 -0.04768 2.70164 D15 0.09855 0.00048 0.00000 0.03695 0.03681 0.13537 D16 -1.90592 -0.00037 0.00000 0.04787 0.04805 -1.85787 D17 1.44490 -0.00145 0.00000 0.01629 0.01608 1.46098 D18 -2.81518 -0.00227 0.00000 -0.02223 -0.02324 -2.83842 D19 -0.69175 -0.00243 0.00000 -0.01874 -0.01984 -0.71159 D20 -2.73730 -0.00029 0.00000 0.03138 0.03279 -2.70451 D21 -0.71419 -0.00111 0.00000 -0.00714 -0.00654 -0.72073 D22 1.40924 -0.00127 0.00000 -0.00365 -0.00314 1.40610 D23 -0.74531 -0.00043 0.00000 0.02961 0.03011 -0.71519 D24 1.27780 -0.00124 0.00000 -0.00891 -0.00922 1.26859 D25 -2.88195 -0.00140 0.00000 -0.00542 -0.00581 -2.88777 D26 1.00251 -0.00144 0.00000 -0.02764 -0.02714 0.97537 D27 3.12166 -0.00099 0.00000 -0.03599 -0.03522 3.08645 D28 -1.15180 -0.00081 0.00000 -0.00865 -0.00849 -1.16029 D29 -3.08770 -0.00069 0.00000 -0.02780 -0.02775 -3.11545 D30 -0.96854 -0.00024 0.00000 -0.03615 -0.03582 -1.00436 D31 1.04117 -0.00006 0.00000 -0.00881 -0.00909 1.03208 D32 -1.10203 -0.00078 0.00000 -0.02775 -0.02836 -1.13038 D33 1.01713 -0.00033 0.00000 -0.03610 -0.03643 0.98070 D34 3.02685 -0.00014 0.00000 -0.00877 -0.00970 3.01715 D35 -0.16558 -0.00239 0.00000 0.00784 0.00783 -0.15775 D36 -1.87386 -0.00147 0.00000 0.05881 0.05900 -1.81486 D37 1.64490 -0.00093 0.00000 -0.04930 -0.04919 1.59571 D38 -1.96984 -0.00127 0.00000 -0.07423 -0.07425 -2.04408 D39 2.60507 -0.00036 0.00000 -0.02325 -0.02308 2.58199 D40 -0.15936 0.00019 0.00000 -0.13136 -0.13127 -0.29063 D41 1.66803 -0.00067 0.00000 0.04406 0.04364 1.71168 D42 -0.04024 0.00025 0.00000 0.09504 0.09481 0.05457 D43 -2.80467 0.00079 0.00000 -0.01307 -0.01338 -2.81806 Item Value Threshold Converged? Maximum Force 0.026104 0.000450 NO RMS Force 0.003159 0.000300 NO Maximum Displacement 0.125900 0.001800 NO RMS Displacement 0.036144 0.001200 NO Predicted change in Energy=-1.972075D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.797517 1.764776 0.044189 2 1 0 -3.126179 0.805597 0.442201 3 6 0 -2.091974 1.771506 -1.173064 4 1 0 -1.855183 0.808215 -1.622845 5 6 0 -1.422218 2.896246 -1.623537 6 1 0 -1.875709 3.877840 -1.526542 7 1 0 -0.779167 2.795927 -2.496078 8 6 0 -2.898749 2.886680 0.858786 9 1 0 -3.330487 2.813721 1.853022 10 1 0 -2.840297 3.888239 0.451585 11 6 0 -0.018252 3.442838 -0.093164 12 1 0 0.728239 2.737874 -0.445580 13 1 0 0.118614 4.448669 -0.485175 14 6 0 -0.538014 3.319963 1.182833 15 1 0 -0.843503 4.195846 1.744179 16 1 0 -0.425455 2.398640 1.741639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089245 0.000000 3 C 1.406962 2.147474 0.000000 4 H 2.140561 2.424840 1.089175 0.000000 5 C 2.439873 3.397288 1.384391 2.132448 0.000000 6 H 2.789617 3.857240 2.146709 3.071204 1.085628 7 H 3.404403 4.254804 2.126796 2.423086 1.088534 8 C 1.390139 2.134519 2.454163 3.401108 2.888280 9 H 2.157827 2.462664 3.431810 4.275537 3.966706 10 H 2.162614 3.095884 2.771287 3.841908 2.702060 11 C 3.249472 4.111065 2.873996 3.557454 2.147539 12 H 3.690223 4.402088 3.068664 3.432726 2.457057 13 H 3.998416 4.965952 3.539363 4.294540 2.465775 14 C 2.969928 3.683635 3.219124 3.989441 2.972720 15 H 3.552217 4.289469 3.993296 4.882253 3.655870 16 H 2.984929 3.394147 3.415564 3.986644 3.544793 6 7 8 9 10 6 H 0.000000 7 H 1.820149 0.000000 8 C 2.778272 3.969379 0.000000 9 H 3.830166 5.042243 1.086382 0.000000 10 H 2.200800 3.759005 1.082751 1.832730 0.000000 11 C 2.386199 2.602207 3.084280 3.892855 2.908448 12 H 3.041142 2.545620 3.857273 4.665037 3.855216 13 H 2.321124 2.753415 3.653837 4.476217 3.153848 14 C 3.072680 3.723863 2.421944 2.916048 2.481565 15 H 3.444444 4.465836 2.592658 2.847315 2.398459 16 H 3.869402 4.270970 2.671104 2.936649 3.116826 11 12 13 14 15 11 C 0.000000 12 H 1.085550 0.000000 13 H 1.088164 1.816598 0.000000 14 C 1.383264 2.143351 2.118346 0.000000 15 H 2.150323 3.064491 2.441232 1.084253 0.000000 16 H 2.150038 2.496000 3.075277 1.083406 1.845188 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464314 0.442542 0.277981 2 1 0 -2.148080 0.824090 1.035173 3 6 0 -1.156816 -0.930326 0.292837 4 1 0 -1.570293 -1.529940 1.102653 5 6 0 -0.118091 -1.454911 -0.457095 6 1 0 0.047596 -1.114564 -1.474592 7 1 0 0.159715 -2.494535 -0.293046 8 6 0 -0.773929 1.357451 -0.508655 9 1 0 -0.941969 2.424809 -0.395809 10 1 0 -0.291624 1.059502 -1.431129 11 6 0 1.666317 -0.416145 0.133480 12 1 0 1.828679 -1.063161 0.989884 13 1 0 2.218620 -0.724865 -0.751819 14 6 0 1.463451 0.939507 0.319151 15 1 0 1.799830 1.657265 -0.420631 16 1 0 1.197817 1.332684 1.293121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3608455 3.4016113 2.2351454 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5059683732 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.35D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 -0.007618 -0.003269 -0.018930 Ang= -2.37 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541525413 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0103 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 -0.003343107 0.008485233 0.004858585 2 1 0.000793296 -0.000001407 0.000268598 3 6 -0.000278050 -0.003889383 0.004479624 4 1 -0.000072021 0.000010275 0.000014237 5 6 0.000878833 0.002280909 -0.006266939 6 1 0.000621349 -0.000035209 0.002132790 7 1 -0.000738650 0.001445205 -0.000586637 8 6 0.005805609 -0.008003441 -0.004664329 9 1 -0.000993411 -0.000358778 -0.000332651 10 1 -0.000661789 -0.000082868 -0.000413017 11 6 0.006439355 0.004440211 -0.000931056 12 1 -0.002452283 -0.002703317 -0.000038662 13 1 0.000625432 -0.000132127 -0.000518714 14 6 -0.007971115 -0.001942314 -0.000880500 15 1 0.000066966 -0.000277389 0.001113803 16 1 0.001279587 0.000764399 0.001764866 ------------------------------------------------------------------- Cartesian Forces: Max 0.008485233 RMS 0.003122749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009775983 RMS 0.001452817 Search for a saddle point. Step number 33 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 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03490 -0.00240 0.00382 0.01139 0.01562 Eigenvalues --- 0.01605 0.01886 0.02299 0.02377 0.03010 Eigenvalues --- 0.03305 0.03511 0.03935 0.04289 0.04525 Eigenvalues --- 0.04946 0.05054 0.05455 0.05658 0.05810 Eigenvalues --- 0.06239 0.07657 0.08256 0.11221 0.12040 Eigenvalues --- 0.12171 0.13764 0.15580 0.37645 0.39030 Eigenvalues --- 0.39193 0.39274 0.39359 0.39451 0.39533 Eigenvalues --- 0.39560 0.39680 0.39726 0.40152 0.41713 Eigenvalues --- 0.46302 0.59684 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D43 D9 1 -0.60354 -0.59311 -0.18556 0.16660 0.16255 D11 D14 D6 D36 R3 1 -0.16036 -0.15013 0.14219 -0.10158 0.10020 RFO step: Lambda0=9.649556987D-09 Lambda=-4.10997353D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.434 Iteration 1 RMS(Cart)= 0.03457893 RMS(Int)= 0.00101673 Iteration 2 RMS(Cart)= 0.00079008 RMS(Int)= 0.00069916 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00069916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05838 -0.00014 0.00000 -0.00049 -0.00049 2.05789 R2 2.65877 0.00007 0.00000 0.00052 0.00087 2.65964 R3 2.62698 -0.00978 0.00000 0.01308 0.01328 2.64026 R4 2.05824 -0.00003 0.00000 0.00024 0.00024 2.05848 R5 2.61612 0.00463 0.00000 -0.01215 -0.01197 2.60415 R6 2.05154 -0.00010 0.00000 -0.00183 -0.00183 2.04971 R7 2.05703 -0.00010 0.00000 -0.00114 -0.00114 2.05589 R8 4.05826 0.00099 0.00000 0.18438 0.18425 4.24251 R9 2.05296 0.00011 0.00000 0.00083 0.00083 2.05380 R10 2.04610 0.00004 0.00000 0.00146 0.00146 2.04756 R11 4.57681 -0.00266 0.00000 -0.18890 -0.18900 4.38781 R12 2.05139 0.00008 0.00000 -0.00204 -0.00204 2.04935 R13 2.05633 0.00014 0.00000 -0.00184 -0.00184 2.05449 R14 2.61399 0.00377 0.00000 -0.00261 -0.00296 2.61103 R15 2.04894 0.00034 0.00000 0.00168 0.00168 2.05062 R16 2.04734 0.00039 0.00000 0.00109 0.00109 2.04843 A1 2.06196 -0.00053 0.00000 0.00216 0.00184 2.06381 A2 2.06529 -0.00052 0.00000 0.00264 0.00227 2.06756 A3 2.14079 0.00105 0.00000 -0.01042 -0.01027 2.13052 A4 2.05112 -0.00013 0.00000 0.00262 0.00231 2.05343 A5 2.12705 0.00066 0.00000 0.00365 0.00379 2.13085 A6 2.07030 -0.00033 0.00000 0.00205 0.00174 2.07204 A7 2.09836 -0.00019 0.00000 0.01497 0.01233 2.11069 A8 2.06207 0.00115 0.00000 0.01394 0.01370 2.07577 A9 1.86626 -0.00204 0.00000 -0.03670 -0.03624 1.83002 A10 1.98418 -0.00022 0.00000 0.01079 0.01059 1.99477 A11 1.55008 -0.00030 0.00000 -0.05991 -0.05989 1.49019 A12 1.78080 0.00094 0.00000 0.02425 0.02433 1.80513 A13 2.10717 -0.00068 0.00000 -0.00545 -0.00566 2.10151 A14 2.12025 0.00014 0.00000 -0.00557 -0.00785 2.11240 A15 1.72319 0.00069 0.00000 0.03309 0.03339 1.75658 A16 2.01281 0.00017 0.00000 -0.00991 -0.01003 2.00277 A17 1.85140 0.00013 0.00000 -0.02368 -0.02379 1.82761 A18 1.40221 0.00045 0.00000 0.05724 0.05742 1.45963 A19 1.62375 0.00050 0.00000 -0.04591 -0.04549 1.57826 A20 1.63160 -0.00007 0.00000 -0.01633 -0.01562 1.61599 A21 1.97045 -0.00174 0.00000 -0.03491 -0.03527 1.93518 A22 1.97885 0.00035 0.00000 0.01991 0.01819 1.99704 A23 2.09459 -0.00053 0.00000 0.01646 0.01396 2.10855 A24 2.05069 0.00104 0.00000 0.02170 0.02049 2.07118 A25 1.83250 0.00129 0.00000 0.03242 0.03201 1.86451 A26 1.50992 0.00051 0.00000 0.02743 0.02786 1.53778 A27 1.58894 -0.00094 0.00000 0.03506 0.03547 1.62441 A28 2.10795 0.00005 0.00000 -0.00641 -0.00798 2.09996 A29 2.10865 0.00044 0.00000 -0.01138 -0.01329 2.09536 A30 2.03667 -0.00075 0.00000 -0.00718 -0.00894 2.02773 D1 -0.06694 0.00056 0.00000 0.03227 0.03223 -0.03471 D2 -2.92450 -0.00018 0.00000 -0.00130 -0.00151 -2.92601 D3 2.88525 0.00046 0.00000 -0.00225 -0.00215 2.88310 D4 0.02769 -0.00029 0.00000 -0.03582 -0.03589 -0.00820 D5 -0.04049 -0.00091 0.00000 -0.04656 -0.04651 -0.08701 D6 -2.85686 0.00042 0.00000 0.03219 0.03202 -2.82484 D7 1.96073 -0.00055 0.00000 -0.05446 -0.05452 1.90621 D8 -2.99235 -0.00080 0.00000 -0.01193 -0.01201 -3.00436 D9 0.47447 0.00052 0.00000 0.06683 0.06652 0.54099 D10 -0.99112 -0.00044 0.00000 -0.01983 -0.02002 -1.01114 D11 -0.72699 0.00210 0.00000 0.07703 0.07744 -0.64955 D12 2.98992 0.00075 0.00000 -0.00140 -0.00141 2.98852 D13 0.99669 0.00037 0.00000 -0.01369 -0.01359 0.98310 D14 2.70164 0.00132 0.00000 0.04302 0.04325 2.74490 D15 0.13537 -0.00003 0.00000 -0.03542 -0.03559 0.09978 D16 -1.85787 -0.00042 0.00000 -0.04771 -0.04778 -1.90564 D17 1.46098 -0.00016 0.00000 -0.00607 -0.00630 1.45468 D18 -2.83842 0.00023 0.00000 0.00845 0.00780 -2.83062 D19 -0.71159 0.00079 0.00000 0.01270 0.01184 -0.69975 D20 -2.70451 -0.00079 0.00000 -0.01674 -0.01555 -2.72006 D21 -0.72073 -0.00040 0.00000 -0.00222 -0.00144 -0.72217 D22 1.40610 0.00016 0.00000 0.00203 0.00260 1.40870 D23 -0.71519 -0.00101 0.00000 -0.01736 -0.01705 -0.73224 D24 1.26859 -0.00062 0.00000 -0.00283 -0.00294 1.26565 D25 -2.88777 -0.00006 0.00000 0.00141 0.00110 -2.88667 D26 0.97537 0.00034 0.00000 0.02579 0.02636 1.00172 D27 3.08645 0.00064 0.00000 0.02959 0.03022 3.11667 D28 -1.16029 -0.00006 0.00000 0.02005 0.02051 -1.13978 D29 -3.11545 -0.00004 0.00000 0.02573 0.02576 -3.08969 D30 -1.00436 0.00026 0.00000 0.02953 0.02963 -0.97474 D31 1.03208 -0.00045 0.00000 0.01999 0.01991 1.05200 D32 -1.13038 0.00024 0.00000 0.03054 0.02982 -1.10056 D33 0.98070 0.00054 0.00000 0.03435 0.03369 1.01439 D34 3.01715 -0.00016 0.00000 0.02480 0.02398 3.04112 D35 -0.15775 0.00136 0.00000 -0.01689 -0.01673 -0.17448 D36 -1.81486 -0.00008 0.00000 -0.06808 -0.06777 -1.88263 D37 1.59571 0.00122 0.00000 0.04299 0.04266 1.63837 D38 -2.04408 0.00233 0.00000 0.05917 0.05977 -1.98431 D39 2.58199 0.00090 0.00000 0.00798 0.00873 2.59073 D40 -0.29063 0.00220 0.00000 0.11906 0.11917 -0.17146 D41 1.71168 0.00072 0.00000 -0.04824 -0.04854 1.66313 D42 0.05457 -0.00072 0.00000 -0.09943 -0.09958 -0.04502 D43 -2.81806 0.00058 0.00000 0.01165 0.01085 -2.80720 Item Value Threshold Converged? Maximum Force 0.009776 0.000450 NO RMS Force 0.001453 0.000300 NO Maximum Displacement 0.115740 0.001800 NO RMS Displacement 0.034587 0.001200 NO Predicted change in Energy=-1.678358D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.780045 1.766372 0.041001 2 1 0 -3.089587 0.811008 0.462139 3 6 0 -2.093401 1.761601 -1.187548 4 1 0 -1.875992 0.795535 -1.641455 5 6 0 -1.449690 2.880159 -1.670766 6 1 0 -1.870285 3.869977 -1.529877 7 1 0 -0.815954 2.784126 -2.549824 8 6 0 -2.843257 2.902952 0.851101 9 1 0 -3.269240 2.844062 1.849225 10 1 0 -2.832447 3.897147 0.420427 11 6 0 -0.008494 3.459934 -0.049958 12 1 0 0.711304 2.738476 -0.420715 13 1 0 0.114088 4.463433 -0.449888 14 6 0 -0.583494 3.309089 1.197324 15 1 0 -0.866044 4.180323 1.779264 16 1 0 -0.443314 2.388380 1.751999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088987 0.000000 3 C 1.407422 2.148833 0.000000 4 H 2.142544 2.428613 1.089303 0.000000 5 C 2.437316 3.394102 1.378054 2.127968 0.000000 6 H 2.778575 3.848651 2.147608 3.076471 1.084661 7 H 3.406736 4.258465 2.129137 2.429673 1.087929 8 C 1.397166 2.142008 2.453784 3.404356 2.881381 9 H 2.161112 2.467709 3.431663 4.280473 3.962625 10 H 2.164929 3.097114 2.773505 3.845278 2.705433 11 C 3.249296 4.095386 2.919809 3.622076 2.245040 12 H 3.653449 4.352165 3.067358 3.458226 2.500520 13 H 3.986367 4.943231 3.566097 4.339784 2.538248 14 C 2.922653 3.614057 3.219030 4.005892 3.026585 15 H 3.537248 4.246321 4.019775 4.917123 3.732797 16 H 2.962216 3.339851 3.428787 4.013135 3.601383 6 7 8 9 10 6 H 0.000000 7 H 1.825097 0.000000 8 C 2.747884 3.961107 0.000000 9 H 3.798409 5.037245 1.086822 0.000000 10 H 2.174897 3.758650 1.083523 1.827907 0.000000 11 C 2.413413 2.712571 3.026221 3.823435 2.896054 12 H 3.029049 2.620631 3.778819 4.583504 3.822069 13 H 2.335873 2.845133 3.587974 4.399453 3.124131 14 C 3.067255 3.790877 2.321927 2.802580 2.450953 15 H 3.472064 4.548943 2.530323 2.750607 2.406941 16 H 3.873253 4.336030 2.614599 2.864080 3.123687 11 12 13 14 15 11 C 0.000000 12 H 1.084469 0.000000 13 H 1.087189 1.825650 0.000000 14 C 1.381699 2.149454 2.128952 0.000000 15 H 2.144855 3.067060 2.451515 1.085144 0.000000 16 H 2.141109 2.485236 3.076500 1.083984 1.841333 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369262 0.652318 0.270258 2 1 0 -1.966073 1.153796 1.030671 3 6 0 -1.296501 -0.752904 0.300158 4 1 0 -1.816629 -1.269038 1.106169 5 6 0 -0.380355 -1.454700 -0.452965 6 1 0 -0.115650 -1.130229 -1.453535 7 1 0 -0.269929 -2.523947 -0.285318 8 6 0 -0.510609 1.423009 -0.517665 9 1 0 -0.503297 2.505926 -0.425908 10 1 0 -0.123406 1.044652 -1.456250 11 6 0 1.616521 -0.623722 0.148837 12 1 0 1.640233 -1.282485 1.009965 13 1 0 2.104866 -1.023413 -0.736458 14 6 0 1.551604 0.747227 0.308134 15 1 0 2.017676 1.405715 -0.417612 16 1 0 1.363822 1.171662 1.287733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3417404 3.4205054 2.2395548 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5112705635 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.34D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997211 0.006272 0.002105 0.074338 Ang= 8.56 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542690130 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0103 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 -0.001979279 0.011590674 0.007784937 2 1 0.000493058 0.000099400 0.000173093 3 6 -0.001936928 -0.004186971 0.004280949 4 1 0.000184233 0.000000568 0.000176545 5 6 0.001974038 0.003795585 -0.005461834 6 1 0.000408847 -0.000259932 0.001398386 7 1 -0.000386211 0.001261305 -0.000339938 8 6 0.002743812 -0.011306866 -0.006938005 9 1 -0.000735344 -0.000660371 -0.000258235 10 1 -0.000054572 -0.000275217 -0.000339610 11 6 0.004124177 0.002707503 -0.001693656 12 1 -0.001649204 -0.001726582 0.000192435 13 1 0.000826499 -0.000057491 -0.000313971 14 6 -0.003732336 -0.001238293 -0.000740064 15 1 -0.000614927 -0.000379029 0.000559940 16 1 0.000334137 0.000635715 0.001519029 ------------------------------------------------------------------- Cartesian Forces: Max 0.011590674 RMS 0.003320242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013673567 RMS 0.001759266 Search for a saddle point. Step number 34 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 27 28 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03799 0.00144 0.00700 0.01125 0.01553 Eigenvalues --- 0.01594 0.01888 0.02305 0.02369 0.02943 Eigenvalues --- 0.03348 0.03412 0.03940 0.04335 0.04427 Eigenvalues --- 0.04941 0.05085 0.05360 0.05609 0.05846 Eigenvalues --- 0.06237 0.07687 0.08259 0.11262 0.12073 Eigenvalues --- 0.12208 0.13789 0.15577 0.39024 0.39179 Eigenvalues --- 0.39195 0.39349 0.39403 0.39464 0.39549 Eigenvalues --- 0.39674 0.39726 0.39737 0.41629 0.45771 Eigenvalues --- 0.46608 0.59706 Eigenvectors required to have negative eigenvalues: R8 R11 D43 D39 D11 1 -0.63702 -0.57159 0.16531 -0.16214 -0.16196 D9 D14 D6 R14 R3 1 0.15601 -0.14991 0.14491 0.09744 0.09499 RFO step: Lambda0=1.331104558D-05 Lambda=-1.80826830D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05131810 RMS(Int)= 0.00167063 Iteration 2 RMS(Cart)= 0.00206336 RMS(Int)= 0.00051037 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00051037 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05789 -0.00016 0.00000 0.00018 0.00018 2.05806 R2 2.65964 0.00034 0.00000 -0.00020 0.00035 2.65999 R3 2.64026 -0.01367 0.00000 -0.02450 -0.02408 2.61618 R4 2.05848 -0.00004 0.00000 -0.00026 -0.00026 2.05822 R5 2.60415 0.00562 0.00000 0.00740 0.00756 2.61170 R6 2.04971 -0.00022 0.00000 -0.00133 -0.00133 2.04838 R7 2.05589 -0.00006 0.00000 -0.00119 -0.00119 2.05470 R8 4.24251 0.00003 0.00000 0.06277 0.06255 4.30506 R9 2.05380 0.00008 0.00000 0.00089 0.00089 2.05468 R10 2.04756 -0.00012 0.00000 0.00084 0.00084 2.04840 R11 4.38781 -0.00109 0.00000 -0.09243 -0.09257 4.29524 R12 2.04935 -0.00001 0.00000 -0.00092 -0.00092 2.04843 R13 2.05449 0.00015 0.00000 -0.00154 -0.00154 2.05295 R14 2.61103 0.00302 0.00000 0.00641 0.00588 2.61691 R15 2.05062 0.00016 0.00000 0.00170 0.00170 2.05233 R16 2.04843 0.00028 0.00000 0.00063 0.00063 2.04906 A1 2.06381 -0.00063 0.00000 -0.00588 -0.00548 2.05832 A2 2.06756 -0.00073 0.00000 0.00464 0.00499 2.07255 A3 2.13052 0.00139 0.00000 -0.00081 -0.00160 2.12892 A4 2.05343 -0.00016 0.00000 0.00213 0.00267 2.05610 A5 2.13085 0.00066 0.00000 0.00377 0.00269 2.13354 A6 2.07204 -0.00039 0.00000 -0.00358 -0.00309 2.06896 A7 2.11069 -0.00065 0.00000 -0.00086 -0.00214 2.10854 A8 2.07577 0.00146 0.00000 0.01396 0.01450 2.09027 A9 1.83002 -0.00224 0.00000 -0.03271 -0.03334 1.79668 A10 1.99477 -0.00026 0.00000 0.00538 0.00529 2.00006 A11 1.49019 0.00038 0.00000 -0.02067 -0.02047 1.46972 A12 1.80513 0.00060 0.00000 0.01424 0.01447 1.81960 A13 2.10151 -0.00078 0.00000 -0.00415 -0.00387 2.09764 A14 2.11240 0.00013 0.00000 -0.00631 -0.00716 2.10524 A15 1.75658 0.00059 0.00000 0.01904 0.01858 1.77516 A16 2.00277 0.00036 0.00000 -0.00394 -0.00413 1.99864 A17 1.82761 0.00025 0.00000 -0.00484 -0.00476 1.82285 A18 1.45963 0.00001 0.00000 0.02252 0.02290 1.48253 A19 1.57826 0.00121 0.00000 -0.00201 -0.00132 1.57693 A20 1.61599 -0.00012 0.00000 -0.01763 -0.01680 1.59919 A21 1.93518 -0.00183 0.00000 -0.02695 -0.02890 1.90628 A22 1.99704 0.00019 0.00000 0.01713 0.01676 2.01380 A23 2.10855 -0.00088 0.00000 -0.01003 -0.01082 2.09772 A24 2.07118 0.00111 0.00000 0.01693 0.01699 2.08817 A25 1.86451 0.00148 0.00000 0.03894 0.03711 1.90162 A26 1.53778 0.00016 0.00000 0.02400 0.02458 1.56236 A27 1.62441 -0.00151 0.00000 -0.01580 -0.01522 1.60919 A28 2.09996 -0.00005 0.00000 -0.00119 -0.00187 2.09809 A29 2.09536 0.00061 0.00000 0.00171 0.00139 2.09674 A30 2.02773 -0.00068 0.00000 -0.01922 -0.01943 2.00830 D1 -0.03471 0.00034 0.00000 0.02384 0.02383 -0.01088 D2 -2.92601 -0.00007 0.00000 0.01376 0.01360 -2.91241 D3 2.88310 0.00043 0.00000 0.01379 0.01393 2.89703 D4 -0.00820 0.00002 0.00000 0.00370 0.00369 -0.00451 D5 -0.08701 -0.00055 0.00000 -0.02433 -0.02430 -0.11131 D6 -2.82484 0.00022 0.00000 0.01837 0.01817 -2.80667 D7 1.90621 -0.00018 0.00000 -0.01848 -0.01855 1.88766 D8 -3.00436 -0.00065 0.00000 -0.01296 -0.01302 -3.01738 D9 0.54099 0.00011 0.00000 0.02975 0.02945 0.57044 D10 -1.01114 -0.00028 0.00000 -0.00711 -0.00727 -1.01842 D11 -0.64955 0.00161 0.00000 0.05758 0.05784 -0.59170 D12 2.98852 0.00041 0.00000 0.01399 0.01405 3.00256 D13 0.98310 0.00049 0.00000 0.01225 0.01250 0.99560 D14 2.74490 0.00116 0.00000 0.04659 0.04674 2.79164 D15 0.09978 -0.00003 0.00000 0.00300 0.00294 0.10272 D16 -1.90564 0.00005 0.00000 0.00126 0.00140 -1.90425 D17 1.45468 0.00018 0.00000 -0.10856 -0.10825 1.34643 D18 -2.83062 0.00043 0.00000 -0.09202 -0.09194 -2.92256 D19 -0.69975 0.00107 0.00000 -0.08955 -0.08879 -0.78854 D20 -2.72006 -0.00053 0.00000 -0.11693 -0.11658 -2.83664 D21 -0.72217 -0.00028 0.00000 -0.10039 -0.10027 -0.82245 D22 1.40870 0.00036 0.00000 -0.09793 -0.09713 1.31157 D23 -0.73224 -0.00070 0.00000 -0.11580 -0.11569 -0.84793 D24 1.26565 -0.00045 0.00000 -0.09926 -0.09938 1.16627 D25 -2.88667 0.00019 0.00000 -0.09680 -0.09623 -2.98290 D26 1.00172 0.00042 0.00000 -0.06895 -0.06986 0.93187 D27 3.11667 0.00063 0.00000 -0.05658 -0.05639 3.06028 D28 -1.13978 -0.00003 0.00000 -0.07462 -0.07482 -1.21460 D29 -3.08969 -0.00008 0.00000 -0.06691 -0.06765 3.12585 D30 -0.97474 0.00013 0.00000 -0.05453 -0.05419 -1.02892 D31 1.05200 -0.00052 0.00000 -0.07257 -0.07262 0.97938 D32 -1.10056 0.00030 0.00000 -0.06560 -0.06645 -1.16701 D33 1.01439 0.00051 0.00000 -0.05323 -0.05299 0.96140 D34 3.04112 -0.00015 0.00000 -0.07127 -0.07142 2.96971 D35 -0.17448 0.00173 0.00000 0.09501 0.09542 -0.07906 D36 -1.88263 0.00061 0.00000 0.04155 0.04196 -1.84067 D37 1.63837 0.00113 0.00000 0.10229 0.10222 1.74059 D38 -1.98431 0.00194 0.00000 0.12203 0.12250 -1.86181 D39 2.59073 0.00083 0.00000 0.06856 0.06904 2.65976 D40 -0.17146 0.00134 0.00000 0.12931 0.12930 -0.04216 D41 1.66313 0.00096 0.00000 0.06387 0.06377 1.72691 D42 -0.04502 -0.00016 0.00000 0.01041 0.01031 -0.03471 D43 -2.80720 0.00036 0.00000 0.07115 0.07057 -2.73663 Item Value Threshold Converged? Maximum Force 0.013674 0.000450 NO RMS Force 0.001759 0.000300 NO Maximum Displacement 0.191870 0.001800 NO RMS Displacement 0.051396 0.001200 NO Predicted change in Energy=-1.104814D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.755311 1.760075 0.045333 2 1 0 -3.029809 0.793968 0.466505 3 6 0 -2.091945 1.773719 -1.196082 4 1 0 -1.877377 0.815859 -1.668041 5 6 0 -1.470123 2.905980 -1.687404 6 1 0 -1.873056 3.892045 -1.486702 7 1 0 -0.860508 2.840388 -2.585339 8 6 0 -2.820747 2.881835 0.854039 9 1 0 -3.238335 2.810290 1.855390 10 1 0 -2.861537 3.874086 0.419575 11 6 0 0.013124 3.429321 -0.039373 12 1 0 0.673404 2.636943 -0.372812 13 1 0 0.200693 4.406334 -0.475810 14 6 0 -0.619400 3.337950 1.189148 15 1 0 -0.897588 4.238377 1.728904 16 1 0 -0.487335 2.455406 1.805117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089081 0.000000 3 C 1.407605 2.145622 0.000000 4 H 2.144287 2.425874 1.089165 0.000000 5 C 2.442782 3.395958 1.382054 2.129515 0.000000 6 H 2.769621 3.840725 2.149343 3.081529 1.083956 7 H 3.417278 4.267019 2.141087 2.444213 1.087300 8 C 1.384425 2.133794 2.441735 3.393979 2.878142 9 H 2.147689 2.457242 3.420551 4.271362 3.960697 10 H 2.149507 3.085068 2.759377 3.831379 2.704186 11 C 3.233851 4.057147 2.917244 3.613412 2.278139 12 H 3.563682 4.220758 3.011658 3.391232 2.528882 13 H 4.001529 4.936931 3.564497 4.316399 2.551597 14 C 2.891387 3.578285 3.210066 4.013350 3.030657 15 H 3.525270 4.243108 4.007065 4.920656 3.711366 16 H 2.953648 3.319101 3.470830 4.084502 3.656035 6 7 8 9 10 6 H 0.000000 7 H 1.827085 0.000000 8 C 2.719874 3.958987 0.000000 9 H 3.768788 5.037365 1.087291 0.000000 10 H 2.147396 3.755284 1.083968 1.826254 0.000000 11 C 2.422097 2.755362 3.021383 3.813832 2.944848 12 H 3.049671 2.699918 3.711365 4.505179 3.828082 13 H 2.363647 2.833451 3.636165 4.450704 3.234541 14 C 3.006468 3.814768 2.272943 2.753384 2.430404 15 H 3.378107 4.535244 2.510804 2.744909 2.388335 16 H 3.849705 4.423073 2.555621 2.774251 3.093415 11 12 13 14 15 11 C 0.000000 12 H 1.083981 0.000000 13 H 1.086376 1.834342 0.000000 14 C 1.384810 2.145337 2.141514 0.000000 15 H 2.147271 3.074056 2.468845 1.086046 0.000000 16 H 2.145021 2.474600 3.079307 1.084317 1.831148 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.327283 0.702689 0.280601 2 1 0 -1.884369 1.219139 1.061007 3 6 0 -1.321773 -0.704823 0.295794 4 1 0 -1.866977 -1.206446 1.094172 5 6 0 -0.445253 -1.447073 -0.472875 6 1 0 -0.132596 -1.099040 -1.450668 7 1 0 -0.385645 -2.524007 -0.335466 8 6 0 -0.448978 1.430903 -0.503565 9 1 0 -0.398877 2.512819 -0.407919 10 1 0 -0.117059 1.048270 -1.461901 11 6 0 1.593692 -0.682450 0.196430 12 1 0 1.523634 -1.270527 1.104325 13 1 0 2.086072 -1.172346 -0.638901 14 6 0 1.564019 0.700647 0.258563 15 1 0 2.058022 1.292770 -0.506189 16 1 0 1.431248 1.200009 1.211848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3381676 3.4514832 2.2511406 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8822922719 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999813 0.003595 -0.000069 0.019023 Ang= 2.22 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543783323 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0103 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 -0.000558301 0.001517074 0.000538049 2 1 0.000178976 0.000073351 0.000140371 3 6 0.000156122 -0.000681828 0.000391648 4 1 0.000026573 -0.000068161 0.000098247 5 6 -0.000165516 0.000348082 -0.000743785 6 1 0.000045976 -0.000000357 0.000236437 7 1 -0.000199141 0.000419787 -0.000177958 8 6 0.000279081 -0.001583525 -0.000906710 9 1 -0.000109089 -0.000215679 -0.000068881 10 1 0.000093935 0.000051073 0.000053509 11 6 0.000265947 -0.000123145 0.000501447 12 1 -0.000142909 -0.000082645 -0.000143134 13 1 0.000455128 -0.000204756 -0.000285711 14 6 -0.000551241 0.000350271 0.000550923 15 1 0.000045937 0.000205521 -0.000185582 16 1 0.000178522 -0.000005061 0.000001128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001583525 RMS 0.000448757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001640535 RMS 0.000230687 Search for a saddle point. Step number 35 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 10 12 13 17 18 19 23 24 25 26 27 28 29 30 31 32 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03589 0.00164 0.00721 0.01124 0.01565 Eigenvalues --- 0.01610 0.01883 0.02325 0.02370 0.02885 Eigenvalues --- 0.03333 0.03464 0.03957 0.04336 0.04482 Eigenvalues --- 0.04925 0.05096 0.05376 0.05641 0.05812 Eigenvalues --- 0.06234 0.07677 0.08261 0.11278 0.12103 Eigenvalues --- 0.12215 0.13846 0.15583 0.39026 0.39179 Eigenvalues --- 0.39197 0.39349 0.39415 0.39470 0.39549 Eigenvalues --- 0.39674 0.39727 0.39740 0.41751 0.45996 Eigenvalues --- 0.46596 0.59773 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D43 D11 1 0.60888 0.59818 0.17507 -0.16503 0.16161 D9 D14 D6 R14 D36 1 -0.15808 0.14905 -0.14085 -0.09903 0.09609 RFO step: Lambda0=5.407696431D-06 Lambda=-2.17269829D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03325396 RMS(Int)= 0.00059257 Iteration 2 RMS(Cart)= 0.00075144 RMS(Int)= 0.00020383 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00020383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05806 -0.00006 0.00000 0.00001 0.00001 2.05808 R2 2.65999 -0.00004 0.00000 -0.00106 -0.00094 2.65905 R3 2.61618 -0.00164 0.00000 -0.00438 -0.00429 2.61189 R4 2.05822 0.00002 0.00000 -0.00016 -0.00016 2.05807 R5 2.61170 0.00060 0.00000 0.00205 0.00208 2.61379 R6 2.04838 0.00002 0.00000 0.00023 0.00023 2.04861 R7 2.05470 0.00001 0.00000 0.00008 0.00008 2.05478 R8 4.30506 0.00038 0.00000 -0.01563 -0.01569 4.28937 R9 2.05468 -0.00001 0.00000 -0.00004 -0.00004 2.05464 R10 2.04840 0.00002 0.00000 0.00023 0.00023 2.04864 R11 4.29524 0.00005 0.00000 -0.00505 -0.00507 4.29017 R12 2.04843 0.00002 0.00000 0.00033 0.00033 2.04876 R13 2.05295 0.00001 0.00000 -0.00014 -0.00014 2.05281 R14 2.61691 0.00034 0.00000 0.00163 0.00151 2.61843 R15 2.05233 0.00007 0.00000 0.00025 0.00025 2.05258 R16 2.04906 0.00002 0.00000 -0.00049 -0.00049 2.04857 A1 2.05832 0.00001 0.00000 -0.00026 -0.00028 2.05805 A2 2.07255 -0.00025 0.00000 -0.00252 -0.00250 2.07005 A3 2.12892 0.00023 0.00000 0.00113 0.00105 2.12998 A4 2.05610 -0.00002 0.00000 0.00256 0.00259 2.05869 A5 2.13354 -0.00009 0.00000 -0.00616 -0.00629 2.12725 A6 2.06896 0.00013 0.00000 0.00437 0.00443 2.07339 A7 2.10854 -0.00001 0.00000 -0.00249 -0.00248 2.10606 A8 2.09027 0.00016 0.00000 0.00562 0.00571 2.09598 A9 1.79668 -0.00030 0.00000 -0.00974 -0.01021 1.78647 A10 2.00006 -0.00011 0.00000 -0.00359 -0.00362 1.99644 A11 1.46972 0.00004 0.00000 0.00842 0.00845 1.47818 A12 1.81960 0.00015 0.00000 0.00216 0.00249 1.82208 A13 2.09764 -0.00015 0.00000 -0.00209 -0.00206 2.09558 A14 2.10524 0.00003 0.00000 0.00121 0.00123 2.10647 A15 1.77516 0.00024 0.00000 0.01141 0.01107 1.78623 A16 1.99864 0.00007 0.00000 -0.00110 -0.00112 1.99752 A17 1.82285 -0.00004 0.00000 -0.00217 -0.00190 1.82094 A18 1.48253 -0.00009 0.00000 -0.00530 -0.00533 1.47720 A19 1.57693 0.00005 0.00000 0.01773 0.01814 1.59508 A20 1.59919 -0.00014 0.00000 -0.01424 -0.01384 1.58535 A21 1.90628 -0.00005 0.00000 0.00002 -0.00095 1.90533 A22 2.01380 -0.00019 0.00000 -0.00542 -0.00539 2.00841 A23 2.09772 0.00004 0.00000 -0.00197 -0.00195 2.09578 A24 2.08817 0.00019 0.00000 0.00548 0.00552 2.09369 A25 1.90162 -0.00011 0.00000 0.00214 0.00119 1.90281 A26 1.56236 0.00027 0.00000 0.02123 0.02164 1.58400 A27 1.60919 -0.00004 0.00000 -0.01434 -0.01398 1.59521 A28 2.09809 -0.00008 0.00000 -0.00395 -0.00400 2.09409 A29 2.09674 -0.00007 0.00000 -0.00384 -0.00378 2.09297 A30 2.00830 0.00011 0.00000 0.00447 0.00451 2.01281 D1 -0.01088 0.00007 0.00000 0.01066 0.01067 -0.00021 D2 -2.91241 -0.00006 0.00000 0.00631 0.00647 -2.90594 D3 2.89703 0.00000 0.00000 0.00213 0.00200 2.89903 D4 -0.00451 -0.00013 0.00000 -0.00221 -0.00219 -0.00670 D5 -0.11131 -0.00017 0.00000 -0.00266 -0.00260 -0.11391 D6 -2.80667 -0.00007 0.00000 0.00275 0.00269 -2.80398 D7 1.88766 -0.00012 0.00000 0.00195 0.00212 1.88977 D8 -3.01738 -0.00013 0.00000 0.00564 0.00583 -3.01155 D9 0.57044 -0.00003 0.00000 0.01104 0.01112 0.58156 D10 -1.01842 -0.00008 0.00000 0.01025 0.01055 -1.00787 D11 -0.59170 0.00026 0.00000 0.01445 0.01439 -0.57731 D12 3.00256 0.00018 0.00000 0.01648 0.01627 3.01883 D13 0.99560 0.00013 0.00000 0.01802 0.01773 1.01332 D14 2.79164 0.00015 0.00000 0.01033 0.01042 2.80206 D15 0.10272 0.00007 0.00000 0.01236 0.01230 0.11502 D16 -1.90425 0.00002 0.00000 0.01390 0.01376 -1.89049 D17 1.34643 0.00001 0.00000 -0.06410 -0.06403 1.28241 D18 -2.92256 -0.00019 0.00000 -0.06920 -0.06923 -2.99179 D19 -0.78854 -0.00005 0.00000 -0.06936 -0.06935 -0.85789 D20 -2.83664 0.00000 0.00000 -0.06508 -0.06504 -2.90168 D21 -0.82245 -0.00020 0.00000 -0.07018 -0.07025 -0.89269 D22 1.31157 -0.00006 0.00000 -0.07034 -0.07036 1.24121 D23 -0.84793 -0.00010 0.00000 -0.06682 -0.06676 -0.91469 D24 1.16627 -0.00030 0.00000 -0.07192 -0.07197 1.09430 D25 -2.98290 -0.00016 0.00000 -0.07207 -0.07208 -3.05498 D26 0.93187 -0.00007 0.00000 -0.06132 -0.06133 0.87053 D27 3.06028 -0.00007 0.00000 -0.05665 -0.05657 3.00371 D28 -1.21460 0.00005 0.00000 -0.05148 -0.05153 -1.26613 D29 3.12585 -0.00014 0.00000 -0.05931 -0.05931 3.06654 D30 -1.02892 -0.00014 0.00000 -0.05464 -0.05455 -1.08347 D31 0.97938 -0.00002 0.00000 -0.04947 -0.04950 0.92988 D32 -1.16701 -0.00009 0.00000 -0.06177 -0.06177 -1.22878 D33 0.96140 -0.00009 0.00000 -0.05710 -0.05701 0.90439 D34 2.96971 0.00003 0.00000 -0.05193 -0.05197 2.91774 D35 -0.07906 0.00033 0.00000 0.07092 0.07094 -0.00812 D36 -1.84067 0.00011 0.00000 0.04488 0.04503 -1.79565 D37 1.74059 0.00017 0.00000 0.05239 0.05230 1.79289 D38 -1.86181 0.00028 0.00000 0.04964 0.04976 -1.81205 D39 2.65976 0.00006 0.00000 0.02360 0.02385 2.68361 D40 -0.04216 0.00012 0.00000 0.03111 0.03112 -0.01104 D41 1.72691 0.00022 0.00000 0.05581 0.05568 1.78259 D42 -0.03471 0.00000 0.00000 0.02977 0.02977 -0.00494 D43 -2.73663 0.00006 0.00000 0.03728 0.03705 -2.69959 Item Value Threshold Converged? Maximum Force 0.001641 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.113621 0.001800 NO RMS Displacement 0.033273 0.001200 NO Predicted change in Energy=-1.160577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.748405 1.752810 0.039118 2 1 0 -3.009655 0.781662 0.457125 3 6 0 -2.087781 1.779272 -1.202987 4 1 0 -1.869759 0.827642 -1.685652 5 6 0 -1.476825 2.924314 -1.681247 6 1 0 -1.883981 3.903502 -1.456204 7 1 0 -0.878039 2.884626 -2.587998 8 6 0 -2.818641 2.865453 0.856091 9 1 0 -3.229511 2.779762 1.859084 10 1 0 -2.876102 3.861164 0.431225 11 6 0 0.016325 3.400226 -0.039243 12 1 0 0.652820 2.576817 -0.343000 13 1 0 0.246187 4.355194 -0.503196 14 6 0 -0.628569 3.363881 1.186607 15 1 0 -0.899711 4.290112 1.684969 16 1 0 -0.504202 2.506139 1.837756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089087 0.000000 3 C 1.407107 2.145006 0.000000 4 H 2.145411 2.427544 1.089081 0.000000 5 C 2.439056 3.393105 1.383157 2.133179 0.000000 6 H 2.758386 3.830647 2.148955 3.084439 1.084080 7 H 3.417750 4.270716 2.145586 2.455386 1.087344 8 C 1.382155 2.130222 2.440031 3.393156 2.870892 9 H 2.144381 2.450761 3.417720 4.269058 3.953068 10 H 2.148304 3.082506 2.761589 3.833556 2.701518 11 C 3.219294 4.032346 2.899837 3.589730 2.269839 12 H 3.520417 4.156501 2.981031 3.350482 2.539104 13 H 4.004259 4.928778 3.545770 4.280076 2.530611 14 C 2.899307 3.587418 3.217210 4.027770 3.022804 15 H 3.544630 4.274189 4.007009 4.928568 3.678299 16 H 2.973054 3.340249 3.504594 4.134792 3.674813 6 7 8 9 10 6 H 0.000000 7 H 1.825099 0.000000 8 C 2.701452 3.953233 0.000000 9 H 3.750250 5.031596 1.087268 0.000000 10 H 2.132717 3.749878 1.084091 1.825681 0.000000 11 C 2.423268 2.749887 3.020702 3.811046 2.966469 12 H 3.071592 2.734646 3.684043 4.467981 3.834353 13 H 2.376944 2.787984 3.668809 4.488076 3.296346 14 C 2.975180 3.813077 2.270261 2.749239 2.422663 15 H 3.314396 4.498234 2.529622 2.781985 2.379495 16 H 3.834917 4.457612 2.539567 2.739093 3.072512 11 12 13 14 15 11 C 0.000000 12 H 1.084157 0.000000 13 H 1.086302 1.831294 0.000000 14 C 1.385611 2.145023 2.145538 0.000000 15 H 2.145677 3.075450 2.470907 1.086180 0.000000 16 H 2.143238 2.469695 3.076059 1.084059 1.833666 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324157 0.702944 0.286961 2 1 0 -1.872720 1.214905 1.076318 3 6 0 -1.322197 -0.704153 0.291977 4 1 0 -1.868982 -1.212621 1.084810 5 6 0 -0.445592 -1.436268 -0.488211 6 1 0 -0.127597 -1.067879 -1.456920 7 1 0 -0.389857 -2.516607 -0.378313 8 6 0 -0.446503 1.434623 -0.490677 9 1 0 -0.392171 2.514988 -0.381074 10 1 0 -0.123056 1.064833 -1.457058 11 6 0 1.576815 -0.691421 0.223999 12 1 0 1.480669 -1.239724 1.154330 13 1 0 2.074925 -1.229014 -0.577831 14 6 0 1.574599 0.694170 0.231099 15 1 0 2.074742 1.241845 -0.562435 16 1 0 1.466256 1.229895 1.167285 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3467264 3.4600088 2.2578082 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0669594004 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000182 0.000068 0.002360 Ang= -0.27 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543889117 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0103 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 0.000364602 -0.001092680 -0.000265115 2 1 -0.000010598 -0.000072937 -0.000054850 3 6 -0.000388287 0.000388346 0.000060108 4 1 0.000005433 0.000092201 -0.000059165 5 6 0.000411634 0.000031992 -0.000210299 6 1 -0.000105709 -0.000086994 0.000033615 7 1 0.000012272 -0.000135693 0.000015013 8 6 0.000026162 0.001031175 0.000638957 9 1 -0.000162754 -0.000055685 -0.000035734 10 1 -0.000069264 -0.000039333 0.000004462 11 6 0.000381852 0.000213380 -0.000655653 12 1 -0.000133921 -0.000149800 -0.000044596 13 1 0.000078938 0.000063933 0.000063709 14 6 -0.000365578 -0.000244923 0.000045357 15 1 -0.000075658 -0.000080154 0.000133047 16 1 0.000030877 0.000137172 0.000331148 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092680 RMS 0.000306819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001005263 RMS 0.000158399 Search for a saddle point. Step number 36 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 10 12 13 17 18 19 23 24 25 26 28 29 30 31 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03505 0.00166 0.00745 0.01137 0.01602 Eigenvalues --- 0.01703 0.01969 0.02312 0.02386 0.02882 Eigenvalues --- 0.03322 0.03467 0.03928 0.04298 0.04569 Eigenvalues --- 0.04961 0.05097 0.05407 0.05659 0.05885 Eigenvalues --- 0.06280 0.07666 0.08262 0.11325 0.12133 Eigenvalues --- 0.12321 0.13997 0.15741 0.39027 0.39181 Eigenvalues --- 0.39197 0.39350 0.39414 0.39471 0.39554 Eigenvalues --- 0.39675 0.39728 0.39739 0.41765 0.46222 Eigenvalues --- 0.46560 0.59902 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D9 D43 1 0.61017 0.59315 0.17682 -0.16615 -0.16488 D11 D14 D6 R14 A11 1 0.15890 0.14770 -0.14472 -0.10090 -0.09493 RFO step: Lambda0=1.475254616D-06 Lambda=-1.63625541D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00453303 RMS(Int)= 0.00001166 Iteration 2 RMS(Cart)= 0.00001319 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05808 0.00005 0.00000 0.00001 0.00001 2.05809 R2 2.65905 0.00010 0.00000 0.00015 0.00015 2.65920 R3 2.61189 0.00101 0.00000 0.00174 0.00174 2.61363 R4 2.05807 -0.00005 0.00000 0.00002 0.00002 2.05809 R5 2.61379 0.00002 0.00000 -0.00016 -0.00016 2.61363 R6 2.04861 -0.00003 0.00000 -0.00008 -0.00008 2.04853 R7 2.05478 0.00000 0.00000 -0.00005 -0.00005 2.05473 R8 4.28937 -0.00007 0.00000 0.00504 0.00504 4.29441 R9 2.05464 0.00003 0.00000 0.00008 0.00008 2.05472 R10 2.04864 -0.00003 0.00000 -0.00013 -0.00013 2.04850 R11 4.29017 -0.00003 0.00000 0.00418 0.00418 4.29435 R12 2.04876 0.00005 0.00000 0.00008 0.00008 2.04884 R13 2.05281 0.00005 0.00000 -0.00001 -0.00001 2.05280 R14 2.61843 0.00073 0.00000 0.00076 0.00076 2.61919 R15 2.05258 0.00001 0.00000 0.00018 0.00018 2.05277 R16 2.04857 0.00009 0.00000 0.00024 0.00024 2.04882 A1 2.05805 0.00000 0.00000 -0.00006 -0.00006 2.05798 A2 2.07005 0.00017 0.00000 0.00114 0.00114 2.07119 A3 2.12998 -0.00015 0.00000 -0.00020 -0.00021 2.12977 A4 2.05869 -0.00009 0.00000 -0.00077 -0.00077 2.05793 A5 2.12725 0.00036 0.00000 0.00270 0.00269 2.12994 A6 2.07339 -0.00027 0.00000 -0.00229 -0.00229 2.07110 A7 2.10606 -0.00008 0.00000 -0.00030 -0.00030 2.10577 A8 2.09598 -0.00001 0.00000 -0.00113 -0.00113 2.09485 A9 1.78647 -0.00008 0.00000 -0.00160 -0.00161 1.78486 A10 1.99644 0.00008 0.00000 0.00180 0.00180 1.99824 A11 1.47818 0.00004 0.00000 -0.00019 -0.00019 1.47799 A12 1.82208 0.00007 0.00000 0.00128 0.00128 1.82336 A13 2.09558 0.00002 0.00000 -0.00083 -0.00083 2.09476 A14 2.10647 -0.00005 0.00000 -0.00043 -0.00043 2.10604 A15 1.78623 -0.00022 0.00000 -0.00139 -0.00140 1.78483 A16 1.99752 -0.00001 0.00000 0.00055 0.00055 1.99807 A17 1.82094 0.00017 0.00000 0.00245 0.00246 1.82340 A18 1.47720 0.00014 0.00000 0.00081 0.00080 1.47800 A19 1.59508 -0.00006 0.00000 -0.00142 -0.00141 1.59366 A20 1.58535 0.00006 0.00000 -0.00070 -0.00070 1.58465 A21 1.90533 -0.00001 0.00000 -0.00091 -0.00092 1.90441 A22 2.00841 0.00004 0.00000 0.00137 0.00137 2.00978 A23 2.09578 -0.00004 0.00000 -0.00048 -0.00048 2.09529 A24 2.09369 0.00001 0.00000 0.00051 0.00051 2.09421 A25 1.90281 0.00011 0.00000 0.00162 0.00160 1.90441 A26 1.58400 -0.00008 0.00000 0.00041 0.00041 1.58441 A27 1.59521 -0.00004 0.00000 -0.00148 -0.00148 1.59373 A28 2.09409 0.00007 0.00000 0.00002 0.00002 2.09411 A29 2.09297 0.00007 0.00000 0.00235 0.00235 2.09532 A30 2.01281 -0.00015 0.00000 -0.00286 -0.00287 2.00994 D1 -0.00021 -0.00003 0.00000 0.00003 0.00004 -0.00017 D2 -2.90594 0.00004 0.00000 0.00214 0.00214 -2.90380 D3 2.89903 0.00009 0.00000 0.00434 0.00434 2.90337 D4 -0.00670 0.00016 0.00000 0.00644 0.00644 -0.00026 