Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 172. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_C i_Opt+Freq_B3LYP_6-31G.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # 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; --------------------------------------------------- Opt + Freq of TS boat at B3LYP/6-31G using TS Berry --------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.06985 -1.20647 0.17866 C 1.38966 -0.0004 -0.41412 C 1.07029 1.20617 0.1781 C -1.06967 1.20658 0.17863 C -1.38986 0.00039 -0.41382 C -1.07031 -1.20624 0.17808 H 1.27584 -2.12429 -0.33952 H 1.567 -0.00074 -1.47577 H -1.56757 0.00065 -1.47541 H -1.09655 -1.28127 1.24938 H -1.27657 -2.12353 -0.34093 H 1.09576 -1.28052 1.25004 H 1.27669 2.12353 -0.34075 H 1.09686 1.28083 1.24941 H -1.09547 1.2809 1.24999 H -1.27576 2.12429 -0.33968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1402 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3735 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6498 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8529 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0564 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.398 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6889 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6722 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4593 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4633 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3824 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6372 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8478 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0779 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.4024 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6891 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3855 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.391 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0664 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8522 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6478 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6834 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6868 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4533 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4508 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3869 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3836 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0751 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8583 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6403 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6836 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7953 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8414 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0277 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3909 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3895 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9737 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0494 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1831 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.325 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.4211 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4453 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0467 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.0805 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0531 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5451 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7657 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.025 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4279 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8703 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3891 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9361 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0199 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1093 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3983 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3505 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.5203 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.028 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1473 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.0181 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4743 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7611 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.861 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4223 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9556 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0134 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.3913 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7277 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4497 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9882 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8949 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9277 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3656 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069848 -1.206475 0.178664 2 6 0 1.389659 -0.000400 -0.414115 3 6 0 1.070289 1.206172 0.178099 4 6 0 -1.069672 1.206578 0.178630 5 6 0 -1.389856 0.000389 -0.413818 6 6 0 -1.070308 -1.206240 0.178081 7 1 0 1.275843 -2.124288 -0.339523 8 1 0 1.567001 -0.000737 -1.475770 9 1 0 -1.567566 0.000654 -1.475409 10 1 0 -1.096546 -1.281274 1.249384 11 1 0 -1.276566 -2.123528 -0.340933 12 1 0 1.095758 -1.280520 1.250040 13 1 0 1.276685 2.123527 -0.340749 14 1 0 1.096859 1.280825 1.249414 15 1 0 -1.095469 1.280903 1.249986 16 1 0 -1.275764 2.124294 -0.339685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381406 0.000000 3 C 2.412647 1.381496 0.000000 4 C 3.224960 2.802935 2.139961 0.000000 5 C 2.803159 2.779514 2.802961 1.381450 0.000000 6 C 2.140156 2.802888 3.225196 2.412818 1.381452 7 H 1.073933 2.128243 3.376706 4.106651 3.409651 8 H 2.106684 1.076365 2.106806 3.338666 3.141774 9 H 3.339023 3.141898 3.338509 2.106655 1.076363 10 H 2.417706 3.254087 3.468460 2.708624 2.120125 11 H 2.572280 3.409073 4.106583 3.376738 2.128185 12 H 1.074244 2.120023 2.708015 3.467371 3.253832 13 H 3.376609 2.128195 1.073938 2.572147 3.409325 14 H 2.708117 2.120047 1.074242 2.417839 3.254168 15 H 3.467475 3.253742 2.417651 1.074242 2.120053 16 H 4.106654 3.409449 2.571966 1.073931 2.128259 6 7 8 9 10 6 C 0.000000 7 H 2.571993 0.000000 8 H 3.338242 2.425963 0.000000 9 H 2.106630 3.727009 3.134567 0.000000 10 H 1.074248 2.977168 4.020040 3.047901 0.000000 11 H 1.073934 2.552409 3.725583 2.425669 1.808565 12 H 2.417944 1.808614 3.047943 4.020295 2.192304 13 H 4.106691 4.247815 2.425913 3.726099 4.444482 14 H 3.468409 3.761854 3.047960 4.020281 3.372740 15 H 2.708412 4.443533 4.020087 3.047900 2.562177 16 H 3.376796 4.955920 3.726628 2.425874 3.762333 11 12 13 14 15 11 H 0.000000 12 H 2.978217 0.000000 13 H 4.955459 3.761766 0.000000 14 H 4.444319 2.561345 1.808618 0.000000 15 H 3.762177 3.370811 2.977847 2.192329 0.000000 16 H 4.247823 4.443433 2.552449 2.977585 1.808554 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 1.069848 -1.206475 0.178664 2 6 0 1.389659 -0.000400 -0.414115 3 6 0 1.070289 1.206172 0.178099 4 6 0 -1.069672 1.206578 0.178630 5 6 0 -1.389856 0.000389 -0.413818 6 6 0 -1.070308 -1.206240 0.178081 7 1 0 1.275843 -2.124288 -0.339523 8 1 0 1.567001 -0.000737 -1.475770 9 1 0 -1.567566 0.000654 -1.475409 10 1 0 -1.096546 -1.281274 1.249384 11 1 0 -1.276566 -2.123528 -0.340933 12 1 0 1.095758 -1.280520 1.250040 13 1 0 1.276685 2.123527 -0.340749 14 1 0 1.096859 1.280825 1.249414 15 1 0 -1.095469 1.280903 1.249986 16 1 0 -1.275764 2.124294 -0.339685 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349803 3.7586095 2.3801829 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 228.8307952178 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= 2.71D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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) = -234.540470619 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0087 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 canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.50D-02 1.39D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-02 3.83D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-04 1.70D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-07 7.94D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-10 1.89D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.89D-14 4.31D-08. InvSVY: IOpt=1 It= 1 EMax= 7.49D-16 Solved reduced A of dimension 247 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.17905 -10.17905 -10.17904 -10.17904 -10.16594 Alpha occ. eigenvalues -- -10.16591 -0.80358 -0.75960 -0.69097 -0.63894 Alpha occ. eigenvalues -- -0.56783 -0.52635 -0.48257 -0.45115 -0.43955 Alpha occ. eigenvalues -- -0.39943 -0.38162 -0.37377 -0.35302 -0.34427 Alpha occ. eigenvalues -- -0.33462 -0.23462 -0.20692 Alpha virt. eigenvalues -- 0.00096 0.02219 0.09752 0.11804 0.13196 Alpha virt. eigenvalues -- 0.14515 0.14696 0.17900 0.18952 0.19804 Alpha virt. eigenvalues -- 0.20296 0.23937 0.24200 0.26940 0.33065 Alpha virt. eigenvalues -- 0.36953 0.41461 0.48177 0.50550 0.54229 Alpha virt. eigenvalues -- 0.55706 0.55980 0.57932 0.61237 0.62067 Alpha virt. eigenvalues -- 0.64045 0.64995 0.67850 0.72205 0.74156 Alpha virt. eigenvalues -- 0.78736 0.80563 0.84661 0.86290 0.88312 Alpha virt. eigenvalues -- 0.88546 0.89227 0.90478 0.91758 0.93643 Alpha virt. eigenvalues -- 0.95244 0.96985 0.99363 1.02550 1.13153 Alpha virt. eigenvalues -- 1.15345 1.22149 1.24559 1.29287 1.42460 Alpha virt. eigenvalues -- 1.52172 1.55515 1.56342 1.63379 1.66383 Alpha virt. eigenvalues -- 1.73486 1.77620 1.82357 1.86829 1.91872 Alpha virt. eigenvalues -- 1.97186 2.03272 2.05897 2.07534 2.10059 Alpha virt. eigenvalues -- 2.10203 2.17880 2.19784 2.27052 2.27200 Alpha virt. eigenvalues -- 2.32437 2.33687 2.38867 2.52122 2.53132 Alpha virt. eigenvalues -- 2.59519 2.61006 2.77419 2.82975 2.87290 Alpha virt. eigenvalues -- 2.92563 4.14229 4.27745 4.31846 4.40360 Alpha virt. eigenvalues -- 4.43179 4.54724 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096472 0.575955 -0.041914 -0.025126 -0.029072 0.108769 2 C 0.575955 4.717955 0.575833 -0.029077 -0.050075 -0.029059 3 C -0.041914 0.575833 5.096584 0.108874 -0.029070 -0.025138 4 C -0.025126 -0.029077 0.108874 5.096473 0.575882 -0.041920 5 C -0.029072 -0.050075 -0.029070 0.575882 4.717965 0.575926 6 C 0.108769 -0.029059 -0.025138 -0.041920 0.575926 5.096572 7 H 0.366582 -0.025943 0.005721 0.000256 0.000407 -0.008859 8 H -0.056211 0.380609 -0.056210 0.000437 -0.001401 0.000434 9 H 0.000437 -0.001402 0.000435 -0.056223 0.380613 -0.056220 10 H -0.014685 -0.001678 0.001408 -0.009738 -0.035273 0.372690 11 H -0.008850 0.000407 0.000257 0.005720 -0.025941 0.366578 12 H 0.372697 -0.035286 -0.009747 0.001411 -0.001679 -0.014682 13 H 0.005720 -0.025949 0.366577 -0.008860 0.000406 0.000257 14 H -0.009748 -0.035276 0.372693 -0.014688 -0.001676 0.001409 15 H 0.001411 -0.001681 -0.014694 0.372687 -0.035284 -0.009737 16 H 0.000257 0.000408 -0.008867 0.366583 -0.025938 0.005720 7 8 9 10 11 12 1 C 0.366582 -0.056211 0.000437 -0.014685 -0.008850 0.372697 2 C -0.025943 0.380609 -0.001402 -0.001678 0.000407 -0.035286 3 C 0.005721 -0.056210 0.000435 0.001408 0.000257 -0.009747 4 C 0.000256 0.000437 -0.056223 -0.009738 0.005720 0.001411 5 C 0.000407 -0.001401 0.380613 -0.035273 -0.025941 -0.001679 6 C -0.008859 0.000434 -0.056220 0.372690 0.366578 -0.014682 7 H 0.567295 -0.007520 0.000077 0.001112 -0.002165 -0.042046 8 H -0.007520 0.619647 -0.000457 -0.000072 0.000077 0.006186 9 H 0.000077 -0.000457 0.619697 0.006186 -0.007528 -0.000072 10 H 0.001112 -0.000072 0.006186 0.574879 -0.042050 -0.005136 11 H -0.002165 0.000077 -0.007528 -0.042050 0.567313 0.001115 12 H -0.042046 0.006186 -0.000072 -0.005136 0.001115 0.574895 13 H -0.000240 -0.007520 0.000077 -0.000011 -0.000002 -0.000053 14 H -0.000054 0.006184 -0.000072 -0.000226 -0.000011 0.005331 15 H -0.000011 -0.000072 0.006187 0.005325 -0.000054 -0.000226 16 H -0.000002 0.000077 -0.007524 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005720 -0.009748 0.001411 0.000257 2 C -0.025949 -0.035276 -0.001681 0.000408 3 C 0.366577 0.372693 -0.014694 -0.008867 4 C -0.008860 -0.014688 0.372687 0.366583 5 C 0.000406 -0.001676 -0.035284 -0.025938 6 C 0.000257 0.001409 -0.009737 0.005720 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007520 0.006184 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006187 -0.007524 10 H -0.000011 -0.000226 0.005325 -0.000054 11 H -0.000002 -0.000011 -0.000054 -0.000240 12 H -0.000053 0.005331 -0.000226 -0.000011 13 H 0.567308 -0.042037 0.001115 -0.002166 14 H -0.042037 0.574865 -0.005137 0.001114 15 H 0.001115 -0.005137 0.574909 -0.042048 16 H -0.002166 0.001114 -0.042048 0.567299 Mulliken charges: 1 1 C -0.342693 2 C -0.015742 3 C -0.342740 4 C -0.342689 5 C -0.015790 6 C -0.342738 7 H 0.145389 8 H 0.115812 9 H 0.115790 10 H 0.147322 11 H 0.145374 12 H 0.147303 13 H 0.145377 14 H 0.147326 15 H 0.147309 16 H 0.145391 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050001 2 C 0.100070 3 C -0.050037 4 C -0.049990 5 C 0.100000 6 C -0.050042 APT charges: 1 1 C -0.861208 2 C -0.425382 3 C -0.861396 4 C -0.861325 5 C -0.425440 6 C -0.861408 7 H 0.496211 8 H 0.400138 9 H 0.400142 10 H 0.377862 11 H 0.496154 12 H 0.377699 13 H 0.496184 14 H 0.377823 15 H 0.377724 16 H 0.496221 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012703 2 C -0.025244 3 C 0.012611 4 C 0.012620 5 C -0.025298 6 C 0.012608 Electronic spatial extent (au): = 585.5534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= 0.0000 Z= 0.0567 Tot= 0.0567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6459 YY= -35.5367 ZZ= -35.4734 XY= 0.0011 XZ= 0.0008 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7605 YY= 2.3486 ZZ= 2.4119 XY= 0.0011 XZ= 0.0008 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= -0.0009 ZZZ= 1.1655 XYY= 0.0007 XXY= 0.0012 XXZ= -2.1663 XZZ= 0.0015 YZZ= -0.0003 YYZ= -1.5951 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.3644 YYYY= -311.9696 ZZZZ= -93.7890 XXXY= 0.0078 XXXZ= 0.0052 YYYX= -0.0031 YYYZ= -0.0004 ZZZX= 0.0002 ZZZY= 0.0000 XXYY= -115.8636 XXZZ= -75.5313 YYZZ= -68.7239 XXYZ= 0.0002 YYXZ= 0.0003 ZZXY= 0.0041 N-N= 2.288307952178D+02 E-N=-1.000081395028D+03 KE= 2.325252641941D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.741 0.008 133.405 0.002 -0.006 79.727 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002439677 -0.002108348 -0.001179783 2 6 0.009551494 0.000016511 0.002297882 3 6 -0.002440090 0.002075683 -0.001198031 4 6 0.002464367 0.002101103 -0.001139687 5 6 -0.009535676 -0.000023551 0.002251532 6 6 0.002413745 -0.002079320 -0.001145862 7 1 0.002869386 -0.008254099 -0.003795895 8 1 0.001024958 0.000001517 -0.010228414 9 1 -0.001027784 0.000005437 -0.010235415 10 1 -0.000737698 -0.001038448 0.008940160 11 1 -0.002872234 -0.008250878 -0.003803018 12 1 0.000742954 -0.001036505 0.008942262 13 1 0.002862723 0.008255176 -0.003794349 14 1 0.000742097 0.001046041 0.008943068 15 1 -0.000744845 0.001037826 0.008947887 16 1 -0.002873719 0.008251855 -0.003802336 ------------------------------------------------------------------- Cartesian Forces: Max 0.010235415 RMS 0.004874057 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012884613 RMS 0.004349016 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03701 0.00247 0.00747 0.00944 0.01301 Eigenvalues --- 0.01492 0.02540 0.02667 0.03227 0.03332 Eigenvalues --- 0.03975 0.04144 0.04424 0.05093 0.05420 Eigenvalues --- 0.05567 0.05581 0.05663 0.05898 0.06185 Eigenvalues --- 0.07163 0.07249 0.08424 0.11016 0.11048 Eigenvalues --- 0.12232 0.13667 0.18813 0.37754 0.38004 Eigenvalues --- 0.38203 0.38326 0.38583 0.38813 0.38870 Eigenvalues --- 0.38878 0.38884 0.39096 0.40951 0.46159 Eigenvalues --- 0.46441 0.54992 Eigenvectors required to have negative eigenvalues: R7 R2 D41 D34 D21 1 0.56595 -0.56578 0.12131 0.12126 -0.12121 D6 D38 D33 D18 D5 1 -0.12113 0.11916 0.11912 -0.11905 -0.11899 RFO step: Lambda0=6.048107223D-09 Lambda=-4.88119055D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02855811 RMS(Int)= 0.00011185 Iteration 2 RMS(Cart)= 0.00010450 RMS(Int)= 0.00003445 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61048 0.01288 0.00000 0.02239 0.02239 2.63287 R2 4.04431 0.00647 0.00000 0.08970 0.08970 4.13401 R3 2.02944 0.00944 0.00000 0.02368 0.02368 2.05312 R4 2.03003 0.00901 0.00000 0.02285 0.02285 2.05288 R5 2.61065 0.01286 0.00000 0.02225 0.02225 2.63290 R6 2.03403 0.01026 0.00000 0.02643 0.02643 2.06046 R7 4.04394 0.00645 0.00000 0.09006 0.09006 4.13400 R8 2.02945 0.00943 0.00000 0.02367 0.02367 2.05312 R9 2.03002 0.00901 0.00000 0.02286 0.02286 2.05288 R10 2.61056 0.01288 0.00000 0.02232 0.02232 2.63288 R11 2.03002 0.00901 0.00000 0.02286 0.02286 2.05288 R12 2.02943 0.00944 0.00000 0.02368 0.02368 2.05312 R13 2.61057 0.01286 0.00000 0.02233 0.02233 2.63290 R14 2.03403 0.01026 0.00000 0.02643 0.02643 2.06046 R15 2.03003 0.00901 0.00000 0.02284 0.02284 2.05288 R16 2.02944 0.00944 0.00000 0.02368 0.02368 2.05312 A1 1.80421 0.00058 0.00000 0.00494 0.00487 1.80908 A2 2.08828 -0.00012 0.00000 -0.00012 -0.00021 2.08807 A3 2.07437 -0.00010 0.00000 -0.00004 -0.00003 2.07434 A4 1.76377 0.00090 0.00000 0.01469 0.01468 1.77845 A5 1.59520 -0.00047 0.00000 -0.00953 -0.00950 1.58569 A6 2.00170 -0.00033 0.00000 -0.00551 -0.00548 1.99622 A7 2.12358 0.00037 0.00000 0.00735 0.00731 2.13090 A8 2.05005 -0.00034 0.00000 -0.00506 -0.00506 2.04499 A9 2.05012 -0.00035 0.00000 -0.00513 -0.00512 2.04500 A10 1.80436 0.00058 0.00000 0.00482 0.00475 1.80911 A11 2.08806 -0.00012 0.00000 0.00002 -0.00007 2.08799 A12 2.07429 -0.00009 0.00000 0.00010 0.00010 2.07439 A13 1.76414 0.00089 0.00000 0.01445 0.01445 1.77859 A14 1.59527 -0.00048 0.00000 -0.00969 -0.00966 1.58561 A15 2.00170 -0.00033 0.00000 -0.00553 -0.00550 1.99621 A16 1.80442 0.00058 0.00000 0.00476 0.00469 1.80911 A17 1.59507 -0.00047 0.00000 -0.00946 -0.00943 1.58564 A18 1.76394 0.00090 0.00000 0.01456 0.01455 1.77849 A19 2.07436 -0.00009 0.00000 0.00002 0.00003 2.07439 A20 2.08825 -0.00013 0.00000 -0.00013 -0.00022 2.08802 A21 2.00160 -0.00033 0.00000 -0.00543 -0.00540 1.99620 A22 2.12384 0.00036 0.00000 0.00718 0.00715 2.13099 A23 2.04995 -0.00034 0.00000 -0.00500 -0.00500 2.04494 A24 2.04990 -0.00033 0.00000 -0.00497 -0.00496 2.04494 A25 1.80444 0.00058 0.00000 0.00477 0.00470 1.80914 A26 1.59494 -0.00047 0.00000 -0.00941 -0.00938 1.58556 A27 1.76409 0.00090 0.00000 0.01452 0.01452 1.77861 A28 2.07447 -0.00009 0.00000 -0.00002 -0.00002 2.07445 A29 2.08812 -0.00013 0.00000 -0.00008 -0.00017 2.08795 A30 2.00161 -0.00033 0.00000 -0.00545 -0.00542 1.99619 D1 1.13089 -0.00142 0.00000 -0.01440 -0.01441 1.11648 D2 -1.63784 -0.00038 0.00000 -0.00464 -0.00464 -1.64248 D3 3.07226 0.00005 0.00000 0.00731 0.00729 3.07955 D4 0.30353 0.00109 0.00000 0.01706 0.01705 0.32058 D5 -0.60021 -0.00118 0.00000 -0.00601 -0.00600 -0.60621 D6 2.91424 -0.00014 0.00000 0.00375 0.00376 2.91801 D7 -0.00086 0.00001 0.00000 0.00036 0.00036 -0.00050 D8 -2.09759 0.00014 0.00000 0.00231 0.00233 -2.09526 D9 2.16988 0.00048 0.00000 0.00831 0.00839 2.17827 D10 -2.17156 -0.00047 0.00000 -0.00768 -0.00776 -2.17931 D11 2.01490 -0.00033 0.00000 -0.00572 -0.00578 2.00912 D12 -0.00081 0.00000 0.00000 0.00028 0.00027 -0.00054 D13 2.09580 -0.00013 0.00000 -0.00161 -0.00163 2.09417 D14 -0.00093 0.00000 0.00000 0.00034 0.00034 -0.00059 D15 -2.01664 0.00034 0.00000 0.00634 0.00639 -2.01025 D16 -1.13037 0.00142 0.00000 0.01427 0.01428 -1.11609 D17 -3.07222 -0.00004 0.00000 -0.00712 -0.00711 -3.07932 D18 0.60088 0.00117 0.00000 0.00566 0.00566 0.60654 D19 1.63835 0.00039 0.00000 0.00453 0.00453 1.64287 D20 -0.30350 -0.00108 0.00000 -0.01687 -0.01686 -0.32036 D21 -2.91358 0.00013 0.00000 -0.00408 -0.00410 -2.91768 D22 -0.00035 0.00000 0.00000 0.00002 0.00002 -0.00033 D23 2.09630 -0.00014 0.00000 -0.00190 -0.00192 2.09438 D24 -2.17116 -0.00047 0.00000 -0.00789 -0.00796 -2.17912 D25 2.17032 0.00047 0.00000 0.00807 0.00814 2.17847 D26 -2.01621 0.00034 0.00000 0.00615 0.00620 -2.01001 D27 -0.00049 0.00001 0.00000 0.00016 0.00016 -0.00032 D28 -2.09697 0.00013 0.00000 0.00192 0.00194 -2.09503 D29 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D30 2.01541 -0.00033 0.00000 -0.00599 -0.00604 2.00936 D31 1.13030 -0.00141 0.00000 -0.01400 -0.01401 1.11629 D32 -1.63818 -0.00038 0.00000 -0.00443 -0.00444 -1.64262 D33 -0.60078 -0.00117 0.00000 -0.00561 -0.00560 -0.60638 D34 2.91392 -0.00014 0.00000 0.00396 0.00397 2.91789 D35 3.07201 0.00005 0.00000 0.00742 0.00740 3.07941 D36 0.30354 0.00109 0.00000 0.01698 0.01697 0.32051 D37 -1.12971 0.00141 0.00000 0.01380 0.01382 -1.11590 D38 0.60126 0.00117 0.00000 0.00546 0.00546 0.60672 D39 -3.07157 -0.00005 0.00000 -0.00760 -0.00758 -3.07915 D40 1.63878 0.00038 0.00000 0.00423 0.00424 1.64301 D41 -2.91344 0.00013 0.00000 -0.00411 -0.00412 -2.91756 D42 -0.30309 -0.00108 0.00000 -0.01717 -0.01716 -0.32025 Item Value Threshold Converged? Maximum Force 0.012885 0.000450 NO RMS Force 0.004349 0.000300 NO Maximum Displacement 0.078916 0.001800 NO RMS Displacement 0.028565 0.001200 NO Predicted change in Energy=-2.509841D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093543 -1.219314 0.177038 2 6 0 1.422679 -0.000387 -0.412066 3 6 0 1.094141 1.218910 0.176641 4 6 0 -1.093480 1.219336 0.177118 5 6 0 -1.422746 0.000371 -0.411846 6 6 0 -1.094083 -1.218955 0.176732 7 1 0 1.317453 -2.145845 -0.344310 8 1 0 1.607862 -0.000612 -1.486575 9 1 0 -1.608147 0.000587 -1.486319 10 1 0 -1.110286 -1.299530 1.259956 11 1 0 -1.318326 -2.145101 -0.345162 12 1 0 1.109561 -1.299259 1.260312 13 1 0 1.318348 2.145110 -0.345171 14 1 0 1.110482 1.299337 1.259873 15 1 0 -1.109357 1.299424 1.260383 16 1 0 -1.317450 2.145810 -0.344306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393254 0.000000 3 C 2.438224 1.393269 0.000000 4 C 3.275680 2.857607 2.187621 0.000000 5 C 2.857644 2.845425 2.857599 1.393259 0.000000 6 C 2.187626 2.857565 3.275897 2.438290 1.393269 7 H 1.086462 2.149105 3.412160 4.172401 3.481307 8 H 2.125409 1.090349 2.125425 3.399028 3.215529 9 H 3.399124 3.215575 3.398839 2.125383 1.090351 10 H 2.456829 3.301415 3.517898 2.741807 2.140630 11 H 2.635695 3.481003 4.172391 3.412150 2.149046 12 H 1.086338 2.140551 2.741488 3.517104 3.301171 13 H 3.412124 2.149074 1.086464 2.635671 3.481085 14 H 2.741609 2.140591 1.086337 2.456870 3.301395 15 H 3.517164 3.301182 2.456905 1.086338 2.140585 16 H 4.172379 3.481244 2.635583 1.086462 2.149083 6 7 8 9 10 6 C 0.000000 7 H 2.635549 0.000000 8 H 3.398743 2.447679 0.000000 9 H 2.125390 3.804010 3.216008 0.000000 10 H 1.086337 3.030484 4.076634 3.078993 0.000000 11 H 1.086465 2.635780 3.803187 2.447491 1.826108 12 H 2.456957 1.826127 3.078989 4.076704 2.219847 13 H 4.172426 4.290956 2.447600 3.803363 4.510016 14 H 3.517825 3.805985 3.078998 4.076674 3.418468 15 H 2.741672 4.509360 4.076659 3.078984 2.598954 16 H 3.412186 5.035973 3.803860 2.447587 3.806172 11 12 13 14 15 11 H 0.000000 12 H 3.031111 0.000000 13 H 5.035669 3.805896 0.000000 14 H 4.509922 2.598596 1.826118 0.000000 15 H 3.806073 3.417126 3.030964 2.219839 0.000000 16 H 4.290911 4.509289 2.635799 3.030638 1.826117 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 1.093568 -1.219276 0.177247 2 6 0 1.422669 -0.000340 -0.411857 3 6 0 1.094096 1.218948 0.176850 4 6 0 -1.093525 1.219311 0.177327 5 6 0 -1.422756 0.000337 -0.411637 6 6 0 -1.094058 -1.218979 0.176941 7 1 0 1.317505 -2.145801 -0.344101 8 1 0 1.607851 -0.000559 -1.486366 9 1 0 -1.608157 0.000547 -1.486110 10 1 0 -1.110259 -1.299555 1.260165 11 1 0 -1.318275 -2.145132 -0.344953 12 1 0 1.109588 -1.299220 1.260521 13 1 0 1.318277 2.145155 -0.344962 14 1 0 1.110435 1.299376 1.260082 15 1 0 -1.109404 1.299399 1.260593 16 1 0 -1.317522 2.145779 -0.344097 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4484942 3.6075370 2.2983194 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 225.6815751268 