Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9360. 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 08-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3g\OptFreq_Chair_ TSBerny_ReOptimisation_631Gd.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcall,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integ ral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=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=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------------------------------ OptFreq_Chair_TSBerny_ReOptimisation_631Gd ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.42065 0.00085 -0.26523 H -1.81017 0.00099 -1.28175 C -0.94271 1.21746 0.2583 H -1.29571 2.14569 -0.18812 H -0.80181 1.28635 1.33457 C -0.94442 -1.21628 0.25854 H -1.29869 -2.14414 -0.18763 H -0.80335 -1.2851 1.3348 C 1.42065 -0.00091 0.26523 H 1.81017 -0.00123 1.28175 C 0.9429 -1.21745 -0.25854 H 1.296 -2.14577 0.18761 H 0.80168 -1.28606 -1.33479 C 0.94422 1.21629 -0.2583 H 1.2984 2.14406 0.18815 H 0.80348 1.28539 -1.33458 Add virtual bond connecting atoms C11 and C6 Dist= 3.70D+00. Add virtual bond connecting atoms C14 and C3 Dist= 3.70D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4081 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.408 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0888 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0876 calculate D2E/DX2 analytically ! ! R6 R(3,14) 1.9564 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0888 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0876 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.9569 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0886 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.408 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4081 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0888 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0876 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0888 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0876 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.9391 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.9364 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.5892 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.3014 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.8151 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 103.22 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.1863 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 101.8262 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 97.8389 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.3053 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 117.8175 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 103.2046 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.189 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 101.8309 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 97.8359 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.938 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.9375 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 119.5892 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 103.205 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 101.83 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 97.8321 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.3071 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 117.8173 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.19 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 103.2196 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 101.8271 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 97.8428 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.2995 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 117.8153 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.1854 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 22.0177 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.1733 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -89.4268 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.6583 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -40.1861 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 66.2138 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -22.0182 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -164.1887 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 89.4236 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -177.6594 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 40.1701 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -66.2176 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) -54.8121 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -177.9557 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 66.2661 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) -177.9576 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 58.8989 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -56.8793 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) 66.2646 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) -56.879 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -172.6572 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 54.8326 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) 177.9799 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) -66.2395 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 177.9781 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -58.8747 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) 56.9059 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -66.241 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 56.9063 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 172.6869 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 89.423 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -22.0188 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -164.1937 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -66.2179 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.6596 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 40.1655 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -89.4273 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 22.0172 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 164.1683 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) 66.2136 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 177.6581 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -40.1908 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 -1.420648 0.000850 -0.265227 2 1 0 -1.810171 0.000989 -1.281749 3 6 0 -0.942705 1.217460 0.258297 4 1 0 -1.295705 2.145685 -0.188123 5 1 0 -0.801805 1.286354 1.334574 6 6 0 -0.944422 -1.216276 0.258537 7 1 0 -1.298692 -2.144141 -0.187628 8 1 0 -0.803351 -1.285095 1.334797 9 6 0 1.420648 -0.000912 0.265227 10 1 0 1.810170 -0.001227 1.281749 11 6 0 0.942904 -1.217445 -0.258536 12 1 0 1.295999 -2.145767 0.187605 13 1 0 0.801676 -1.286061 -1.334786 14 6 0 0.944223 1.216291 -0.258299 15 1 0 1.298398 2.144060 0.188146 16 1 0 0.803481 1.285388 -1.334584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088598 0.000000 3 C 1.408065 2.145703 0.000000 4 H 2.149854 2.461791 1.088807 0.000000 5 H 2.143560 3.084495 1.087645 1.816864 0.000000 6 C 1.408018 2.145632 2.433737 3.409646 2.727884 7 H 2.149856 2.461766 3.409683 4.289827 3.785801 8 H 2.143545 3.084479 2.727829 3.785756 2.571449 9 C 2.890389 3.582085 2.658931 3.491701 2.782059 10 H 3.582084 4.436034 3.179776 4.051693 2.912571 11 C 2.659072 3.179775 3.122723 4.040665 3.442531 12 H 3.491875 4.051648 4.040803 5.027391 4.182795 13 H 2.781874 2.912225 3.442150 4.182191 4.039053 14 C 2.658940 3.179795 1.956367 2.426103 2.364480 15 H 3.491720 4.051734 2.426119 2.621250 2.541812 16 H 2.782142 2.912670 2.364540 2.541863 3.114699 6 7 8 9 10 6 C 0.000000 7 H 1.088808 0.000000 8 H 1.087645 1.816893 0.000000 9 C 2.659081 3.491893 2.781956 0.000000 10 H 3.179793 4.051688 2.912323 1.088597 0.000000 11 C 1.956876 2.426633 2.364888 1.408020 2.145650 12 H 2.426617 2.621683 2.542455 2.149876 2.461823 13 H 2.364827 2.542404 3.114930 2.143543 3.084496 14 C 3.122736 4.040812 3.442223 1.408064 2.145685 15 H 4.040675 5.027400 4.182256 2.149835 2.461734 16 H 3.442604 4.182859 4.039169 2.143562 3.084477 11 12 13 14 15 11 C 0.000000 12 H 1.088807 0.000000 13 H 1.087643 1.816900 0.000000 14 C 2.433736 3.409694 2.727803 0.000000 15 H 3.409636 4.289828 3.785734 1.088811 0.000000 16 H 2.727910 3.785823 2.571450 1.087645 1.816856 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 -1.420648 0.000839 -0.265227 2 1 0 -1.810171 0.000975 -1.281749 3 6 0 -0.942715 1.217453 0.258297 4 1 0 -1.295722 2.145675 -0.188123 5 1 0 -0.801815 1.286348 1.334574 6 6 0 -0.944412 -1.216283 0.258537 7 1 0 -1.298675 -2.144151 -0.187628 8 1 0 -0.803341 -1.285101 1.334797 9 6 0 1.420648 -0.000901 0.265227 10 1 0 1.810170 -0.001213 1.281749 11 6 0 0.942914 -1.217437 -0.258536 12 1 0 1.296016 -2.145757 0.187605 13 1 0 0.801686 -1.286055 -1.334786 14 6 0 0.944213 1.216299 -0.258299 15 1 0 1.298381 2.144070 0.188146 16 1 0 0.803471 1.285395 -1.334584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5204920 4.1192703 2.4838697 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 231.2615637995 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= 4.32D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.556724669 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0100 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=19575888. 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= 1.24D+02 8.87D+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= 2.04D+01 8.65D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.18D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.80D-04 2.53D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D-07 7.22D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.03D-11 1.25D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 66.98 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 -- -10.18608 -10.18608 -10.18606 -10.18606 -10.16832 Alpha occ. eigenvalues -- -10.16832 -0.80783 -0.74717 -0.70053 -0.62820 Alpha occ. eigenvalues -- -0.55643 -0.54248 -0.47074 -0.44882 -0.43335 Alpha occ. eigenvalues -- -0.39922 -0.37294 -0.36478 -0.35829 -0.34649 Alpha occ. eigenvalues -- -0.33581 -0.26445 -0.19142 Alpha virt. eigenvalues -- -0.01051 0.06695 0.10953 0.11222 0.13008 Alpha virt. eigenvalues -- 0.14734 0.15044 0.15462 0.18856 0.19186 Alpha virt. eigenvalues -- 0.19830 0.20058 0.22398 0.30562 0.31612 Alpha virt. eigenvalues -- 0.35088 0.35370 0.50420 0.51125 0.51649 Alpha virt. eigenvalues -- 0.52666 0.57457 0.57778 0.60899 0.62506 Alpha virt. eigenvalues -- 0.63069 0.64676 0.66851 0.74467 0.74884 Alpha virt. eigenvalues -- 0.79596 0.80563 0.81141 0.84196 0.86028 Alpha virt. eigenvalues -- 0.86325 0.87949 0.90800 0.93900 0.94106 Alpha virt. eigenvalues -- 0.94660 0.96001 0.97848 1.05235 1.16972 Alpha virt. eigenvalues -- 1.18201 1.23107 1.25606 1.37750 1.39147 Alpha virt. eigenvalues -- 1.41794 1.53006 1.57267 1.58139 1.71622 Alpha virt. eigenvalues -- 1.72973 1.74932 1.80159 1.82392 1.89163 Alpha virt. eigenvalues -- 1.95681 2.01258 2.04692 2.08220 2.08688 Alpha virt. eigenvalues -- 2.08708 2.24726 2.24735 2.27002 2.27533 Alpha virt. eigenvalues -- 2.29187 2.29841 2.31215 2.47086 2.51637 Alpha virt. eigenvalues -- 2.59257 2.59415 2.76487 2.79233 2.81351 Alpha virt. eigenvalues -- 2.84787 4.14845 4.25070 4.26903 4.42645 Alpha virt. eigenvalues -- 4.43065 4.50808 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.836170 0.378153 0.553799 -0.028242 -0.033060 0.553950 2 H 0.378153 0.616073 -0.053093 -0.007081 0.005594 -0.053091 3 C 0.553799 -0.053093 5.094803 0.359888 0.375875 -0.047030 4 H -0.028242 -0.007081 0.359888 0.576167 -0.040878 0.005491 5 H -0.033060 0.005594 0.375875 -0.040878 0.575120 -0.008259 6 C 0.553950 -0.053091 -0.047030 0.005491 -0.008259 5.094818 7 H -0.028242 -0.007082 0.005491 -0.000207 -0.000117 0.359883 8 H -0.033068 0.005595 -0.008260 -0.000117 0.005036 0.375877 9 C -0.057922 -0.000539 -0.041849 0.002255 -0.007998 -0.041825 10 H -0.000539 0.000027 -0.001208 -0.000050 0.001631 -0.001212 11 C -0.041826 -0.001212 -0.022264 0.000583 -0.000205 0.147867 12 H 0.002251 -0.000050 0.000582 -0.000002 -0.000046 -0.009872 13 H -0.007997 0.001632 -0.000204 -0.000046 0.000073 -0.024055 14 C -0.041848 -0.001208 0.148099 -0.009901 -0.024079 -0.022264 15 H 0.002255 -0.000050 -0.009901 -0.000969 -0.002161 0.000583 16 H -0.007997 0.001631 -0.024076 -0.002161 0.002517 -0.000205 7 8 9 10 11 12 1 C -0.028242 -0.033068 -0.057922 -0.000539 -0.041826 0.002251 2 H -0.007082 0.005595 -0.000539 0.000027 -0.001212 -0.000050 3 C 0.005491 -0.008260 -0.041849 -0.001208 -0.022264 0.000582 4 H -0.000207 -0.000117 0.002255 -0.000050 0.000583 -0.000002 5 H -0.000117 0.005036 -0.007998 0.001631 -0.000205 -0.000046 6 C 0.359883 0.375877 -0.041825 -0.001212 0.147867 -0.009872 7 H 0.576153 -0.040886 0.002251 -0.000050 -0.009871 -0.000969 8 H -0.040886 0.575108 -0.007996 0.001632 -0.024053 -0.002155 9 C 0.002251 -0.007996 4.836170 0.378153 0.553952 -0.028241 10 H -0.000050 0.001632 0.378153 0.616072 -0.053089 -0.007081 11 C -0.009871 -0.024053 0.553952 -0.053089 5.094807 0.359884 12 H -0.000969 -0.002155 -0.028241 -0.007081 0.359884 0.576147 13 H -0.002155 0.002514 -0.033069 0.005595 0.375877 -0.040885 14 C 0.000582 -0.000204 0.553797 -0.053095 -0.047030 0.005491 15 H -0.000002 -0.000046 -0.028244 -0.007082 0.005491 -0.000207 16 H -0.000046 0.000073 -0.033059 0.005595 -0.008260 -0.000117 13 14 15 16 1 C -0.007997 -0.041848 0.002255 -0.007997 2 H 0.001632 -0.001208 -0.000050 0.001631 3 C -0.000204 0.148099 -0.009901 -0.024076 4 H -0.000046 -0.009901 -0.000969 -0.002161 5 H 0.000073 -0.024079 -0.002161 0.002517 6 C -0.024055 -0.022264 0.000583 -0.000205 7 H -0.002155 