D5 -0.11391 -0.00004 0.00000 -0.00022 -0.00022 -0.11413 D6 -2.80398 0.00005 0.00000 0.00145 0.00145 -2.80253 D7 1.88977 0.00003 0.00000 0.00143 0.00143 1.89120 D8 -3.01155 -0.00014 0.00000 -0.00439 -0.00439 -3.01594 D9 0.58156 -0.00005 0.00000 -0.00272 -0.00272 0.57884 D10 -1.00787 -0.00007 0.00000 -0.00275 -0.00274 -1.01061 D11 -0.57731 -0.00006 0.00000 -0.00133 -0.00133 -0.57865 D12 3.01883 -0.00005 0.00000 -0.00273 -0.00273 3.01610 D13 1.01332 -0.00007 0.00000 -0.00258 -0.00258 1.01074 D14 2.80206 -0.00001 0.00000 0.00058 0.00058 2.80264 D15 0.11502 0.00000 0.00000 -0.00082 -0.00082 0.11420 D16 -1.89049 -0.00003 0.00000 -0.00067 -0.00067 -1.89116 D17 1.28241 -0.00001 0.00000 -0.00649 -0.00649 1.27592 D18 -2.99179 0.00004 0.00000 -0.00518 -0.00518 -2.99697 D19 -0.85789 0.00007 0.00000 -0.00513 -0.00513 -0.86302 D20 -2.90168 -0.00008 0.00000 -0.00687 -0.00687 -2.90855 D21 -0.89269 -0.00004 0.00000 -0.00555 -0.00555 -0.89825 D22 1.24121 0.00000 0.00000 -0.00551 -0.00551 1.23570 D23 -0.91469 0.00002 0.00000 -0.00503 -0.00503 -0.91972 D24 1.09430 0.00006 0.00000 -0.00372 -0.00372 1.09058 D25 -3.05498 0.00009 0.00000 -0.00368 -0.00367 -3.05865 D26 0.87053 -0.00004 0.00000 -0.00655 -0.00655 0.86398 D27 3.00371 0.00003 0.00000 -0.00599 -0.00599 2.99772 D28 -1.26613 -0.00013 0.00000 -0.00888 -0.00888 -1.27501 D29 3.06654 -0.00004 0.00000 -0.00703 -0.00703 3.05951 D30 -1.08347 0.00003 0.00000 -0.00647 -0.00647 -1.08994 D31 0.92988 -0.00013 0.00000 -0.00936 -0.00936 0.92052 D32 -1.22878 -0.00001 0.00000 -0.00624 -0.00624 -1.23502 D33 0.90439 0.00006 0.00000 -0.00568 -0.00568 0.89872 D34 2.91774 -0.00010 0.00000 -0.00857 -0.00857 2.90917 D35 -0.00812 -0.00003 0.00000 0.00760 0.00760 -0.00052 D36 -1.79565 -0.00004 0.00000 0.00600 0.00600 -1.78964 D37 1.79289 0.00003 0.00000 0.00798 0.00798 1.80086 D38 -1.81205 0.00007 0.00000 0.01023 0.01023 -1.80182 D39 2.68361 0.00006 0.00000 0.00863 0.00864 2.69225 D40 -0.01104 0.00013 0.00000 0.01061 0.01061 -0.00043 D41 1.78259 0.00004 0.00000 0.00636 0.00636 1.78895 D42 -0.00494 0.00003 0.00000 0.00476 0.00476 -0.00017 D43 -2.69959 0.00010 0.00000 0.00674 0.00674 -2.69285 Item Value Threshold Converged? Maximum Force 0.001005 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.014968 0.001800 NO RMS Displacement 0.004532 0.001200 NO Predicted change in Energy=-7.455822D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.746201 1.751084 0.039735 2 1 0 -3.005112 0.778406 0.455650 3 6 0 -2.088915 1.781855 -1.204130 4 1 0 -1.871410 0.831438 -1.689441 5 6 0 -1.477514 2.926418 -1.682730 6 1 0 -1.882987 3.905787 -1.455656 7 1 0 -0.880099 2.885264 -2.590286 8 6 0 -2.819801 2.863602 0.858136 9 1 0 -3.231507 2.775216 1.860601 10 1 0 -2.880751 3.859195 0.433655 11 6 0 0.018888 3.397878 -0.038714 12 1 0 0.649408 2.569185 -0.340705 13 1 0 0.253770 4.350527 -0.504898 14 6 0 -0.628269 3.367058 1.186549 15 1 0 -0.900243 4.295603 1.680343 16 1 0 -0.505107 2.514060 1.844339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089093 0.000000 3 C 1.407186 2.145041 0.000000 4 H 2.145007 2.426832 1.089094 0.000000 5 C 2.440873 3.394139 1.383074 2.131698 0.000000 6 H 2.761173 3.833115 2.148664 3.083247 1.084036 7 H 3.418437 4.269925 2.144802 2.452023 1.087316 8 C 1.383075 2.131755 2.440762 3.394008 2.874314 9 H 2.144743 2.452018 3.418313 4.269770 3.956583 10 H 2.148815 3.083376 2.761284 3.833226 2.705223 11 C 3.219286 4.031204 2.900441 3.589532 2.272506 12 H 3.513429 4.146877 2.977214 3.345650 2.540166 13 H 4.006688 4.929809 3.546149 4.278261 2.532335 14 C 2.900378 3.589529 3.218961 4.030644 3.024590 15 H 3.545946 4.277970 4.006502 4.929407 3.676707 16 H 2.976781 3.345291 3.512511 4.145552 3.681824 6 7 8 9 10 6 H 0.000000 7 H 1.826099 0.000000 8 C 2.705070 3.956581 0.000000 9 H 3.754232 5.035040 1.087313 0.000000 10 H 2.137101 3.754380 1.084022 1.825983 0.000000 11 C 2.425453 2.753446 3.024557 3.815780 2.973861 12 H 3.072889 2.738596 3.682297 4.466508 3.837419 13 H 2.380643 2.789533 3.676363 4.497149 3.308702 14 C 2.974188 3.815760 2.272474 2.753448 2.425433 15 H 3.309416 4.497525 2.532065 2.789061 2.380566 16 H 3.837371 4.465905 2.540193 2.738927 3.072962 11 12 13 14 15 11 C 0.000000 12 H 1.084199 0.000000 13 H 1.086295 1.832122 0.000000 14 C 1.386013 2.145126 2.146205 0.000000 15 H 2.146129 3.076780 2.471850 1.086277 0.000000 16 H 2.145133 2.471914 3.076917 1.084187 1.832191 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323050 0.703345 0.289893 2 1 0 -1.870949 1.213107 1.081140 3 6 0 -1.322604 -0.703841 0.290046 4 1 0 -1.870059 -1.213725 1.081524 5 6 0 -0.446768 -1.437310 -0.489587 6 1 0 -0.126884 -1.068617 -1.457510 7 1 0 -0.393618 -2.517652 -0.378720 8 6 0 -0.447388 1.437005 -0.489758 9 1 0 -0.394783 2.517388 -0.379057 10 1 0 -0.127047 1.068484 -1.457579 11 6 0 1.577131 -0.692650 0.227067 12 1 0 1.474604 -1.235912 1.159720 13 1 0 2.076181 -1.235200 -0.570821 14 6 0 1.576640 0.693363 0.227491 15 1 0 2.075462 1.236650 -0.570014 16 1 0 1.473325 1.236002 1.160406 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403419 3.4572890 2.2551553 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9713308901 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000062 -0.000210 0.000246 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543896499 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0103 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 0.000009408 0.000035027 -0.000007609 2 1 0.000007881 0.000002719 0.000001789 3 6 0.000000818 -0.000002242 -0.000027313 4 1 -0.000001862 -0.000001923 0.000001544 5 6 -0.000005530 -0.000024987 0.000018253 6 1 0.000025925 0.000009134 0.000009123 7 1 -0.000006304 0.000002297 0.000006050 8 6 -0.000006504 -0.000035874 0.000028243 9 1 -0.000001607 0.000000729 -0.000000418 10 1 0.000027336 0.000006969 -0.000008595 11 6 -0.000003742 -0.000000621 0.000021537 12 1 -0.000018586 -0.000010954 -0.000005714 13 1 -0.000016959 0.000001298 0.000005357 14 6 0.000004655 0.000022064 -0.000041174 15 1 -0.000011034 0.000002629 0.000000915 16 1 -0.000003896 -0.000006265 -0.000001988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041174 RMS 0.000015001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036699 RMS 0.000009395 Search for a saddle point. Step number 37 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 10 12 13 16 17 18 19 23 24 25 26 28 29 30 31 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03515 0.00128 0.00741 0.01154 0.01624 Eigenvalues --- 0.01739 0.01994 0.02295 0.02404 0.02902 Eigenvalues --- 0.03317 0.03491 0.03982 0.04310 0.04587 Eigenvalues --- 0.04990 0.05109 0.05425 0.05685 0.05901 Eigenvalues --- 0.06264 0.07678 0.08262 0.11346 0.12154 Eigenvalues --- 0.12365 0.14069 0.15782 0.39028 0.39183 Eigenvalues --- 0.39197 0.39351 0.39411 0.39469 0.39555 Eigenvalues --- 0.39674 0.39728 0.39740 0.41738 0.46294 Eigenvalues --- 0.46542 0.59927 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D43 D9 1 0.60996 0.58744 0.17807 -0.17107 -0.16560 D11 D14 D6 A11 R14 1 0.16246 0.14822 -0.14116 -0.10337 -0.10067 RFO step: Lambda0=1.046580125D-09 Lambda=-1.55027355D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057830 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R2 2.65920 0.00000 0.00000 0.00005 0.00005 2.65925 R3 2.61363 -0.00001 0.00000 -0.00005 -0.00005 2.61359 R4 2.05809 0.00000 0.00000 -0.00001 -0.00001 2.05808 R5 2.61363 -0.00002 0.00000 -0.00007 -0.00007 2.61356 R6 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R7 2.05473 -0.00001 0.00000 -0.00002 -0.00002 2.05471 R8 4.29441 -0.00002 0.00000 -0.00061 -0.00061 4.29381 R9 2.05472 0.00000 0.00000 -0.00001 -0.00001 2.05471 R10 2.04850 0.00001 0.00000 0.00001 0.00001 2.04852 R11 4.29435 -0.00003 0.00000 -0.00008 -0.00008 4.29427 R12 2.04884 0.00000 0.00000 -0.00001 -0.00001 2.04882 R13 2.05280 0.00000 0.00000 -0.00003 -0.00003 2.05277 R14 2.61919 -0.00004 0.00000 -0.00016 -0.00016 2.61903 R15 2.05277 0.00001 0.00000 0.00001 0.00001 2.05278 R16 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 A1 2.05798 -0.00001 0.00000 -0.00007 -0.00007 2.05791 A2 2.07119 -0.00001 0.00000 -0.00006 -0.00006 2.07113 A3 2.12977 0.00001 0.00000 0.00015 0.00015 2.12992 A4 2.05793 0.00001 0.00000 0.00000 0.00000 2.05793 A5 2.12994 -0.00002 0.00000 -0.00012 -0.00012 2.12981 A6 2.07110 0.00001 0.00000 0.00006 0.00006 2.07116 A7 2.10577 0.00001 0.00000 0.00014 0.00014 2.10591 A8 2.09485 -0.00001 0.00000 0.00009 0.00009 2.09495 A9 1.78486 0.00001 0.00000 0.00023 0.00023 1.78510 A10 1.99824 0.00000 0.00000 -0.00009 -0.00009 1.99815 A11 1.47799 -0.00003 0.00000 -0.00053 -0.00053 1.47746 A12 1.82336 0.00000 0.00000 -0.00010 -0.00010 1.82327 A13 2.09476 0.00000 0.00000 0.00017 0.00017 2.09493 A14 2.10604 -0.00001 0.00000 -0.00016 -0.00016 2.10588 A15 1.78483 0.00001 0.00000 0.00027 0.00027 1.78510 A16 1.99807 0.00001 0.00000 0.00011 0.00011 1.99818 A17 1.82340 0.00000 0.00000 0.00008 0.00008 1.82348 A18 1.47800 -0.00002 0.00000 -0.00071 -0.00071 1.47730 A19 1.59366 -0.00001 0.00000 -0.00007 -0.00007 1.59360 A20 1.58465 -0.00001 0.00000 -0.00048 -0.00048 1.58417 A21 1.90441 0.00001 0.00000 0.00004 0.00004 1.90445 A22 2.00978 0.00001 0.00000 0.00029 0.00029 2.01007 A23 2.09529 0.00000 0.00000 -0.00007 -0.00007 2.09522 A24 2.09421 -0.00001 0.00000 0.00002 0.00002 2.09423 A25 1.90441 0.00000 0.00000 0.00007 0.00007 1.90448 A26 1.58441 0.00000 0.00000 0.00000 0.00000 1.58441 A27 1.59373 0.00000 0.00000 -0.00036 -0.00036 1.59336 A28 2.09411 0.00001 0.00000 0.00012 0.00012 2.09423 A29 2.09532 0.00000 0.00000 -0.00003 -0.00003 2.09529 A30 2.00994 0.00000 0.00000 0.00004 0.00004 2.00998 D1 -0.00017 0.00000 0.00000 0.00009 0.00009 -0.00008 D2 -2.90380 0.00000 0.00000 0.00036 0.00036 -2.90344 D3 2.90337 0.00000 0.00000 0.00014 0.00014 2.90351 D4 -0.00026 0.00000 0.00000 0.00040 0.00040 0.00015 D5 -0.11413 0.00000 0.00000 -0.00005 -0.00005 -0.11417 D6 -2.80253 -0.00001 0.00000 -0.00037 -0.00037 -2.80291 D7 1.89120 0.00001 0.00000 0.00034 0.00034 1.89155 D8 -3.01594 0.00000 0.00000 -0.00009 -0.00009 -3.01603 D9 0.57884 -0.00001 0.00000 -0.00042 -0.00042 0.57842 D10 -1.01061 0.00001 0.00000 0.00030 0.00030 -1.01031 D11 -0.57865 0.00001 0.00000 0.00015 0.00015 -0.57850 D12 3.01610 0.00000 0.00000 -0.00020 -0.00020 3.01590 D13 1.01074 -0.00001 0.00000 -0.00030 -0.00030 1.01044 D14 2.80264 0.00001 0.00000 0.00043 0.00043 2.80306 D15 0.11420 0.00000 0.00000 0.00007 0.00007 0.11427 D16 -1.89116 -0.00001 0.00000 -0.00003 -0.00003 -1.89119 D17 1.27592 0.00000 0.00000 -0.00090 -0.00090 1.27501 D18 -2.99697 0.00000 0.00000 -0.00063 -0.00063 -2.99760 D19 -0.86302 0.00000 0.00000 -0.00081 -0.00081 -0.86382 D20 -2.90855 0.00000 0.00000 -0.00085 -0.00085 -2.90940 D21 -0.89825 0.00001 0.00000 -0.00059 -0.00059 -0.89883 D22 1.23570 0.00000 0.00000 -0.00076 -0.00076 1.23495 D23 -0.91972 -0.00001 0.00000 -0.00108 -0.00108 -0.92080 D24 1.09058 0.00000 0.00000 -0.00081 -0.00081 1.08977 D25 -3.05865 0.00000 0.00000 -0.00098 -0.00098 -3.05963 D26 0.86398 -0.00001 0.00000 -0.00122 -0.00122 0.86276 D27 2.99772 -0.00001 0.00000 -0.00107 -0.00107 2.99665 D28 -1.27501 -0.00001 0.00000 -0.00105 -0.00105 -1.27606 D29 3.05951 0.00000 0.00000 -0.00086 -0.00086 3.05865 D30 -1.08994 0.00000 0.00000 -0.00071 -0.00071 -1.09065 D31 0.92052 0.00000 0.00000 -0.00069 -0.00069 0.91983 D32 -1.23502 0.00000 0.00000 -0.00092 -0.00092 -1.23595 D33 0.89872 0.00000 0.00000 -0.00077 -0.00077 0.89794 D34 2.90917 0.00000 0.00000 -0.00075 -0.00075 2.90842 D35 -0.00052 0.00000 0.00000 0.00109 0.00109 0.00056 D36 -1.78964 0.00000 0.00000 0.00098 0.00098 -1.78866 D37 1.80086 0.00000 0.00000 0.00066 0.00066 1.80152 D38 -1.80182 0.00001 0.00000 0.00118 0.00118 -1.80064 D39 2.69225 0.00001 0.00000 0.00108 0.00108 2.69333 D40 -0.00043 0.00000 0.00000 0.00075 0.00075 0.00032 D41 1.78895 0.00000 0.00000 0.00052 0.00052 1.78946 D42 -0.00017 0.00000 0.00000 0.00041 0.00041 0.00024 D43 -2.69285 -0.00001 0.00000 0.00009 0.00009 -2.69276 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001863 0.001800 NO RMS Displacement 0.000578 0.001200 YES Predicted change in Energy=-7.699056D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.746113 1.750951 0.039628 2 1 0 -3.004922 0.778159 0.455339 3 6 0 -2.089045 1.781957 -1.204378 4 1 0 -1.871717 0.831640 -1.689957 5 6 0 -1.477430 2.926548 -1.682532 6 1 0 -1.882407 3.905991 -1.454902 7 1 0 -0.880004 2.885717 -2.590081 8 6 0 -2.819699 2.863198 0.858357 9 1 0 -3.231295 2.774673 1.860847 10 1 0 -2.880415 3.858875 0.434022 11 6 0 0.018860 3.397576 -0.038734 12 1 0 0.648784 2.568298 -0.340336 13 1 0 0.253923 4.349872 -0.505508 14 6 0 -0.628381 3.367623 1.186410 15 1 0 -0.900674 4.296452 1.679510 16 1 0 -0.505315 2.515046 1.844765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089092 0.000000 3 C 1.407213 2.145017 0.000000 4 H 2.145032 2.426789 1.089092 0.000000 5 C 2.440782 3.394009 1.383038 2.131703 0.000000 6 H 2.761124 3.833066 2.148716 3.083342 1.084034 7 H 3.418395 4.269855 2.144817 2.452132 1.087304 8 C 1.383050 2.131695 2.440864 3.394084 2.874337 9 H 2.144819 2.452095 3.418453 4.269899 3.956594 10 H 2.148704 3.083305 2.761197 3.833133 2.705069 11 C 3.219097 4.030969 2.900382 3.589547 2.272184 12 H 3.512513 4.145752 2.976677 3.345203 2.539806 13 H 4.006467 4.929547 3.545717 4.277759 2.531565 14 C 2.900608 3.589950 3.219277 4.031202 3.024278 15 H 3.546044 4.278416 4.006460 4.929620 3.675950 16 H 2.977169 3.345941 3.513246 4.146706 3.681870 6 7 8 9 10 6 H 0.000000 7 H 1.826034 0.000000 8 C 2.705014 3.956596 0.000000 9 H 3.754140 5.035043 1.087305 0.000000 10 H 2.136884 3.754181 1.084029 1.826045 0.000000 11 C 2.424630 2.753057 3.024525 3.815746 2.973565 12 H 3.072231 2.738485 3.681604 4.465737 3.836725 13 H 2.379556 2.788366 3.676613 4.497514 3.308756 14 C 2.973037 3.815420 2.272430 2.753473 2.424680 15 H 3.307688 4.496666 2.532028 2.789352 2.379514 16 H 3.836524 4.466055 2.539801 2.738363 3.071999 11 12 13 14 15 11 C 0.000000 12 H 1.084191 0.000000 13 H 1.086278 1.832267 0.000000 14 C 1.385928 2.145000 2.146127 0.000000 15 H 2.146132 3.076867 2.471893 1.086284 0.000000 16 H 2.145038 2.471730 3.076819 1.084189 1.832219 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323070 0.703345 0.289830 2 1 0 -1.871100 1.212939 1.081093 3 6 0 -1.322843 -0.703869 0.289664 4 1 0 -1.870638 -1.213850 1.080840 5 6 0 -0.446612 -1.437133 -0.489654 6 1 0 -0.125931 -1.068223 -1.457228 7 1 0 -0.393390 -2.517485 -0.379032 8 6 0 -0.447238 1.437205 -0.489398 9 1 0 -0.394533 2.517557 -0.378526 10 1 0 -0.126519 1.068661 -1.457093 11 6 0 1.576852 -0.692779 0.227528 12 1 0 1.473548 -1.235385 1.160467 13 1 0 2.075668 -1.235982 -0.570039 14 6 0 1.576843 0.693150 0.227135 15 1 0 2.075461 1.235910 -0.570865 16 1 0 1.473834 1.236345 1.159762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3407450 3.4575120 2.2551625 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9775822081 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000056 0.000041 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543896538 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0103 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 -0.000004636 0.000003817 0.000008496 2 1 -0.000000337 -0.000000726 -0.000000627 3 6 0.000007749 0.000004278 0.000016994 4 1 -0.000004270 0.000000379 -0.000001332 5 6 -0.000006130 0.000011488 -0.000004657 6 1 -0.000003997 -0.000004139 -0.000007664 7 1 -0.000005263 -0.000005214 -0.000005196 8 6 -0.000005213 -0.000000492 -0.000025916 9 1 0.000000103 -0.000004166 -0.000000793 10 1 -0.000006144 0.000000252 0.000002184 11 6 0.000004237 -0.000006801 -0.000011089 12 1 0.000009638 0.000008714 -0.000003981 13 1 0.000009383 -0.000000545 0.000002289 14 6 -0.000000632 -0.000007501 0.000027005 15 1 0.000006447 -0.000000144 0.000001423 16 1 -0.000000938 0.000000801 0.000002865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027005 RMS 0.000007807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025041 RMS 0.000005317 Search for a saddle point. Step number 38 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 10 12 13 16 17 18 19 23 24 25 26 28 29 30 31 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03578 -0.00059 0.00758 0.01150 0.01631 Eigenvalues --- 0.01759 0.02017 0.02250 0.02439 0.03138 Eigenvalues --- 0.03343 0.03447 0.04008 0.04496 0.04590 Eigenvalues --- 0.05059 0.05119 0.05417 0.05689 0.05902 Eigenvalues --- 0.06296 0.07685 0.08261 0.11353 0.12168 Eigenvalues --- 0.12383 0.14130 0.15813 0.39028 0.39184 Eigenvalues --- 0.39197 0.39352 0.39408 0.39468 0.39556 Eigenvalues --- 0.39674 0.39727 0.39738 0.41719 0.46344 Eigenvalues --- 0.46513 0.59944 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D9 D43 1 0.59696 0.59694 0.18656 -0.16659 -0.16555 D11 D14 D6 D38 A11 1 0.16303 0.14678 -0.14217 0.10195 -0.10165 RFO step: Lambda0=3.342808814D-09 Lambda=-5.94522307D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08187099 RMS(Int)= 0.00354560 Iteration 2 RMS(Cart)= 0.00440491 RMS(Int)= 0.00119552 Iteration 3 RMS(Cart)= 0.00000381 RMS(Int)= 0.00119552 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00119552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05809 0.00000 0.00000 -0.00047 -0.00047 2.05762 R2 2.65925 -0.00001 0.00000 0.00552 0.00620 2.66545 R3 2.61359 -0.00001 0.00000 0.00368 0.00433 2.61791 R4 2.05808 0.00000 0.00000 0.00016 0.00016 2.05825 R5 2.61356 0.00000 0.00000 -0.00564 -0.00556 2.60800 R6 2.04853 0.00000 0.00000 0.00025 0.00025 2.04878 R7 2.05471 0.00000 0.00000 -0.00125 -0.00125 2.05345 R8 4.29381 0.00002 0.00000 0.07845 0.07816 4.37196 R9 2.05471 0.00000 0.00000 0.00005 0.00005 2.05476 R10 2.04852 0.00000 0.00000 0.00077 0.00077 2.04929 R11 4.29427 0.00001 0.00000 -0.06685 -0.06704 4.22723 R12 2.04882 0.00000 0.00000 -0.00133 -0.00133 2.04750 R13 2.05277 0.00000 0.00000 -0.00080 -0.00080 2.05196 R14 2.61903 0.00003 0.00000 -0.01160 -0.01223 2.60679 R15 2.05278 0.00000 0.00000 -0.00034 -0.00034 2.05244 R16 2.04882 0.00000 0.00000 0.00081 0.00081 2.04963 A1 2.05791 0.00000 0.00000 0.00229 0.00200 2.05991 A2 2.07113 0.00000 0.00000 0.00172 0.00172 2.07285 A3 2.12992 0.00000 0.00000 -0.00397 -0.00386 2.12605 A4 2.05793 0.00000 0.00000 -0.00129 -0.00125 2.05668 A5 2.12981 0.00001 0.00000 0.00107 0.00059 2.13041 A6 2.07116 0.00000 0.00000 -0.00137 -0.00116 2.07000 A7 2.10591 0.00000 0.00000 0.00574 0.00585 2.11176 A8 2.09495 0.00000 0.00000 0.00714 0.00738 2.10233 A9 1.78510 -0.00001 0.00000 0.02541 0.02273 1.80782 A10 1.99815 0.00000 0.00000 0.00313 0.00230 2.00045 A11 1.47746 0.00001 0.00000 -0.06016 -0.06001 1.41745 A12 1.82327 0.00000 0.00000 -0.00720 -0.00553 1.81774 A13 2.09493 0.00000 0.00000 0.01285 0.01294 2.10787 A14 2.10588 0.00000 0.00000 -0.01178 -0.01156 2.09432 A15 1.78510 0.00000 0.00000 0.00091 -0.00113 1.78397 A16 1.99818 0.00000 0.00000 -0.00367 -0.00370 1.99448 A17 1.82348 0.00000 0.00000 -0.01037 -0.00861 1.81487 A18 1.47730 0.00001 0.00000 0.01312 0.01294 1.49023 A19 1.59360 0.00000 0.00000 -0.05712 -0.05469 1.53890 A20 1.58417 0.00001 0.00000 0.01412 0.01610 1.60027 A21 1.90445 0.00000 0.00000 -0.00283 -0.00840 1.89606 A22 2.01007 -0.00001 0.00000 0.01570 0.01533 2.02539 A23 2.09522 0.00000 0.00000 0.00094 0.00039 2.09561 A24 2.09423 0.00000 0.00000 0.00374 0.00392 2.09814 A25 1.90448 0.00000 0.00000 0.00435 -0.00108 1.90340 A26 1.58441 0.00001 0.00000 -0.04077 -0.03802 1.54639 A27 1.59336 0.00000 0.00000 0.03959 0.04157 1.63493 A28 2.09423 0.00000 0.00000 0.01247 0.01233 2.10656 A29 2.09529 0.00000 0.00000 -0.01398 -0.01348 2.08181 A30 2.00998 0.00000 0.00000 0.00005 0.00025 2.01023 D1 -0.00008 0.00000 0.00000 -0.02074 -0.02065 -0.02073 D2 -2.90344 0.00000 0.00000 -0.01283 -0.01184 -2.91528 D3 2.90351 0.00000 0.00000 -0.02033 -0.02107 2.88243 D4 0.00015 0.00000 0.00000 -0.01242 -0.01227 -0.01212 D5 -0.11417 0.00000 0.00000 -0.01842 -0.01806 -0.13223 D6 -2.80291 0.00000 0.00000 -0.01092 -0.01127 -2.81417 D7 1.89155 -0.00001 0.00000 -0.02431 -0.02321 1.86833 D8 -3.01603 0.00000 0.00000 -0.01891 -0.01765 -3.03368 D9 0.57842 0.00000 0.00000 -0.01140 -0.01086 0.56756 D10 -1.01031 -0.00001 0.00000 -0.02479 -0.02281 -1.03312 D11 -0.57850 0.00000 0.00000 0.00697 0.00664 -0.57186 D12 3.01590 0.00001 0.00000 -0.03452 -0.03571 2.98019 D13 1.01044 0.00001 0.00000 -0.04782 -0.04971 0.96074 D14 2.80306 -0.00001 0.00000 0.01492 0.01551 2.81858 D15 0.11427 0.00000 0.00000 -0.02657 -0.02683 0.08744 D16 -1.89119 0.00000 0.00000 -0.03987 -0.04083 -1.93201 D17 1.27501 0.00000 0.00000 0.13969 0.14015 1.41516 D18 -2.99760 0.00000 0.00000 0.15439 0.15439 -2.84322 D19 -0.86382 0.00000 0.00000 0.16368 0.16334 -0.70048 D20 -2.90940 0.00000 0.00000 0.13417 0.13430 -2.77510 D21 -0.89883 0.00000 0.00000 0.14887 0.14854 -0.75029 D22 1.23495 0.00000 0.00000 0.15816 0.15750 1.39244 D23 -0.92080 0.00001 0.00000 0.12283 0.12336 -0.79744 D24 1.08977 0.00000 0.00000 0.13753 0.13760 1.22737 D25 -3.05963 0.00000 0.00000 0.14683 0.14655 -2.91308 D26 0.86276 0.00001 0.00000 0.14947 0.14986 1.01262 D27 2.99665 0.00000 0.00000 0.14695 0.14752 -3.13902 D28 -1.27606 0.00000 0.00000 0.14674 0.14665 -1.12941 D29 3.05865 0.00000 0.00000 0.15969 0.16000 -3.06454 D30 -1.09065 0.00000 0.00000 0.15717 0.15766 -0.93299 D31 0.91983 0.00000 0.00000 0.15696 0.15679 1.07662 D32 -1.23595 0.00000 0.00000 0.15893 0.15913 -1.07682 D33 0.89794 0.00000 0.00000 0.15641 0.15679 1.05473 D34 2.90842 0.00000 0.00000 0.15620 0.15591 3.06434 D35 0.00056 0.00000 0.00000 -0.17109 -0.17029 -0.16972 D36 -1.78866 0.00000 0.00000 -0.12899 -0.12782 -1.91648 D37 1.80152 0.00000 0.00000 -0.12533 -0.12558 1.67594 D38 -1.80064 0.00000 0.00000 -0.09793 -0.09689 -1.89753 D39 2.69333 0.00000 0.00000 -0.05583 -0.05443 2.63890 D40 0.00032 0.00000 0.00000 -0.05216 -0.05219 -0.05187 D41 1.78946 0.00000 0.00000 -0.15350 -0.15387 1.63560 D42 0.00024 0.00000 0.00000 -0.11141 -0.11140 -0.11116 D43 -2.69276 0.00000 0.00000 -0.10774 -0.10916 -2.80192 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.272087 0.001800 NO RMS Displacement 0.081723 0.001200 NO Predicted change in Energy=-1.666897D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.759976 1.769432 0.050309 2 1 0 -3.047832 0.814185 0.486453 3 6 0 -2.101418 1.756901 -1.196944 4 1 0 -1.895404 0.789802 -1.653657 5 6 0 -1.469564 2.874604 -1.703071 6 1 0 -1.847349 3.870068 -1.498744 7 1 0 -0.845400 2.800436 -2.589471 8 6 0 -2.797177 2.903452 0.845155 9 1 0 -3.221869 2.867966 1.845490 10 1 0 -2.816845 3.886187 0.387061 11 6 0 0.003495 3.473588 -0.022655 12 1 0 0.680187 2.712280 -0.392044 13 1 0 0.128677 4.467139 -0.442490 14 6 0 -0.625003 3.308243 1.194122 15 1 0 -0.908858 4.168699 1.793007 16 1 0 -0.471516 2.389595 1.749929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088843 0.000000 3 C 1.410495 2.149010 0.000000 4 H 2.147244 2.430793 1.089179 0.000000 5 C 2.441497 3.395625 1.380095 2.128422 0.000000 6 H 2.764982 3.836742 2.149676 3.084534 1.084167 7 H 3.420089 4.272846 2.146084 2.453753 1.086640 8 C 1.385340 2.134604 2.443118 3.394815 2.873472 9 H 2.154715 2.468863 3.427284 4.280456 3.957638 10 H 2.144129 3.082277 2.748593 3.821149 2.684607 11 C 3.247498 4.079487 2.959160 3.669972 2.313543 12 H 3.594351 4.274652 3.049252 3.452718 2.523207 13 H 3.983063 4.929221 3.589974 4.368826 2.584494 14 C 2.869557 3.548411 3.209932 4.008280 3.048779 15 H 3.495729 4.187489 4.022286 4.926430 3.769833 16 H 2.917252 3.273483 3.426506 4.021342 3.626919 6 7 8 9 10 6 H 0.000000 7 H 1.826937 0.000000 8 C 2.707468 3.951797 0.000000 9 H 3.751988 5.032001 1.087333 0.000000 10 H 2.120482 3.731647 1.084437 1.824235 0.000000 11 C 2.400346 2.786091 2.986957 3.776204 2.879657 12 H 2.992273 2.676541 3.695845 4.500760 3.770185 13 H 2.318802 2.887257 3.558619 4.361005 3.114765 14 C 3.010200 3.823875 2.236956 2.713271 2.406146 15 H 3.435924 4.591545 2.462727 2.654182 2.386821 16 H 3.826042 4.374811 2.547816 2.793280 3.098026 11 12 13 14 15 11 C 0.000000 12 H 1.083490 0.000000 13 H 1.085852 1.840174 0.000000 14 C 1.379455 2.138835 2.142329 0.000000 15 H 2.147603 3.069311 2.482538 1.086104 0.000000 16 H 2.131369 2.453283 3.079468 1.084617 1.832577 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285336 0.778484 0.262265 2 1 0 -1.815856 1.344661 1.026183 3 6 0 -1.374771 -0.628706 0.298510 4 1 0 -1.954867 -1.080976 1.101785 5 6 0 -0.541619 -1.435285 -0.449787 6 1 0 -0.180533 -1.116484 -1.421075 7 1 0 -0.529166 -2.510454 -0.292802 8 6 0 -0.344383 1.430602 -0.517810 9 1 0 -0.223508 2.509538 -0.457991 10 1 0 -0.028131 0.998144 -1.460661 11 6 0 1.579138 -0.748746 0.169518 12 1 0 1.485287 -1.370935 1.051574 13 1 0 2.021579 -1.221178 -0.702337 14 6 0 1.580004 0.625444 0.289920 15 1 0 2.109675 1.244606 -0.428210 16 1 0 1.437316 1.072326 1.267841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3636780 3.4427765 2.2505153 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0410862174 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999703 0.002608 0.002304 0.024121 Ang= 2.79 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543269010 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0102 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 -0.000692453 0.001732679 0.000874019 2 1 0.000137052 -0.000101690 0.000009994 3 6 0.001484100 0.000126250 0.002028032 4 1 -0.000325704 -0.000037987 -0.000015721 5 6 -0.000856711 0.001755460 -0.000808761 6 1 -0.000612399 -0.000708233 -0.000616552 7 1 -0.000545008 -0.000202415 -0.000714994 8 6 -0.001072389 -0.001282075 -0.002690605 9 1 -0.000141881 -0.001163511 -0.000202747 10 1 -0.000487996 0.000030160 0.000582919 11 6 0.001635013 -0.001159690 -0.001834687 12 1 0.000379897 0.000555711 -0.000625545 13 1 0.001437765 0.000020627 0.000006853 14 6 -0.000531749 -0.000339023 0.003369214 15 1 0.000119152 0.000279034 -0.000408938 16 1 0.000073309 0.000494701 0.001047520 ------------------------------------------------------------------- Cartesian Forces: Max 0.003369214 RMS 0.001050485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003938225 RMS 0.000716743 Search for a saddle point. Step number 39 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 27 28 32 34 35 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03647 0.00164 0.00753 0.01126 0.01634 Eigenvalues --- 0.01752 0.01986 0.02268 0.02441 0.03137 Eigenvalues --- 0.03395 0.03427 0.04036 0.04550 0.04798 Eigenvalues --- 0.05084 0.05133 0.05400 0.05670 0.05894 Eigenvalues --- 0.06276 0.07683 0.08254 0.11283 0.12108 Eigenvalues --- 0.12406 0.14012 0.15850 0.39029 0.39190 Eigenvalues --- 0.39196 0.39352 0.39412 0.39473 0.39567 Eigenvalues --- 0.39676 0.39728 0.39738 0.41782 0.46360 Eigenvalues --- 0.47018 0.59902 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D43 D9 1 0.60716 0.58891 0.18378 -0.17180 -0.16508 D11 D14 D6 A11 D38 1 0.16094 0.15009 -0.13874 -0.10015 0.09915 RFO step: Lambda0=6.092574922D-05 Lambda=-9.54735178D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05199183 RMS(Int)= 0.00146418 Iteration 2 RMS(Cart)= 0.00179405 RMS(Int)= 0.00049590 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00049590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05762 0.00006 0.00000 0.00034 0.00034 2.05795 R2 2.66545 -0.00047 0.00000 -0.00647 -0.00619 2.65926 R3 2.61791 -0.00260 0.00000 -0.00380 -0.00342 2.61450 R4 2.05825 -0.00002 0.00000 -0.00005 -0.00005 2.05820 R5 2.60800 0.00037 0.00000 0.00539 0.00530 2.61330 R6 2.04878 -0.00056 0.00000 -0.00047 -0.00047 2.04831 R7 2.05345 0.00028 0.00000 0.00120 0.00120 2.05466 R8 4.37196 0.00151 0.00000 -0.05159 -0.05169 4.32027 R9 2.05476 -0.00009 0.00000 0.00004 0.00004 2.05480 R10 2.04929 -0.00021 0.00000 -0.00059 -0.00059 2.04869 R11 4.22723 0.00175 0.00000 0.03887 0.03878 4.26601 R12 2.04750 0.00006 0.00000 0.00095 0.00095 2.04845 R13 2.05196 0.00018 0.00000 0.00093 0.00093 2.05290 R14 2.60679 0.00394 0.00000 0.01292 0.01265 2.61945 R15 2.05244 -0.00004 0.00000 0.00030 0.00030 2.05274 R16 2.04963 0.00013 0.00000 -0.00040 -0.00040 2.04923 A1 2.05991 -0.00009 0.00000 -0.00112 -0.00130 2.05860 A2 2.07285 -0.00004 0.00000 -0.00105 -0.00109 2.07176 A3 2.12605 0.00017 0.00000 0.00170 0.00185 2.12791 A4 2.05668 -0.00059 0.00000 0.00033 0.00042 2.05710 A5 2.13041 0.00110 0.00000 0.00228 0.00192 2.13233 A6 2.07000 -0.00033 0.00000 0.00012 0.00025 2.07025 A7 2.11176 -0.00034 0.00000 -0.00359 -0.00362 2.10813 A8 2.10233 0.00007 0.00000 -0.00914 -0.00898 2.09335 A9 1.80782 -0.00122 0.00000 -0.01920 -0.02027 1.78755 A10 2.00045 -0.00001 0.00000 -0.00024 -0.00089 1.99956 A11 1.41745 0.00150 0.00000 0.04907 0.04915 1.46660 A12 1.81774 0.00054 0.00000 0.00841 0.00896 1.82669 A13 2.10787 -0.00045 0.00000 -0.01190 -0.01192 2.09595 A14 2.09432 0.00023 0.00000 0.00813 0.00830 2.10262 A15 1.78397 -0.00041 0.00000 -0.00102 -0.00183 1.78214 A16 1.99448 0.00009 0.00000 0.00312 0.00310 1.99757 A17 1.81487 0.00016 0.00000 0.00665 0.00735 1.82222 A18 1.49023 0.00069 0.00000 -0.00180 -0.00190 1.48833 A19 1.53890 0.00042 0.00000 0.03583 0.03677 1.57568 A20 1.60027 0.00037 0.00000 -0.00533 -0.00459 1.59567 A21 1.89606 -0.00065 0.00000 0.00919 0.00693 1.90299 A22 2.02539 -0.00062 0.00000 -0.01398 -0.01430 2.01110 A23 2.09561 0.00033 0.00000 0.00384 0.00332 2.09893 A24 2.09814 0.00021 0.00000 -0.00542 -0.00529 2.09285 A25 1.90340 -0.00021 0.00000 0.00360 0.00145 1.90485 A26 1.54639 0.00054 0.00000 0.02730 0.02851 1.57491 A27 1.63493 -0.00022 0.00000 -0.02453 -0.02382 1.61111 A28 2.10656 -0.00017 0.00000 -0.01111 -0.01131 2.09525 A29 2.08181 0.00030 0.00000 0.00940 0.00972 2.09153 A30 2.01023 -0.00019 0.00000 -0.00132 -0.00124 2.00899 D1 -0.02073 0.00027 0.00000 0.01722 0.01730 -0.00343 D2 -2.91528 -0.00053 0.00000 0.00446 0.00487 -2.91041 D3 2.88243 0.00045 0.00000 0.01479 0.01454 2.89697 D4 -0.01212 -0.00035 0.00000 0.00203 0.00212 -0.01001 D5 -0.13223 -0.00015 0.00000 0.00836 0.00853 -0.12370 D6 -2.81417 0.00014 0.00000 0.00915 0.00904 -2.80514 D7 1.86833 -0.00049 0.00000 0.00997 0.01043 1.87876 D8 -3.03368 -0.00033 0.00000 0.01082 0.01133 -3.02235 D9 0.56756 -0.00004 0.00000 0.01161 0.01184 0.57940 D10 -1.03312 -0.00067 0.00000 0.01243 0.01323 -1.01989 D11 -0.57186 0.00022 0.00000 -0.00670 -0.00677 -0.57863 D12 2.98019 0.00100 0.00000 0.03040 0.03000 3.01019 D13 0.96074 0.00121 0.00000 0.03939 0.03867 0.99941 D14 2.81858 -0.00055 0.00000 -0.01959 -0.01931 2.79927 D15 0.08744 0.00023 0.00000 0.01752 0.01746 0.10490 D16 -1.93201 0.00043 0.00000 0.02651 0.02613 -1.90588 D17 1.41516 0.00029 0.00000 -0.08602 -0.08571 1.32945 D18 -2.84322 -0.00033 0.00000 -0.09929 -0.09914 -2.94235 D19 -0.70048 -0.00012 0.00000 -0.10509 -0.10508 -0.80557 D20 -2.77510 0.00027 0.00000 -0.07965 -0.07968 -2.85478 D21 -0.75029 -0.00035 0.00000 -0.09292 -0.09311 -0.84340 D22 1.39244 -0.00013 0.00000 -0.09872 -0.09905 1.29339 D23 -0.79744 0.00054 0.00000 -0.07020 -0.06986 -0.86730 D24 1.22737 -0.00008 0.00000 -0.08346 -0.08328 1.14408 D25 -2.91308 0.00014 0.00000 -0.08927 -0.08923 -3.00232 D26 1.01262 0.00004 0.00000 -0.09265 -0.09244 0.92018 D27 -3.13902 0.00003 0.00000 -0.09319 -0.09285 3.05132 D28 -1.12941 -0.00013 0.00000 -0.09297 -0.09290 -1.22231 D29 -3.06454 -0.00059 0.00000 -0.10350 -0.10340 3.11525 D30 -0.93299 -0.00060 0.00000 -0.10405 -0.10381 -1.03680 D31 1.07662 -0.00075 0.00000 -0.10382 -0.10386 0.97276 D32 -1.07682 -0.00032 0.00000 -0.10057 -0.10049 -1.17731 D33 1.05473 -0.00033 0.00000 -0.10111 -0.10091 0.95382 D34 3.06434 -0.00049 0.00000 -0.10089 -0.10096 2.96338 D35 -0.16972 0.00063 0.00000 0.10694 0.10741 -0.06231 D36 -1.91648 0.00016 0.00000 0.07551 0.07610 -1.84038 D37 1.67594 0.00036 0.00000 0.08340 0.08340 1.75934 D38 -1.89753 0.00038 0.00000 0.05519 0.05567 -1.84186 D39 2.63890 -0.00008 0.00000 0.02376 0.02435 2.66325 D40 -0.05187 0.00011 0.00000 0.03165 0.03166 -0.02021 D41 1.63560 0.00075 0.00000 0.10386 0.10376 1.73935 D42 -0.11116 0.00029 0.00000 0.07242 0.07244 -0.03872 D43 -2.80192 0.00048 0.00000 0.08031 0.07975 -2.72218 Item Value Threshold Converged? Maximum Force 0.003938 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.172585 0.001800 NO RMS Displacement 0.052026 0.001200 NO Predicted change in Energy=-5.551659D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.750112 1.759041 0.044385 2 1 0 -3.017244 0.792361 0.468814 3 6 0 -2.090085 1.774036 -1.198354 4 1 0 -1.876180 0.817216 -1.672691 5 6 0 -1.475110 2.910112 -1.691860 6 1 0 -1.876465 3.894541 -1.480463 7 1 0 -0.872262 2.852082 -2.594842 8 6 0 -2.812744 2.879934 0.852985 9 1 0 -3.232118 2.807540 1.853598 10 1 0 -2.862617 3.870882 0.416113 11 6 0 0.013505 3.422862 -0.034217 12 1 0 0.664376 2.620952 -0.363369 13 1 0 0.214478 4.393938 -0.477805 14 6 0 -0.629201 3.342414 1.191292 15 1 0 -0.899307 4.249486 1.724420 16 1 0 -0.494763 2.465178 1.814443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089022 0.000000 3 C 1.407218 2.145404 0.000000 4 H 2.144561 2.426662 1.089153 0.000000 5 C 2.442364 3.395814 1.382899 2.131064 0.000000 6 H 2.765644 3.837262 2.149828 3.083323 1.083917 7 H 3.418565 4.269589 2.143702 2.449264 1.087277 8 C 1.383532 2.132457 2.439927 3.392786 2.875137 9 H 2.145910 2.454535 3.418594 4.270207 3.958266 10 H 2.147257 3.082852 2.756823 3.828973 2.700334 11 C 3.226772 4.044505 2.915294 3.611772 2.286191 12 H 3.545121 4.194115 3.000254 3.379676 2.534936 13 H 4.000520 4.930666 3.562877 4.311791 2.555461 14 C 2.884567 3.567561 3.210047 4.016712 3.035624 15 H 3.528500 4.244281 4.011037 4.926978 3.714356 16 H 2.952682 3.312393 3.478459 4.096851 3.667861 6 7 8 9 10 6 H 0.000000 7 H 1.826742 0.000000 8 C 2.711278 3.956484 0.000000 9 H 3.759699 5.035825 1.087356 0.000000 10 H 2.137770 3.750376 1.084122 1.825812 0.000000 11 C 2.426128 2.768966 3.011575 3.804805 2.945436 12 H 3.053817 2.719218 3.692825 4.486918 3.822250 13 H 2.372080 2.835519 3.636933 4.453215 3.246719 14 C 2.999798 3.825483 2.257476 2.738597 2.422462 15 H 3.369288 4.539768 2.509245 2.745525 2.389475 16 H 3.848193 4.442296 2.543513 2.758960 3.088375 11 12 13 14 15 11 C 0.000000 12 H 1.083990 0.000000 13 H 1.086346 1.832753 0.000000 14 C 1.386152 2.147283 2.145550 0.000000 15 H 2.146936 3.075076 2.472079 1.086261 0.000000 16 H 2.143138 2.471990 3.078561 1.084404 1.831807 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.307380 0.731706 0.281380 2 1 0 -1.845861 1.262590 1.065069 3 6 0 -1.337692 -0.675099 0.297030 4 1 0 -1.895925 -1.163374 1.094662 5 6 0 -0.482677 -1.438713 -0.476438 6 1 0 -0.156684 -1.092019 -1.450299 7 1 0 -0.451790 -2.517834 -0.347145 8 6 0 -0.410127 1.435393 -0.502151 9 1 0 -0.336362 2.516281 -0.409520 10 1 0 -0.095401 1.044833 -1.463260 11 6 0 1.575895 -0.715032 0.205643 12 1 0 1.481272 -1.290414 1.119436 13 1 0 2.060379 -1.231134 -0.618409 14 6 0 1.576359 0.670427 0.249446 15 1 0 2.091342 1.238783 -0.519792 16 1 0 1.462765 1.180200 1.199793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403862 3.4586403 2.2556200 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9841704003 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 -0.001390 -0.002151 -0.015164 Ang= -1.76 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543830686 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0103 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 0.000046818 -0.000012425 -0.000147167 2 1 -0.000010617 -0.000016972 -0.000013079 3 6 0.000044600 0.000020387 -0.000024663 4 1 0.000020065 0.000001269 0.000012416 5 6 -0.000024713 -0.000029824 0.000162116 6 1 -0.000078471 -0.000024973 0.000062975 7 1 -0.000021835 0.000180586 -0.000006349 8 6 0.000015666 -0.000044965 -0.000162198 9 1 0.000050901 -0.000124981 0.000003987 10 1 -0.000053947 0.000085513 0.000182901 11 6 -0.000098399 -0.000186261 -0.000062920 12 1 -0.000080790 -0.000098287 0.000105503 13 1 0.000193164 -0.000053909 -0.000035233 14 6 0.000081818 0.000132012 -0.000069162 15 1 -0.000070921 0.000058014 -0.000170224 16 1 -0.000013340 0.000114815 0.000161096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193164 RMS 0.000092757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131834 RMS 0.000055866 Search for a saddle point. Step number 40 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 10 12 13 17 18 19 23 24 25 26 27 28 29 30 31 32 34 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03538 0.00149 0.00716 0.01126 0.01653 Eigenvalues --- 0.01760 0.01995 0.02281 0.02449 0.03137 Eigenvalues --- 0.03395 0.03444 0.04012 0.04610 0.04743 Eigenvalues --- 0.05077 0.05104 0.05407 0.05699 0.05910 Eigenvalues --- 0.06296 0.07675 0.08262 0.11413 0.12166 Eigenvalues --- 0.12429 0.14171 0.15845 0.39029 0.39189 Eigenvalues --- 0.39198 0.39352 0.39416 0.39477 0.39567 Eigenvalues --- 0.39676 0.39728 0.39739 0.41819 0.46415 Eigenvalues --- 0.47055 0.59980 Eigenvectors required to have negative eigenvalues: R11 R8 D39 D43 D9 1 0.59396 0.59129 0.18546 -0.17720 -0.16921 D11 D14 D6 A11 R14 1 0.16546 0.15519 -0.14396 -0.10669 -0.10173 RFO step: Lambda0=6.651043147D-08 Lambda=-1.31391937D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03136258 RMS(Int)= 0.00051304 Iteration 2 RMS(Cart)= 0.00063985 RMS(Int)= 0.00017008 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00017008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05795 0.00001 0.00000 0.00014 0.00014 2.05809 R2 2.65926 -0.00013 0.00000 -0.00017 -0.00008 2.65918 R3 2.61450 0.00002 0.00000 -0.00105 -0.00101 2.61348 R4 2.05820 0.00000 0.00000 -0.00013 -0.00013 2.05807 R5 2.61330 -0.00009 0.00000 -0.00036 -0.00030 2.61300 R6 2.04831 0.00002 0.00000 0.00030 0.00030 2.04861 R7 2.05466 -0.00002 0.00000 -0.00006 -0.00006 2.05459 R8 4.32027 -0.00007 0.00000 -0.02702 -0.02705 4.29322 R9 2.05480 -0.00001 0.00000 -0.00009 -0.00009 2.05472 R10 2.04869 0.00001 0.00000 -0.00011 -0.00011 2.04858 R11 4.26601 0.00001 0.00000 0.02729 0.02726 4.29327 R12 2.04845 -0.00001 0.00000 0.00037 0.00037 2.04882 R13 2.05290 0.00000 0.00000 -0.00018 -0.00018 2.05271 R14 2.61945 -0.00009 0.00000 -0.00085 -0.00094 2.61851 R15 2.05274 -0.00002 0.00000 0.00000 0.00000 2.05273 R16 2.04923 0.00000 0.00000 -0.00045 -0.00045 2.04878 A1 2.05860 0.00002 0.00000 -0.00041 -0.00042 2.05818 A2 2.07176 0.00004 0.00000 0.00011 0.00013 2.07189 A3 2.12791 -0.00006 0.00000 0.00085 0.00082 2.12872 A4 2.05710 0.00000 0.00000 0.00101 0.00098 2.05808 A5 2.13233 0.00000 0.00000 -0.00342 -0.00344 2.12889 A6 2.07025 0.00000 0.00000 0.00112 0.00112 2.07137 A7 2.10813 0.00002 0.00000 -0.00231 -0.00229 2.10584 A8 2.09335 0.00000 0.00000 0.00266 0.00269 2.09604 A9 1.78755 0.00004 0.00000 -0.00106 -0.00140 1.78615 A10 1.99956 -0.00002 0.00000 -0.00234 -0.00234 1.99722 A11 1.46660 0.00002 0.00000 0.00961 0.00961 1.47621 A12 1.82669 -0.00005 0.00000 -0.00408 -0.00381 1.82288 A13 2.09595 -0.00001 0.00000 -0.00040 -0.00037 2.09557 A14 2.10262 0.00004 0.00000 0.00409 0.00411 2.10673 A15 1.78214 0.00004 0.00000 0.00442 0.00410 1.78624 A16 1.99757 -0.00003 0.00000 -0.00075 -0.00078 1.99680 A17 1.82222 -0.00003 0.00000 -0.00014 0.00011 1.82234 A18 1.48833 -0.00001 0.00000 -0.01149 -0.01150 1.47683 A19 1.57568 0.00007 0.00000 0.01923 0.01955 1.59523 A20 1.59567 -0.00001 0.00000 -0.01302 -0.01266 1.58301 A21 1.90299 -0.00003 0.00000 0.00166 0.00087 1.90386 A22 2.01110 0.00000 0.00000 -0.00058 -0.00055 2.01054 A23 2.09893 -0.00001 0.00000 -0.00493 -0.00491 2.09402 A24 2.09285 0.00001 0.00000 0.00220 0.00220 2.09505 A25 1.90485 -0.00001 0.00000 0.00001 -0.00079 1.90406 A26 1.57491 0.00002 0.00000 0.00925 0.00956 1.58447 A27 1.61111 -0.00003 0.00000 -0.01908 -0.01873 1.59238 A28 2.09525 -0.00002 0.00000 -0.00050 -0.00049 2.09476 A29 2.09153 0.00003 0.00000 0.00387 0.00388 2.09542 A30 2.00899 -0.00001 0.00000 0.00089 0.00088 2.00987 D1 -0.00343 0.00000 0.00000 0.00313 0.00313 -0.00030 D2 -2.91041 0.00002 0.00000 