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= 2.96D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_Opt+Freq_B3LYP_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000002 -0.000010 Ang= 0.00 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) = -234.543058921 A.U. after 12 cycles NFock= 12 Conv=0.25D-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 0.000317703 -0.000026147 -0.000241592 2 6 0.000833929 0.000003717 0.000427799 3 6 0.000320074 0.000021771 -0.000242725 4 6 -0.000319989 0.000024492 -0.000234912 5 6 -0.000829499 -0.000002308 0.000418007 6 6 -0.000323241 -0.000022729 -0.000235595 7 1 0.000249918 -0.000379535 -0.000111632 8 1 -0.000031321 -0.000000015 -0.000525845 9 1 0.000033255 0.000000461 -0.000526425 10 1 -0.000019658 -0.000056154 0.000400243 11 1 -0.000250506 -0.000381380 -0.000108074 12 1 0.000021797 -0.000061559 0.000400041 13 1 0.000248986 0.000380806 -0.000109372 14 1 0.000020564 0.000059246 0.000400227 15 1 -0.000021436 0.000059258 0.000400576 16 1 -0.000250574 0.000380076 -0.000110721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833929 RMS 0.000305212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000991273 RMS 0.000248519 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.03701 0.00247 0.00747 0.00935 0.01301 Eigenvalues --- 0.01494 0.02540 0.02667 0.03229 0.03332 Eigenvalues --- 0.03975 0.04144 0.04424 0.05093 0.05419 Eigenvalues --- 0.05563 0.05567 0.05663 0.05893 0.06184 Eigenvalues --- 0.07067 0.07249 0.08248 0.11015 0.11047 Eigenvalues --- 0.12231 0.13665 0.18771 0.37754 0.37870 Eigenvalues --- 0.38203 0.38326 0.38583 0.38813 0.38822 Eigenvalues --- 0.38878 0.38884 0.38893 0.40951 0.46154 Eigenvalues --- 0.46438 0.54707 Eigenvectors required to have negative eigenvalues: R7 R2 D41 D34 D21 1 0.56702 -0.56689 0.12136 0.12131 -0.12128 D6 D38 D33 D18 D5 1 -0.12118 0.11925 0.11920 -0.11916 -0.11909 RFO step: Lambda0=3.035214441D-12 Lambda=-5.73756958D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00524703 RMS(Int)= 0.00000800 Iteration 2 RMS(Cart)= 0.00000811 RMS(Int)= 0.00000406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63287 0.00052 0.00000 0.00017 0.00017 2.63304 R2 4.13401 0.00099 0.00000 0.02900 0.02900 4.16302 R3 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 R4 2.05288 0.00040 0.00000 0.00102 0.00102 2.05391 R5 2.63290 0.00052 0.00000 0.00015 0.00015 2.63304 R6 2.06046 0.00051 0.00000 0.00150 0.00150 2.06197 R7 4.13400 0.00099 0.00000 0.02900 0.02900 4.16301 R8 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 R9 2.05288 0.00040 0.00000 0.00103 0.00103 2.05391 R10 2.63288 0.00052 0.00000 0.00016 0.00016 2.63304 R11 2.05288 0.00040 0.00000 0.00102 0.00102 2.05391 R12 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 R13 2.63290 0.00052 0.00000 0.00015 0.00015 2.63304 R14 2.06046 0.00051 0.00000 0.00150 0.00150 2.06197 R15 2.05288 0.00040 0.00000 0.00103 0.00103 2.05391 R16 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 A1 1.80908 0.00009 0.00000 -0.00220 -0.00219 1.80688 A2 2.08807 -0.00003 0.00000 0.00130 0.00130 2.08937 A3 2.07434 -0.00001 0.00000 0.00129 0.00128 2.07562 A4 1.77845 0.00013 0.00000 0.00087 0.00087 1.77932 A5 1.58569 -0.00010 0.00000 -0.00494 -0.00494 1.58075 A6 1.99622 -0.00003 0.00000 0.00060 0.00059 1.99681 A7 2.13090 0.00000 0.00000 0.00272 0.00272 2.13362 A8 2.04499 -0.00002 0.00000 -0.00049 -0.00049 2.04450 A9 2.04500 -0.00002 0.00000 -0.00049 -0.00050 2.04450 A10 1.80911 0.00009 0.00000 -0.00223 -0.00222 1.80689 A11 2.08799 -0.00003 0.00000 0.00137 0.00137 2.08936 A12 2.07439 -0.00001 0.00000 0.00125 0.00123 2.07562 A13 1.77859 0.00013 0.00000 0.00075 0.00075 1.77935 A14 1.58561 -0.00010 0.00000 -0.00487 -0.00487 1.58074 A15 1.99621 -0.00003 0.00000 0.00061 0.00060 1.99681 A16 1.80911 0.00009 0.00000 -0.00223 -0.00222 1.80689 A17 1.58564 -0.00009 0.00000 -0.00490 -0.00490 1.58075 A18 1.77849 0.00013 0.00000 0.00083 0.00083 1.77932 A19 2.07439 -0.00001 0.00000 0.00124 0.00123 2.07562 A20 2.08802 -0.00003 0.00000 0.00135 0.00134 2.08937 A21 1.99620 -0.00003 0.00000 0.00061 0.00061 1.99681 A22 2.13099 0.00000 0.00000 0.00264 0.00263 2.13362 A23 2.04494 -0.00002 0.00000 -0.00044 -0.00045 2.04450 A24 2.04494 -0.00002 0.00000 -0.00044 -0.00044 2.04450 A25 1.80914 0.00009 0.00000 -0.00226 -0.00225 1.80689 A26 1.58556 -0.00010 0.00000 -0.00483 -0.00483 1.58073 A27 1.77861 0.00013 0.00000 0.00073 0.00073 1.77935 A28 2.07445 -0.00001 0.00000 0.00119 0.00118 2.07562 A29 2.08795 -0.00003 0.00000 0.00142 0.00141 2.08936 A30 1.99619 -0.00003 0.00000 0.00063 0.00062 1.99681 D1 1.11648 -0.00019 0.00000 0.00294 0.00294 1.11943 D2 -1.64248 -0.00006 0.00000 -0.00205 -0.00205 -1.64453 D3 3.07955 0.00003 0.00000 0.00311 0.00311 3.08266 D4 0.32058 0.00016 0.00000 -0.00188 -0.00188 0.31870 D5 -0.60621 -0.00012 0.00000 0.00970 0.00970 -0.59651 D6 2.91801 0.00001 0.00000 0.00471 0.00471 2.92271 D7 -0.00050 0.00000 0.00000 0.00044 0.00044 -0.00007 D8 -2.09526 0.00003 0.00000 0.00095 0.00094 -2.09431 D9 2.17827 0.00006 0.00000 0.00138 0.00138 2.17964 D10 -2.17931 -0.00006 0.00000 -0.00046 -0.00046 -2.17977 D11 2.00912 -0.00004 0.00000 0.00005 0.00005 2.00917 D12 -0.00054 0.00000 0.00000 0.00048 0.00048 -0.00006 D13 2.09417 -0.00002 0.00000 0.00001 0.00001 2.09418 D14 -0.00059 0.00000 0.00000 0.00052 0.00052 -0.00007 D15 -2.01025 0.00004 0.00000 0.00095 0.00095 -2.00930 D16 -1.11609 0.00018 0.00000 -0.00328 -0.00328 -1.11937 D17 -3.07932 -0.00003 0.00000 -0.00331 -0.00331 -3.08263 D18 0.60654 0.00012 0.00000 -0.00998 -0.00998 0.59656 D19 1.64287 0.00006 0.00000 0.00171 0.00171 1.64459 D20 -0.32036 -0.00015 0.00000 0.00168 0.00168 -0.31867 D21 -2.91768 -0.00001 0.00000 -0.00499 -0.00499 -2.92267 D22 -0.00033 0.00000 0.00000 0.00028 0.00028 -0.00005 D23 2.09438 -0.00003 0.00000 -0.00019 -0.00019 2.09419 D24 -2.17912 -0.00006 0.00000 -0.00064 -0.00064 -2.17976 D25 2.17847 0.00006 0.00000 0.00119 0.00119 2.17966 D26 -2.01001 0.00004 0.00000 0.00072 0.00072 -2.00928 D27 -0.00032 0.00000 0.00000 0.00027 0.00027 -0.00005 D28 -2.09503 0.00003 0.00000 0.00074 0.00073 -2.09430 D29 -0.00032 0.00000 0.00000 0.00027 0.00027 -0.00005 D30 2.00936 -0.00004 0.00000 -0.00018 -0.00018 2.00918 D31 1.11629 -0.00018 0.00000 0.00312 0.00312 1.11941 D32 -1.64262 -0.00006 0.00000 -0.00192 -0.00192 -1.64454 D33 -0.60638 -0.00012 0.00000 0.00985 0.00986 -0.59653 D34 2.91789 0.00001 0.00000 0.00481 0.00482 2.92271 D35 3.07941 0.00003 0.00000 0.00324 0.00324 3.08265 D36 0.32051 0.00016 0.00000 -0.00180 -0.00181 0.31870 D37 -1.11590 0.00018 0.00000 -0.00346 -0.00346 -1.11935 D38 0.60672 0.00012 0.00000 -0.01015 -0.01015 0.59657 D39 -3.07915 -0.00003 0.00000 -0.00346 -0.00346 -3.08262 D40 1.64301 0.00006 0.00000 0.00158 0.00158 1.64460 D41 -2.91756 -0.00001 0.00000 -0.00511 -0.00511 -2.92267 D42 -0.32025 -0.00016 0.00000 0.00157 0.00158 -0.31867 Item Value Threshold Converged? Maximum Force 0.000991 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.016452 0.001800 NO RMS Displacement 0.005249 0.001200 NO Predicted change in Energy=-2.875832D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101221 -1.220355 0.176677 2 6 0 1.427380 -0.000345 -0.412055 3 6 0 1.101791 1.219849 0.176617 4 6 0 -1.101178 1.220343 0.176791 5 6 0 -1.427409 0.000329 -0.411895 6 6 0 -1.101752 -1.219865 0.176738 7 1 0 1.326030 -2.147344 -0.344641 8 1 0 1.613325 -0.000415 -1.487239 9 1 0 -1.613477 0.000397 -1.487059 10 1 0 -1.112538 -1.300155 1.260595 11 1 0 -1.327032 -2.146716 -0.344621 12 1 0 1.112052 -1.300576 1.260539 13 1 0 1.327016 2.146701 -0.344764 14 1 0 1.112701 1.300133 1.260473 15 1 0 -1.111889 1.300574 1.260653 16 1 0 -1.326046 2.147327 -0.344510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393344 0.000000 3 C 2.440204 1.393347 0.000000 4 C 3.287487 2.868871 2.202969 0.000000 5 C 2.868877 2.854789 2.868872 1.393345 0.000000 6 C 2.202973 2.868869 3.287523 2.440208 1.393347 7 H 1.087023 2.150446 3.414671 4.183843 3.492628 8 H 2.125822 1.091145 2.125824 3.409952 3.225280 9 H 3.409961 3.225282 3.409921 2.125821 1.091146 10 H 2.466166 3.307332 3.525433 2.743660 2.141874 11 H 2.650719 3.492598 4.183854 3.414670 2.150443 12 H 1.086880 2.141868 2.743635 3.525327 3.307303 13 H 3.414667 2.150444 1.087023 2.650714 3.492603 14 H 2.743648 2.141872 1.086880 2.466170 3.307334 15 H 3.525329 3.307299 2.466177 1.086880 2.141870 16 H 4.183843 3.492622 2.650694 1.087023 2.150445 6 7 8 9 10 6 C 0.000000 7 H 2.650694 0.000000 8 H 3.409915 2.448953 0.000000 9 H 2.125822 3.815574 3.226802 0.000000 10 H 1.086880 3.039922 4.082921 3.080905 0.000000 11 H 1.087023 2.653062 3.815479 2.448940 1.827401 12 H 2.466185 1.827404 3.080905 4.082932 2.224590 13 H 4.183856 4.294045 2.448945 3.815490 4.517678 14 H 3.525432 3.808805 3.080905 4.082926 3.422453 15 H 2.743645 4.517583 4.082925 3.080904 2.600729 16 H 3.414673 5.047544 3.815564 2.448948 3.808816 11 12 13 14 15 11 H 0.000000 12 H 3.040004 0.000000 13 H 5.047515 3.808795 0.000000 14 H 4.517676 2.600709 1.827401 0.000000 15 H 3.808806 3.422265 3.039992 2.224589 0.000000 16 H 4.294043 4.517581 2.653062 3.039933 1.827403 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 1.101449 -1.220133 0.176967 2 6 0 1.427370 -0.000059 -0.411765 3 6 0 1.101543 1.220071 0.176907 4 6 0 -1.101426 1.220136 0.177080 5 6 0 -1.427419 0.000058 -0.411605 6 6 0 -1.101524 -1.220073 0.177028 7 1 0 1.326439 -2.147077 -0.344351 8 1 0 1.613315 -0.000093 -1.486949 9 1 0 -1.613487 0.000089 -1.486769 10 1 0 -1.112294 -1.300364 1.260885 11 1 0 -1.326623 -2.146968 -0.344332 12 1 0 1.112296 -1.300351 1.260829 13 1 0 1.326588 2.146967 -0.344474 14 1 0 1.112437 1.300357 1.260763 15 1 0 -1.112152 1.300365 1.260943 16 1 0 -1.326474 2.147076 -0.344220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423651 3.5748025 2.2834854 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 225.2322041323 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= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_Opt+Freq_B3LYP_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000083 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) = -234.543091940 A.U. after 8 cycles NFock= 8 Conv=0.90D-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 0.000089202 0.000008067 -0.000013409 2 6 0.000129465 0.000000438 0.000015507 3 6 0.000089386 -0.000008915 -0.000012536 4 6 -0.000089119 -0.000007893 -0.000012535 5 6 -0.000128662 -0.000000996 0.000014451 6 6 -0.000089996 0.000009274 -0.000012100 7 1 0.000027173 0.000020002 0.000012772 8 1 -0.000007245 -0.000000060 0.000010293 9 1 0.000007220 0.000000017 0.000010441 10 1 -0.000013291 0.000002442 -0.000012733 11 1 -0.000026851 0.000019980 0.000012811 12 1 0.000013428 0.000002104 -0.000012895 13 1 0.000026765 -0.000019914 0.000012719 14 1 0.000013230 -0.000002368 -0.000012797 15 1 -0.000013559 -0.000002142 -0.000012754 16 1 -0.000027146 -0.000020036 0.000012767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129465 RMS 0.000039147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190848 RMS 0.000033487 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03701 0.00248 0.00747 0.00879 0.01301 Eigenvalues --- 0.01497 0.02540 0.02667 0.03221 0.03332 Eigenvalues --- 0.03975 0.04144 0.04424 0.05093 0.05419 Eigenvalues --- 0.05501 0.05567 0.05663 0.05891 0.06184 Eigenvalues --- 0.06853 0.07249 0.08017 0.11015 0.11047 Eigenvalues --- 0.12232 0.13665 0.18681 0.37754 0.37876 Eigenvalues --- 0.38203 0.38326 0.38583 0.38813 0.38829 Eigenvalues --- 0.38878 0.38884 0.38895 0.40950 0.46152 Eigenvalues --- 0.46438 0.54709 Eigenvectors required to have negative eigenvalues: R7 R2 D41 D34 D21 1 0.56697 -0.56693 0.12157 0.12150 -0.12148 D6 D38 D33 D18 D5 1 -0.12140 0.11951 0.11942 -0.11939 -0.11935 RFO step: Lambda0=1.548351725D-12 Lambda=-2.17569401D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122849 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R2 4.16302 0.00019 0.00000 0.00692 0.00692 4.16994 R3 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R4 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R5 2.63304 -0.00002 0.00000 -0.00022 -0.00022 2.63283 R6 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R7 4.16301 0.00019 0.00000 0.00693 0.00693 4.16993 R8 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R9 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R10 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R11 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R12 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R13 2.63304 -0.00002 0.00000 -0.00022 -0.00022 2.63283 R14 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R15 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R16 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 A1 1.80688 0.00003 0.00000 -0.00054 -0.00054 1.80634 A2 2.08937 -0.00001 0.00000 0.00022 0.00022 2.08958 A3 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A4 1.77932 0.00002 0.00000 0.00011 0.00011 1.77943 A5 1.58075 -0.00001 0.00000 -0.00109 -0.00109 1.57966 A6 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A7 2.13362 -0.00005 0.00000 0.00040 0.00040 2.13402 A8 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A9 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A10 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A11 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08959 A12 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A13 1.77935 0.00002 0.00000 0.00008 0.00008 1.77943 A14 1.58074 -0.00001 0.00000 -0.00107 -0.00107 1.57967 A15 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A16 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A17 1.58075 -0.00001 0.00000 -0.00108 -0.00108 1.57967 A18 1.77932 0.00002 0.00000 0.00011 0.00011 1.77943 A19 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A20 2.08937 -0.00001 0.00000 0.00022 0.00022 2.08959 A21 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A22 2.13362 -0.00005 0.00000 0.00039 0.00039 2.13402 A23 2.04450 0.00002 0.00000 0.00009 0.00009 2.04458 A24 2.04450 0.00002 0.00000 0.00009 0.00009 2.04458 A25 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A26 1.58073 -0.00001 0.00000 -0.00107 -0.00107 1.57967 A27 1.77935 0.00002 0.00000 0.00008 0.00008 1.77943 A28 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A29 2.08936 -0.00001 0.00000 0.00023 0.00023 2.08959 A30 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 D1 1.11943 -0.00003 0.00000 0.00090 0.00090 1.12033 D2 -1.64453 -0.00001 0.00000 -0.00080 -0.00080 -1.64533 D3 3.08266 0.00001 0.00000 0.00076 0.00076 3.08342 D4 0.31870 0.00003 0.00000 -0.00094 -0.00094 0.31776 D5 -0.59651 -0.00003 0.00000 0.00243 0.00243 -0.59408 D6 2.92271 -0.00001 0.00000 0.00073 0.00073 2.92344 D7 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D8 -2.09431 0.00001 0.00000 0.00019 0.00019 -2.09412 D9 2.17964 0.00000 0.00000 0.00012 0.00012 2.17977 D10 -2.17977 0.00000 0.00000 0.00001 0.00001 -2.17976 D11 2.00917 0.00000 0.00000 0.00013 0.00013 2.00930 D12 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00000 D13 2.09418 -0.00001 0.00000 -0.00005 -0.00004 2.09413 D14 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D15 -2.00930 0.00000 0.00000 0.00001 0.00001 -2.00929 D16 -1.11937 0.00003 0.00000 -0.00096 -0.00096 -1.12033 D17 -3.08263 -0.00001 0.00000 -0.00079 -0.00079 -3.08342 D18 0.59656 0.00003 0.00000 -0.00248 -0.00248 0.59408 D19 1.64459 0.00001 0.00000 0.00074 0.00074 1.64533 D20 -0.31867 -0.00003 0.00000 0.00092 0.00092 -0.31776 D21 -2.92267 0.00001 0.00000 -0.00078 -0.00078 -2.92345 D22 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00000 D23 2.09419 -0.00001 0.00000 -0.00006 -0.00006 2.09413 D24 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D25 2.17966 0.00000 0.00000 0.00011 0.00011 2.17977 D26 -2.00928 0.00000 0.00000 -0.00001 -0.00001 -2.00929 D27 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D28 -2.09430 0.00001 0.00000 0.00017 0.00017 -2.09413 D29 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00000 D30 2.00918 0.00000 0.00000 0.00012 0.00012 2.00930 D31 1.11941 -0.00003 0.00000 0.00092 0.00092 1.12033 D32 -1.64454 -0.00001 0.00000 -0.00079 -0.00079 -1.64533 D33 -0.59653 -0.00003 0.00000 0.00245 0.00245 -0.59408 D34 2.92271 -0.00001 0.00000 0.00074 0.00074 2.92344 D35 3.08265 0.00001 0.00000 0.00077 0.00077 3.08342 D36 0.31870 0.00003 0.00000 -0.00094 -0.00094 0.31776 D37 -1.11935 0.00003 0.00000 -0.00098 -0.00098 -1.12034 D38 0.59657 0.00003 0.00000 -0.00249 -0.00249 0.59408 D39 -3.08262 -0.00001 0.00000 -0.00080 -0.00080 -3.08342 D40 1.64460 0.00001 0.00000 0.00073 0.00073 1.64533 D41 -2.92267 0.00001 0.00000 -0.00078 -0.00078 -2.92345 D42 -0.31867 -0.00003 0.00000 0.00091 0.00091 -0.31776 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003653 0.001800 NO RMS Displacement 0.001229 0.001200 NO Predicted change in Energy=-1.087846D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103054 -1.220402 0.176626 2 6 0 1.428444 -0.000339 -0.412158 3 6 0 1.103620 1.219874 0.176626 4 6 0 -1.103014 1.220387 0.176744 5 6 0 -1.428468 0.000323 -0.412002 6 6 0 -1.103581 -1.219888 0.176751 7 1 0 1.327949 -2.147378 -0.344606 8 1 0 1.614870 -0.000382 -1.487251 9 1 0 -1.615010 0.000363 -1.487075 10 1 0 -1.113178 -1.299961 1.260606 11 1 0 -1.328965 -2.146762 -0.344452 12 1 0 1.112736 -1.300484 1.260480 13 1 0 1.328947 2.146746 -0.344604 14 1 0 1.113336 1.299950 1.260480 15 1 0 -1.112577 1.300472 1.260599 16 1 0 -1.327966 2.147362 -0.344466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440276 1.393233 0.000000 4 C 3.290013 2.871456 2.206634 0.000000 5 C 2.871455 2.856913 2.871455 1.393233 0.000000 6 C 2.206635 2.871457 3.290011 2.440275 1.393233 7 H 1.086989 2.150450 3.414731 4.186075 3.494996 8 H 2.125768 1.091137 2.125768 3.412631 3.227703 9 H 3.412630 3.227702 3.412632 2.125768 1.091137 10 H 2.468406 3.308625 3.526865 2.743541 2.141907 11 H 2.654126 3.494999 4.186075 3.414731 2.150451 12 H 1.086852 2.141907 2.743542 3.526871 3.308627 13 H 3.414731 2.150450 1.086989 2.654125 3.494998 14 H 2.743541 2.141907 1.086852 2.468405 3.308624 15 H 3.526871 3.308627 2.468405 1.086852 2.141907 16 H 4.186075 3.494996 2.654125 1.086989 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654126 0.000000 8 H 3.412634 2.448990 0.000000 9 H 2.125768 3.818250 3.229880 0.000000 10 H 1.086852 3.042026 4.084345 3.080979 0.000000 11 H 1.086989 2.656914 3.818259 2.448991 1.827525 12 H 2.468405 1.827525 3.080979 4.084343 2.225913 13 H 4.186075 4.294124 2.448990 3.818256 4.518901 14 H 3.526865 3.808731 3.080979 4.084343 3.422996 15 H 2.743542 4.518907 4.084344 3.080979 2.600433 16 H 3.414731 5.049621 3.818252 2.448990 3.808730 11 12 13 14 15 11 H 0.000000 12 H 3.042022 0.000000 13 H 5.049624 3.808731 0.000000 14 H 4.518901 2.600434 1.827525 0.000000 15 H 3.808731 3.423008 3.042022 2.225913 0.000000 16 H 4.294124 4.518906 2.656913 3.042025 1.827525 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 1.103329 -1.220136 0.176947 2 6 0 1.428434 0.000002 -0.411837 3 6 0 1.103324 1.220139 0.176947 4 6 0 -1.103310 1.220137 0.177065 5 6 0 -1.428478 -0.000003 -0.411681 6 6 0 -1.103306 -1.220139 0.177072 7 1 0 1.328441 -2.147060 -0.344285 8 1 0 1.614860 0.000003 -1.486930 9 1 0 -1.615021 -0.000007 -1.486754 10 1 0 -1.112884 -1.300214 1.260927 11 1 0 -1.328473 -2.147065 -0.344131 12 1 0 1.113029 -1.300216 1.260801 13 1 0 1.328435 2.147064 -0.344283 14 1 0 1.113022 1.300218 1.260801 15 1 0 -1.112891 1.300219 1.260920 16 1 0 -1.328478 2.147059 -0.344145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421885 3.5671201 2.2803279 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 225.1458753380 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= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_Opt+Freq_B3LYP_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000019 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) = -234.543093071 A.U. after 7 cycles NFock= 7 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 0.000004269 -0.000000998 0.000002205 2 6 0.000007280 -0.000000157 -0.000007569 3 6 0.000004277 0.000001043 0.000002267 4 6 -0.000004190 0.000001164 0.000002166 5 6 -0.000007339 -0.000000139 -0.000007442 6 6 -0.000004287 -0.000001059 0.000002152 7 1 -0.000000146 0.000006021 0.000002926 8 1 -0.000001517 0.000000018 0.000008516 9 1 0.000001520 0.000000006 0.000008511 10 1 -0.000001492 0.000000542 -0.000005611 11 1 0.000000216 0.000006019 0.000002868 12 1 0.000001443 0.000000587 -0.000005600 13 1 -0.000000163 -0.000005966 0.000002867 14 1 0.000001467 -0.000000556 -0.000005564 15 1 -0.000001481 -0.000000557 -0.000005576 16 1 0.000000142 -0.000005967 0.000002883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008516 RMS 0.000004024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008650 RMS 0.000002970 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03701 0.00248 0.00747 0.00885 0.01301 Eigenvalues --- 0.01497 0.02540 0.02667 0.03221 0.03332 Eigenvalues --- 0.03975 0.04144 0.04424 0.05093 0.05419 Eigenvalues --- 0.05506 0.05567 0.05663 0.05891 0.06184 Eigenvalues --- 0.06880 0.07249 0.08036 0.11015 0.11047 Eigenvalues --- 0.12232 0.13665 0.18688 0.37754 0.37866 Eigenvalues --- 0.38203 0.38326 0.38583 0.38813 0.38813 Eigenvalues --- 0.38878 0.38884 0.38887 0.40950 0.46152 Eigenvalues --- 0.46438 0.54688 Eigenvectors required to have negative eigenvalues: R7 R2 D41 D34 D21 1 0.56694 -0.56693 0.12162 0.12154 -0.12152 D6 D38 D33 D18 D5 1 -0.12144 0.11957 0.11946 -0.11943 -0.11941 RFO step: Lambda0=9.318934513D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005128 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 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16994 0.00001 0.00000 0.00029 0.00029 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R7 4.16993 0.00001 0.00000 0.00029 0.00029 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77943 A5 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A6 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A7 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A14 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A15 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.13402 0.00000 0.00000 0.00000 0.00000 2.13402 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 D1 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D2 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D3 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D4 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D5 -0.59408 0.00000 0.00000 0.00010 0.00010 -0.59398 D6 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09412 0.00000 0.00000 0.00000 0.00000 -2.09412 D9 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D17 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D18 0.59408 0.00000 0.00000 -0.00010 -0.00010 0.59398 D19 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D20 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D21 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D24 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D25 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 D26 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09412 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00930 0.00000 0.00000 0.00001 0.00001 2.00930 D31 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D32 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D33 -0.59408 0.00000 0.00000 0.00010 0.00010 -0.59398 D34 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D35 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D36 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D37 -1.12034 0.00000 0.00000 -0.00004 -0.00004 -1.12038 D38 0.59408 0.00000 0.00000 -0.00009 -0.00009 0.59398 D39 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D40 1.64533 0.00000 0.00000 0.00003 0.00003 1.64535 D41 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D42 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000145 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-2.614687D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4956 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7244 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9392 