0.000582 -0.000002 -0.000046 8 H 0.002514 -0.000204 -0.000046 0.000073 9 C -0.033069 0.553797 -0.028244 -0.033059 10 H 0.005595 -0.053095 -0.007082 0.005595 11 C 0.375877 -0.047030 0.005491 -0.008260 12 H -0.040885 0.005491 -0.000207 -0.000117 13 H 0.575109 -0.008260 -0.000117 0.005036 14 C -0.008260 5.094814 0.359887 0.375875 15 H -0.000117 0.359887 0.576174 -0.040879 16 H 0.005036 0.375875 -0.040879 0.575117 Mulliken charges: 1 1 C -0.045837 2 H 0.114700 3 C -0.330652 4 H 0.145270 5 H 0.150957 6 C -0.330656 7 H 0.145266 8 H 0.150951 9 C -0.045837 10 H 0.114700 11 C -0.330651 12 H 0.145269 13 H 0.150953 14 C -0.330656 15 H 0.145267 16 H 0.150956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068863 3 C -0.034424 6 C -0.034438 9 C 0.068863 11 C -0.034430 14 C -0.034432 APT charges: 1 1 C -0.202738 2 H 0.009990 3 C 0.124608 4 H 0.000281 5 H -0.028531 6 C 0.124587 7 H 0.000326 8 H -0.028523 9 C -0.202738 10 H 0.009990 11 C 0.124579 12 H 0.000334 13 H -0.028521 14 C 0.124616 15 H 0.000273 16 H -0.028533 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.192748 3 C 0.096358 6 C 0.096390 9 C -0.192748 11 C 0.096392 14 C 0.096357 Electronic spatial extent (au): = 567.1254 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5410 YY= -35.5011 ZZ= -36.3282 XY= 0.0044 XZ= 1.7059 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4176 YY= 2.6223 ZZ= 1.7953 XY= 0.0044 XZ= 1.7059 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0019 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0011 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0009 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -381.3618 YYYY= -318.2468 ZZZZ= -91.7708 XXXY= 0.0292 XXXZ= 10.1503 YYYX= 0.0068 YYYZ= -0.0066 ZZZX= 1.5333 ZZZY= -0.0011 XXYY= -110.7322 XXZZ= -72.4294 YYZZ= -70.6181 XXYZ= -0.0021 YYXZ= 3.5151 ZZXY= 0.0012 N-N= 2.312615637995D+02 E-N=-1.004682236631D+03 KE= 2.322234811452D+02 Exact polarizability: 72.274 0.002 75.477 6.023 -0.004 53.180 Approx polarizability: 135.769 -0.010 118.738 14.818 -0.009 79.173 Calling FoFJK, ICntrl= 100127 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 -0.002280393 -0.000033229 0.003299209 2 1 -0.000185821 0.000002884 -0.001066063 3 6 0.000209197 -0.001730671 -0.002425598 4 1 -0.000804180 0.000695898 0.000668648 5 1 -0.000698464 0.000883194 0.000435351 6 6 0.000141041 0.001764444 -0.002425698 7 1 -0.000791705 -0.000693028 0.000662464 8 1 -0.000685750 -0.000884244 0.000429354 9 6 0.002280141 -0.000039180 -0.003299566 10 1 0.000185908 -0.000001051 0.001066229 11 6 -0.000143916 0.001766830 0.002428409 12 1 0.000792976 -0.000693829 -0.000662260 13 1 0.000689251 -0.000886143 -0.000430930 14 6 -0.000205717 -0.001727607 0.002424739 15 1 0.000802644 0.000694432 -0.000669193 16 1 0.000694787 0.000881300 -0.000435094 ------------------------------------------------------------------- Cartesian Forces: Max 0.003299566 RMS 0.001310515 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002412761 RMS 0.000581069 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 --- -0.04024 0.00491 0.00771 0.00935 0.01124 Eigenvalues --- 0.01540 0.02452 0.02601 0.03966 0.04148 Eigenvalues --- 0.04310 0.04575 0.05327 0.05335 0.05588 Eigenvalues --- 0.05664 0.05767 0.05859 0.06190 0.07135 Eigenvalues --- 0.07438 0.07557 0.09040 0.10564 0.11436 Eigenvalues --- 0.13904 0.15262 0.15424 0.34154 0.35174 Eigenvalues --- 0.35272 0.35334 0.35356 0.35451 0.35496 Eigenvalues --- 0.35704 0.35759 0.35859 0.36025 0.41516 Eigenvalues --- 0.44941 0.46902 Eigenvectors required to have negative eigenvalues: R9 R6 R2 R11 R12 1 0.56183 -0.56153 0.11453 -0.11452 0.11451 R3 D41 D4 D10 D35 1 -0.11450 0.11360 0.11360 0.11350 0.11350 RFO step: Lambda0=2.517440444D-08 Lambda=-4.03113098D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01084641 RMS(Int)= 0.00005849 Iteration 2 RMS(Cart)= 0.00005158 RMS(Int)= 0.00003158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05715 0.00106 0.00000 0.00359 0.00359 2.06074 R2 2.66086 -0.00013 0.00000 -0.00079 -0.00079 2.66007 R3 2.66077 -0.00016 0.00000 -0.00070 -0.00069 2.66007 R4 2.05755 0.00058 0.00000 0.00206 0.00206 2.05960 R5 2.05535 0.00040 0.00000 0.00180 0.00180 2.05715 R6 3.69700 0.00239 0.00000 0.01828 0.01828 3.71528 R7 2.05755 0.00058 0.00000 0.00205 0.00205 2.05960 R8 2.05535 0.00039 0.00000 0.00180 0.00180 2.05715 R9 3.69796 0.00241 0.00000 0.01731 0.01731 3.71527 R10 2.05715 0.00106 0.00000 0.00359 0.00359 2.06074 R11 2.66077 -0.00017 0.00000 -0.00070 -0.00070 2.66007 R12 2.66085 -0.00012 0.00000 -0.00078 -0.00078 2.66007 R13 2.05755 0.00058 0.00000 0.00206 0.00206 2.05960 R14 2.05535 0.00039 0.00000 0.00180 0.00180 2.05715 R15 2.05755 0.00058 0.00000 0.00205 0.00205 2.05960 R16 2.05535 0.00040 0.00000 0.00180 0.00180 2.05715 A1 2.05843 -0.00004 0.00000 -0.00496 -0.00496 2.05347 A2 2.05838 -0.00004 0.00000 -0.00491 -0.00491 2.05347 A3 2.08723 -0.00014 0.00000 0.00539 0.00533 2.09255 A4 2.06475 -0.00007 0.00000 -0.00081 -0.00088 2.06386 A5 2.05626 0.00000 0.00000 0.00235 0.00233 2.05859 A6 1.80153 0.00042 0.00000 0.00766 0.00758 1.80911 A7 1.97547 -0.00054 0.00000 -0.01232 -0.01233 1.96314 A8 1.77720 0.00058 0.00000 0.00984 0.00985 1.78705 A9 1.70761 -0.00006 0.00000 -0.00103 -0.00102 1.70659 A10 2.06482 -0.00006 0.00000 -0.00087 -0.00095 2.06386 A11 2.05630 0.00000 0.00000 0.00230 0.00228 2.05858 A12 1.80126 0.00043 0.00000 0.00793 0.00784 1.80910 A13 1.97552 -0.00054 0.00000 -0.01237 -0.01238 1.96314 A14 1.77729 0.00057 0.00000 0.00977 0.00978 1.78707 A15 1.70756 -0.00007 0.00000 -0.00096 -0.00096 1.70660 A16 2.05841 -0.00004 0.00000 -0.00494 -0.00494 2.05347 A17 2.05840 -0.00004 0.00000 -0.00493 -0.00493 2.05347 A18 2.08723 -0.00014 0.00000 0.00539 0.00533 2.09255 A19 1.80127 0.00042 0.00000 0.00791 0.00783 1.80910 A20 1.77727 0.00058 0.00000 0.00979 0.00980 1.78707 A21 1.70749 -0.00007 0.00000 -0.00090 -0.00089 1.70660 A22 2.06485 -0.00006 0.00000 -0.00090 -0.00098 2.06386 A23 2.05630 0.00000 0.00000 0.00231 0.00228 2.05858 A24 1.97554 -0.00054 0.00000 -0.01238 -0.01240 1.96314 A25 1.80152 0.00042 0.00000 0.00767 0.00759 1.80911 A26 1.77722 0.00058 0.00000 0.00983 0.00983 1.78705 A27 1.70768 -0.00006 0.00000 -0.00109 -0.00108 1.70659 A28 2.06472 -0.00006 0.00000 -0.00078 -0.00085 2.06386 A29 2.05627 0.00000 0.00000 0.00234 0.00232 2.05859 A30 1.97546 -0.00054 0.00000 -0.01230 -0.01232 1.96314 D1 0.38428 0.00077 0.00000 0.01133 0.01132 0.39560 D2 2.86536 -0.00038 0.00000 -0.00996 -0.00995 2.85541 D3 -1.56079 -0.00020 0.00000 -0.00551 -0.00551 -1.56630 D4 3.10072 0.00020 0.00000 -0.00131 -0.00134 3.09939 D5 -0.70138 -0.00095 0.00000 -0.02260 -0.02260 -0.72398 D6 1.15565 -0.00076 0.00000 -0.01815 -0.01816 1.13749 D7 -0.38429 -0.00076 0.00000 -0.01136 -0.01135 -0.39564 D8 -2.86563 0.00038 0.00000 0.01021 0.01020 -2.85544 D9 1.56074 0.00020 0.00000 0.00554 0.00554 1.56627 D10 -3.10074 -0.00019 0.00000 0.00129 0.00131 -3.09943 D11 0.70110 0.00095 0.00000 