0.00930 0.00943 -2.90098 D3 2.89697 0.00001 0.00000 0.00579 0.00567 2.90265 D4 -0.01001 0.00002 0.00000 0.01196 0.01197 0.00196 D5 -0.12370 0.00002 0.00000 0.00776 0.00781 -0.11589 D6 -2.80514 0.00002 0.00000 0.00062 0.00056 -2.80458 D7 1.87876 0.00000 0.00000 0.01064 0.01079 1.88955 D8 -3.02235 0.00001 0.00000 0.00514 0.00532 -3.01703 D9 0.57940 0.00001 0.00000 -0.00200 -0.00193 0.57747 D10 -1.01989 -0.00001 0.00000 0.00802 0.00830 -1.01159 D11 -0.57863 -0.00001 0.00000 0.00060 0.00054 -0.57810 D12 3.01019 0.00000 0.00000 0.00628 0.00609 3.01628 D13 0.99941 0.00003 0.00000 0.01084 0.01057 1.00997 D14 2.79927 0.00000 0.00000 0.00684 0.00691 2.80617 D15 0.10490 0.00001 0.00000 0.01251 0.01246 0.11736 D16 -1.90588 0.00004 0.00000 0.01707 0.01694 -1.88894 D17 1.32945 -0.00011 0.00000 -0.05771 -0.05767 1.27178 D18 -2.94235 -0.00011 0.00000 -0.05794 -0.05801 -3.00036 D19 -0.80557 -0.00011 0.00000 -0.06066 -0.06074 -0.86630 D20 -2.85478 -0.00008 0.00000 -0.05822 -0.05815 -2.91293 D21 -0.84340 -0.00008 0.00000 -0.05845 -0.05849 -0.90188 D22 1.29339 -0.00009 0.00000 -0.06117 -0.06122 1.23217 D23 -0.86730 -0.00010 0.00000 -0.05833 -0.05829 -0.92559 D24 1.14408 -0.00011 0.00000 -0.05856 -0.05862 1.08546 D25 -3.00232 -0.00011 0.00000 -0.06129 -0.06135 -3.06367 D26 0.92018 -0.00006 0.00000 -0.05821 -0.05817 0.86201 D27 3.05132 -0.00008 0.00000 -0.05494 -0.05491 2.99641 D28 -1.22231 -0.00008 0.00000 -0.05407 -0.05411 -1.27642 D29 3.11525 -0.00007 0.00000 -0.05664 -0.05659 3.05865 D30 -1.03680 -0.00009 0.00000 -0.05337 -0.05333 -1.09014 D31 0.97276 -0.00010 0.00000 -0.05250 -0.05254 0.92022 D32 -1.17731 -0.00011 0.00000 -0.06022 -0.06018 -1.23749 D33 0.95382 -0.00012 0.00000 -0.05695 -0.05691 0.89691 D34 2.96338 -0.00013 0.00000 -0.05608 -0.05612 2.90726 D35 -0.06231 0.00010 0.00000 0.06492 0.06489 0.00258 D36 -1.84038 0.00009 0.00000 0.05361 0.05369 -1.78669 D37 1.75934 0.00007 0.00000 0.04287 0.04275 1.80209 D38 -1.84186 0.00004 0.00000 0.04209 0.04217 -1.79969 D39 2.66325 0.00003 0.00000 0.03077 0.03098 2.69422 D40 -0.02021 0.00001 0.00000 0.02003 0.02004 -0.00017 D41 1.73935 0.00007 0.00000 0.05080 0.05068 1.79003 D42 -0.03872 0.00006 0.00000 0.03948 0.03948 0.00076 D43 -2.72218 0.00004 0.00000 0.02875 0.02854 -2.69364 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.103605 0.001800 NO RMS Displacement 0.031357 0.001200 NO Predicted change in Energy=-7.100296D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745936 1.750013 0.039302 2 1 0 -3.003215 0.777053 0.455583 3 6 0 -2.089812 1.781749 -1.205141 4 1 0 -1.871249 0.831743 -1.690757 5 6 0 -1.478147 2.926720 -1.681458 6 1 0 -1.882498 3.905929 -1.451516 7 1 0 -0.881293 2.888527 -2.589427 8 6 0 -2.818990 2.862907 0.857110 9 1 0 -3.230262 2.776008 1.859878 10 1 0 -2.879582 3.858644 0.432810 11 6 0 0.018986 3.396682 -0.038549 12 1 0 0.648326 2.566127 -0.337831 13 1 0 0.254786 4.347856 -0.507168 14 6 0 -0.628631 3.368478 1.186129 15 1 0 -0.901604 4.297679 1.678092 16 1 0 -0.506729 2.516461 1.845392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089097 0.000000 3 C 1.407176 2.145162 0.000000 4 H 2.145088 2.427161 1.089084 0.000000 5 C 2.439866 3.393205 1.382740 2.131559 0.000000 6 H 2.759718 3.831827 2.148447 3.083502 1.084078 7 H 3.418088 4.270007 2.145163 2.453158 1.087245 8 C 1.382997 2.132123 2.439975 3.393445 2.871630 9 H 2.145166 2.453450 3.418116 4.270140 3.953946 10 H 2.149195 3.084154 2.760455 3.832545 2.702338 11 C 3.219064 4.029928 2.901030 3.589108 2.271876 12 H 3.511308 4.142950 2.977394 3.344660 2.541111 13 H 4.006464 4.928701 3.545309 4.275975 2.530147 14 C 2.901313 3.589962 3.220393 4.031823 3.023224 15 H 3.546519 4.278563 4.006841 4.929713 3.674032 16 H 2.977155 3.345079 3.514499 4.147836 3.681118 6 7 8 9 10 6 H 0.000000 7 H 1.825475 0.000000 8 C 2.700864 3.953978 0.000000 9 H 3.749470 5.032558 1.087309 0.000000 10 H 2.132392 3.750760 1.084064 1.825268 0.000000 11 C 2.423107 2.752400 3.023446 3.814037 2.972757 12 H 3.072529 2.741051 3.679435 4.462894 3.835443 13 H 2.378040 2.784982 3.676197 4.496574 3.308647 14 C 2.969547 3.814317 2.271900 2.751989 2.423743 15 H 3.303039 4.494202 2.531591 2.787683 2.378209 16 H 3.833140 4.466134 2.538362 2.735911 3.070387 11 12 13 14 15 11 C 0.000000 12 H 1.084187 0.000000 13 H 1.086249 1.832515 0.000000 14 C 1.385655 2.144024 2.146360 0.000000 15 H 2.146192 3.076443 2.472876 1.086258 0.000000 16 H 2.144854 2.470441 3.077084 1.084167 1.832117 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322774 0.704320 0.290361 2 1 0 -1.869184 1.214232 1.082547 3 6 0 -1.324334 -0.702854 0.289048 4 1 0 -1.871661 -1.212927 1.080479 5 6 0 -0.447679 -1.435357 -0.489980 6 1 0 -0.125233 -1.065009 -1.456467 7 1 0 -0.394648 -2.515918 -0.381925 8 6 0 -0.445770 1.436272 -0.489248 9 1 0 -0.390851 2.516637 -0.379537 10 1 0 -0.125104 1.067383 -1.456868 11 6 0 1.576053 -0.694023 0.228599 12 1 0 1.471917 -1.234162 1.162872 13 1 0 2.073681 -1.239655 -0.568012 14 6 0 1.577807 0.691630 0.226413 15 1 0 2.076293 1.233216 -0.572432 16 1 0 1.474967 1.236273 1.158189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3449774 3.4566852 2.2560991 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0126893722 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.001210 -0.000086 -0.008490 Ang= -0.98 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543894408 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0103 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 0.000003452 0.000143931 0.000043007 2 1 -0.000066104 0.000044820 0.000006000 3 6 0.000190734 -0.000210274 0.000128442 4 1 -0.000071135 0.000004937 -0.000058508 5 6 0.000078278 0.000358770 -0.000211650 6 1 -0.000049062 -0.000057201 -0.000053772 7 1 0.000023936 -0.000110536 -0.000038547 8 6 -0.000162989 0.000061102 0.000245962 9 1 0.000003091 -0.000106323 0.000010364 10 1 -0.000037160 -0.000085346 -0.000097628 11 6 0.000101053 -0.000107389 -0.000114915 12 1 0.000024340 0.000033943 -0.000118452 13 1 0.000043383 0.000011573 0.000045823 14 6 -0.000156570 -0.000020546 0.000195112 15 1 0.000009848 0.000028161 0.000001907 16 1 0.000064905 0.000010377 0.000016854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358770 RMS 0.000110003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000311464 RMS 0.000069635 Search for a saddle point. Step number 41 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 10 12 13 16 17 18 19 23 24 25 26 28 29 30 31 35 36 37 38 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03473 0.00168 0.00725 0.00971 0.01641 Eigenvalues --- 0.01763 0.02007 0.02422 0.02473 0.03077 Eigenvalues --- 0.03378 0.03418 0.04061 0.04625 0.04783 Eigenvalues --- 0.05058 0.05199 0.05460 0.05781 0.05908 Eigenvalues --- 0.06353 0.07669 0.08256 0.11414 0.12219 Eigenvalues --- 0.12448 0.14525 0.15878 0.39030 0.39189 Eigenvalues --- 0.39209 0.39352 0.39416 0.39487 0.39576 Eigenvalues --- 0.39676 0.39727 0.39739 0.41842 0.46448 Eigenvalues --- 0.47022 0.60045 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D43 D11 1 0.59519 0.58617 0.18752 -0.17949 0.17096 D9 D14 D6 A11 R14 1 -0.16630 0.15200 -0.14287 -0.10979 -0.10237 RFO step: Lambda0=1.248065117D-08 Lambda=-4.31520989D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00182277 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05809 -0.00002 0.00000 -0.00001 -0.00001 2.05809 R2 2.65918 0.00022 0.00000 0.00003 0.00003 2.65921 R3 2.61348 -0.00003 0.00000 0.00009 0.00009 2.61358 R4 2.05807 0.00001 0.00000 0.00001 0.00001 2.05809 R5 2.61300 0.00022 0.00000 0.00058 0.00058 2.61358 R6 2.04861 -0.00004 0.00000 -0.00010 -0.00010 2.04851 R7 2.05459 0.00005 0.00000 0.00012 0.00012 2.05471 R8 4.29322 0.00004 0.00000 0.00081 0.00081 4.29403 R9 2.05472 0.00002 0.00000 0.00000 0.00000 2.05471 R10 2.04858 -0.00004 0.00000 -0.00007 -0.00007 2.04852 R11 4.29327 0.00008 0.00000 0.00080 0.00080 4.29407 R12 2.04882 0.00002 0.00000 0.00001 0.00001 2.04882 R13 2.05271 0.00000 0.00000 0.00007 0.00007 2.05278 R14 2.61851 0.00031 0.00000 0.00060 0.00060 2.61911 R15 2.05273 0.00002 0.00000 0.00005 0.00005 2.05278 R16 2.04878 0.00001 0.00000 0.00005 0.00005 2.04883 A1 2.05818 -0.00003 0.00000 -0.00027 -0.00027 2.05792 A2 2.07189 -0.00011 0.00000 -0.00074 -0.00074 2.07116 A3 2.12872 0.00015 0.00000 0.00115 0.00115 2.12987 A4 2.05808 -0.00001 0.00000 -0.00016 -0.00017 2.05792 A5 2.12889 0.00005 0.00000 0.00100 0.00100 2.12988 A6 2.07137 -0.00002 0.00000 -0.00023 -0.00023 2.07114 A7 2.10584 -0.00005 0.00000 0.00007 0.00008 2.10592 A8 2.09604 0.00002 0.00000 -0.00121 -0.00121 2.09483 A9 1.78615 -0.00018 0.00000 -0.00116 -0.00116 1.78499 A10 1.99722 0.00002 0.00000 0.00094 0.00094 1.99816 A11 1.47621 0.00012 0.00000 0.00135 0.00135 1.47756 A12 1.82288 0.00008 0.00000 0.00064 0.00064 1.82351 A13 2.09557 0.00001 0.00000 -0.00073 -0.00073 2.09485 A14 2.10673 -0.00008 0.00000 -0.00079 -0.00079 2.10594 A15 1.78624 -0.00015 0.00000 -0.00124 -0.00124 1.78500 A16 1.99680 0.00006 0.00000 0.00136 0.00136 1.99815 A17 1.82234 0.00009 0.00000 0.00112 0.00112 1.82346 A18 1.47683 0.00009 0.00000 0.00072 0.00072 1.47755 A19 1.59523 -0.00005 0.00000 -0.00168 -0.00168 1.59355 A20 1.58301 0.00000 0.00000 0.00141 0.00142 1.58443 A21 1.90386 0.00005 0.00000 0.00058 0.00058 1.90443 A22 2.01054 -0.00003 0.00000 -0.00058 -0.00057 2.00997 A23 2.09402 0.00003 0.00000 0.00128 0.00128 2.09530 A24 2.09505 0.00000 0.00000 -0.00090 -0.00090 2.09416 A25 1.90406 0.00005 0.00000 0.00041 0.00041 1.90448 A26 1.58447 0.00000 0.00000 -0.00002 -0.00002 1.58444 A27 1.59238 0.00000 0.00000 0.00109 0.00109 1.59347 A28 2.09476 0.00001 0.00000 -0.00059 -0.00059 2.09417 A29 2.09542 -0.00004 0.00000 -0.00012 -0.00012 2.09530 A30 2.00987 0.00001 0.00000 0.00009 0.00009 2.00996 D1 -0.00030 0.00002 0.00000 0.00030 0.00030 0.00000 D2 -2.90098 -0.00005 0.00000 -0.00254 -0.00254 -2.90352 D3 2.90265 0.00003 0.00000 0.00089 0.00089 2.90353 D4 0.00196 -0.00004 0.00000 -0.00195 -0.00195 0.00001 D5 -0.11589 0.00003 0.00000 0.00167 0.00167 -0.11423 D6 -2.80458 0.00003 0.00000 0.00172 0.00172 -2.80285 D7 1.88955 0.00004 0.00000 0.00179 0.00179 1.89134 D8 -3.01703 0.00001 0.00000 0.00101 0.00101 -3.01602 D9 0.57747 0.00001 0.00000 0.00107 0.00107 0.57854 D10 -1.01159 0.00002 0.00000 0.00113 0.00113 -1.01045 D11 -0.57810 0.00002 0.00000 -0.00041 -0.00041 -0.57850 D12 3.01628 0.00002 0.00000 -0.00016 -0.00016 3.01612 D13 1.00997 0.00004 0.00000 0.00052 0.00052 1.01049 D14 2.80617 -0.00005 0.00000 -0.00328 -0.00328 2.80290 D15 0.11736 -0.00005 0.00000 -0.00303 -0.00303 0.11433 D16 -1.88894 -0.00003 0.00000 -0.00235 -0.00235 -1.89130 D17 1.27178 0.00006 0.00000 0.00369 0.00369 1.27547 D18 -3.00036 0.00003 0.00000 0.00312 0.00312 -2.99724 D19 -0.86630 0.00004 0.00000 0.00287 0.00287 -0.86343 D20 -2.91293 0.00003 0.00000 0.00402 0.00402 -2.90891 D21 -0.90188 0.00000 0.00000 0.00345 0.00345 -0.89844 D22 1.23217 0.00001 0.00000 0.00320 0.00320 1.23537 D23 -0.92559 0.00009 0.00000 0.00532 0.00532 -0.92027 D24 1.08546 0.00005 0.00000 0.00475 0.00475 1.09021 D25 -3.06367 0.00006 0.00000 0.00450 0.00450 -3.05917 D26 0.86201 -0.00005 0.00000 0.00125 0.00125 0.86327 D27 2.99641 -0.00003 0.00000 0.00070 0.00070 2.99711 D28 -1.27642 -0.00002 0.00000 0.00082 0.00082 -1.27561 D29 3.05865 -0.00006 0.00000 0.00035 0.00035 3.05900 D30 -1.09014 -0.00004 0.00000 -0.00020 -0.00020 -1.09034 D31 0.92022 -0.00003 0.00000 -0.00008 -0.00008 0.92013 D32 -1.23749 0.00002 0.00000 0.00194 0.00194 -1.23555 D33 0.89691 0.00004 0.00000 0.00138 0.00138 0.89829 D34 2.90726 0.00005 0.00000 0.00150 0.00150 2.90876 D35 0.00258 0.00001 0.00000 -0.00249 -0.00249 0.00009 D36 -1.78669 -0.00003 0.00000 -0.00245 -0.00245 -1.78914 D37 1.80209 0.00002 0.00000 -0.00090 -0.00090 1.80120 D38 -1.79969 0.00003 0.00000 -0.00140 -0.00140 -1.80109 D39 2.69422 -0.00001 0.00000 -0.00136 -0.00136 2.69287 D40 -0.00017 0.00004 0.00000 0.00019 0.00019 0.00002 D41 1.79003 0.00005 0.00000 -0.00076 -0.00076 1.78927 D42 0.00076 0.00001 0.00000 -0.00072 -0.00072 0.00004 D43 -2.69364 0.00006 0.00000 0.00083 0.00083 -2.69281 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.007216 0.001800 NO RMS Displacement 0.001823 0.001200 NO Predicted change in Energy=-2.151332D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.746137 1.751062 0.039655 2 1 0 -3.004988 0.778341 0.455506 3 6 0 -2.088913 1.781867 -1.204247 4 1 0 -1.871579 0.831464 -1.689658 5 6 0 -1.477300 2.926370 -1.682640 6 1 0 -1.882348 3.905849 -1.455334 7 1 0 -0.879958 2.885249 -2.590234 8 6 0 -2.819763 2.863460 0.858169 9 1 0 -3.231493 2.775052 1.860616 10 1 0 -2.880482 3.859082 0.433706 11 6 0 0.018847 3.397683 -0.038631 12 1 0 0.649019 2.568636 -0.340348 13 1 0 0.253887 4.350132 -0.505120 14 6 0 -0.628497 3.367441 1.186504 15 1 0 -0.900654 4.296186 1.679838 16 1 0 -0.505494 2.514702 1.844667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089092 0.000000 3 C 1.407191 2.145003 0.000000 4 H 2.145003 2.426760 1.089092 0.000000 5 C 2.440819 3.394043 1.383047 2.131698 0.000000 6 H 2.761202 3.833137 2.148725 3.083321 1.084026 7 H 3.418380 4.269818 2.144758 2.452016 1.087306 8 C 1.383045 2.131705 2.440808 3.394036 2.874348 9 H 2.144766 2.452039 3.418376 4.269818 3.956609 10 H 2.148738 3.083334 2.761213 3.833149 2.705142 11 C 3.219104 4.030968 2.900376 3.589580 2.272303 12 H 3.512822 4.146120 2.976844 3.345417 2.539873 13 H 4.006506 4.929580 3.545910 4.278055 2.531928 14 C 2.900404 3.589639 3.219092 4.030972 3.024400 15 H 3.545936 4.278136 4.006459 4.929553 3.676299 16 H 2.976859 3.345472 3.512854 4.146194 3.681816 6 7 8 9 10 6 H 0.000000 7 H 1.826036 0.000000 8 C 2.705110 3.956615 0.000000 9 H 3.754254 5.035069 1.087308 0.000000 10 H 2.137038 3.754286 1.084029 1.826034 0.000000 11 C 2.424835 2.753383 3.024459 3.815694 2.973567 12 H 3.072321 2.738612 3.681822 4.466008 3.836898 13 H 2.379873 2.789119 3.676422 4.497272 3.308594 14 C 2.973439 3.815690 2.272323 2.753351 2.424841 15 H 3.308382 4.497186 2.531961 2.789147 2.379837 16 H 3.836799 4.466080 2.539813 2.738450 3.072252 11 12 13 14 15 11 C 0.000000 12 H 1.084191 0.000000 13 H 1.086284 1.832213 0.000000 14 C 1.385974 2.145091 2.146130 0.000000 15 H 2.146141 3.076860 2.471824 1.086285 0.000000 16 H 2.145087 2.471862 3.076842 1.084192 1.832213 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322920 0.703534 0.289822 2 1 0 -1.870799 1.213274 1.081097 3 6 0 -1.322842 -0.703657 0.289796 4 1 0 -1.870666 -1.213486 1.081051 5 6 0 -0.446875 -1.437181 -0.489591 6 1 0 -0.126327 -1.068481 -1.457279 7 1 0 -0.394039 -2.517545 -0.378877 8 6 0 -0.447036 1.437167 -0.489553 9 1 0 -0.394231 2.517525 -0.378757 10 1 0 -0.126472 1.068557 -1.457275 11 6 0 1.576842 -0.692929 0.227358 12 1 0 1.473742 -1.235830 1.160149 13 1 0 2.075745 -1.235870 -0.570342 14 6 0 1.576791 0.693045 0.227284 15 1 0 2.075619 1.235955 -0.570485 16 1 0 1.473665 1.236032 1.160023 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405914 3.4575889 2.2552109 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9770923088 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000081 -0.000396 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543896554 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0103 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 0.000001349 -0.000000231 -0.000003782 2 1 -0.000001134 0.000000761 0.000000431 3 6 -0.000001821 -0.000002510 0.000000443 4 1 -0.000001846 0.000000339 -0.000001455 5 6 -0.000004317 -0.000001926 -0.000000437 6 1 -0.000001343 0.000003105 -0.000000232 7 1 0.000003771 0.000001305 0.000001212 8 6 -0.000001476 0.000002138 0.000000839 9 1 0.000000465 0.000000467 0.000000392 10 1 -0.000000192 0.000000124 -0.000001708 11 6 -0.000001850 0.000001239 0.000003652 12 1 0.000000613 0.000000291 -0.000000215 13 1 0.000001247 -0.000001150 -0.000000088 14 6 0.000003655 -0.000004271 0.000000222 15 1 0.000002023 -0.000001062 -0.000000150 16 1 0.000000856 0.000001378 0.000000876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004317 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003171 RMS 0.000001211 Search for a saddle point. Step number 42 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 10 12 13 16 17 18 19 23 24 25 26 28 29 30 31 35 36 37 38 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03474 0.00120 0.00771 0.01128 0.01641 Eigenvalues --- 0.01753 0.02008 0.02410 0.02500 0.03018 Eigenvalues --- 0.03364 0.03407 0.04017 0.04608 0.04790 Eigenvalues --- 0.05115 0.05204 0.05480 0.05831 0.05893 Eigenvalues --- 0.06378 0.07682 0.08255 0.11398 0.12256 Eigenvalues --- 0.12452 0.14705 0.15907 0.39030 0.39190 Eigenvalues --- 0.39212 0.39353 0.39414 0.39486 0.39578 Eigenvalues --- 0.39676 0.39726 0.39736 0.41816 0.46476 Eigenvalues --- 0.46977 0.60062 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D43 D11 1 0.59359 0.58542 0.18543 -0.17886 0.17211 D9 D14 D6 A11 A18 1 -0.16752 0.15341 -0.14199 -0.11973 -0.10627 RFO step: Lambda0=6.883629083D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R2 2.65921 0.00000 0.00000 -0.00001 -0.00001 2.65920 R3 2.61358 0.00000 0.00000 0.00001 0.00001 2.61358 R4 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R5 2.61358 0.00000 0.00000 0.00001 0.00001 2.61359 R6 2.04851 0.00000 0.00000 0.00001 0.00001 2.04852 R7 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R8 4.29403 0.00000 0.00000 0.00003 0.00003 4.29406 R9 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R10 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R11 4.29407 0.00000 0.00000 -0.00003 -0.00003 4.29403 R12 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R13 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R14 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R15 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R16 2.04883 0.00000 0.00000 0.00000 0.00000 2.04882 A1 2.05792 0.00000 0.00000 0.00001 0.00001 2.05793 A2 2.07116 0.00000 0.00000 -0.00001 -0.00001 2.07115 A3 2.12987 0.00000 0.00000 -0.00001 -0.00001 2.12986 A4 2.05792 0.00000 0.00000 0.00001 0.00001 2.05793 A5 2.12988 0.00000 0.00000 -0.00002 -0.00002 2.12986 A6 2.07114 0.00000 0.00000 0.00001 0.00001 2.07115 A7 2.10592 0.00000 0.00000 0.00001 0.00001 2.10593 A8 2.09483 0.00000 0.00000 0.00001 0.00001 2.09485 A9 1.78499 0.00000 0.00000 0.00003 0.00003 1.78502 A10 1.99816 0.00000 0.00000 -0.00001 -0.00001 1.99815 A11 1.47756 0.00000 0.00000 0.00000 0.00000 1.47756 A12 1.82351 0.00000 0.00000 -0.00006 -0.00006 1.82345 A13 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A14 2.10594 0.00000 0.00000 -0.00002 -0.00002 2.10592 A15 1.78500 0.00000 0.00000 0.00001 0.00001 1.78501 A16 1.99815 0.00000 0.00000 0.00000 0.00000 1.99816 A17 1.82346 0.00000 0.00000 -0.00001 -0.00001 1.82345 A18 1.47755 0.00000 0.00000 0.00003 0.00003 1.47758 A19 1.59355 0.00000 0.00000 -0.00002 -0.00002 1.59353 A20 1.58443 0.00000 0.00000 0.00002 0.00002 1.58445 A21 1.90443 0.00000 0.00000 0.00001 0.00001 1.90444 A22 2.00997 0.00000 0.00000 -0.00002 -0.00002 2.00995 A23 2.09530 0.00000 0.00000 0.00001 0.00001 2.09531 A24 2.09416 0.00000 0.00000 0.00000 0.00000 2.09415 A25 1.90448 0.00000 0.00000 -0.00002 -0.00002 1.90445 A26 1.58444 0.00000 0.00000 -0.00001 -0.00001 1.58444 A27 1.59347 0.00000 0.00000 0.00008 0.00008 1.59355 A28 2.09417 0.00000 0.00000 -0.00002 -0.00002 2.09415 A29 2.09530 0.00000 0.00000 0.00002 0.00002 2.09531 A30 2.00996 0.00000 0.00000 -0.00002 -0.00002 2.00995 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D2 -2.90352 0.00000 0.00000 -0.00002 -0.00002 -2.90354 D3 2.90353 0.00000 0.00000 0.00000 0.00000 2.90353 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -0.11423 0.00000 0.00000 -0.00001 -0.00001 -0.11424 D6 -2.80285 0.00000 0.00000 0.00002 0.00002 -2.80283 D7 1.89134 0.00000 0.00000 -0.00002 -0.00002 1.89133 D8 -3.01602 0.00000 0.00000 -0.00003 -0.00003 -3.01605 D9 0.57854 0.00000 0.00000 0.00001 0.00001 