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9538 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5081 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2701 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1459 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1459 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4956 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7244 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9392 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9538 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5082 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.426 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4956 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5082 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9537 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9392 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7244 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.426 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2701 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1459 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1459 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4955 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5082 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9537 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9392 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7244 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1901 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2705 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6667 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2061 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0384 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.501 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9845 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8915 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8911 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1242 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0002 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.985 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0003 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1237 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1903 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6669 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0382 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2703 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2062 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5011 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0002 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.985 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8911 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8915 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1237 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0002 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9846 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0002 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1242 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1903 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2704 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0383 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.501 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6668 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2061 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1905 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0381 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6669 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2702 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5012 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2063 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103054 -1.220402 0.176626 2 6 0 1.428444 -0.000339 -0.412158 3 6 0 1.103620 1.219874 0.176626 4 6 0 -1.103014 1.220387 0.176744 5 6 0 -1.428468 0.000323 -0.412002 6 6 0 -1.103581 -1.219888 0.176751 7 1 0 1.327949 -2.147378 -0.344606 8 1 0 1.614870 -0.000382 -1.487251 9 1 0 -1.615010 0.000363 -1.487075 10 1 0 -1.113178 -1.299961 1.260606 11 1 0 -1.328965 -2.146762 -0.344452 12 1 0 1.112736 -1.300484 1.260480 13 1 0 1.328947 2.146746 -0.344604 14 1 0 1.113336 1.299950 1.260480 15 1 0 -1.112577 1.300472 1.260599 16 1 0 -1.327966 2.147362 -0.344466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440276 1.393233 0.000000 4 C 3.290013 2.871456 2.206634 0.000000 5 C 2.871455 2.856913 2.871455 1.393233 0.000000 6 C 2.206635 2.871457 3.290011 2.440275 1.393233 7 H 1.086989 2.150450 3.414731 4.186075 3.494996 8 H 2.125768 1.091137 2.125768 3.412631 3.227703 9 H 3.412630 3.227702 3.412632 2.125768 1.091137 10 H 2.468406 3.308625 3.526865 2.743541 2.141907 11 H 2.654126 3.494999 4.186075 3.414731 2.150451 12 H 1.086852 2.141907 2.743542 3.526871 3.308627 13 H 3.414731 2.150450 1.086989 2.654125 3.494998 14 H 2.743541 2.141907 1.086852 2.468405 3.308624 15 H 3.526871 3.308627 2.468405 1.086852 2.141907 16 H 4.186075 3.494996 2.654125 1.086989 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654126 0.000000 8 H 3.412634 2.448990 0.000000 9 H 2.125768 3.818250 3.229880 0.000000 10 H 1.086852 3.042026 4.084345 3.080979 0.000000 11 H 1.086989 2.656914 3.818259 2.448991 1.827525 12 H 2.468405 1.827525 3.080979 4.084343 2.225913 13 H 4.186075 4.294124 2.448990 3.818256 4.518901 14 H 3.526865 3.808731 3.080979 4.084343 3.422996 15 H 2.743542 4.518907 4.084344 3.080979 2.600433 16 H 3.414731 5.049621 3.818252 2.448990 3.808730 11 12 13 14 15 11 H 0.000000 12 H 3.042022 0.000000 13 H 5.049624 3.808731 0.000000 14 H 4.518901 2.600434 1.827525 0.000000 15 H 3.808731 3.423008 3.042022 2.225913 0.000000 16 H 4.294124 4.518906 2.656913 3.042025 1.827525 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 1.103329 -1.220136 0.176947 2 6 0 1.428434 0.000002 -0.411837 3 6 0 1.103324 1.220139 0.176947 4 6 0 -1.103310 1.220137 0.177065 5 6 0 -1.428478 -0.000003 -0.411681 6 6 0 -1.103306 -1.220139 0.177072 7 1 0 1.328441 -2.147060 -0.344285 8 1 0 1.614860 0.000003 -1.486930 9 1 0 -1.615021 -0.000007 -1.486754 10 1 0 -1.112884 -1.300214 1.260927 11 1 0 -1.328473 -2.147065 -0.344131 12 1 0 1.113029 -1.300216 1.260801 13 1 0 1.328435 2.147064 -0.344283 14 1 0 1.113022 1.300218 1.260801 15 1 0 -1.112891 1.300219 1.260920 16 1 0 -1.328478 2.147059 -0.344145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421885 3.5671201 2.2803279 ********************************************************************** 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 -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53249 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06408 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50914 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092617 0.566544 -0.042818 -0.021191 -0.023315 0.107708 2 C 0.566544 4.723793 0.566544 -0.023315 -0.041569 -0.023315 3 C -0.042818 0.566544 5.092617 0.107708 -0.023315 -0.021190 4 C -0.021191 -0.023315 0.107708 5.092618 0.566544 -0.042818 5 C -0.023315 -0.041569 -0.023315 0.566544 4.723793 0.566544 6 C 0.107708 -0.023315 -0.021190 -0.042818 0.566544 5.092616 7 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013111 -0.001341 0.001183 -0.008936 -0.035404 0.370465 11 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001182 -0.001341 -0.013111 13 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001183 15 H 0.001182 -0.001341 -0.013111 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013111 -0.007183 0.370465 2 C -0.025869 0.377111 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001183 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001182 5 C 0.000374 -0.001128 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007183 0.000339 -0.054237 0.370465 0.364835 -0.013111 7 H 0.567530 -0.007039 0.000054 0.000861 -0.001471 -0.041537 8 H -0.007039 0.617640 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617640 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575632 -0.041537 -0.003861 11 H -0.001471 0.000054 -0.007039 -0.041537 0.567530 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575631 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001182 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000374 3 C 0.364835 0.370465 -0.013111 -0.007183 4 C -0.007183 -0.013111 0.370465 0.364835 5 C 0.000374 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001183 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567530 -0.041537 0.000861 -0.001471 14 H -0.041537 0.575632 -0.003861 0.000861 15 H 0.000861 -0.003861 0.575631 -0.041537 16 H -0.001471 0.000861 -0.041537 0.567530 Mulliken charges: 1 1 C -0.338319 2 C -0.020186 3 C -0.338319 4 C -0.338320 5 C -0.020186 6 C -0.338319 7 H 0.144298 8 H 0.117059 9 H 0.117059 10 H 0.145584 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145585 15 H 0.145585 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048436 2 C 0.096873 3 C -0.048437 4 C -0.048437 5 C 0.096873 6 C -0.048436 Electronic spatial extent (au): = 605.5379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4844 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= 0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5962 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= 0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= 0.0000 ZZZ= 1.2143 XYY= -0.0001 XXY= 0.0000 XXZ= -2.5297 XZZ= 0.0003 YZZ= 0.0000 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1349 YYYY= -319.1243 ZZZZ= -94.8291 XXXY= 0.0000 XXXZ= 0.0109 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.0078 ZZZY= 0.0002 XXYY= -119.4766 XXZZ= -79.0153 YYZZ= -70.2661 XXYZ= 0.0001 YYXZ= 0.0027 ZZXY= 0.0000 N-N= 2.251458753380D+02 E-N=-9.924391422886D+02 KE= 2.321693676795D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FTS|RB3LYP|6-31G(d)|C6H10|JL8913|11-Feb -2016|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivi ty||Opt + Freq of TS boat at B3LYP/6-31G using TS Berry||0,1|C,1.10305 41523,-1.2204016067,0.1766258754|C,1.4284443152,-0.0003391227,-0.41215 80081|C,1.1036199133,1.2198738883,0.1766260096|C,-1.1030143969,1.22038 69861,0.1767438844|C,-1.4284681579,0.0003231509,-0.4120017107|C,-1.103 5806047,-1.219888263,0.1767507893|H,1.3279491051,-2.1473776108,-0.3446 062064|H,1.6148698327,-0.0003823275,-1.487251296|H,-1.6150103726,0.000 3633688,-1.4870747997|H,-1.1131778158,-1.2999610664,1.2606063724|H,-1. 3289650583,-2.1467617627,-0.344452013|H,1.112735612,-1.3004837194,1.26 04799767|H,1.3289469972,2.1467459048,-0.344604251|H,1.1133360257,1.299 9500224,1.2604802447|H,-1.1125772106,1.3004717788,1.2605988492|H,-1.32 79660669,2.1473616593,-0.344465937||Version=EM64W-G09RevD.01|State=1-A |HF=-234.5430931|RMSD=5.321e-009|RMSF=4.024e-006|Dipole=0.0000005,-0.0 000014,0.0241239|Quadrupole=-3.4171548,1.7245354,1.6926194,0.0011966,0 .0002794,-0.0000004|PG=C01 [X(C6H10)]||@ I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN Job cpu time: 0 days 0 hours 1 minutes 56.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 11 14:13:49 2016. 