0.02286 0.02286 0.72396 D12 -1.15572 0.00077 0.00000 0.01819 0.01820 -1.13751 D13 -0.95665 0.00022 0.00000 0.01296 0.01302 -0.94363 D14 -3.10591 -0.00012 0.00000 0.00662 0.00662 -3.09929 D15 1.15656 0.00033 0.00000 0.01740 0.01743 1.17399 D16 -3.10595 -0.00012 0.00000 0.00665 0.00665 -3.09929 D17 1.02798 -0.00046 0.00000 0.00031 0.00026 1.02824 D18 -0.99273 -0.00001 0.00000 0.01109 0.01107 -0.98166 D19 1.15654 0.00033 0.00000 0.01742 0.01746 1.17399 D20 -0.99273 -0.00001 0.00000 0.01108 0.01106 -0.98166 D21 -3.01344 0.00043 0.00000 0.02187 0.02187 -2.99157 D22 0.95701 -0.00022 0.00000 -0.01326 -0.01332 0.94369 D23 3.10633 0.00012 0.00000 -0.00699 -0.00699 3.09935 D24 -1.15610 -0.00033 0.00000 -0.01780 -0.01783 -1.17393 D25 3.10630 0.00012 0.00000 -0.00695 -0.00696 3.09935 D26 -1.02756 0.00046 0.00000 -0.00068 -0.00062 -1.02818 D27 0.99320 0.00001 0.00000 -0.01149 -0.01147 0.98173 D28 -1.15612 -0.00033 0.00000 -0.01778 -0.01781 -1.17393 D29 0.99320 0.00001 0.00000 -0.01150 -0.01148 0.98173 D30 3.01396 -0.00044 0.00000 -0.02232 -0.02232 2.99163 D31 1.56073 0.00020 0.00000 0.00555 0.00555 1.56628 D32 -0.38430 -0.00076 0.00000 -0.01135 -0.01134 -0.39564 D33 -2.86572 0.00038 0.00000 0.01029 0.01028 -2.85544 D34 -1.15572 0.00077 0.00000 0.01820 0.01821 -1.13751 D35 -3.10075 -0.00019 0.00000 0.00129 0.00132 -3.09943 D36 0.70102 0.00095 0.00000 0.02294 0.02294 0.72396 D37 -1.56080 -0.00019 0.00000 -0.00550 -0.00550 -1.56630 D38 0.38427 0.00077 0.00000 0.01134 0.01133 0.39560 D39 2.86528 -0.00038 0.00000 -0.00988 -0.00987 2.85541 D40 1.15565 -0.00076 0.00000 -0.01815 -0.01816 1.13749 D41 3.10072 0.00020 0.00000 -0.00131 -0.00133 3.09939 D42 -0.70146 -0.00095 0.00000 -0.02253 -0.02252 -0.72398 Item Value Threshold Converged? Maximum Force 0.002413 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.026750 0.001800 NO RMS Displacement 0.010839 0.001200 NO Predicted change in Energy=-2.035202D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431593 0.000900 -0.259053 2 1 0 -1.824326 0.001137 -1.276374 3 6 0 -0.948578 1.219015 0.255115 4 1 0 -1.309703 2.146138 -0.189748 5 1 0 -0.811729 1.299757 1.332052 6 6 0 -0.950092 -1.217808 0.255133 7 1 0 -1.312399 -2.144488 -0.189692 8 1 0 -0.813326 -1.298691 1.332071 9 6 0 1.431592 -0.000893 0.259053 10 1 0 1.824326 -0.001153 1.276375 11 6 0 0.948569 -1.218996 -0.255140 12 1 0 1.309716 -2.146132 0.189680 13 1 0 0.811699 -1.299702 -1.332077 14 6 0 0.950101 1.217826 -0.255108 15 1 0 1.312387 2.144495 0.189759 16 1 0 0.813356 1.298747 -1.332045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090496 0.000000 3 C 1.407648 2.143739 0.000000 4 H 2.149815 2.458989 1.089896 0.000000 5 H 2.145431 3.084746 1.088596 1.811136 0.000000 6 C 1.407651 2.143741 2.436823 3.412239 2.741720 7 H 2.149816 2.458995 3.412238 4.290627 3.798579 8 H 2.145430 3.084747 2.741709 3.798575 2.598449 9 C 2.909685 3.599798 2.674584 3.510822 2.806334 10 H 3.599798 4.452998 3.196995 4.072163 2.940111 11 C 2.674571 3.196966 3.131041 4.053171 3.458604 12 H 3.510823 4.072137 4.053194 5.042708 4.204722 13 H 2.806297 2.940053 3.458567 4.204649 4.060823 14 C 2.674582 3.196992 1.966039 2.443921 2.372727 15 H 3.510819 4.072161 2.443921 2.649413 2.555442 16 H 2.806334 2.940111 2.372729 2.555444 3.120627 6 7 8 9 10 6 C 0.000000 7 H 1.089896 0.000000 8 H 1.088596 1.811135 0.000000 9 C 2.674568 3.510821 2.806297 0.000000 10 H 3.196963 4.072134 2.940053 1.090496 0.000000 11 C 1.966035 2.443931 2.372733 1.407650 2.143741 12 H 2.443931 2.649418 2.555487 2.149817 2.458996 13 H 2.372730 2.555485 3.120639 2.145429 3.084746 14 C 3.131037 4.053190 3.458565 1.407649 2.143740 15 H 4.053167 5.042704 4.204647 2.149815 2.458988 16 H 3.458602 4.204720 4.060824 2.145432 3.084746 11 12 13 14 15 11 C 0.000000 12 H 1.089896 0.000000 13 H 1.088596 1.811135 0.000000 14 C 2.436823 3.412239 2.741708 0.000000 15 H 3.412238 4.290627 3.798574 1.089896 0.000000 16 H 2.741721 3.798580 2.598449 1.088596 1.811135 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 -1.431384 -0.000061 -0.260204 2 1 0 -1.823300 -0.000089 -1.277841 3 6 0 -0.949594 1.218375 0.254348 4 1 0 -1.310979 2.145257 -0.190807 5 1 0 -0.813664 1.299212 1.331395 6 6 0 -0.949486 -1.218447 0.254373 7 1 0 -1.310819 -2.145370 -0.190740 8 1 0 -0.813531 -1.299237 1.331421 9 6 0 1.431384 0.000052 0.260204 10 1 0 1.823299 0.000056 1.277841 11 6 0 0.949585 -1.218373 -0.254373 12 1 0 1.310991 -2.145267 0.190740 13 1 0 0.813634 -1.299173 -1.331420 14 6 0 0.949495 1.218450 -0.254348 15 1 0 1.310806 2.145360 0.190807 16 1 0 0.813561 1.299276 -1.331395 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5158759 4.0735917 2.4606809 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 230.6648797495 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= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3g\OptFreq_Chair_TSBerny_ReOptimisation_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000237 -0.000328 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.556930767 A.U. after 10 cycles NFock= 10 Conv=0.78D-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=19575888. 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= 1.25D+02 8.89D+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= 2.06D+01 8.80D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-01 7.19D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-04 2.62D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-07 7.10D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.02D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.50D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 67.32 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. Calling FoFJK, ICntrl= 100127 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 -0.000068684 -0.000000248 0.000082705 2 1 -0.000008580 -0.000000095 -0.000006527 3 6 -0.000021965 -0.000003408 -0.000064463 4 1 -0.000009498 0.000004570 0.000002448 5 1 -0.000010225 0.000021913 0.000001468 6 6 -0.000022242 0.000003864 -0.000064585 7 1 -0.000008536 -0.000004586 0.000001872 8 1 -0.000010255 -0.000022218 0.000001310 9 6 0.000068695 -0.000000031 -0.000082710 10 1 0.000008582 -0.000000079 0.000006533 11 6 0.000021624 0.000004037 0.000064616 12 1 0.000008574 -0.000004580 -0.000001878 13 1 0.000010409 -0.000022314 -0.000001405 14 6 0.000022572 -0.000003213 0.000064440 15 1 0.000009458 0.000004571 -0.000002443 16 1 0.000010070 0.000021816 -0.000001381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082710 RMS 0.000030556 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072657 RMS 0.000016297 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.04058 0.00464 0.00740 0.00934 0.01136 Eigenvalues --- 0.01541 0.02396 0.02547 0.03881 0.04044 Eigenvalues --- 0.04294 0.04577 0.05229 0.05369 0.05475 Eigenvalues --- 0.05720 0.05798 0.05830 0.06043 0.07169 Eigenvalues --- 0.07340 0.07572 0.08827 0.10548 0.11470 Eigenvalues --- 0.13857 0.15125 0.15290 0.34210 0.34794 