0.57854 D10 -1.01045 0.00000 0.00000 -0.00003 -0.00003 -1.01048 D11 -0.57850 0.00000 0.00000 -0.00004 -0.00004 -0.57855 D12 3.01612 0.00000 0.00000 -0.00007 -0.00007 3.01605 D13 1.01049 0.00000 0.00000 -0.00003 -0.00003 1.01046 D14 2.80290 0.00000 0.00000 -0.00006 -0.00006 2.80284 D15 0.11433 0.00000 0.00000 -0.00009 -0.00009 0.11425 D16 -1.89130 0.00000 0.00000 -0.00004 -0.00004 -1.89134 D17 1.27547 0.00000 0.00000 0.00012 0.00012 1.27559 D18 -2.99724 0.00000 0.00000 0.00010 0.00010 -2.99714 D19 -0.86343 0.00000 0.00000 0.00011 0.00011 -0.86332 D20 -2.90891 0.00000 0.00000 0.00012 0.00012 -2.90879 D21 -0.89844 0.00000 0.00000 0.00011 0.00011 -0.89833 D22 1.23537 0.00000 0.00000 0.00012 0.00012 1.23549 D23 -0.92027 0.00000 0.00000 0.00011 0.00011 -0.92015 D24 1.09021 0.00000 0.00000 0.00010 0.00010 1.09031 D25 -3.05917 0.00000 0.00000 0.00011 0.00011 -3.05906 D26 0.86327 0.00000 0.00000 0.00013 0.00013 0.86339 D27 2.99711 0.00000 0.00000 0.00010 0.00010 2.99721 D28 -1.27561 0.00000 0.00000 0.00008 0.00008 -1.27552 D29 3.05900 0.00000 0.00000 0.00013 0.00013 3.05913 D30 -1.09034 0.00000 0.00000 0.00010 0.00010 -1.09024 D31 0.92013 0.00000 0.00000 0.00009 0.00009 0.92022 D32 -1.23555 0.00000 0.00000 0.00014 0.00014 -1.23541 D33 0.89829 0.00000 0.00000 0.00011 0.00011 0.89840 D34 2.90876 0.00000 0.00000 0.00010 0.00010 2.90886 D35 0.00009 0.00000 0.00000 -0.00013 -0.00013 -0.00004 D36 -1.78914 0.00000 0.00000 -0.00010 -0.00010 -1.78924 D37 1.80120 0.00000 0.00000 -0.00005 -0.00005 1.80115 D38 -1.80109 0.00000 0.00000 -0.00012 -0.00012 -1.80120 D39 2.69287 0.00000 0.00000 -0.00008 -0.00008 2.69278 D40 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D41 1.78927 0.00000 0.00000 -0.00010 -0.00010 1.78917 D42 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00003 D43 -2.69281 0.00000 0.00000 -0.00001 -0.00001 -2.69282 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000228 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-9.030323D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4072 -DE/DX = 0.0 ! ! R3 R(1,8) 1.383 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0891 -DE/DX = 0.0 ! ! R5 R(3,5) 1.383 -DE/DX = 0.0 ! ! R6 R(5,6) 1.084 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0873 -DE/DX = 0.0 ! ! R8 R(5,11) 2.2723 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0873 -DE/DX = 0.0 ! ! R10 R(8,10) 1.084 -DE/DX = 0.0 ! ! R11 R(8,14) 2.2723 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0842 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0863 -DE/DX = 0.0 ! ! R14 R(11,14) 1.386 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0863 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.9099 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.6685 -DE/DX = 0.0 ! ! A3 A(3,1,8) 122.0326 -DE/DX = 0.0 ! ! A4 A(1,3,4) 117.9099 -DE/DX = 0.0 ! ! A5 A(1,3,5) 122.0334 -DE/DX = 0.0 ! ! A6 A(4,3,5) 118.6676 -DE/DX = 0.0 ! ! A7 A(3,5,6) 120.6603 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.025 -DE/DX = 0.0 ! ! A9 A(3,5,11) 102.2722 -DE/DX = 0.0 ! ! A10 A(6,5,7) 114.4864 -DE/DX = 0.0 ! ! A11 A(6,5,11) 84.6581 -DE/DX = 0.0 ! ! A12 A(7,5,11) 104.4796 -DE/DX = 0.0 ! ! A13 A(1,8,9) 120.0259 -DE/DX = 0.0 ! ! A14 A(1,8,10) 120.6615 -DE/DX = 0.0 ! ! A15 A(1,8,14) 102.2728 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.4858 -DE/DX = 0.0 ! ! A17 A(9,8,14) 104.4763 -DE/DX = 0.0 ! ! A18 A(10,8,14) 84.6574 -DE/DX = 0.0 ! ! A19 A(5,11,12) 91.3039 -DE/DX = 0.0 ! ! A20 A(5,11,13) 90.781 -DE/DX = 0.0 ! ! A21 A(5,11,14) 109.116 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.1626 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.052 -DE/DX = 0.0 ! ! A24 A(13,11,14) 119.9863 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.1184 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.7818 -DE/DX = 0.0 ! ! A27 A(8,14,16) 91.2993 -DE/DX = 0.0 ! ! A28 A(11,14,15) 119.9873 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.0516 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.1624 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0001 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -166.3594 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) 166.3601 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) 0.0006 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) -6.5448 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -160.5917 -DE/DX = 0.0 ! ! D7 D(2,1,8,14) 108.366 -DE/DX = 0.0 ! ! D8 D(3,1,8,9) -172.8054 -DE/DX = 0.0 ! ! D9 D(3,1,8,10) 33.1477 -DE/DX = 0.0 ! ! D10 D(3,1,8,14) -57.8947 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -33.1458 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) 172.8109 -DE/DX = 0.0 ! ! D13 D(1,3,5,11) 57.8969 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) 160.5941 -DE/DX = 0.0 ! ! D15 D(4,3,5,7) 6.5508 -DE/DX = 0.0 ! ! D16 D(4,3,5,11) -108.3633 -DE/DX = 0.0 ! ! D17 D(3,5,11,12) 73.0793 -DE/DX = 0.0 ! ! D18 D(3,5,11,13) -171.729 -DE/DX = 0.0 ! ! D19 D(3,5,11,14) -49.4709 -DE/DX = 0.0 ! ! D20 D(6,5,11,12) -166.6683 -DE/DX = 0.0 ! ! D21 D(6,5,11,13) -51.4766 -DE/DX = 0.0 ! ! D22 D(6,5,11,14) 70.7815 -DE/DX = 0.0 ! ! D23 D(7,5,11,12) -52.7274 -DE/DX = 0.0 ! ! D24 D(7,5,11,13) 62.4643 -DE/DX = 0.0 ! ! D25 D(7,5,11,14) -175.2776 -DE/DX = 0.0 ! ! D26 D(1,8,14,11) 49.4615 -DE/DX = 0.0 ! ! D27 D(1,8,14,15) 171.7217 -DE/DX = 0.0 ! ! D28 D(1,8,14,16) -73.0868 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) 175.268 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -62.4719 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 52.7196 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) -70.7919 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 51.4683 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) 166.6597 -DE/DX = 0.0 ! ! D35 D(5,11,14,8) 0.0053 -DE/DX = 0.0 ! ! D36 D(5,11,14,15) -102.5102 -DE/DX = 0.0 ! ! D37 D(5,11,14,16) 103.2009 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -103.1947 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 154.2898 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.001 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) 102.5177 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0022 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -154.2867 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.746137 1.751062 0.039655 2 1 0 -3.004988 0.778341 0.455506 3 6 0 -2.088913 1.781867 -1.204247 4 1 0 -1.871579 0.831464 -1.689658 5 6 0 -1.477300 2.926370 -1.682640 6 1 0 -1.882348 3.905849 -1.455334 7 1 0 -0.879958 2.885249 -2.590234 8 6 0 -2.819763 2.863460 0.858169 9 1 0 -3.231493 2.775052 1.860616 10 1 0 -2.880482 3.859082 0.433706 11 6 0 0.018847 3.397683 -0.038631 12 1 0 0.649019 2.568636 -0.340348 13 1 0 0.253887 4.350132 -0.505120 14 6 0 -0.628497 3.367441 1.186504 15 1 0 -0.900654 4.296186 1.679838 16 1 0 -0.505494 2.514702 1.844667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089092 0.000000 3 C 1.407191 2.145003 0.000000 4 H 2.145003 2.426760 1.089092 0.000000 5 C 2.440819 3.394043 1.383047 2.131698 0.000000 6 H 2.761202 3.833137 2.148725 3.083321 1.084026 7 H 3.418380 4.269818 2.144758 2.452016 1.087306 8 C 1.383045 2.131705 2.440808 3.394036 2.874348 9 H 2.144766 2.452039 3.418376 4.269818 3.956609 10 H 2.148738 3.083334 2.761213 3.833149 2.705142 11 C 3.219104 4.030968 2.900376 3.589580 2.272303 12 H 3.512822 4.146120 2.976844 3.345417 2.539873 13 H 4.006506 4.929580 3.545910 4.278055 2.531928 14 C 2.900404 3.589639 3.219092 4.030972 3.024400 15 H 3.545936 4.278136 4.006459 4.929553 3.676299 16 H 2.976859 3.345472 3.512854 4.146194 3.681816 6 7 8 9 10 6 H 0.000000 7 H 1.826036 0.000000 8 C 2.705110 3.956615 0.000000 9 H 3.754254 5.035069 1.087308 0.000000 10 H 2.137038 3.754286 1.084029 1.826034 0.000000 11 C 2.424835 2.753383 3.024459 3.815694 2.973567 12 H 3.072321 2.738612 3.681822 4.466008 3.836898 13 H 2.379873 2.789119 3.676422 4.497272 3.308594 14 C 2.973439 3.815690 2.272323 2.753351 2.424841 15 H 3.308382 4.497186 2.531961 2.789147 2.379837 16 H 3.836799 4.466080 2.539813 2.738450 3.072252 11 12 13 14 15 11 C 0.000000 12 H 1.084191 0.000000 13 H 1.086284 1.832213 0.000000 14 C 1.385974 2.145091 2.146130 0.000000 15 H 2.146141 3.076860 2.471824 1.086285 0.000000 16 H 2.145087 2.471862 3.076842 1.084192 1.832213 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322920 0.703534 0.289822 2 1 0 -1.870799 1.213274 1.081097 3 6 0 -1.322842 -0.703657 0.289796 4 1 0 -1.870666 -1.213486 1.081051 5 6 0 -0.446875 -1.437181 -0.489591 6 1 0 -0.126327 -1.068481 -1.457279 7 1 0 -0.394039 -2.517545 -0.378877 8 6 0 -0.447036 1.437167 -0.489553 9 1 0 -0.394231 2.517525 -0.378757 10 1 0 -0.126472 1.068557 -1.457275 11 6 0 1.576842 -0.692929 0.227358 12 1 0 1.473742 -1.235830 1.160149 13 1 0 2.075745 -1.235870 -0.570342 14 6 0 1.576791 0.693045 0.227284 15 1 0 2.075619 1.235955 -0.570485 16 1 0 1.473665 1.236032 1.160023 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405914 3.4575889 2.2552109 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18530 -10.18528 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73934 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57583 -0.51483 -0.48498 -0.45843 -0.42156 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35002 -0.33747 Alpha occ. eigenvalues -- -0.33507 -0.22108 -0.21896 Alpha virt. eigenvalues -- -0.00861 0.01958 0.09611 0.10980 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25000 0.29348 0.32427 Alpha virt. eigenvalues -- 0.36491 0.43180 0.46598 0.50500 0.52396 Alpha virt. eigenvalues -- 0.55563 0.57716 0.58424 0.61579 0.62707 Alpha virt. eigenvalues -- 0.64310 0.65788 0.67237 0.67545 0.73023 Alpha virt. eigenvalues -- 0.74530 0.82097 0.85458 0.86437 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89383 0.93855 0.95403 Alpha virt. eigenvalues -- 0.96127 0.98967 1.00751 1.05957 1.07024 Alpha virt. eigenvalues -- 1.11169 1.16090 1.23212 1.28856 1.38665 Alpha virt. eigenvalues -- 1.39799 1.49549 1.52969 1.60926 1.61222 Alpha virt. eigenvalues -- 1.73966 1.76515 1.82978 1.92162 1.93229 Alpha virt. eigenvalues -- 1.96088 1.97570 1.99291 2.03555 2.05344 Alpha virt. eigenvalues -- 2.09033 2.13046 2.19533 2.19767 2.25200 Alpha virt. eigenvalues -- 2.27789 2.27836 2.43193 2.52856 2.57665 Alpha virt. eigenvalues -- 2.60459 2.60927 2.67136 2.70071 2.87020 Alpha virt. eigenvalues -- 3.05004 4.12012 4.22894 4.27926 4.28734 Alpha virt. eigenvalues -- 4.43248 4.53695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789068 0.369502 0.546378 -0.045299 -0.043048 -0.013392 2 H 0.369502 0.617450 -0.045299 -0.008005 0.006654 -0.000012 3 C 0.546378 -0.045299 4.789073 0.369502 0.564564 -0.029610 4 H -0.045299 -0.008005 0.369502 0.617452 -0.059614 0.005451 5 C -0.043048 0.006654 0.564564 -0.059614 5.097600 0.370664 6 H -0.013392 -0.000012 -0.029610 0.005451 0.370664 0.564547 7 H 0.005469 -0.000159 -0.026902 -0.007313 0.362273 -0.043174 8 C 0.564562 -0.059614 -0.043048 0.006654 -0.030615 0.005835 9 H -0.026902 -0.007312 0.005469 -0.000159 0.000390 -0.000092 10 H -0.029609 0.005451 -0.013391 -0.000012 0.005834 0.005134 11 C -0.022204 -0.000100 -0.013596 0.000601 0.090580 -0.013427 12 H 0.000449 -0.000006 -0.002514 0.000399 -0.007002 0.000917 13 H 0.000523 0.000006 0.000309 -0.000044 -0.008623 -0.002765 14 C -0.013595 0.000601 -0.022207 -0.000100 -0.014186 -0.006334 15 H 0.000309 -0.000044 0.000523 0.000006 0.000867 0.000433 16 H -0.002514 0.000399 0.000449 -0.000006 0.000600 -0.000001 7 8 9 10 11 12 1 C 0.005469 0.564562 -0.026902 -0.029609 -0.022204 0.000449 2 H -0.000159 -0.059614 -0.007312 0.005451 -0.000100 -0.000006 3 C -0.026902 -0.043048 0.005469 -0.013391 -0.013596 -0.002514 4 H -0.007313 0.006654 -0.000159 -0.000012 0.000601 0.000399 5 C 0.362273 -0.030615 0.000390 0.005834 0.090580 -0.007002 6 H -0.043174 0.005835 -0.000092 0.005134 -0.013427 0.000917 7 H 0.573356 0.000390 -0.000007 -0.000092 -0.004593 -0.000780 8 C 0.000390 5.097607 0.362274 0.370663 -0.014184 0.000600 9 H -0.000007 0.362274 0.573356 -0.043174 0.000937 -0.000024 10 H -0.000092 0.370663 -0.043174 0.564542 -0.006332 -0.000001 11 C -0.004593 -0.014184 0.000937 -0.006332 5.022952 0.382179 12 H -0.000780 0.000600 -0.000024 -0.000001 0.382179 0.553314 13 H 0.000387 0.000867 -0.000025 0.000433 0.376827 -0.042361 14 C 0.000938 0.090577 -0.004594 -0.013426 0.570334 -0.034304 15 H -0.000025 -0.008622 0.000387 -0.002765 -0.038179 0.004827 16 H -0.000024 -0.007002 -0.000780 0.000917 -0.034304 -0.007938 13 14 15 16 1 C 0.000523 -0.013595 0.000309 -0.002514 2 H 0.000006 0.000601 -0.000044 0.000399 3 C 0.000309 -0.022207 0.000523 0.000449 4 H -0.000044 -0.000100 0.000006 -0.000006 5 C -0.008623 -0.014186 0.000867 0.000600 6 H -0.002765 -0.006334 0.000433 -0.000001 7 H 0.000387 0.000938 -0.000025 -0.000024 8 C 0.000867 0.090577 -0.008622 -0.007002 9 H -0.000025 -0.004594 0.000387 -0.000780 10 H 0.000433 -0.013426 -0.002765 0.000917 11 C 0.376827 0.570334 -0.038179 -0.034304 12 H -0.042361 -0.034304 0.004827 -0.007938 13 H 0.570622 -0.038180 -0.008119 0.004827 14 C -0.038180 5.022963 0.376826 0.382179 15 H -0.008119 0.376826 0.570625 -0.042362 16 H 0.004827 0.382179 -0.042362 0.553314 Mulliken charges: 1 1 C -0.079696 2 H 0.120489 3 C -0.079699 4 H 0.120487 5 C -0.336937 6 H 0.155826 7 H 0.140254 8 C -0.336943 9 H 0.140255 10 H 0.155828 11 C -0.297489 12 H 0.152244 13 H 0.145316 14 C -0.297494 15 H 0.145313 16 H 0.152245 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040793 3 C 0.040788 5 C -0.040856 8 C -0.040859 11 C 0.000071 14 C 0.000064 Electronic spatial extent (au): = 615.2087 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3942 Y= 0.0000 Z= -0.0064 Tot= 0.3942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6377 YY= -35.6282 ZZ= -36.6994 XY= -0.0002 XZ= -2.5899 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9826 YY= 2.0269 ZZ= 0.9557 XY= -0.0002 XZ= -2.5899 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6419 YYY= 0.0000 ZZZ= -0.1711 XYY= 1.1160 XXY= -0.0005 XXZ= 1.8797 XZZ= 1.1872 YZZ= 0.0001 YYZ= 1.1640 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2478 YYYY= -313.5934 ZZZZ= -102.5865 XXXY= -0.0019 XXXZ= -16.8161 YYYX= 0.0000 YYYZ= 0.0006 ZZZX= -2.7285 ZZZY= -0.0007 XXYY= -122.2962 XXZZ= -82.8249 YYZZ= -71.9606 XXYZ= -0.0003 YYXZ= -4.1439 ZZXY= 0.0000 N-N= 2.239770923088D+02 E-N=-9.900785170023D+02 KE= 2.321594804118D+02 1\1\GINC-WMNM-SHELAINE2\FTS\RB3LYP\6-31G(d)\C6H10\OA1811\26-Oct-2013\0 \\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity\\Die ls Alder TS Opt&Freq\\0,1\C,-2.7461368563,1.7510618266,0.0396554892\H, -3.0049877243,0.7783406206,0.4555060632\C,-2.0889133868,1.7818665035,- 1.2042473699\H,-1.871578862,0.8314642618,-1.6896578448\C,-1.4772998376 ,2.9263700593,-1.6826400182\H,-1.882348138,3.9058493411,-1.4553344593\ H,-0.8799575136,2.8852494126,-2.5902335785\C,-2.8197629795,2.863459701 3,0.8581687016\H,-3.2314929652,2.7750518205,1.86061586\H,-2.8804818119 ,3.8590822309,0.4337063029\C,0.018847457,3.3976833278,-0.0386306536\H, 0.6490192316,2.5686360142,-0.3403484571\H,0.2538874279,4.3501315803,-0 .5051197396\C,-0.6284965276,3.3674407676,1.1865039291\H,-0.9006537555, 4.2961858219,1.6798378661\H,-0.5054940749,2.5147018319,1.8446666079\\V ersion=EM64M-G09RevD.01\State=1-A\HF=-234.5438966\RMSD=9.923e-09\RMSF= 1.815e-06\Dipole=0.113389,0.0857477,0.0620302\Quadrupole=-2.0967253,1. 6078392,0.4888861,-0.4646161,-1.91549,-0.2429918\PG=C01 [X(C6H10)]\\@ FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST Job cpu time: 0 days 0 hours 41 minutes 4.8 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 26 14:15:15 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=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: "OJA_DA_TS_Guess_8.chk" ----------------------- Diels Alder TS Opt&Freq ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7461368563,1.7510618266,0.0396554892 H,0,-3.0049877243,0.7783406206,0.4555060632 C,0,-2.0889133868,1.7818665035,-1.2042473699 H,0,-1.871578862,0.8314642618,-1.6896578448 C,0,-1.4772998376,2.9263700593,-1.6826400182 H,0,-1.882348138,3.9058493411,-1.4553344593 H,0,-0.8799575136,2.8852494126,-2.5902335785 C,0,-2.8197629795,2.8634597013,0.8581687016 H,0,-3.2314929652,2.7750518205,1.86061586 H,0,-2.8804818119,3.8590822309,0.4337063029 C,0,0.018847457,3.3976833278,-0.0386306536 H,0,0.6490192316,2.5686360142,-0.3403484571 H,0,0.2538874279,4.3501315803,-0.5051197396 C,0,-0.6284965276,3.3674407676,1.1865039291 H,0,-0.9006537555,4.2961858219,1.6798378661 H,0,-0.5054940749,2.5147018319,1.8446666079 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4072 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.383 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0891 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.383 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.084 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0873 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.2723 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0873 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.084 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.2723 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0842 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0863 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.386 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0863 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.9099 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.6685 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 122.0326 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 117.9099 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 122.0334 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 118.6676 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 120.6603 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 120.025 calculate D2E/DX2 analytically ! ! A9 A(3,5,11) 102.2722 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 114.4864 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 84.6581 calculate D2E/DX2 analytically ! ! A12 A(7,5,11) 104.4796 calculate D2E/DX2 analytically ! ! A13 A(1,8,9) 120.0259 calculate D2E/DX2 analytically ! ! A14 A(1,8,10) 120.6615 calculate D2E/DX2 analytically ! ! A15 A(1,8,14) 102.2728 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.4858 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 104.4763 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 84.6574 calculate D2E/DX2 analytically ! ! A19 A(5,11,12) 91.3039 calculate D2E/DX2 analytically ! ! A20 A(5,11,13) 90.781 calculate D2E/DX2 analytically ! ! A21 A(5,11,14) 109.116 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.1626 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.052 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 119.9863 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.1184 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 90.7818 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 91.2993 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 119.9873 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.0516 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.1624 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0001 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -166.3594 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) 166.3601 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,5) 0.0006 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) -6.5448 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) -160.5917 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,14) 108.366 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,9) -172.8054 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,10) 33.1477 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,14) -57.8947 