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: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_Opt+Freq_B3LYP_6-31G.chk" --------------------------------------------------- Opt + Freq of TS boat at B3LYP/6-31G using TS Berry --------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1030541523,-1.2204016067,0.1766258754 C,0,1.4284443152,-0.0003391227,-0.4121580081 C,0,1.1036199133,1.2198738883,0.1766260096 C,0,-1.1030143969,1.2203869861,0.1767438844 C,0,-1.4284681579,0.0003231509,-0.4120017107 C,0,-1.1035806047,-1.219888263,0.1767507893 H,0,1.3279491051,-2.1473776108,-0.3446062064 H,0,1.6148698327,-0.0003823275,-1.487251296 H,0,-1.6150103726,0.0003633688,-1.4870747997 H,0,-1.1131778158,-1.2999610664,1.2606063724 H,0,-1.3289650583,-2.1467617627,-0.344452013 H,0,1.112735612,-1.3004837194,1.2604799767 H,0,1.3289469972,2.1467459048,-0.344604251 H,0,1.1133360257,1.2999500224,1.2604802447 H,0,-1.1125772106,1.3004717788,1.2605988492 H,0,-1.3279660669,2.1473616593,-0.344465937 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2066 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2066 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4956 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7244 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9392 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9538 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5081 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.426 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2701 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1459 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1459 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4956 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7244 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9392 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9538 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5082 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.426 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4956 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5082 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9537 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9392 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7244 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.426 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2701 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1459 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1459 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4955 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5082 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9537 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9392 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7244 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.426 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1901 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2705 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6667 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2061 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0384 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.501 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0002 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9845 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8915 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8911 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1242 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0002 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.985 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0003 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1237 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.1903 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.6669 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.0382 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.2703 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.2062 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.5011 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0002 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.985 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.8911 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.8915 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.1237 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0002 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.9846 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0002 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.1242 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.1903 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.2704 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.0383 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.501 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.6668 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.2061 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.1905 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.0381 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.6669 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.2702 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.5012 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.2063 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103054 -1.220402 0.176626 2 6 0 1.428444 -0.000339 -0.412158 3 6 0 1.103620 1.219874 0.176626 4 6 0 -1.103014 1.220387 0.176744 5 6 0 -1.428468 0.000323 -0.412002 6 6 0 -1.103581 -1.219888 0.176751 7 1 0 1.327949 -2.147378 -0.344606 8 1 0 1.614870 -0.000382 -1.487251 9 1 0 -1.615010 0.000363 -1.487075 10 1 0 -1.113178 -1.299961 1.260606 11 1 0 -1.328965 -2.146762 -0.344452 12 1 0 1.112736 -1.300484 1.260480 13 1 0 1.328947 2.146746 -0.344604 14 1 0 1.113336 1.299950 1.260480 15 1 0 -1.112577 1.300472 1.260599 16 1 0 -1.327966 2.147362 -0.344466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440276 1.393233 0.000000 4 C 3.290013 2.871456 2.206634 0.000000 5 C 2.871455 2.856913 2.871455 1.393233 0.000000 6 C 2.206635 2.871457 3.290011 2.440275 1.393233 7 H 1.086989 2.150450 3.414731 4.186075 3.494996 8 H 2.125768 1.091137 2.125768 3.412631 3.227703 9 H 3.412630 3.227702 3.412632 2.125768 1.091137 10 H 2.468406 3.308625 3.526865 2.743541 2.141907 11 H 2.654126 3.494999 4.186075 3.414731 2.150451 12 H 1.086852 2.141907 2.743542 3.526871 3.308627 13 H 3.414731 2.150450 1.086989 2.654125 3.494998 14 H 2.743541 2.141907 1.086852 2.468405 3.308624 15 H 3.526871 3.308627 2.468405 1.086852 2.141907 16 H 4.186075 3.494996 2.654125 1.086989 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654126 0.000000 8 H 3.412634 2.448990 0.000000 9 H 2.125768 3.818250 3.229880 0.000000 10 H 1.086852 3.042026 4.084345 3.080979 0.000000 11 H 1.086989 2.656914 3.818259 2.448991 1.827525 12 H 2.468405 1.827525 3.080979 4.084343 2.225913 13 H 4.186075 4.294124 2.448990 3.818256 4.518901 14 H 3.526865 3.808731 3.080979 4.084343 3.422996 15 H 2.743542 4.518907 4.084344 3.080979 2.600433 16 H 3.414731 5.049621 3.818252 2.448990 3.808730 11 12 13 14 15 11 H 0.000000 12 H 3.042022 0.000000 13 H 5.049624 3.808731 0.000000 14 H 4.518901 2.600434 1.827525 0.000000 15 H 3.808731 3.423008 3.042022 2.225913 0.000000 16 H 4.294124 4.518906 2.656913 3.042025 1.827525 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 1.103329 -1.220136 0.176947 2 6 0 1.428434 0.000002 -0.411837 3 6 0 1.103324 1.220139 0.176947 4 6 0 -1.103310 1.220137 0.177065 5 6 0 -1.428478 -0.000003 -0.411681 6 6 0 -1.103306 -1.220139 0.177072 7 1 0 1.328441 -2.147060 -0.344285 8 1 0 1.614860 0.000003 -1.486930 9 1 0 -1.615021 -0.000007 -1.486754 10 1 0 -1.112884 -1.300214 1.260927 11 1 0 -1.328473 -2.147065 -0.344131 12 1 0 1.113029 -1.300216 1.260801 13 1 0 1.328435 2.147064 -0.344283 14 1 0 1.113022 1.300218 1.260801 15 1 0 -1.112891 1.300219 1.260920 16 1 0 -1.328478 2.147059 -0.344145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421885 3.5671201 2.2803279 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 225.1458753380 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= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci_Opt+Freq_B3LYP_6-31G.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) = -234.543093071 A.U. after 1 cycles NFock= 1 Conv=0.75D-08 -V/T= 2.0102 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=19573683. 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= 1.11D+02 8.40D+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= 1.35D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.28D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 265 with 51 vectors. Isotropic polarizability for W= 0.000000 69.67 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 -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53249 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06408 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50914 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092618 0.566544 -0.042818 -0.021191 -0.023315 0.107708 2 C 0.566544 4.723793 0.566544 -0.023315 -0.041569 -0.023315 3 C -0.042818 0.566544 5.092616 0.107708 -0.023315 -0.021190 4 C -0.021191 -0.023315 0.107708 5.092616 0.566544 -0.042818 5 C -0.023315 -0.041569 -0.023315 0.566544 4.723793 0.566544 6 C 0.107708 -0.023315 -0.021190 -0.042818 0.566544 5.092618 7 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013111 -0.001341 0.001183 -0.008936 -0.035404 0.370465 11 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001182 -0.001341 -0.013111 13 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001183 15 H 0.001182 -0.001341 -0.013111 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013111 -0.007183 0.370465 2 C -0.025869 0.377111 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001183 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001182 5 C 0.000374 -0.001128 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007183 0.000339 -0.054237 0.370465 0.364835 -0.013111 7 H 0.567530 -0.007039 0.000054 0.000861 -0.001471 -0.041537 8 H -0.007039 0.617640 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617640 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575631 -0.041537 -0.003861 11 H -0.001471 0.000054 -0.007039 -0.041537 0.567530 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575631 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001182 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000374 3 C 0.364835 0.370465 -0.013111 -0.007183 4 C -0.007183 -0.013111 0.370465 0.364835 5 C 0.000374 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001183 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567530 -0.041537 0.000861 -0.001471 14 H -0.041537 0.575632 -0.003861 0.000861 15 H 0.000861 -0.003861 0.575631 -0.041537 16 H -0.001471 0.000861 -0.041537 0.567530 Mulliken charges: 1 1 C -0.338320 2 C -0.020186 3 C -0.338318 4 C -0.338319 5 C -0.020186 6 C -0.338320 7 H 0.144298 8 H 0.117059 9 H 0.117059 10 H 0.145585 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145584 15 H 0.145585 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048437 2 C 0.096873 3 C -0.048436 4 C -0.048436 5 C 0.096873 6 C -0.048437 APT charges: 1 1 C 0.081455 2 C -0.122098 3 C 0.081457 4 C 0.081456 5 C -0.122097 6 C 0.081455 7 H -0.008568 8 H 0.004152 9 H 0.004152 10 H -0.013915 11 H -0.008568 12 H -0.013915 13 H -0.008569 14 H -0.013915 15 H -0.013915 16 H -0.008569 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058972 2 C -0.117946 3 C 0.058974 4 C 0.058973 5 C -0.117946 6 C 0.058973 Electronic spatial extent (au): = 605.5379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4844 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= 0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5962 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= 0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= 0.0000 ZZZ= 1.2143 XYY= -0.0001 XXY= 0.0000 XXZ= -2.5297 XZZ= 0.0003 YZZ= 0.0000 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1349 YYYY= -319.1243 ZZZZ= -94.8291 XXXY= 0.0000 XXXZ= 0.0109 YYYX= 0.0000 YYYZ= 0.0002 ZZZX= 0.0078 ZZZY= 0.0002 XXYY= -119.4766 XXZZ= -79.0153 YYZZ= -70.2661 XXYZ= 0.0001 YYXZ= 0.0027 ZZXY= 0.0000 N-N= 2.251458753380D+02 E-N=-9.924391420819D+02 KE= 2.321693676696D+02 Exact polarizability: 72.802 0.000 80.965 -0.001 0.000 55.245 Approx polarizability: 124.886 0.000 140.154 -0.002 0.000 81.667 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 --- -530.3620 -8.4006 0.0005 0.0005 0.0006 15.4613 Low frequencies --- 17.6119 135.6114 261.7007 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5752534 1.2073884 0.5198257 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 -- -530.3620 135.5555 261.7007 Red. masses -- 9.1577 2.2437 6.7701 Frc consts -- 1.5177 0.0243 0.2732 IR Inten -- 0.3357 0.0000 0.2875 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 -0.01 -0.01 0.04 0.16 0.35 -0.01 0.01 2 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.14 