Eigenvalues --- 0.34937 0.35041 0.35124 0.35214 0.35260 Eigenvalues --- 0.35514 0.35568 0.35670 0.35866 0.41635 Eigenvalues --- 0.45000 0.47007 Eigenvectors required to have negative eigenvalues: R9 R6 R3 R11 R12 1 -0.56560 0.56559 0.11372 0.11372 -0.11371 R2 D4 D35 D41 D10 1 -0.11371 -0.10826 -0.10826 -0.10826 -0.10826 RFO step: Lambda0=1.196840196D-11 Lambda=-5.45335617D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060868 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06074 0.00001 0.00000 0.00005 0.00005 2.06079 R2 2.66007 0.00002 0.00000 -0.00005 -0.00005 2.66002 R3 2.66007 0.00002 0.00000 -0.00005 -0.00005 2.66002 R4 2.05960 0.00001 0.00000 0.00001 0.00001 2.05962 R5 2.05715 0.00000 0.00000 0.00001 0.00001 2.05715 R6 3.71528 0.00007 0.00000 0.00141 0.00141 3.71668 R7 2.05960 0.00001 0.00000 0.00001 0.00001 2.05962 R8 2.05715 0.00000 0.00000 0.00001 0.00001 2.05715 R9 3.71527 0.00007 0.00000 0.00142 0.00142 3.71668 R10 2.06074 0.00001 0.00000 0.00005 0.00005 2.06079 R11 2.66007 0.00002 0.00000 -0.00005 -0.00005 2.66002 R12 2.66007 0.00002 0.00000 -0.00005 -0.00005 2.66002 R13 2.05960 0.00001 0.00000 0.00001 0.00001 2.05962 R14 2.05715 0.00000 0.00000 0.00001 0.00001 2.05715 R15 2.05960 0.00001 0.00000 0.00001 0.00001 2.05962 R16 2.05715 0.00000 0.00000 0.00001 0.00001 2.05715 A1 2.05347 0.00000 0.00000 -0.00025 -0.00025 2.05322 A2 2.05347 0.00000 0.00000 -0.00025 -0.00025 2.05322 A3 2.09255 0.00000 0.00000 0.00055 0.00055 2.09310 A4 2.06386 0.00000 0.00000 -0.00010 -0.00010 2.06376 A5 2.05859 0.00000 0.00000 0.00027 0.00027 2.05886 A6 1.80911 0.00001 0.00000 0.00020 0.00020 1.80931 A7 1.96314 -0.00001 0.00000 -0.00010 -0.00010 1.96304 A8 1.78705 0.00001 0.00000 0.00007 0.00007 1.78712 A9 1.70659 -0.00001 0.00000 -0.00039 -0.00039 1.70620 A10 2.06386 0.00000 0.00000 -0.00010 -0.00010 2.06376 A11 2.05858 0.00000 0.00000 0.00028 0.00028 2.05886 A12 1.80910 0.00001 0.00000 0.00021 0.00021 1.80931 A13 1.96314 -0.00001 0.00000 -0.00010 -0.00010 1.96304 A14 1.78707 0.00001 0.00000 0.00006 0.00006 1.78712 A15 1.70660 -0.00001 0.00000 -0.00040 -0.00040 1.70620 A16 2.05347 0.00000 0.00000 -0.00025 -0.00025 2.05322 A17 2.05347 0.00000 0.00000 -0.00025 -0.00025 2.05322 A18 2.09255 0.00000 0.00000 0.00055 0.00055 2.09310 A19 1.80910 0.00001 0.00000 0.00021 0.00021 1.80931 A20 1.78707 0.00001 0.00000 0.00006 0.00006 1.78712 A21 1.70660 -0.00001 0.00000 -0.00040 -0.00040 1.70620 A22 2.06386 0.00000 0.00000 -0.00010 -0.00010 2.06376 A23 2.05858 0.00000 0.00000 0.00028 0.00028 2.05886 A24 1.96314 -0.00001 0.00000 -0.00010 -0.00010 1.96304 A25 1.80911 0.00001 0.00000 0.00020 0.00020 1.80931 A26 1.78705 0.00001 0.00000 0.00007 0.00007 1.78712 A27 1.70659 -0.00001 0.00000 -0.00039 -0.00039 1.70620 A28 2.06386 0.00000 0.00000 -0.00010 -0.00010 2.06376 A29 2.05859 0.00000 0.00000 0.00027 0.00027 2.05886 A30 1.96314 -0.00001 0.00000 -0.00010 -0.00010 1.96304 D1 0.39560 0.00001 0.00000 -0.00059 -0.00059 0.39501 D2 2.85541 -0.00001 0.00000 -0.00053 -0.00053 2.85489 D3 -1.56630 -0.00001 0.00000 -0.00076 -0.00076 -1.56706 D4 3.09939 -0.00001 0.00000 -0.00052 -0.00052 3.09887 D5 -0.72398 -0.00002 0.00000 -0.00046 -0.00046 -0.72444 D6 1.13749 -0.00003 0.00000 -0.00069 -0.00069 1.13679 D7 -0.39564 -0.00001 0.00000 0.00063 0.00063 -0.39501 D8 -2.85544 0.00001 0.00000 0.00055 0.00055 -2.85489 D9 1.56627 0.00001 0.00000 0.00079 0.00079 1.56706 D10 -3.09943 0.00001 0.00000 0.00056 0.00056 -3.09887 D11 0.72396 0.00002 0.00000 0.00048 0.00048 0.72444 D12 -1.13751 0.00003 0.00000 0.00072 0.00072 -1.13679 D13 -0.94363 0.00002 0.00000 0.00079 0.00079 -0.94284 D14 -3.09929 0.00001 0.00000 0.00079 0.00079 -3.09850 D15 1.17399 0.00001 0.00000 0.00100 0.00100 1.17499 D16 -3.09929 0.00001 0.00000 0.00079 0.00079 -3.09850 D17 1.02824 -0.00001 0.00000 0.00079 0.00079 1.02902 D18 -0.98166 0.00000 0.00000 0.00099 0.00099 -0.98067 D19 1.17399 0.00001 0.00000 0.00100 0.00100 1.17499 D20 -0.98166 0.00000 0.00000 0.00099 0.00099 -0.98067 D21 -2.99157 0.00001 0.00000 0.00120 0.00120 -2.99036 D22 0.94369 -0.00002 0.00000 -0.00084 -0.00084 0.94284 D23 3.09935 -0.00001 0.00000 -0.00084 -0.00084 3.09850 D24 -1.17393 -0.00001 0.00000 -0.00106 -0.00106 -1.17499 D25 3.09935 -0.00001 0.00000 -0.00084 -0.00084 3.09850 D26 -1.02818 0.00001 0.00000 -0.00084 -0.00084 -1.02902 D27 0.98173 0.00000 0.00000 -0.00106 -0.00106 0.98067 D28 -1.17393 -0.00001 0.00000 -0.00106 -0.00106 -1.17499 D29 0.98173 0.00000 0.00000 -0.00106 -0.00106 0.98067 D30 2.99163 -0.00001 0.00000 -0.00127 -0.00127 2.99036 D31 1.56628 0.00001 0.00000 0.00079 0.00079 1.56706 D32 -0.39564 -0.00001 0.00000 0.00062 0.00062 -0.39501 D33 -2.85544 0.00001 0.00000 0.00055 0.00055 -2.85489 D34 -1.13751 0.00003 0.00000 0.00072 0.00072 -1.13679 D35 -3.09943 0.00001 0.00000 0.00055 0.00055 -3.09887 D36 0.72396 0.00002 0.00000 0.00048 0.00048 0.72444 D37 -1.56630 -0.00001 0.00000 -0.00076 -0.00076 -1.56706 D38 0.39560 0.00001 0.00000 -0.00059 -0.00059 0.39501 D39 2.85541 -0.00001 0.00000 -0.00053 -0.00053 2.85489 D40 1.13749 -0.00003 0.00000 -0.00070 -0.00070 1.13679 D41 3.09939 -0.00001 0.00000 -0.00052 -0.00052 3.09887 D42 -0.72398 -0.00002 0.00000 -0.00046 -0.00046 -0.72444 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001737 0.001800 YES RMS Displacement 0.000609 0.001200 YES Predicted change in Energy=-2.726618D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4076 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4077 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,14) 1.966 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,11) 1.966 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4077 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4076 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.655 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.655 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.8944 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2507 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9484 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6543 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4798 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.3905 -DE/DX = 0.0 ! ! A9 A(5,3,14) 97.7805 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.2506 -DE/DX = 0.0 ! ! A11 A(1,6,8) 117.948 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.6538 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4796 -DE/DX = 0.0 ! ! A14 A(7,6,11) 102.3914 -DE/DX = 0.0 ! ! A15 A(8,6,11) 97.7812 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.655 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.655 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.8944 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.6536 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.3915 -DE/DX = 0.0 ! ! A21 A(6,11,13) 97.781 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2507 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.948 