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) -33.1458 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) 172.8109 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,11) 57.8969 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) 160.5941 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,7) 6.5508 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,11) -108.3633 calculate D2E/DX2 analytically ! ! D17 D(3,5,11,12) 73.0793 calculate D2E/DX2 analytically ! ! D18 D(3,5,11,13) -171.729 calculate D2E/DX2 analytically ! ! D19 D(3,5,11,14) -49.4709 calculate D2E/DX2 analytically ! ! D20 D(6,5,11,12) -166.6683 calculate D2E/DX2 analytically ! ! D21 D(6,5,11,13) -51.4766 calculate D2E/DX2 analytically ! ! D22 D(6,5,11,14) 70.7815 calculate D2E/DX2 analytically ! ! D23 D(7,5,11,12) -52.7274 calculate D2E/DX2 analytically ! ! D24 D(7,5,11,13) 62.4643 calculate D2E/DX2 analytically ! ! D25 D(7,5,11,14) -175.2776 calculate D2E/DX2 analytically ! ! D26 D(1,8,14,11) 49.4615 calculate D2E/DX2 analytically ! ! D27 D(1,8,14,15) 171.7217 calculate D2E/DX2 analytically ! ! D28 D(1,8,14,16) -73.0868 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) 175.268 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) -62.4719 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 52.7196 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) -70.7919 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) 51.4683 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) 166.6597 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,8) 0.0053 calculate D2E/DX2 analytically ! ! D36 D(5,11,14,15) -102.5102 calculate D2E/DX2 analytically ! ! D37 D(5,11,14,16) 103.2009 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) -103.1947 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 154.2898 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.001 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) 102.5177 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0022 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -154.2867 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 -2.746137 1.751062 0.039655 2 1 0 -3.004988 0.778341 0.455506 3 6 0 -2.088913 1.781867 -1.204247 4 1 0 -1.871579 0.831464 -1.689658 5 6 0 -1.477300 2.926370 -1.682640 6 1 0 -1.882348 3.905849 -1.455334 7 1 0 -0.879958 2.885249 -2.590234 8 6 0 -2.819763 2.863460 0.858169 9 1 0 -3.231493 2.775052 1.860616 10 1 0 -2.880482 3.859082 0.433706 11 6 0 0.018847 3.397683 -0.038631 12 1 0 0.649019 2.568636 -0.340348 13 1 0 0.253887 4.350132 -0.505120 14 6 0 -0.628497 3.367441 1.186504 15 1 0 -0.900654 4.296186 1.679838 16 1 0 -0.505494 2.514702 1.844667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089092 0.000000 3 C 1.407191 2.145003 0.000000 4 H 2.145003 2.426760 1.089092 0.000000 5 C 2.440819 3.394043 1.383047 2.131698 0.000000 6 H 2.761202 3.833137 2.148725 3.083321 1.084026 7 H 3.418380 4.269818 2.144758 2.452016 1.087306 8 C 1.383045 2.131705 2.440808 3.394036 2.874348 9 H 2.144766 2.452039 3.418376 4.269818 3.956609 10 H 2.148738 3.083334 2.761213 3.833149 2.705142 11 C 3.219104 4.030968 2.900376 3.589580 2.272303 12 H 3.512822 4.146120 2.976844 3.345417 2.539873 13 H 4.006506 4.929580 3.545910 4.278055 2.531928 14 C 2.900404 3.589639 3.219092 4.030972 3.024400 15 H 3.545936 4.278136 4.006459 4.929553 3.676299 16 H 2.976859 3.345472 3.512854 4.146194 3.681816 6 7 8 9 10 6 H 0.000000 7 H 1.826036 0.000000 8 C 2.705110 3.956615 0.000000 9 H 3.754254 5.035069 1.087308 0.000000 10 H 2.137038 3.754286 1.084029 1.826034 0.000000 11 C 2.424835 2.753383 3.024459 3.815694 2.973567 12 H 3.072321 2.738612 3.681822 4.466008 3.836898 13 H 2.379873 2.789119 3.676422 4.497272 3.308594 14 C 2.973439 3.815690 2.272323 2.753351 2.424841 15 H 3.308382 4.497186 2.531961 2.789147 2.379837 16 H 3.836799 4.466080 2.539813 2.738450 3.072252 11 12 13 14 15 11 C 0.000000 12 H 1.084191 0.000000 13 H 1.086284 1.832213 0.000000 14 C 1.385974 2.145091 2.146130 0.000000 15 H 2.146141 3.076860 2.471824 1.086285 0.000000 16 H 2.145087 2.471862 3.076842 1.084192 1.832213 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322920 0.703534 0.289822 2 1 0 -1.870799 1.213274 1.081097 3 6 0 -1.322842 -0.703657 0.289796 4 1 0 -1.870666 -1.213486 1.081051 5 6 0 -0.446875 -1.437181 -0.489591 6 1 0 -0.126327 -1.068481 -1.457279 7 1 0 -0.394039 -2.517545 -0.378877 8 6 0 -0.447036 1.437167 -0.489553 9 1 0 -0.394231 2.517525 -0.378757 10 1 0 -0.126472 1.068557 -1.457275 11 6 0 1.576842 -0.692929 0.227358 12 1 0 1.473742 -1.235830 1.160149 13 1 0 2.075745 -1.235870 -0.570342 14 6 0 1.576791 0.693045 0.227284 15 1 0 2.075619 1.235955 -0.570485 16 1 0 1.473665 1.236032 1.160023 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405914 3.4575889 2.2552109 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9770923088 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_DA_TS_Guess_8.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=19626819. 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(RB3LYP) = -234.543896554 A.U. after 2 cycles NFock= 2 Conv=0.69D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.06D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.85D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.90D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.38D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.93D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 260 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18530 -10.18528 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73934 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57583 -0.51483 -0.48498 -0.45843 -0.42156 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35002 -0.33747 Alpha occ. eigenvalues -- -0.33507 -0.22108 -0.21896 Alpha virt. eigenvalues -- -0.00861 0.01958 0.09611 0.10980 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25000 0.29348 0.32427 Alpha virt. eigenvalues -- 0.36491 0.43180 0.46598 0.50500 0.52396 Alpha virt. eigenvalues -- 0.55563 0.57716 0.58424 0.61579 0.62707 Alpha virt. eigenvalues -- 0.64310 0.65788 0.67237 0.67545 0.73023 Alpha virt. eigenvalues -- 0.74530 0.82097 0.85458 0.86437 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89383 0.93855 0.95403 Alpha virt. eigenvalues -- 0.96127 0.98967 1.00751 1.05957 1.07024 Alpha virt. eigenvalues -- 1.11169 1.16090 1.23212 1.28856 1.38665 Alpha virt. eigenvalues -- 1.39799 1.49549 1.52969 1.60926 1.61222 Alpha virt. eigenvalues -- 1.73966 1.76515 1.82978 1.92162 1.93229 Alpha virt. eigenvalues -- 1.96088 1.97570 1.99291 2.03555 2.05344 Alpha virt. eigenvalues -- 2.09033 2.13046 2.19533 2.19767 2.25200 Alpha virt. eigenvalues -- 2.27789 2.27836 2.43193 2.52856 2.57665 Alpha virt. eigenvalues -- 2.60459 2.60927 2.67136 2.70071 2.87020 Alpha virt. eigenvalues -- 3.05004 4.12012 4.22894 4.27925 4.28734 Alpha virt. eigenvalues -- 4.43248 4.53695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789068 0.369502 0.546378 -0.045299 -0.043048 -0.013392 2 H 0.369502 0.617450 -0.045299 -0.008005 0.006654 -0.000012 3 C 0.546378 -0.045299 4.789072 0.369502 0.564564 -0.029610 4 H -0.045299 -0.008005 0.369502 0.617452 -0.059614 0.005451 5 C -0.043048 0.006654 0.564564 -0.059614 5.097601 0.370664 6 H -0.013392 -0.000012 -0.029610 0.005451 0.370664 0.564547 7 H 0.005469 -0.000159 -0.026902 -0.007313 0.362273 -0.043174 8 C 0.564562 -0.059614 -0.043048 0.006654 -0.030615 0.005835 9 H -0.026902 -0.007312 0.005469 -0.000159 0.000390 -0.000092 10 H -0.029609 0.005451 -0.013391 -0.000012 0.005834 0.005134 11 C -0.022204 -0.000100 -0.013596 0.000601 0.090580 -0.013427 12 H 0.000449 -0.000006 -0.002514 0.000399 -0.007002 0.000917 13 H 0.000523 0.000006 0.000309 -0.000044 -0.008623 -0.002765 14 C -0.013595 0.000601 -0.022207 -0.000100 -0.014186 -0.006334 15 H 0.000309 -0.000044 0.000523 0.000006 0.000867 0.000433 16 H -0.002514 0.000399 0.000449 -0.000006 0.000600 -0.000001 7 8 9 10 11 12 1 C 0.005469 0.564562 -0.026902 -0.029609 -0.022204 0.000449 2 H -0.000159 -0.059614 -0.007312 0.005451 -0.000100 -0.000006 3 C -0.026902 -0.043048 0.005469 -0.013391 -0.013596 -0.002514 4 H -0.007313 0.006654 -0.000159 -0.000012 0.000601 0.000399 5 C 0.362273 -0.030615 0.000390 0.005834 0.090580 -0.007002 6 H -0.043174 0.005835 -0.000092 0.005134 -0.013427 0.000917 7 H 0.573356 0.000390 -0.000007 -0.000092 -0.004593 -0.000780 8 C 0.000390 5.097607 0.362274 0.370663 -0.014184 0.000600 9 H -0.000007 0.362274 0.573356 -0.043174 0.000937 -0.000024 10 H -0.000092 0.370663 -0.043174 0.564542 -0.006332 -0.000001 11 C -0.004593 -0.014184 0.000937 -0.006332 5.022953 0.382179 12 H -0.000780 0.000600 -0.000024 -0.000001 0.382179 0.553314 13 H 0.000387 0.000867 -0.000025 0.000433 0.376827 -0.042361 14 C 0.000938 0.090577 -0.004594 -0.013426 0.570334 -0.034304 15 H -0.000025 -0.008622 0.000387 -0.002765 -0.038179 0.004827 16 H -0.000024 -0.007002 -0.000780 0.000917 -0.034304 -0.007938 13 14 15 16 1 C 0.000523 -0.013595 0.000309 -0.002514 2 H 0.000006 0.000601 -0.000044 0.000399 3 C 0.000309 -0.022207 0.000523 0.000449 4 H -0.000044 -0.000100 0.000006 -0.000006 5 C -0.008623 -0.014186 0.000867 0.000600 6 H -0.002765 -0.006334 0.000433 -0.000001 7 H 0.000387 0.000938 -0.000025 -0.000024 8 C 0.000867 0.090577 -0.008622 -0.007002 9 H -0.000025 -0.004594 0.000387 -0.000780 10 H 0.000433 -0.013426 -0.002765 0.000917 11 C 0.376827 0.570334 -0.038179 -0.034304 12 H -0.042361 -0.034304 0.004827 -0.007938 13 H 0.570622 -0.038180 -0.008119 0.004827 14 C -0.038180 5.022963 0.376826 0.382179 15 H -0.008119 0.376826 0.570625 -0.042362 16 H 0.004827 0.382179 -0.042362 0.553314 Mulliken charges: 1 1 C -0.079696 2 H 0.120489 3 C -0.079699 4 H 0.120487 5 C -0.336938 6 H 0.155826 7 H 0.140254 8 C -0.336943 9 H 0.140255 10 H 0.155828 11 C -0.297490 12 H 0.152244 13 H 0.145316 14 C -0.297493 15 H 0.145313 16 H 0.152245 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040793 3 C 0.040789 5 C -0.040857 8 C -0.040859 11 C 0.000070 14 C 0.000064 APT charges: 1 1 C -0.060596 2 H 0.005080 3 C -0.060603 4 H 0.005077 5 C 0.067025 6 H -0.004463 7 H 0.002063 8 C 0.067024 9 H 0.002060 10 H -0.004457 11 C -0.008332 12 H -0.005107 13 H 0.004345 14 C -0.008355 15 H 0.004340 16 H -0.005102 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055516 3 C -0.055526 5 C 0.064625 8 C 0.064627 11 C -0.009094 14 C -0.009116 Electronic spatial extent (au): = 615.2087 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3942 Y= 0.0000 Z= -0.0064 Tot= 0.3942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6377 YY= -35.6282 ZZ= -36.6993 XY= -0.0002 XZ= -2.5899 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9826 YY= 2.0269 ZZ= 0.9557 XY= -0.0002 XZ= -2.5899 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6419 YYY= 0.0000 ZZZ= -0.1711 XYY= 1.1160 XXY= -0.0005 XXZ= 1.8797 XZZ= 1.1872 YZZ= 0.0002 YYZ= 1.1640 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2478 YYYY= -313.5933 ZZZZ= -102.5865 XXXY= -0.0019 XXXZ= -16.8161 YYYX= 0.0000 YYYZ= 0.0006 ZZZX= -2.7285 ZZZY= -0.0007 XXYY= -122.2962 XXZZ= -82.8249 YYZZ= -71.9606 XXYZ= -0.0003 YYXZ= -4.1439 ZZXY= 0.0000 N-N= 2.239770923088D+02 E-N=-9.900785200212D+02 KE= 2.321594815134D+02 Exact polarizability: 76.082 0.000 80.747 -6.787 0.000 50.528 Approx polarizability: 130.597 -0.001 137.840 -12.373 -0.001 74.222 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 --- -524.9833 -6.4136 -0.0011 0.0003 0.0005 10.3648 Low frequencies --- 19.8346 135.8528 203.7811 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9399117 3.0776673 0.8394686 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 -- -524.9830 135.7979 203.7681 Red. masses -- 8.2377 2.1666 3.9495 Frc consts -- 1.3377 0.0235 0.0966 IR Inten -- 5.7969 0.7229 0.9937 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.02 0.02 0.02 -0.04 -0.10 0.05 -0.06 2 1 -0.09 0.01 -0.09 0.03 0.09 -0.08 -0.20 0.04 -0.13 3 6 0.01 0.07 0.02 -0.02 0.02 0.04 0.10 0.05 0.06 4 1 -0.09 -0.01 -0.09 -0.03 0.09 0.08 0.20 0.04 0.13 5 6 0.36 0.12 0.11 -0.09 -0.06 0.05 0.22 0.12 0.11 6 1 -0.18 -0.03 -0.14 -0.10 -0.13 0.02 0.00 0.07 0.01 7 1 0.24 0.10 0.06 -0.10 -0.06 0.13 0.31 0.13 0.15 8 6 0.36 -0.12 0.11 0.09 -0.06 -0.05 -0.22 0.12 -0.11 9 1 0.24 -0.10 0.06 0.10 -0.06 -0.13 -0.31 0.13 -0.15 10 1 -0.18 0.03 -0.14 0.10 -0.13 -0.02 0.00 0.07 -0.01 11 6 -0.38 -0.10 -0.12 0.09 0.05 -0.16 -0.06 -0.16 -0.12 12 1 0.13 0.04 0.02 0.21 -0.20 -0.29 0.08 -0.29 -0.18 13 1 0.09 0.05 0.06 0.06 0.29 -0.35 -0.04 -0.02 -0.21 14 6 -0.38 0.10 -0.12 -0.09 0.05 0.16 0.06 -0.16 0.12 15 1 0.09 -0.05 0.06 -0.06 0.29 0.35 0.04 -0.02 0.21 16 1 0.13 -0.04 0.02 -0.21 -0.20 0.29 -0.08 -0.29 0.18 4 5 6 A A A Frequencies -- 284.4846 377.1037 404.6974 Red. masses -- 2.7213 2.5726 2.8932 Frc consts -- 0.1298 0.2156 0.2792 IR Inten -- 0.3297 0.1092 2.3309 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.09 -0.10 0.00 0.05 0.02 0.06 0.05 2 1 0.37 0.03 0.22 -0.15 0.12 -0.06 0.14 0.02 0.16 3 6 0.16 0.00 0.09 -0.10 0.00 0.05 -0.02 0.06 -0.05 4 1 0.37 -0.03 0.22 -0.15 -0.12 -0.06 -0.14 0.02 -0.16 5 6 -0.05 0.04 -0.16 0.02 0.22 -0.03 0.04 0.04 0.02 6 1 -0.14 0.14 -0.15 0.00 0.47 0.06 0.29 0.09 0.13 7 1 -0.03 0.03 -0.28 0.06 0.20 -0.33 -0.12 0.02 -0.07 8 6 -0.05 -0.04 -0.16 0.02 -0.22 -0.03 -0.04 0.04 -0.02 9 1 -0.03 -0.03 -0.28 0.06 -0.20 -0.33 0.12 0.02 0.07 10 1 -0.14 -0.14 -0.15 0.00 -0.47 0.06 -0.29 0.09 -0.13 11 6 -0.10 0.00 0.07 0.08 0.00 0.01 0.25 -0.10 0.07 12 1 -0.27 -0.01 0.05 0.11 -0.01 0.01 0.35 -0.08 0.09 13 1 0.01 0.00 0.14 0.04 -0.01 -0.01 0.31 -0.04 0.07 14 6 -0.10 0.00 0.07 0.08 0.00 0.01 -0.25 -0.10 -0.07 15 1 0.01 0.00 0.14 0.04 0.01 -0.01 -0.31 -0.04 -0.07 16 1 -0.27 0.01 0.05 0.11 0.01 0.01 -0.35 -0.08 -0.09 7 8 9 A A A Frequencies -- 490.5058 591.2416 624.0700 Red. masses -- 2.5095 2.0016 1.0935 Frc consts -- 0.3557 0.4123 0.2509 IR Inten -- 0.6222 0.0138 1.6083 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.14 -0.10 0.11 0.11 -0.02 0.00 0.01 2 1 0.40 -0.04 0.34 -0.21 0.02 0.10 -0.04 0.01 0.00 3 6 -0.14 0.00 -0.14 0.10 0.11 -0.11 -0.02 0.00 0.01 4 1 -0.40 -0.04 -0.34 0.21 0.02 -0.10 -0.04 -0.01 0.00 5 6 0.08 -0.02 0.09 0.03 -0.07 -0.06 0.00 0.00 0.02 6 1 0.31 -0.09 0.14 0.08 -0.48 -0.21 -0.02 -0.02 0.00 7 1 -0.06 -0.03 0.09 -0.12 -0.04 0.33 0.02 0.01 0.06 8 6 -0.08 -0.02 -0.09 -0.03 -0.07 0.06 0.00 0.00 0.02 9 1 0.06 -0.03 -0.09 0.12 -0.04 -0.33 0.02 -0.01 0.06 10 1 -0.31 -0.09 -0.14 -0.08 -0.48 0.21 -0.02 0.02 0.00 11 6 -0.09 0.03 -0.05 0.00 0.00 0.00 0.03 0.00 -0.05 12 1 -0.03 0.00 -0.06 -0.03 0.00 0.00 -0.47 0.06 -0.07 13 1 -0.08 0.06 -0.07 0.02 -0.01 0.02 0.44 -0.06 0.24 14 6 0.09 0.03 0.05 0.00 0.00 0.00 0.03 0.00 -0.05 15 1 0.08 0.06 0.07 -0.02 -0.01 -0.02 0.44 0.06 0.24 16 1 0.03 0.00 0.06 0.03 0.00 0.00 -0.47 -0.06 -0.07 10 11 12 A A A Frequencies -- 696.8327 782.4900 815.2024 Red. masses -- 1.2074 1.5039 1.1179 Frc consts -- 0.3454 0.5425 0.4377 IR Inten -- 24.2180 0.5102 0.1685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.04 0.12 -0.03 0.06 -0.02 -0.03 0.01 2 1 0.37 -0.05 0.29 -0.12 0.02 -0.14 -0.03 -0.02 0.01 3 6 -0.07 0.00 -0.04 -0.12 -0.03 -0.06 -0.02 0.03 0.01 4 1 0.37 0.05 0.29 0.12 0.02 0.14 -0.03 0.02 0.01 5 6 0.00 0.04 -0.01 -0.01 0.04 -0.02 0.00 -0.01 -0.02 6 1 -0.19 -0.11 -0.14 -0.30 -0.13 -0.19 -0.31 -0.15 -0.19 7 1 0.32 0.09 0.28 0.42 0.10 0.31 -0.27 -0.04 -0.06 8 6 0.00 -0.04 -0.01 0.01 0.04 0.02 0.00 0.01 -0.02 9 1 0.32 -0.09 0.28 -0.42 0.10 -0.31 -0.27 0.04 -0.06 10 1 -0.19 0.11 -0.14 0.30 -0.13 0.19 -0.31 0.15 -0.19 11 6 0.02 0.00 0.02 0.04 -0.01 0.01 0.02 -0.04 0.02 12 1 0.02 0.00 0.01 0.02 0.01 0.03 0.33 -0.05 0.06 13 1 -0.02 -0.01 0.00 0.10 -0.01 0.05 0.34 0.14 0.09 14 6 0.02 0.00 0.02 -0.04 -0.01 -0.01 0.02 0.04 0.02 15 1 -0.02 0.01 0.00 -0.10 -0.01 -0.05 0.34 -0.14 0.09 16 1 0.02 0.00 0.01 -0.02 0.01 -0.03 0.33 0.05 0.06 13 14 15 A A A Frequencies -- 855.2961 910.3111 951.6064 Red. masses -- 1.0297 1.1533 1.3759 Frc consts -- 0.4438 0.5631 0.7341 IR Inten -- 0.2465 13.8158 17.0450 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.06 -0.06 0.03 2 1 0.00 -0.01 0.00 0.03 -0.03 0.05 -0.23 0.10 -0.27 3 6 0.00 0.01 0.00 0.02 0.00 0.01 0.06 0.06 0.03 4 1 0.00 0.01 0.00 -0.03 -0.03 -0.05 -0.23 -0.10 -0.27 5 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.03 0.09 -0.03 6 1 -0.07 -0.03 -0.04 0.26 0.05 0.12 -0.04 -0.28 -0.18 7 1 -0.08 -0.01 -0.03 0.27 0.04 0.16 -0.08 0.13 0.42 8 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.03 -0.09 -0.03 9 1 -0.08 0.01 -0.03 -0.27 0.04 -0.16 -0.08 -0.13 0.42 10 1 -0.07 0.03 -0.04 -0.26 0.05 -0.12 -0.04 0.28 -0.18 11 6 0.01 -0.01 -0.03 0.07 0.01 0.02 0.02 0.01 0.01 12 1 0.08 0.43 0.25 -0.36 -0.12 -0.11 -0.09 -0.04 -0.03 13 1 -0.12 -0.43 0.18 -0.34 -0.11 -0.14 -0.14 -0.04 -0.05 14 6 0.01 0.01 -0.03 -0.07 0.01 -0.02 0.02 -0.01 0.01 15 1 -0.12 0.43 0.18 0.34 -0.11 0.14 -0.14 0.04 -0.05 16 1 0.08 -0.43 0.25 0.36 -0.12 0.11 -0.09 0.04 -0.03 16 17 18 A A A Frequencies -- 971.5184 984.5809 992.4647 Red. masses -- 1.2874 1.3173 1.1330 Frc consts -- 0.7159 0.7524 0.6575 IR Inten -- 0.1557 2.8304 1.9971 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.06 0.04 -0.01 0.05 0.00 0.00 0.01 2 1 -0.30 0.07 -0.16 -0.25 0.04 -0.19 -0.12 -0.01 -0.06 3 6 0.00 -0.05 0.06 -0.04 -0.01 -0.05 0.00 0.00 -0.01 4 1 -0.30 -0.07 -0.16 0.25 0.04 0.19 0.12 -0.01 0.06 5 6 -0.01 -0.07 -0.05 0.06 0.00 0.04 -0.04 -0.01 -0.02 6 1 -0.20 0.07 -0.07 -0.22 -0.02 -0.07 0.19 0.05 0.08 7 1 0.55 -0.03 0.01 -0.32 -0.04 -0.19 0.14 0.01 0.05 8 6 -0.01 0.07 -0.05 -0.06 0.00 -0.04 0.04 -0.01 0.02 9 1 0.55 0.03 0.01 0.32 -0.04 0.19 -0.14 0.01 -0.05 10 1 -0.20 -0.07 -0.07 0.22 -0.02 0.07 -0.19 0.05 -0.08 11 6 0.00 0.00 0.01 0.05 0.02 0.04 -0.05 0.00 0.04 12 1 0.10 0.04 0.05 -0.06 -0.07 -0.03 0.53 0.00 0.11 13 1 0.05 0.01 0.03 -0.39 -0.07 -0.17 -0.29 0.05 -0.16 14 6 0.00 0.00 0.01 -0.05 0.02 -0.04 0.05 0.00 -0.04 15 1 0.05 -0.01 0.03 0.39 -0.07 0.17 0.29 0.05 0.16 16 1 0.10 -0.04 0.05 0.06 -0.07 0.03 -0.53 0.00 -0.11 19 20 21 A A A Frequencies -- 1010.9658 1016.8306 1110.3278 Red. masses -- 1.1860 1.1253 1.6495 Frc consts -- 0.7142 0.6855 1.1981 IR Inten -- 27.8863 5.3529 1.4923 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.04 -0.01 -0.04 -0.08 0.10 0.07 2 1 0.08 0.07 0.01 0.39 -0.08 0.31 0.16 0.55 -0.04 3 6 0.01 0.01 0.01 0.04 -0.01 0.04 -0.08 -0.10 0.07 4 1 0.08 -0.07 0.01 -0.39 -0.08 -0.31 0.16 -0.55 -0.04 5 6 -0.06 0.02 -0.03 0.02 0.02 0.00 0.07 -0.03 -0.05 6 1 0.45 -0.02 0.13 -0.34 -0.11 -0.18 0.18 -0.25 -0.10 7 1 0.09 0.06 0.19 0.01 0.03 0.08 -0.15 -0.05 -0.01 8 6 -0.06 -0.02 -0.03 -0.02 0.02 0.00 0.07 0.03 -0.05 9 1 0.09 -0.06 0.19 -0.01 0.03 -0.08 -0.15 0.05 -0.01 10 1 0.45 0.02 0.13 0.34 -0.11 0.18 0.18 0.25 -0.10 11 6 -0.05 0.00 -0.02 0.02 0.00 0.03 0.01 -0.01 0.00 12 1 0.30 0.13 0.09 0.13 -0.02 0.03 -0.05 -0.04 -0.02 13 1 0.28 0.09 0.11 -0.22 -0.03 -0.10 -0.08 -0.04 -0.03 14 6 -0.05 0.00 -0.02 -0.02 0.00 -0.03 0.01 0.01 0.00 15 1 0.28 -0.09 0.11 0.22 -0.02 0.10 -0.08 0.04 -0.03 16 1 0.30 -0.13 0.09 -0.13 -0.02 -0.03 -0.05 0.04 -0.02 22 23 24 A A A Frequencies -- 1114.6113 1255.4715 1260.5085 Red. masses -- 1.5295 1.4108 1.7931 Frc consts -- 1.1196 1.3102 1.6786 IR Inten -- 0.4963 0.0409 0.1188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.05 0.01 0.00 -0.02 0.04 0.04 -0.04 2 1 0.12 0.32 -0.02 0.06 0.09 -0.05 0.09 0.26 -0.15 3 6 0.02 0.08 -0.05 -0.01 0.00 0.02 0.04 -0.04 -0.04 4 1 -0.12 0.32 0.02 -0.06 0.09 0.05 0.09 -0.26 -0.15 5 6 0.03 -0.12 0.00 0.02 0.00 -0.02 0.00 0.02 0.05 6 1 -0.22 0.21 0.03 0.04 -0.07 -0.04 -0.27 0.08 -0.01 7 1 0.38 -0.13 -0.31 -0.01 0.00 -0.01 -0.07 0.02 0.02 8 6 -0.03 -0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 0.05 9 1 -0.38 -0.13 0.31 0.01 0.00 0.01 -0.07 -0.02 0.02 10 1 0.22 0.21 -0.03 -0.04 -0.07 0.04 -0.27 -0.08 -0.01 11 6 0.00 0.00 0.00 -0.04 0.00 0.13 -0.02 0.16 0.00 12 1 -0.01 0.00 0.00 -0.09 -0.45 -0.15 0.00 0.37 0.10 13 1 -0.01 -0.01 0.00 0.14 0.45 -0.08 0.07 0.36 -0.06 14 6 0.00 0.00 0.00 0.04 0.00 -0.13 -0.02 -0.16 0.00 15 1 0.01 -0.01 0.00 -0.14 0.45 0.08 0.07 -0.36 -0.06 16 1 0.01 0.00 0.00 0.09 -0.45 0.15 0.00 -0.37 0.10 25 26 27 A A A Frequencies -- 1281.3673 1326.9321 1454.9692 Red. masses -- 1.4707 1.5033 1.2177 Frc consts -- 1.4227 1.5596 1.5187 IR Inten -- 0.2767 1.5197 0.8182 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.08 0.05 0.01 -0.06 -0.05 -0.06 0.06 2 1 0.23 0.42 -0.24 0.21 0.41 -0.22 0.11 0.34 -0.09 3 6 -0.05 -0.02 0.08 0.05 -0.01 -0.06 0.05 -0.06 -0.06 4 1 -0.23 0.42 0.24 0.21 -0.41 -0.22 -0.11 0.34 0.09 5 6 0.06 0.00 -0.09 -0.06 0.00 0.06 0.01 0.00 -0.02 6 1 0.25 -0.27 -0.14 -0.19 0.23 0.12 -0.10 0.36 0.10 7 1 -0.05 -0.01 -0.04 0.03 0.02 0.08 -0.20 0.05 0.40 8 6 -0.06 0.00 0.09 -0.06 0.00 0.06 -0.01 0.00 0.02 9 1 0.05 -0.01 0.04 0.03 -0.02 0.08 0.20 0.05 -0.40 10 1 -0.25 -0.27 0.14 -0.19 -0.23 0.12 0.10 0.36 -0.10 11 6 0.01 0.00 -0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 12 1 0.02 0.09 0.03 0.08 -0.21 -0.05 0.01 0.00 0.00 13 1 -0.08 -0.12 0.00 0.05 -0.20 0.09 0.01 0.00 0.00 14 6 -0.01 0.00 0.03 -0.01 0.09 0.00 0.00 0.00 0.00 15 1 0.08 -0.12 0.00 0.05 0.20 0.09 -0.01 0.00 0.00 16 1 -0.02 0.09 -0.03 0.08 0.21 -0.05 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1492.4536 1514.3333 1567.9541 Red. masses -- 1.1082 1.6327 1.4340 Frc consts -- 1.4544 2.2059 2.0771 IR Inten -- 1.1762 6.8587 2.5626 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.16 -0.01 0.02 0.05 -0.02 2 1 0.00 -0.01 0.00 -0.15 -0.22 0.13 -0.04 -0.06 0.01 3 6 0.00 0.00 0.00 0.02 -0.16 -0.01 0.02 -0.05 -0.02 4 1 0.00 -0.01 0.00 -0.15 0.22 0.13 -0.04 0.06 0.01 5 6 0.00 0.00 0.00 0.03 0.01 -0.04 -0.03 0.05 0.04 6 1 -0.01 0.00 0.00 -0.08 0.30 0.05 0.03 -0.32 -0.09 7 1 0.00 0.00 0.00 -0.27 0.05 0.41 0.10 0.02 -0.25 8 6 0.00 0.00 0.00 0.03 -0.01 -0.04 -0.03 -0.05 0.04 9 1 0.00 0.00 0.00 -0.27 -0.05 0.41 0.10 -0.02 -0.25 10 1 0.01 0.00 0.00 -0.08 -0.30 0.05 0.03 0.32 -0.09 11 6 -0.01 0.07 0.00 -0.02 0.01 0.00 -0.02 0.10 -0.01 12 1 0.19 -0.40 -0.24 0.09 -0.11 -0.06 0.18 -0.27 -0.20 13 1 0.02 -0.38 0.31 0.03 -0.11 0.10 0.03 -0.27 0.27 14 6 0.01 0.07 0.00 -0.02 -0.01 0.00 -0.02 -0.10 -0.01 15 1 -0.02 -0.38 -0.31 0.03 0.11 0.10 0.03 0.27 0.27 16 1 -0.19 -0.40 0.24 0.09 0.11 -0.06 0.18 0.27 -0.20 31 32 33 A A A Frequencies -- 1613.4741 1617.2877 3152.8201 Red. masses -- 2.4788 2.3654 1.0816 Frc consts -- 3.8020 3.6452 6.3343 IR Inten -- 1.3577 0.6243 4.0127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.16 0.04 0.11 0.10 -0.11 0.03 -0.03 -0.04 2 1 0.10 0.14 -0.05 -0.09 -0.37 0.04 -0.34 0.31 0.49 3 6 -0.06 0.16 0.04 -0.11 0.10 0.11 -0.03 -0.03 0.04 4 1 0.10 -0.14 -0.05 0.09 -0.37 -0.04 0.34 0.31 -0.49 5 6 0.06 -0.09 -0.06 0.10 -0.10 -0.10 0.00 0.01 0.00 6 1 -0.06 0.36 0.07 -0.06 0.38 0.03 0.02 0.03 -0.06 7 1 -0.07 -0.07 0.22 -0.16 -0.08 0.33 0.01 -0.20 0.02 8 6 0.06 0.09 -0.06 -0.10 -0.10 0.10 0.00 0.01 0.00 9 1 -0.07 0.07 0.21 0.16 -0.08 -0.33 -0.01 -0.20 -0.02 10 1 -0.06 -0.36 0.07 0.06 0.38 -0.03 -0.02 0.03 0.06 11 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.11 -0.22 -0.21 -0.01 0.00 0.00 0.00 0.01 -0.02 13 1 -0.04 -0.21 0.23 -0.01 0.00 -0.01 -0.02 0.02 0.03 14 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.04 0.21 0.23 0.01 0.00 0.01 0.02 0.02 -0.03 16 1 0.11 0.22 -0.21 0.01 0.00 0.00 0.00 0.01 0.02 34 35 36 A A A Frequencies -- 3162.2362 3163.1704 3170.4476 Red. masses -- 1.0534 1.0646 1.0617 Frc consts -- 6.2064 6.2760 6.2878 IR Inten -- 2.9967 23.2350 26.9049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.02 -0.02 -0.02 0.01 0.00 -0.01 2 1 0.05 -0.05 -0.07 -0.19 0.18 0.28 -0.09 0.07 0.12 3 6 0.01 0.00 -0.01 0.02 0.02 -0.02 -0.01 0.00 0.01 4 1 -0.05 -0.05 0.08 -0.19 -0.18 0.28 0.08 0.07 -0.12 5 6 -0.01 0.01 0.01 0.01 -0.03 -0.02 0.02 -0.03 -0.03 6 1 0.04 0.05 -0.13 -0.10 -0.12 0.29 -0.12 -0.15 0.35 7 1 0.01 -0.14 0.02 -0.02 0.48 -0.06 -0.02 0.51 -0.06 8 6 0.01 0.01 -0.01 0.01 0.03 -0.02 -0.02 -0.03 0.03 9 1 -0.01 -0.15 -0.02 -0.02 -0.48 -0.06 0.02 0.51 0.06 10 1 -0.04 0.05 0.13 -0.10 0.12 0.29 0.12 -0.15 -0.35 11 6 0.02 -0.04 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 12 1 0.05 0.19 -0.33 -0.01 -0.03 0.05 0.02 0.07 -0.12 13 1 -0.24 0.27 0.41 0.04 -0.04 -0.06 -0.08 0.09 0.13 14 6 -0.02 -0.04 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 15 1 0.24 0.27 -0.41 0.03 0.04 -0.06 0.08 0.09 -0.13 16 1 -0.05 0.19 0.34 -0.01 0.03 0.05 -0.02 0.07 0.12 37 38 39 A A A Frequencies -- 3174.4587 3177.5075 3239.1083 Red. masses -- 1.0666 1.0830 1.1144 Frc consts -- 6.3325 6.4426 6.8886 IR Inten -- 10.6396 7.5630 1.0633 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.03 -0.02 -0.04 0.00 0.00 0.00 2 1 0.10 -0.09 -0.14 -0.28 0.26 0.40 -0.01 0.01 0.02 3 6 -0.01 -0.01 0.01 0.03 0.02 -0.04 0.00 0.00 0.00 4 1 0.10 0.09 -0.14 -0.28 -0.26 0.40 0.01 0.01 -0.02 5 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.02 0.02 6 1 -0.01 -0.02 0.04 0.09 0.11 -0.26 0.06 0.07 -0.17 7 1 0.00 -0.01 0.00 0.01 -0.28 0.03 -0.01 0.16 -0.01 8 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 -0.02 -0.02 9 1 0.00 0.01 0.00 0.01 0.28 0.03 0.01 0.16 0.02 10 1 -0.01 0.02 0.04 0.09 -0.11 -0.26 -0.06 0.07 0.17 11 6 -0.02 0.05 0.00 0.00 0.01 0.00 0.02 0.01 -0.06 12 1 -0.05 -0.20 0.36 -0.01 -0.05 0.10 -0.06 -0.27 0.46 13 1 0.24 -0.26 -0.40 0.06 -0.07 -0.10 -0.17 0.19 0.27 14 6 -0.02 -0.05 0.00 0.00 -0.01 0.00 -0.02 0.01 0.06 15 1 0.24 0.26 -0.40 0.06 0.07 -0.10 0.17 0.19 -0.27 16 1 -0.05 0.20 0.36 -0.01 0.05 0.10 0.06 -0.27 -0.46 40 41 42 A A A Frequencies -- 3244.7273 3247.2014 3263.4545 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9127 6.9210 7.0076 IR Inten -- 8.1852 15.9457 22.2569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.04 0.04 0.06 0.03 -0.03 -0.05 0.00 0.00 -0.01 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.04 -0.04 0.06 -0.03 -0.03 0.05 0.00 0.00 -0.01 5 6 0.01 0.05 -0.04 0.01 0.05 -0.04 0.00 -0.01 0.01 6 1 -0.17 -0.19 0.48 -0.17 -0.18 0.47 0.02 0.02 -0.06 7 1 0.03 -0.42 0.04 0.02 -0.38 0.04 0.00 0.05 0.00 8 6 0.01 -0.05 -0.04 -0.01 0.05 0.04 0.00 0.01 0.01 9 1 0.03 0.43 0.04 -0.02 -0.38 -0.03 0.00 -0.05 0.00 10 1 -0.17 0.19 0.49 0.16 -0.18 -0.47 0.02 -0.02 -0.06 11 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 -0.01 0.07 12 1 0.01 0.04 -0.07 -0.02 -0.10 0.17 0.06 0.28 -0.48 13 1 0.02 -0.02 -0.02 -0.07 0.08 0.12 0.19 -0.22 -0.31 14 6 0.00 0.00 0.01 -0.01 0.00 0.02 -0.02 0.01 0.07 15 1 0.02 0.02 -0.02 0.07 0.08 -0.12 0.19 0.22 -0.31 16 1 0.01 -0.04 -0.06 0.02 -0.10 -0.17 0.06 -0.28 -0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.78233 521.96524 800.25386 X 0.99977 -0.00001 -0.02153 Y 0.00001 1.00000 0.00000 Z 0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20832 0.16594 0.10823 Rotational constants (GHZ): 4.34059 3.45759 2.25521 1 imaginary frequencies ignored. Zero-point vibrational energy 369075.4 (Joules/Mol) 88.21114 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.38 293.18 409.31 542.57 582.27 (Kelvin) 705.73 850.66 897.90 1002.59 1125.83 1172.89 1230.58 1309.73 1369.15 1397.80 1416.59 1427.93 1454.55 1462.99 1597.51 1603.68 1806.34 1813.59 1843.60 1909.16 2093.37 2147.31 2178.79 2255.93 2321.43 2326.91 4536.20 4549.75 4551.09 4561.56 4567.33 4571.72 4660.35 4668.43 4671.99 4695.38 Zero-point correction= 0.140573 (Hartree/Particle) Thermal correction to Energy= 0.146991 Thermal correction to Enthalpy= 0.147935 Thermal correction to Gibbs Free Energy= 0.111007 Sum of electronic and zero-point Energies= -234.403323 Sum of electronic and thermal Energies= -234.396906 Sum of electronic and thermal Enthalpies= -234.395962 Sum of electronic and thermal Free Energies= -234.432890 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.238 24.803 77.722 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.461 18.842 11.939 Vibration 1 0.614 1.918 2.862 Vibration 2 0.639 1.835 2.099 Vibration 3 0.683 1.702 1.507 Vibration 4 0.748 1.519 1.051 Vibration 5 0.770 1.460 0.946 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.872213D-51 -51.059378 -117.568562 Total V=0 0.397887D+14 13.599760 31.314605 Vib (Bot) 0.200037D-63 -63.698889 -146.672113 Vib (Bot) 1 0.149901D+01 0.175805 0.404807 Vib (Bot) 2 0.977119D+00 -0.010052 -0.023147 Vib (Bot) 3 0.674216D+00 -0.171201 -0.394205 Vib (Bot) 4 0.480427D+00 -0.318372 -0.733080 Vib (Bot) 5 0.438899D+00 -0.357635 -0.823485 Vib (Bot) 6 0.337881D+00 -0.471236 -1.085060 Vib (Bot) 7 0.254825D+00 -0.593758 -1.367178 Vib (V=0) 0.912533D+01 0.960249 2.211054 Vib (V=0) 1 0.208020D+01 0.318106 0.732465 Vib (V=0) 2 0.159762D+01 0.203473 0.468513 Vib (V=0) 3 0.133939D+01 0.126905 0.292211 Vib (V=0) 4 0.119340D+01 0.076788 0.176810 Vib (V=0) 5 0.116531D+01 0.066440 0.152984 Vib (V=0) 6 0.110346D+01 0.042757 0.098451 Vib (V=0) 7 0.106119D+01 0.025794 0.059392 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149181D+06 5.173714 11.912917 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001381 -0.000000244 -0.000003820 2 1 -0.000001131 0.000000783 0.000000420 3 6 -0.000001897 -0.000002598 0.000000522 4 1 -0.000001841 0.000000354 -0.000001460 5 6 -0.000004281 -0.000001890 -0.000000425 6 1 -0.000001354 0.000003126 -0.000000236 7 1 0.000003790 0.000001308 0.000001184 8 6 -0.000001461 0.000002145 0.000000854 9 1 0.000000474 0.000000471 0.000000371 10 1 -0.000000193 0.000000120 -0.000001709 11 6 -0.000001853 0.000001239 0.000003616 12 1 0.000000630 0.000000275 -0.000000223 13 1 0.000001258 -0.000001129 -0.000000098 14 6 0.000003584 -0.000004277 0.000000300 15 1 0.000002032 -0.000001069 -0.000000161 16 1 0.000000862 0.000001385 0.000000865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004281 RMS 0.000001817 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003172 RMS 0.000001212 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 --- -0.03351 0.00164 0.00712 0.01126 0.01503 Eigenvalues --- 0.01734 0.01972 0.02216 0.02534 0.02566 Eigenvalues --- 0.02961 0.02974 0.03370 0.04376 0.04884 Eigenvalues --- 0.04977 0.05175 0.05481 0.05592 0.05768 Eigenvalues --- 0.06087 0.06486 0.07457 0.09198 0.12112 Eigenvalues --- 0.12625 0.14230 0.16778 0.35299 0.35389 Eigenvalues --- 0.35947 0.35978 0.36007 0.36031 0.36203 Eigenvalues --- 0.36652 0.36687 0.36735 0.37579 0.46108 Eigenvalues --- 0.46311 0.50330 Eigenvectors required to have negative eigenvalues: R8 R11 D43 D39 D9 1 -0.58140 -0.58137 0.18807 -0.18804 0.17705 D11 D6 D14 A11 A18 1 -0.17704 0.15010 -0.15009 0.11828 0.11828 Angle between quadratic step and forces= 69.05 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R2 2.65921 0.00000 0.00000 0.00000 0.00000 2.65920 R3 2.61358 0.00000 0.00000 0.00001 0.00001 2.61359 R4 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R5 2.61358 0.00000 0.00000 0.00000 0.00000 2.61358 R6 2.04851 0.00000 0.00000 0.00001 0.00001 2.04852 R7 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R8 4.29403 0.00000 0.00000 0.00003 0.00003 4.29406 R9 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R10 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R11 4.29407 0.00000 0.00000 -0.00002 -0.00002 4.29405 R12 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R13 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R14 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R15 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R16 2.04883 0.00000 0.00000 0.00000 0.00000 2.04882 A1 2.05792 0.00000 0.00000 0.00001 0.00001 2.05793 A2 2.07116 0.00000 0.00000 -0.00001 -0.00001 2.07115 A3 2.12987 0.00000 0.00000 0.00000 0.00000 2.12987 A4 2.05792 0.00000 0.00000 0.00001 0.00001 2.05793 A5 2.12988 0.00000 0.00000 -0.00002 -0.00002 2.12987 A6 2.07114 0.00000 0.00000 0.00001 0.00001 2.07115 A7 2.10592 0.00000 0.00000 0.00000 0.00000 2.10592 A8 2.09483 0.00000 0.00000 0.00002 0.00002 2.09485 A9 1.78499 0.00000 0.00000 0.00002 0.00002 1.78500 A10 1.99816 0.00000 0.00000 0.00000 0.00000 1.99816 A11 1.47756 0.00000 0.00000 0.00001 0.00001 1.47757 A12 1.82351 0.00000 0.00000 -0.00007 -0.00007 1.82344 A13 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A14 2.10594 0.00000 0.00000 -0.00002 -0.00002 2.10592 A15 1.78500 0.00000 0.00000 0.00001 0.00001 1.78500 A16 1.99815 0.00000 0.00000 0.00001 0.00001 1.99816 A17 1.82346 0.00000 0.00000 -0.00001 -0.00001 1.82344 A18 1.47755 0.00000 0.00000 0.00003 0.00003 1.47758 A19 1.59355 0.00000 0.00000 -0.00001 -0.00001 1.59354 A20 1.58443 0.00000 0.00000 0.00001 0.00001 1.58444 A21 1.90443 0.00000 0.00000 0.00001 0.00001 1.90445 A22 2.00997 0.00000 0.00000 -0.00001 -0.00001 2.00995 A23 2.09530 0.00000 0.00000 0.00001 0.00001 2.09531 A24 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A25 1.90448 0.00000 0.00000 -0.00003 -0.00003 1.90445 A26 1.58444 0.00000 0.00000 -0.00001 -0.00001 1.58444 A27 1.59347 0.00000 0.00000 0.00007 0.00007 1.59354 A28 2.09417 0.00000 0.00000 -0.00002 -0.00002 2.09416 A29 2.09530 0.00000 0.00000 0.00001 0.00001 2.09531 A30 2.00996 0.00000 0.00000 -0.00001 -0.00001 2.00995 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.90352 0.00000 0.00000 -0.00001 -0.00001 -2.90353 D3 2.90353 0.00000 0.00000 0.00000 0.00000 2.90353 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -0.11423 0.00000 0.00000 -0.00001 -0.00001 -0.11424 D6 -2.80285 0.00000 0.00000 0.00001 0.00001 -2.80285 D7 1.89134 0.00000 0.00000 -0.00002 -0.00002 1.89132 D8 -3.01602 0.00000 0.00000 -0.00002 -0.00002 -3.01604 D9 0.57854 0.00000 0.00000 0.00001 0.00001 0.57854 D10 -1.01045 0.00000 0.00000 -0.00002 -0.00002 -1.01048 D11 -0.57850 0.00000 0.00000 -0.00004 -0.00004 -0.57854 D12 3.01612 0.00000 0.00000 -0.00008 -0.00008 3.01604 D13 1.01049 0.00000 0.00000 -0.00001 -0.00001 1.01048 D14 2.80290 0.00000 0.00000 -0.00005 -0.00005 2.80285 D15 0.11433 0.00000 0.00000 -0.00009 -0.00009 0.11424 D16 -1.89130 0.00000 0.00000 -0.00003 -0.00003 -1.89132 D17 1.27547 0.00000 0.00000 0.00008 0.00008 1.27556 D18 -2.99724 0.00000 0.00000 0.00007 0.00007 -2.99717 D19 -0.86343 0.00000 0.00000 0.00008 0.00008 -0.86335 D20 -2.90891 0.00000 0.00000 0.00009 0.00009 -2.90883 D21 -0.89844 0.00000 0.00000 0.00007 0.00007 -0.89837 D22 1.23537 0.00000 0.00000 0.00008 0.00008 1.23545 D23 -0.92027 0.00000 0.00000 0.00008 0.00008 -0.92018 D24 1.09021 0.00000 0.00000 0.00007 0.00007 1.09028 D25 -3.05917 0.00000 0.00000 0.00008 0.00008 -3.05909 D26 0.86327 0.00000 0.00000 0.00009 0.00009 0.86336 D27 2.99711 0.00000 0.00000 0.00007 0.00007 2.99718 D28 -1.27561 0.00000 0.00000 0.00006 0.00006 -1.27555 D29 3.05900 0.00000 0.00000 0.00010 0.00010 3.05910 D30 -1.09034 0.00000 0.00000 0.00007 0.00007 -1.09027 D31 0.92013 0.00000 0.00000 0.00006 0.00006 0.92019 D32 -1.23555 0.00000 0.00000 0.00011 0.00011 -1.23544 D33 0.89829 0.00000 0.00000 0.00008 0.00008 0.89837 D34 2.90876 0.00000 0.00000 0.00007 0.00007 2.90883 D35 0.00009 0.00000 0.00000 -0.00010 -0.00010 0.00000 D36 -1.78914 0.00000 0.00000 -0.00006 -0.00006 -1.78920 D37 1.80120 0.00000 0.00000 -0.00002 -0.00002 1.80117 D38 -1.80109 0.00000 0.00000 -0.00009 -0.00009 -1.80118 D39 2.69287 0.00000 0.00000 -0.00006 -0.00006 2.69281 D40 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D41 1.78927 0.00000 0.00000 -0.00007 -0.00007 1.78920 D42 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D43 -2.69281 0.00000 0.00000 0.00000 0.00000 -2.69281 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000157 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-8.766232D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4072 -DE/DX = 0.0 ! ! R3 R(1,8) 1.383 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0891 -DE/DX = 0.0 ! ! R5 R(3,5) 1.383 -DE/DX = 0.0 ! ! R6 R(5,6) 1.084 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0873 -DE/DX = 0.0 ! ! R8 R(5,11) 2.2723 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0873 -DE/DX = 0.0 ! ! R10 R(8,10) 1.084 -DE/DX = 0.0 ! ! R11 R(8,14) 2.2723 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0842 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0863 -DE/DX = 0.0 ! ! R14 R(11,14) 1.386 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0863 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.9099 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.6685 -DE/DX = 0.0 ! ! A3 A(3,1,8) 122.0326 -DE/DX = 0.0 ! ! A4 A(1,3,4) 117.9099 -DE/DX = 0.0 ! ! A5 A(1,3,5) 122.0334 -DE/DX = 0.0 ! ! A6 A(4,3,5) 118.6676 -DE/DX = 0.0 ! ! A7 A(3,5,6) 120.6603 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.025 -DE/DX = 0.0 ! ! A9 A(3,5,11) 102.2722 -DE/DX = 0.0 ! ! A10 A(6,5,7) 114.4864 -DE/DX = 0.0 ! ! A11 A(6,5,11) 84.6581 -DE/DX = 0.0 ! ! A12 A(7,5,11) 104.4796 -DE/DX = 0.0 ! ! A13 A(1,8,9) 120.0259 -DE/DX = 0.0 ! ! A14 A(1,8,10) 120.6615 -DE/DX = 0.0 ! ! A15 A(1,8,14) 102.2728 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.4858 -DE/DX = 0.0 ! ! A17 A(9,8,14) 104.4763 -DE/DX = 0.0 ! ! A18 A(10,8,14) 84.6574 -DE/DX = 0.0 ! ! A19 A(5,11,12) 91.3039 -DE/DX = 0.0 ! ! A20 A(5,11,13) 90.781 -DE/DX = 0.0 ! ! A21 A(5,11,14) 109.116 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.1626 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.052 -DE/DX = 0.0 ! ! A24 A(13,11,14) 119.9863 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.1184 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.7818 -DE/DX = 0.0 ! ! A27 A(8,14,16) 91.2993 -DE/DX = 0.0 ! ! A28 A(11,14,15) 119.9873 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.0516 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.1624 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0001 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -166.3594 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) 166.3601 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) 0.0006 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) -6.5448 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -160.5917 -DE/DX = 0.0 ! ! D7 D(2,1,8,14) 108.366 -DE/DX = 0.0 ! ! D8 D(3,1,8,9) -172.8054 -DE/DX = 0.0 ! ! D9 D(3,1,8,10) 33.1477 -DE/DX = 0.0 ! ! D10 D(3,1,8,14) -57.8947 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -33.1458 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) 172.8109 -DE/DX = 0.0 ! ! D13 D(1,3,5,11) 57.8969 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) 160.5941 -DE/DX = 0.0 ! ! D15 D(4,3,5,7) 6.5508 -DE/DX = 0.0 ! ! D16 D(4,3,5,11) -108.3633 -DE/DX = 0.0 ! ! D17 D(3,5,11,12) 73.0793 -DE/DX = 0.0 ! ! D18 D(3,5,11,13) -171.729 -DE/DX = 0.0 ! ! D19 D(3,5,11,14) -49.4709 -DE/DX = 0.0 ! ! D20 D(6,5,11,12) -166.6683 -DE/DX = 0.0 ! ! D21 D(6,5,11,13) -51.4766 -DE/DX = 0.0 ! ! D22 D(6,5,11,14) 70.7815 -DE/DX = 0.0 ! ! D23 D(7,5,11,12) -52.7274 -DE/DX = 0.0 ! ! D24 D(7,5,11,13) 62.4643 -DE/DX = 0.0 ! ! D25 D(7,5,11,14) -175.2776 -DE/DX = 0.0 ! ! D26 D(1,8,14,11) 49.4615 -DE/DX = 0.0 ! ! D27 D(1,8,14,15) 171.7217 -DE/DX = 0.0 ! ! D28 D(1,8,14,16) -73.0868 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) 175.268 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -62.4719 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 52.7196 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) -70.7919 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 51.4683 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) 166.6597 -DE/DX = 0.0 ! ! D35 D(5,11,14,8) 0.0053 -DE/DX = 0.0 ! ! D36 D(5,11,14,15) -102.5102 -DE/DX = 0.0 ! ! D37 D(5,11,14,16) 103.2009 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -103.1947 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 154.2898 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.001 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) 102.5177 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0022 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 26 14:16:52 2013.