0.00 -0.03 3 6 -0.43 0.03 0.01 0.01 0.04 -0.16 0.35 0.01 0.01 4 6 0.43 0.03 0.01 0.01 -0.04 0.16 -0.35 0.01 0.01 5 6 0.00 -0.06 0.00 0.00 0.04 0.00 -0.14 0.00 -0.03 6 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 -0.35 -0.01 0.01 7 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 -0.02 0.00 0.00 -0.19 0.00 0.20 0.00 -0.01 9 1 0.00 -0.02 0.00 0.00 0.19 0.00 -0.20 0.00 -0.01 10 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 -0.14 0.02 0.01 11 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 0.14 0.02 0.01 13 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 0.28 0.02 0.01 14 1 0.15 0.03 0.02 0.11 0.22 -0.17 0.14 -0.02 0.01 15 1 -0.15 0.03 0.02 0.11 -0.22 0.17 -0.14 -0.02 0.01 16 1 0.20 -0.01 0.02 -0.04 0.04 0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 339.3042 384.8875 401.5916 Red. masses -- 4.4914 2.0935 1.7250 Frc consts -- 0.3047 0.1827 0.1639 IR Inten -- 0.0000 6.2892 1.9969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.05 0.07 0.00 0.09 0.01 -0.09 -0.03 2 6 0.00 0.13 0.00 -0.15 0.00 -0.01 -0.03 0.00 0.12 3 6 0.21 0.16 0.05 0.07 0.00 0.09 0.01 0.09 -0.03 4 6 0.21 -0.16 -0.05 0.07 0.00 -0.09 0.01 -0.09 0.03 5 6 0.00 -0.13 0.00 -0.15 0.00 0.01 -0.03 0.00 -0.12 6 6 -0.21 -0.16 0.05 0.07 0.00 -0.09 0.01 0.09 0.03 7 1 -0.24 0.15 -0.04 0.02 0.00 0.08 -0.02 0.04 -0.28 8 1 0.00 0.17 0.00 -0.53 0.00 -0.08 -0.11 0.00 0.10 9 1 0.00 -0.17 0.00 -0.53 0.00 0.08 -0.11 0.00 -0.10 10 1 -0.21 -0.16 0.05 0.25 -0.05 -0.09 0.08 0.37 0.05 11 1 -0.24 -0.15 0.04 0.02 0.00 -0.08 -0.02 -0.04 0.28 12 1 -0.21 0.16 -0.05 0.25 0.05 0.09 0.08 -0.37 -0.05 13 1 0.24 0.15 0.04 0.02 0.00 0.08 -0.02 -0.04 -0.28 14 1 0.21 0.16 0.05 0.25 -0.05 0.09 0.08 0.37 -0.05 15 1 0.21 -0.16 -0.05 0.25 0.05 -0.09 0.08 -0.37 0.05 16 1 0.24 -0.15 -0.04 0.02 0.00 -0.08 -0.02 0.04 0.28 7 8 9 A A A Frequencies -- 403.9638 437.1308 747.4729 Red. masses -- 2.0927 1.8402 1.4066 Frc consts -- 0.2012 0.2072 0.4630 IR Inten -- 0.1505 0.0655 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.05 -0.03 0.09 0.02 0.00 0.03 0.01 2 6 0.16 0.00 0.12 0.11 0.00 -0.08 0.13 0.00 0.00 3 6 -0.04 0.04 -0.05 -0.03 -0.09 0.02 0.00 -0.03 0.01 4 6 0.04 0.04 -0.05 0.03 -0.09 0.02 0.00 -0.03 0.01 5 6 -0.16 0.00 0.12 -0.11 0.00 -0.08 -0.13 0.00 0.00 6 6 0.04 -0.04 -0.05 0.03 0.09 0.02 0.00 0.03 0.01 7 1 0.07 0.02 -0.12 0.01 -0.03 0.25 -0.38 0.02 -0.13 8 1 0.49 0.00 0.17 0.30 0.00 -0.05 -0.23 0.00 -0.06 9 1 -0.49 0.00 0.17 -0.30 0.00 -0.05 0.23 0.00 -0.06 10 1 0.17 -0.19 -0.06 0.11 0.32 0.04 -0.22 -0.08 0.01 11 1 -0.07 0.02 -0.12 -0.01 -0.03 0.25 0.38 0.02 -0.13 12 1 -0.17 -0.19 -0.06 -0.11 0.32 0.04 0.22 -0.08 0.01 13 1 0.07 -0.02 -0.12 0.01 0.03 0.25 -0.38 -0.02 -0.13 14 1 -0.17 0.19 -0.06 -0.11 -0.32 0.04 0.22 0.08 0.01 15 1 0.17 0.19 -0.06 0.11 -0.32 0.04 -0.22 0.08 0.01 16 1 -0.07 -0.02 -0.12 -0.01 0.03 0.25 0.38 -0.02 -0.13 10 11 12 A A A Frequencies -- 769.4257 783.1773 831.6871 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5062 0.3999 0.4469 IR Inten -- 39.6892 1.6999 23.3338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 2 6 0.13 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 4 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 5 6 0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 7 1 -0.39 -0.01 -0.06 0.28 -0.07 0.19 -0.38 -0.06 -0.02 8 1 -0.35 0.00 -0.08 0.00 0.06 0.00 0.00 -0.07 0.00 9 1 -0.35 0.00 0.08 0.00 0.06 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 -0.02 0.30 0.19 -0.03 0.30 0.05 -0.02 11 1 -0.39 0.01 0.06 -0.28 -0.07 0.19 0.38 -0.06 -0.02 12 1 0.14 -0.03 0.02 -0.30 0.19 -0.03 -0.30 0.05 -0.02 13 1 -0.39 0.01 -0.06 -0.28 -0.07 -0.19 0.38 -0.06 0.02 14 1 0.14 0.03 0.02 0.30 0.19 0.03 0.30 0.05 0.02 15 1 0.14 -0.03 -0.02 -0.30 0.19 0.03 -0.30 0.05 0.02 16 1 -0.39 -0.01 0.06 0.28 -0.07 -0.19 -0.38 -0.06 0.02 13 14 15 A A A Frequencies -- 864.9010 960.6720 981.9002 Red. masses -- 1.1888 1.0636 1.2357 Frc consts -- 0.5239 0.5783 0.7019 IR Inten -- 0.0000 0.0000 2.4285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.06 -0.01 0.01 0.03 -0.04 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.08 0.00 0.01 3 6 0.00 0.02 -0.06 0.01 0.01 -0.03 -0.04 0.02 -0.01 4 6 0.00 -0.02 0.06 0.01 -0.01 0.03 0.04 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 0.00 0.01 6 6 0.00 -0.02 -0.06 -0.01 -0.01 -0.03 0.04 -0.02 -0.01 7 1 -0.30 0.08 -0.17 0.20 0.17 -0.16 0.35 0.02 0.07 8 1 0.00 -0.11 0.00 0.00 -0.22 0.00 -0.27 0.00 -0.06 9 1 0.00 0.11 0.00 0.00 0.22 0.00 0.27 0.00 -0.06 10 1 0.29 0.16 -0.04 -0.22 0.28 -0.01 -0.28 0.02 0.00 11 1 -0.30 -0.08 0.17 0.20 -0.17 0.16 -0.35 0.02 0.07 12 1 0.29 -0.16 0.04 -0.22 -0.28 0.01 0.28 0.02 0.00 13 1 0.30 0.08 0.17 -0.20 0.17 0.16 0.35 -0.02 0.07 14 1 -0.29 -0.16 -0.04 0.22 -0.28 -0.01 0.28 -0.02 0.00 15 1 -0.29 0.16 0.04 0.22 0.28 0.01 -0.28 -0.02 0.00 16 1 0.30 -0.08 -0.17 -0.20 -0.17 -0.16 -0.35 -0.02 0.07 16 17 18 A A A Frequencies -- 989.4008 1013.0470 1020.1678 Red. masses -- 1.0830 1.3884 1.2413 Frc consts -- 0.6247 0.8395 0.7612 IR Inten -- 0.0930 0.2426 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 0.07 -0.04 0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 -0.01 0.00 3 6 0.01 0.02 -0.03 0.07 0.04 0.01 0.07 -0.01 0.00 4 6 -0.01 0.02 -0.03 0.07 -0.04 -0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 0.01 0.00 6 6 0.01 0.02 0.03 0.07 0.04 -0.01 -0.07 0.01 0.00 7 1 0.16 0.17 -0.16 -0.37 -0.15 0.03 0.33 0.07 0.03 8 1 0.00 -0.27 0.00 0.20 0.00 0.01 0.00 -0.01 0.00 9 1 0.00 -0.27 0.00 0.20 0.00 -0.01 0.00 0.01 0.00 10 1 0.24 -0.27 0.01 -0.25 0.01 -0.01 0.36 -0.01 -0.01 11 1 -0.16 0.17 -0.16 -0.37 0.15 -0.03 0.33 -0.07 -0.03 12 1 -0.24 -0.27 0.01 -0.25 -0.01 0.01 0.36 0.01 0.01 13 1 -0.16 0.17 0.16 -0.37 0.15 0.03 -0.33 0.07 -0.03 14 1 0.24 -0.27 -0.01 -0.25 0.01 0.01 -0.36 0.01 -0.01 15 1 -0.24 -0.27 -0.01 -0.25 -0.01 -0.01 -0.36 -0.01 0.01 16 1 0.16 0.17 0.16 -0.37 -0.15 -0.03 -0.33 -0.07 0.03 19 20 21 A A A Frequencies -- 1037.4143 1040.7513 1080.0377 Red. masses -- 1.4364 1.4135 1.3459 Frc consts -- 0.9108 0.9021 0.9250 IR Inten -- 0.1735 42.6366 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.02 0.01 0.08 0.03 -0.01 -0.08 0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 -0.01 -0.03 0.00 -0.05 3 6 -0.01 -0.09 0.02 0.01 -0.08 0.03 -0.01 0.08 0.01 4 6 0.01 -0.09 0.02 0.01 0.08 -0.03 0.01 0.08 0.01 5 6 0.05 0.00 0.00 -0.06 0.00 0.01 0.03 0.00 -0.05 6 6 0.01 0.09 0.02 0.01 -0.08 -0.03 0.01 -0.08 0.01 7 1 0.11 0.25 -0.21 -0.13 0.18 -0.20 -0.13 -0.16 0.10 8 1 0.34 0.00 0.07 0.45 0.00 0.09 0.43 0.00 0.03 9 1 -0.34 0.00 0.07 0.45 0.00 -0.09 -0.42 0.00 0.03 10 1 -0.24 -0.08 0.00 0.20 0.07 -0.01 -0.31 0.03 0.03 11 1 -0.11 0.25 -0.21 -0.13 -0.18 0.20 0.13 -0.16 0.10 12 1 0.24 -0.08 0.00 0.20 -0.07 0.01 0.31 0.03 0.03 13 1 0.11 -0.25 -0.21 -0.13 -0.18 -0.20 -0.13 0.16 0.10 14 1 0.24 0.08 0.00 0.20 0.07 0.01 0.31 -0.03 0.03 15 1 -0.24 0.08 0.00 0.20 -0.07 -0.01 -0.31 -0.03 0.03 16 1 -0.11 -0.25 -0.21 -0.13 0.18 0.20 0.13 0.16 0.10 22 23 24 A A A Frequencies -- 1081.2985 1284.8458 1286.6868 Red. masses -- 1.3312 1.3792 2.1733 Frc consts -- 0.9170 1.3415 2.1199 IR Inten -- 7.2340 0.8669 0.2277 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 0.05 0.03 0.04 -0.09 2 6 0.00 0.00 0.01 0.00 0.09 0.00 -0.05 0.00 0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 0.03 -0.04 -0.09 4 6 0.04 0.08 0.00 0.01 -0.04 -0.05 0.03 0.04 0.09 5 6 0.00 0.00 -0.01 0.00 0.09 0.00 -0.05 0.00 -0.17 6 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 0.03 -0.04 0.09 7 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 -0.12 -0.02 -0.02 8 1 -0.28 0.00 -0.03 0.00 0.56 0.00 -0.06 0.00 0.18 9 1 -0.28 0.00 0.04 0.00 0.56 0.00 -0.06 0.00 -0.18 10 1 -0.37 0.09 0.02 0.18 -0.21 0.04 0.04 -0.43 0.07 11 1 0.06 -0.18 0.16 0.06 -0.07 0.06 -0.12 0.02 0.02 12 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.04 0.04 0.43 -0.07 13 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 -0.12 0.02 -0.02 14 1 -0.37 0.09 -0.02 0.18 -0.21 -0.04 0.04 -0.43 -0.07 15 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.04 0.04 0.43 0.07 16 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 -0.12 -0.02 0.02 25 26 27 A A A Frequencies -- 1293.9515 1305.2591 1447.7166 Red. masses -- 2.0195 1.2586 1.3209 Frc consts -- 1.9922 1.2634 1.6311 IR Inten -- 0.5667 0.0000 4.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.09 -0.02 -0.04 0.05 0.01 -0.01 -0.03 2 6 -0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.02 -0.02 -0.09 0.02 -0.04 -0.05 -0.01 -0.01 0.03 4 6 -0.02 -0.02 -0.09 0.02 0.04 0.05 0.01 -0.01 0.03 5 6 0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 -0.02 0.02 -0.09 -0.02 0.04 -0.05 -0.01 -0.01 -0.03 7 1 -0.09 -0.04 0.01 0.01 -0.03 0.05 -0.06 -0.20 0.27 8 1 -0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 -0.16 0.41 -0.06 -0.04 0.19 -0.05 -0.02 -0.20 -0.03 11 1 0.09 -0.04 0.01 0.01 0.03 -0.05 0.06 -0.20 0.27 12 1 0.16 0.41 -0.06 -0.04 -0.19 0.05 0.02 -0.20 -0.03 13 1 -0.09 0.04 0.01 -0.01 -0.03 -0.05 0.06 -0.20 -0.27 14 1 0.16 -0.41 -0.06 0.04 -0.19 -0.05 -0.02 -0.20 0.03 15 1 -0.16 -0.41 -0.06 0.04 0.19 0.05 0.02 -0.20 0.03 16 1 0.09 0.04 0.01 -0.01 0.03 0.05 -0.06 -0.20 -0.27 28 29 30 A A A Frequencies -- 1460.1357 1542.4923 1556.7188 Red. masses -- 1.1880 1.3407 1.2923 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3410 5.4703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.01 -0.07 0.04 -0.01 -0.06 0.04 2 6 0.00 0.08 0.00 0.02 0.00 -0.04 0.02 0.00 -0.03 3 6 0.01 0.01 0.02 -0.01 0.07 0.04 -0.01 0.06 0.04 4 6 0.01 -0.01 -0.02 -0.01 -0.07 -0.04 0.01 0.06 0.04 5 6 0.00 -0.08 0.00 0.02 0.00 0.04 -0.02 0.00 -0.03 6 6 -0.01 -0.01 0.02 -0.01 0.07 -0.04 0.01 -0.06 0.04 7 1 -0.03 -0.20 0.31 0.03 0.16 -0.34 0.02 0.16 -0.33 8 1 0.00 -0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 9 1 0.00 0.24 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 10 1 0.05 0.28 0.03 -0.05 -0.31 -0.07 0.07 0.31 0.06 11 1 -0.03 0.19 -0.31 0.03 -0.16 0.34 -0.02 0.16 -0.33 12 1 0.05 -0.28 -0.03 -0.05 0.31 0.07 -0.07 0.31 0.06 13 1 0.03 -0.19 -0.31 0.03 -0.16 -0.34 0.02 -0.16 -0.33 14 1 -0.05 -0.28 0.03 -0.05 -0.31 0.07 -0.07 -0.31 0.06 15 1 -0.05 0.28 -0.03 -0.05 0.31 -0.07 0.07 -0.31 0.06 16 1 0.03 0.19 0.31 0.03 0.16 0.34 -0.02 -0.16 -0.33 31 32 33 A A A Frequencies -- 1575.2142 1639.2735 3134.9660 Red. masses -- 1.8792 3.4706 1.0843 Frc consts -- 2.7473 5.4949 6.2788 IR Inten -- 0.2023 0.0000 8.5657 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 0.03 0.02 0.14 -0.04 0.00 -0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 -0.01 0.00 0.06 3 6 -0.01 -0.09 -0.03 -0.02 0.14 0.04 0.00 0.01 0.00 4 6 0.01 -0.09 -0.03 -0.02 -0.14 -0.04 0.00 -0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.01 0.00 -0.06 6 6 -0.01 -0.09 0.03 0.02 -0.14 0.04 0.00 0.01 0.00 7 1 -0.05 0.05 -0.26 0.01 0.01 0.20 -0.02 0.10 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 0.12 0.00 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.12 0.00 0.67 10 1 0.09 0.33 0.06 0.02 0.29 0.09 0.00 0.00 0.03 11 1 0.05 0.05 -0.26 0.01 -0.01 -0.20 -0.02 -0.10 -0.06 12 1 -0.09 0.33 0.06 0.02 -0.29 -0.09 0.00 0.00 -0.03 13 1 0.05 0.05 0.26 -0.01 0.01 -0.20 -0.02 -0.10 0.06 14 1 0.09 0.33 -0.06 -0.02 -0.29 0.09 0.00 0.00 -0.03 15 1 -0.09 0.33 -0.06 -0.02 0.29 -0.09 0.00 0.00 0.03 16 1 -0.05 0.05 0.26 -0.01 -0.01 0.20 -0.02 0.10 -0.06 34 35 36 A A A Frequencies -- 3138.1711 3147.7948 3151.7698 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2990 6.1780 6.2128 IR Inten -- 33.3441 0.0000 10.7343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 2 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 4 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 5 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 7 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.25 0.15 8 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 9 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 10 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 11 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.25 -0.15 12 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 0.02 -0.39 13 