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4797 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.6544 -DE/DX = 0.0 ! ! A26 A(3,14,15) 102.3905 -DE/DX = 0.0 ! ! A27 A(3,14,16) 97.7807 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.2507 -DE/DX = 0.0 ! ! A29 A(9,14,16) 117.9484 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4797 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.6661 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.6032 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -89.7425 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.5818 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -41.4811 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 65.1733 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -22.6683 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -163.6044 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 89.7409 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.5841 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 41.4798 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -65.1748 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.0662 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -177.5762 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 67.2649 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -177.5763 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 58.9137 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -56.2452 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 67.2648 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -56.2452 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -171.4041 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.0693 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 177.5795 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -67.2613 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 177.5794 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -58.9104 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 56.2488 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -67.2614 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 56.2488 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 171.408 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 89.741 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -22.6682 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -163.6046 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -65.1747 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.584 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 41.4796 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -89.7424 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 22.6662 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 163.603 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 65.1734 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 177.5819 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -41.4812 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431593 0.000900 -0.259053 2 1 0 -1.824326 0.001137 -1.276374 3 6 0 -0.948578 1.219015 0.255115 4 1 0 -1.309703 2.146138 -0.189748 5 1 0 -0.811729 1.299757 1.332052 6 6 0 -0.950092 -1.217808 0.255133 7 1 0 -1.312399 -2.144488 -0.189692 8 1 0 -0.813326 -1.298691 1.332071 9 6 0 1.431592 -0.000893 0.259053 10 1 0 1.824326 -0.001153 1.276375 11 6 0 0.948569 -1.218996 -0.255140 12 1 0 1.309716 -2.146132 0.189680 13 1 0 0.811699 -1.299702 -1.332077 14 6 0 0.950101 1.217826 -0.255108 15 1 0 1.312387 2.144495 0.189759 16 1 0 0.813356 1.298747 -1.332045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090496 0.000000 3 C 1.407648 2.143739 0.000000 4 H 2.149815 2.458989 1.089896 0.000000 5 H 2.145431 3.084746 1.088596 1.811136 0.000000 6 C 1.407651 2.143741 2.436823 3.412239 2.741720 7 H 2.149816 2.458995 3.412238 4.290627 3.798579 8 H 2.145430 3.084747 2.741709 3.798575 2.598449 9 C 2.909685 3.599798 2.674584 3.510822 2.806334 10 H 3.599798 4.452998 3.196995 4.072163 2.940111 11 C 2.674571 3.196966 3.131041 4.053171 3.458604 12 H 3.510823 4.072137 4.053194 5.042708 4.204722 13 H 2.806297 2.940053 3.458567 4.204649 4.060823 14 C 2.674582 3.196992 1.966039 2.443921 2.372727 15 H 3.510819 4.072161 2.443921 2.649413 2.555442 16 H 2.806334 2.940111 2.372729 2.555444 3.120627 6 7 8 9 10 6 C 0.000000 7 H 1.089896 0.000000 8 H 1.088596 1.811135 0.000000 9 C 2.674568 3.510821 2.806297 0.000000 10 H 3.196963 4.072134 2.940053 1.090496 0.000000 11 C 1.966035 2.443931 2.372733 1.407650 2.143741 12 H 2.443931 2.649418 2.555487 2.149817 2.458996 13 H 2.372730 2.555485 3.120639 2.145429 3.084746 14 C 3.131037 4.053190 3.458565 1.407649 2.143740 15 H 4.053167 5.042704 4.204647 2.149815 2.458988 16 H 3.458602 4.204720 4.060824 2.145432 3.084746 11 12 13 14 15 11 C 0.000000 12 H 1.089896 0.000000 13 H 1.088596 1.811135 0.000000 14 C 2.436823 3.412239 2.741708 0.000000 15 H 3.412238 4.290627 3.798574 1.089896 0.000000 16 H 2.741721 3.798580 2.598449 1.088596 1.811135 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 -1.431384 -0.000061 -0.260204 2 1 0 -1.823300 -0.000089 -1.277841 3 6 0 -0.949594 1.218375 0.254348 4 1 0 -1.310979 2.145257 -0.190807 5 1 0 -0.813664 1.299212 1.331395 6 6 0 -0.949486 -1.218447 0.254373 7 1 0 -1.310819 -2.145370 -0.190740 8 1 0 -0.813531 -1.299237 1.331421 9 6 0 1.431384 0.000052 0.260204 10 1 0 1.823299 0.000056 1.277841 11 6 0 0.949585 -1.218373 -0.254373 12 1 0 1.310991 -2.145267 0.190740 13 1 0 0.813634 -1.299173 -1.331420 14 6 0 0.949495 1.218450 -0.254348 15 1 0 1.310806 2.145360 0.190807 16 1 0 0.813561 1.299276 -1.331395 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5158759 4.0735917 2.4606809 ********************************************************************** 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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16935 Alpha occ. eigenvalues -- -10.16935 -0.80665 -0.74809 -0.69951 -0.62947 Alpha occ. eigenvalues -- -0.55624 -0.54157 -0.46978 -0.44887 -0.43223 Alpha occ. eigenvalues -- -0.40014 -0.37177 -0.36434 -0.35745 -0.34726 Alpha occ. eigenvalues -- -0.33450 -0.26439 -0.19334 Alpha virt. eigenvalues -- -0.01140 0.06398 0.10948 0.11179 0.13037 Alpha virt. eigenvalues -- 0.14660 0.15203 0.15427 0.18915 0.19158 Alpha virt. eigenvalues -- 0.19789 0.19921 0.22331 0.30413 0.31672 Alpha virt. eigenvalues -- 0.35228 0.35257 0.50262 0.51133 0.51632 Alpha virt. eigenvalues -- 0.52432 0.57507 0.57639 0.60942 0.62532 Alpha virt. eigenvalues -- 0.63416 0.64892 0.66890 0.74369 0.74756 Alpha virt. eigenvalues -- 0.79548 0.80622 0.81015 0.83906 0.85949 Alpha virt. eigenvalues -- 0.86126 0.87835 0.90606 0.93803 0.94159 Alpha virt. eigenvalues -- 0.94241 0.96051 0.97662 1.04784 1.16455 Alpha virt. eigenvalues -- 1.17994 1.22325 1.24583 1.37557 1.39583 Alpha virt. eigenvalues -- 1.40569 1.52892 1.56422 1.58507 1.71451 Alpha virt. eigenvalues -- 1.73375 1.74604 1.80050 1.81018 1.89186 Alpha virt. eigenvalues -- 1.95293 2.01555 2.04027 2.08545 2.08586 Alpha virt. eigenvalues -- 2.09171 2.24217 2.24536 2.26466 2.27479 Alpha virt. eigenvalues -- 2.28772 2.29558 2.31048 2.47249 2.51628 Alpha virt. eigenvalues -- 2.58691 2.59407 2.76212 2.79151 2.81266 Alpha virt. eigenvalues -- 2.84655 4.14456 4.25263 4.26663 4.42236 Alpha virt. eigenvalues -- 4.42303 4.50727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832338 0.377875 0.552735 -0.028108 -0.033075 0.552732 2 H 0.377875 0.616836 -0.053249 -0.007257 0.005615 -0.053249 3 C 0.552735 -0.053249 5.092209 0.359546 0.375430 -0.047633 4 H -0.028108 -0.007257 0.359546 0.577419 -0.041714 0.005482 5 H -0.033075 0.005615 0.375430 -0.041714 0.575664 -0.008056 6 C 0.552732 -0.053249 -0.047633 0.005482 -0.008056 5.092210 7 H -0.028107 -0.007257 0.005482 -0.000204 -0.000122 0.359546 8 H -0.033076 0.005615 -0.008056 -0.000122 0.004815 0.375429 9 C -0.055366 -0.000548 -0.040172 0.002180 -0.007692 -0.040172 10 H -0.000548 0.000027 -0.001127 -0.000048 0.001528 -0.001127 11 C -0.040172 -0.001127 -0.021682 0.000566 -0.000153 0.149011 12 H 0.002180 -0.000048 0.000566 -0.000002 -0.000044 -0.009437 13 H -0.007693 0.001528 -0.000153 -0.000044 0.000066 -0.023494 14 C -0.040173 -0.001127 0.149007 -0.009437 -0.023494 -0.021683 15 H 0.002180 -0.000048 -0.009437 -0.000797 -0.002095 0.000566 16 H -0.007692 0.001528 -0.023494 -0.002095 0.002420 -0.000153 7 8 9 10 11 12 1 C -0.028107 -0.033076 -0.055366 -0.000548 -0.040172 0.002180 2 H -0.007257 0.005615 -0.000548 0.000027 -0.001127 -0.000048 3 C 0.005482 -0.008056 -0.040172 -0.001127 -0.021682 0.000566 4 H -0.000204 -0.000122 0.002180 -0.000048 0.000566 -0.000002 5 H -0.000122 0.004815 -0.007692 0.001528 -0.000153 -0.000044 6 C 0.359546 0.375429 -0.040172 -0.001127 0.149011 -0.009437 7 H 0.577418 -0.041714 0.002180 -0.000048 -0.009437 -0.000797 8 H -0.041714 0.575666 -0.007693 0.001528 -0.023494 -0.002095 9 C 0.002180 -0.007693 4.832338 0.377875 0.552732 -0.028107 10 H -0.000048 0.001528 0.377875 0.616836 -0.053249 -0.007257 11 C -0.009437 -0.023494 0.552732 -0.053249 5.092209 0.359546 12 H -0.000797 -0.002095 -0.028107 -0.007257 0.359546 0.577418 13 H -0.002095 0.002420 -0.033076 0.005615 0.375429 -0.041714 14 C 0.000566 -0.000153 0.552735 -0.053249 -0.047633 0.005482 15 H -0.000002 -0.000044 -0.028108 -0.007257 0.005482 -0.000204 16 H -0.000044 0.000066 -0.033075 0.005615 -0.008056 -0.000122 13 14 15 16 1 C -0.007693 -0.040173 0.002180 -0.007692 2 H 0.001528 -0.001127 -0.000048 0.001528 3 C -0.000153 0.149007 -0.009437 -0.023494 4 H -0.000044 -0.009437 -0.000797 -0.002095 5 H 0.000066 -0.023494 -0.002095 0.002420 6 C -0.023494 -0.021683 0.000566 -0.000153 7 H -0.002095 0.000566 -0.000002 -0.000044 8 H 0.002420 -0.000153 -0.000044 0.000066 9 C -0.033076 0.552735 -0.028108 -0.033075 10 H 0.005615 -0.053249 -0.007257 0.005615 11 C 0.375429 -0.047633 0.005482 -0.008056 12 H -0.041714 0.005482 -0.000204 -0.000122 13 H 0.575665 -0.008056 -0.000122 0.004815 14 C -0.008056 5.092210 0.359546 0.375430 15 H -0.000122 0.359546 0.577419 -0.041714 16 H 0.004815 0.375430 -0.041714 0.575664 Mulliken charges: 1 1 C -0.046031 2 H 0.114887 3 C -0.329972 4 H 0.144636 5 H 0.150907 6 C -0.329970 7 H 0.144636 8 H 0.150906 9 C -0.046031 10 H 0.114887 11 C -0.329970 12 H 0.144636 13 H 0.150907 14 C -0.329972 15 H 0.144636 16 H 0.150907 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068856 3 C -0.034428 6 C -0.034428 9 C 0.068856 11 C -0.034427 14 C -0.034429 APT charges: 1 1 C -0.200244 2 H 0.009390 3 C 0.126508 4 H -0.001732 5 H -0.029348 6 C 0.126507 7 H -0.001732 8 H -0.029349 9 C -0.200244 10 H 0.009390 11 C 0.126508 12 H -0.001731 13 H -0.029349 14 C 0.126507 15 H -0.001732 16 H -0.029348 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.190854 3 C 0.095427 6 C 0.095426 9 C -0.190854 11 C 0.095428 14 C 0.095426 Electronic spatial extent (au): = 570.8349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4021 YY= -35.5147 ZZ= -36.3852 XY= -0.0003 XZ= 1.6710 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3015 YY= 2.5860 ZZ= 1.7155 XY= -0.0003 XZ= 1.6710 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7710 YYYY= -319.7249 ZZZZ= -91.3092 XXXY= -0.0019 XXXZ= 10.2041 YYYX= -0.0005 YYYZ= 0.0004 ZZZX= 1.4196 ZZZY= 0.0001 XXYY= -111.3670 XXZZ= -73.0738 YYZZ= -70.6259 XXYZ= 0.0001 YYXZ= 3.3096 ZZXY= 0.0000 N-N= 2.306648797495D+02 E-N=-1.003465063687D+03 KE= 2.321962072771D+02 Exact polarizability: 72.885 0.000 75.859 6.027 0.000 53.223 Approx polarizability: 136.824 0.001 119.443 14.568 0.001 78.975 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -569.2732 -1.9020 -0.0010 -0.0009 0.0005 9.5935 Low frequencies --- 13.0110 196.0206 263.0265 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.6302992 1.9379946 0.4009640 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 -- -569.2732 196.0206 263.0253 Red. masses -- 10.4948 2.1495 7.9884 Frc consts -- 2.0039 0.0487 0.3256 IR Inten -- 0.0869 0.8778 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 2 1 0.00 -0.03 0.00 0.00 0.21 0.00 0.15 0.00 0.00 3 6 0.45 0.04 -0.08 0.04 -0.03 0.15 0.38 0.00 -0.08 4 1 0.14 -0.03 0.01 0.01 0.05 0.33 0.24 -0.02 -0.04 5 1 -0.11 0.03 0.01 0.17 -0.20 0.15 0.14 0.04 -0.04 6 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 0.38 0.00 -0.08 7 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 0.24 0.02 -0.04 8 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 0.14 -0.04 -0.04 9 6 0.00 -0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 10 1 0.00 -0.03 0.00 0.00 0.21 0.00 -0.15 0.00 0.00 11 6 0.45 0.04 -0.08 0.04 -0.03 0.15 -0.38 0.00 0.08 12 1 0.14 -0.03 0.01 0.01 0.05 0.33 -0.24 0.02 0.04 13 1 -0.11 0.03 0.01 0.17 -0.20 0.15 -0.14 -0.04 0.04 14 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 -0.38 0.00 0.08 15 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 -0.24 -0.02 0.04 16 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 -0.14 0.04 0.04 4 5 6 A A A Frequencies -- 372.9255 387.7507 439.5120 Red. masses -- 1.9654 4.3091 1.7846 Frc consts -- 0.1610 0.3817 0.2031 IR Inten -- 3.4551 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 2 1 -0.34 0.00 0.25 0.00 0.11 0.00 -0.15 0.00 0.16 3 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 4 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 5 1 0.16 0.27 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 6 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 7 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 8 1 0.16 -0.27 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 9 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 10 1 -0.34 0.00 0.25 0.00 -0.11 0.00 0.15 0.00 -0.16 11 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 12 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 13 1 0.16 0.27 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 14 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 15 