1 0.02 0.09 -0.05 0.06 0.26 -0.16 -0.06 -0.25 0.15 14 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.39 15 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 0.02 0.39 16 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 -0.06 0.25 -0.15 37 38 39 A A A Frequencies -- 3157.2676 3162.8979 3226.1203 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1977 6.2456 6.8469 IR Inten -- 31.5544 5.2530 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 4 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 7 1 -0.07 0.29 0.17 0.06 -0.28 -0.17 0.08 -0.33 -0.19 8 1 0.00 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 -0.10 0.00 0.00 0.00 10 1 0.00 0.02 -0.37 0.01 -0.02 0.36 0.00 -0.03 0.31 11 1 0.07 0.29 0.17 -0.06 -0.28 -0.17 0.08 0.33 0.19 12 1 0.00 0.02 -0.37 -0.01 -0.02 0.36 0.00 0.03 -0.31 13 1 0.07 0.29 -0.17 0.06 0.28 -0.17 -0.08 -0.33 0.19 14 1 0.00 0.02 0.37 -0.01 0.02 0.36 0.00 0.03 0.31 15 1 0.00 0.02 0.37 0.01 0.02 0.36 0.00 -0.03 -0.31 16 1 -0.07 0.29 -0.17 -0.06 0.28 -0.17 -0.08 0.33 -0.19 40 41 42 A A A Frequencies -- 3227.2149 3237.4348 3241.2095 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8457 6.8843 6.8972 IR Inten -- 1.2065 14.5819 48.4614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.07 -0.33 -0.18 -0.07 0.31 0.17 0.07 -0.30 -0.17 8 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.10 9 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 10 1 0.00 -0.03 0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.07 -0.30 -0.17 12 1 0.00 0.03 -0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 0.07 0.33 -0.18 0.07 0.31 -0.17 0.07 0.30 -0.17 14 1 0.00 -0.03 -0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 0.07 -0.33 0.18 -0.07 0.31 -0.17 -0.07 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.27299 505.93789 791.43934 X 1.00000 0.00000 0.00005 Y 0.00000 1.00000 0.00000 Z -0.00005 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17119 0.10944 Rotational constants (GHZ): 4.44219 3.56712 2.28033 1 imaginary frequencies ignored. Zero-point vibrational energy 369542.2 (Joules/Mol) 88.32270 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.03 376.53 488.18 553.77 577.80 (Kelvin) 581.21 628.93 1075.45 1107.03 1126.82 1196.61 1244.40 1382.19 1412.73 1423.53 1457.55 1467.79 1492.61 1497.41 1553.93 1555.75 1848.60 1851.25 1861.71 1877.97 2082.94 2100.81 2219.30 2239.77 2266.38 2358.55 4510.51 4515.12 4528.97 4534.69 4542.60 4550.70 4641.66 4643.24 4657.94 4663.37 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111342 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396008 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431752 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.518 77.217 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.557 11.498 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.650 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.611750D-51 -51.213426 -117.923271 Total V=0 0.336889D+14 13.527487 31.148189 Vib (Bot) 0.144965D-63 -63.838736 -146.994122 Vib (Bot) 1 0.150179D+01 0.176609 0.406657 Vib (Bot) 2 0.741568D+00 -0.129849 -0.298989 Vib (Bot) 3 0.547493D+00 -0.261622 -0.602406 Vib (Bot) 4 0.468151D+00 -0.329614 -0.758965 Vib (Bot) 5 0.443307D+00 -0.353295 -0.813492 Vib (Bot) 6 0.439935D+00 -0.356612 -0.821129 Vib (Bot) 7 0.396369D+00 -0.401900 -0.925409 Vib (V=0) 0.798319D+01 0.902176 2.077338 Vib (V=0) 1 0.208284D+01 0.318655 0.733730 Vib (V=0) 2 0.139438D+01 0.144382 0.332453 Vib (V=0) 3 0.124145D+01 0.093929 0.216280 Vib (V=0) 4 0.118496D+01 0.073702 0.169706 Vib (V=0) 5 0.116822D+01 0.067526 0.155483 Vib (V=0) 6 0.116599D+01 0.066695 0.153571 Vib (V=0) 7 0.113805D+01 0.056162 0.129317 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144382D+06 5.159513 11.880217 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004273 -0.000001006 0.000002224 2 6 0.000007274 0.000000036 -0.000007560 3 6 0.000004272 0.000001021 0.000002259 4 6 -0.000004177 0.000001154 0.000002162 5 6 -0.000007344 0.000000055 -0.000007439 6 6 -0.000004282 -0.000001079 0.000002175 7 1 -0.000000132 0.000005965 0.000002900 8 1 -0.000001515 -0.000000011 0.000008513 9 1 0.000001518 -0.000000023 0.000008506 10 1 -0.000001492 0.000000531 -0.000005579 11 1 0.000000201 0.000005963 0.000002840 12 1 0.000001442 0.000000575 -0.000005569 13 1 -0.000000175 -0.000006021 0.000002891 14 1 0.000001466 -0.000000568 -0.000005609 15 1 -0.000001481 -0.000000570 -0.000005620 16 1 0.000000153 -0.000006022 0.000002906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008513 RMS 0.000004024 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008645 RMS 0.000002970 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 --- -0.03655 0.00233 0.00719 0.00820 0.01311 Eigenvalues --- 0.01481 0.02386 0.02474 0.02989 0.03104 Eigenvalues --- 0.03792 0.03889 0.04163 0.04843 0.05283 Eigenvalues --- 0.05328 0.05484 0.05492 0.05598 0.05862 Eigenvalues --- 0.06505 0.06971 0.07567 0.10574 0.10823 Eigenvalues --- 0.12097 0.13133 0.17792 0.34705 0.34948 Eigenvalues --- 0.35540 0.35676 0.35874 0.36079 0.36100 Eigenvalues --- 0.36142 0.36165 0.36386 0.37920 0.43334 Eigenvalues --- 0.43573 0.51523 Eigenvectors required to have negative eigenvalues: R7 R2 D6 D21 D34 1 0.57599 -0.57599 -0.11797 -0.11797 0.11797 D41 D5 D18 D33 D38 1 0.11797 -0.11570 -0.11570 0.11570 0.11570 Angle between quadratic step and forces= 66.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005148 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 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16994 0.00001 0.00000 0.00029 0.00029 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.16993 0.00001 0.00000 0.00029 0.00029 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A6 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A7 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A14 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A15 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57964 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A22 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57964 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 D1 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D2 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D3 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D4 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D5 -0.59408 0.00000 0.00000 0.00009 0.00009 -0.59399 D6 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09412 0.00000 0.00000 0.00000 0.00000 -2.09413 D9 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D12 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09412 D14 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D17 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D18 0.59408 0.00000 0.00000 -0.00009 -0.00009 0.59399 D19 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D20 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D21 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D24 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D25 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 D26 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09412 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00930 0.00000 0.00000 0.00001 0.00001 2.00930 D31 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D32 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D33 -0.59408 0.00000 0.00000 0.00009 0.00009 -0.59399 D34 2.92344 0.00000 0.00000 0.00002 0.00002 2.92347 D35 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D36 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D37 -1.12034 0.00000 0.00000 -0.00004 -0.00004 -1.12038 D38 0.59408 0.00000 0.00000 -0.00009 -0.00009 0.59399 D39 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D40 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D41 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D42 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000145 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-2.669881D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4956 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7244 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9392 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9538 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5081 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2701 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1459 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1459 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4956 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7244 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9392 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9538 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5082 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.426 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4956 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5082 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9537 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9392 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7244 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.426 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2701 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1459 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1459 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4955 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5082 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9537 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9392 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7244 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1901 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2705 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6667 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2061 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0384 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.501 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9845 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8915 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8911 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1242 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0002 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.985 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0003 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1237 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1903 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6669 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0382 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2703 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2062 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5011 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0002 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.985 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8911 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8915 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1237 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0002 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9846 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0002 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1242 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1903 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2704 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0383 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.501 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6668 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2061 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1905 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0381 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6669 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2702 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5012 -DE/DX = 0.0 ! ! 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IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 11 14:14:56 2016.