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 16 1 0.16 -0.27 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 7 8 9 A A A Frequencies -- 488.8815 516.3571 781.1011 Red. masses -- 1.5412 2.7701 1.3912 Frc consts -- 0.2170 0.4352 0.5001 IR Inten -- 1.4026 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.03 0.24 0.00 0.02 -0.11 0.00 0.05 2 1 0.39 0.00 -0.09 0.58 0.00 -0.12 0.47 0.00 -0.17 3 6 -0.05 0.06 0.01 -0.03 0.06 0.08 0.00 -0.03 0.02 4 1 0.00 -0.03 -0.23 -0.05 -0.01 -0.04 0.27 -0.02 -0.16 5 1 -0.20 0.25 0.01 -0.07 0.14 0.08 -0.12 0.08 0.03 6 6 -0.05 -0.06 0.01 -0.03 -0.06 0.08 0.00 0.03 0.02 7 1 0.00 0.03 -0.23 -0.05 0.01 -0.04 0.27 0.02 -0.16 8 1 -0.20 -0.25 0.01 -0.07 -0.14 0.08 -0.12 -0.08 0.03 9 6 0.10 0.00 0.03 -0.24 0.00 -0.02 0.11 0.00 -0.05 10 1 0.39 0.00 -0.09 -0.58 0.00 0.12 -0.47 0.00 0.17 11 6 -0.05 0.06 0.01 0.03 -0.06 -0.08 0.00 0.03 -0.02 12 1 0.00 -0.03 -0.23 0.05 0.01 0.04 -0.27 0.02 0.16 13 1 -0.20 0.25 0.01 0.07 -0.14 -0.08 0.12 -0.08 -0.03 14 6 -0.05 -0.06 0.01 0.03 0.06 -0.08 0.00 -0.03 -0.02 15 1 0.00 0.03 -0.23 0.05 -0.01 0.04 -0.27 -0.02 0.16 16 1 -0.20 -0.25 0.01 0.07 0.14 -0.08 0.12 0.08 -0.03 10 11 12 A A A Frequencies -- 791.2564 829.1460 883.9610 Red. masses -- 1.7380 1.1714 1.1205 Frc consts -- 0.6411 0.4745 0.5159 IR Inten -- 169.1457 0.0000 30.1499 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 -0.04 0.00 2 1 -0.40 0.00 0.19 0.00 -0.07 0.00 0.00 -0.17 0.00 3 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 0.04 -0.02 4 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 -0.40 0.01 0.22 5 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 -0.10 -0.12 0.01 6 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 0.04 0.02 7 1 -0.33 0.03 0.11 0.19 0.12 -0.27 0.40 0.01 -0.22 8 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 0.10 -0.12 -0.01 9 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 10 1 -0.40 0.00 0.19 0.00 0.07 0.00 0.00 -0.17 0.00 11 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 0.04 -0.02 12 1 -0.33 -0.03 0.11 0.19 -0.12 -0.27 -0.40 0.01 0.22 13 1 0.11 -0.04 -0.02 -0.27 0.21 0.07 -0.10 -0.12 0.01 14 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 0.04 0.02 15 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 0.40 0.01 -0.22 16 1 0.11 0.04 -0.02 0.27 0.21 -0.07 0.10 -0.12 -0.01 13 14 15 A A A Frequencies -- 941.0439 988.7544 989.6678 Red. masses -- 1.2557 1.6924 1.1749 Frc consts -- 0.6552 0.9748 0.6780 IR Inten -- 1.0749 0.0000 18.7951 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 2 1 0.00 0.19 0.00 -0.32 0.00 0.16 0.43 0.00 -0.14 3 6 0.01 0.00 0.07 -0.02 -0.10 0.03 -0.01 0.04 -0.03 4 1 -0.19 -0.19 -0.16 0.25 -0.15 -0.27 -0.19 0.07 0.18 5 1 -0.20 0.29 0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 6 6 -0.01 0.00 -0.07 -0.02 0.10 0.03 -0.01 -0.04 -0.03 7 1 0.19 -0.19 0.16 0.25 0.15 -0.27 -0.19 -0.07 0.18 8 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 9 6 0.00 -0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 10 1 0.00 0.19 0.00 0.32 0.00 -0.16 0.43 0.00 -0.14 11 6 0.01 0.00 0.07 0.02 0.10 -0.03 -0.01 0.04 -0.03 12 1 -0.19 -0.19 -0.16 -0.25 0.15 0.27 -0.19 0.07 0.18 13 1 -0.20 0.29 0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 14 6 -0.01 0.00 -0.07 0.02 -0.10 -0.03 -0.01 -0.04 -0.03 15 1 0.19 -0.19 0.16 -0.25 -0.15 0.27 -0.19 -0.07 0.18 16 1 0.20 0.29 -0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 16 17 18 A A A Frequencies -- 1001.4902 1036.5291 1053.6538 Red. masses -- 1.0380 1.6611 1.2768 Frc consts -- 0.6134 1.0515 0.8352 IR Inten -- 0.0000 0.2597 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 2 1 0.00 -0.28 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 3 6 -0.01 0.01 -0.02 -0.03 0.11 0.01 0.02 -0.07 -0.01 4 1 0.26 0.16 0.07 0.33 0.30 0.12 -0.38 -0.24 -0.05 5 1 -0.24 -0.23 0.03 0.07 -0.04 0.02 -0.19 0.01 0.02 6 6 0.01 0.01 0.02 -0.03 -0.11 0.01 0.02 0.07 -0.01 7 1 -0.26 0.16 -0.07 0.33 -0.30 0.12 -0.38 0.24 -0.05 8 1 0.24 -0.23 -0.03 0.07 0.04 0.02 -0.19 -0.01 0.02 9 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 10 1 0.00 0.28 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 11 6 0.01 -0.01 0.02 -0.03 0.11 0.01 -0.02 0.07 0.01 12 1 -0.26 -0.16 -0.07 0.33 0.30 0.12 0.38 0.24 0.05 13 1 0.24 0.23 -0.03 0.07 -0.04 0.02 0.19 -0.01 -0.02 14 6 -0.01 -0.01 -0.02 -0.03 -0.11 0.01 -0.02 -0.07 0.01 15 1 0.26 -0.16 0.07 0.33 -0.30 0.12 0.38 -0.24 0.05 16 1 -0.24 0.23 0.03 0.07 0.04 0.02 0.19 0.01 -0.02 19 20 21 A A A Frequencies -- 1056.3027 1127.6010 1128.0922 Red. masses -- 1.0478 1.2300 1.2076 Frc consts -- 0.6888 0.9215 0.9055 IR Inten -- 1.5454 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.04 2 1 0.00 -0.16 0.00 0.00 0.03 0.00 -0.26 0.00 0.06 3 6 -0.01 0.01 0.02 -0.06 -0.02 0.02 0.03 0.03 0.05 4 1 0.20 0.09 0.02 0.34 0.08 -0.08 0.08 0.04 0.01 5 1 -0.41 -0.12 0.09 0.33 0.06 -0.04 -0.43 0.02 0.12 6 6 0.01 0.01 -0.02 0.06 -0.02 -0.02 0.03 -0.03 0.05 7 1 -0.20 0.09 -0.02 -0.34 0.08 0.08 0.08 -0.04 0.01 8 1 0.41 -0.12 -0.09 -0.33 0.06 0.04 -0.43 -0.02 0.12 9 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.01 0.00 0.04 10 1 0.00 -0.16 0.00 0.00 -0.03 0.00 0.26 0.00 -0.06 11 6 -0.01 0.01 0.02 0.06 0.02 -0.02 -0.03 -0.03 -0.05 12 1 0.20 0.09 0.02 -0.34 -0.08 0.08 -0.08 -0.04 -0.01 13 1 -0.41 -0.12 0.09 -0.33 -0.06 0.04 0.43 -0.02 -0.12 14 6 0.01 0.01 -0.02 -0.06 0.02 0.02 -0.03 0.03 -0.05 15 1 -0.20 0.09 -0.02 0.34 -0.08 -0.08 -0.08 0.04 -0.01 16 1 0.41 -0.12 -0.09 0.33 -0.06 -0.04 0.43 0.02 -0.12 22 23 24 A A A Frequencies -- 1160.2093 1259.2699 1271.7126 Red. masses -- 1.3772 1.4139 1.8657 Frc consts -- 1.0922 1.3210 1.7777 IR Inten -- 0.5210 1.4915 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 0.14 2 1 0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 0.16 3 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 4 1 0.18 -0.06 -0.15 -0.09 -0.07 -0.03 0.13 0.08 0.03 5 1 0.41 0.12 -0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.03 6 6 -0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 7 1 0.18 0.06 -0.15 0.09 -0.07 0.03 0.13 -0.08 0.03 8 1 0.41 -0.12 -0.06 0.18 -0.21 0.02 -0.20 0.39 -0.03 9 6 0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 10 1 0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 11 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 12 1 0.18 -0.06 -0.15 -0.09 -0.07 -0.03 -0.13 -0.08 -0.03 13 1 0.41 0.12 -0.06 -0.18 -0.21 -0.02 0.20 0.39 0.03 14 6 -0.06 0.06 0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 15 1 0.18 0.06 -0.15 0.09 -0.07 0.03 -0.13 0.08 -0.03 16 1 0.41 -0.11 -0.06 0.18 -0.21 0.02 0.20 -0.39 0.03 25 26 27 A A A Frequencies -- 1296.4612 1301.6231 1439.2255 Red. masses -- 1.2905 2.0199 1.4158 Frc consts -- 1.2780 2.0163 1.7278 IR Inten -- 0.0000 1.6812 0.5745 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 2 1 0.00 -0.61 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 3 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 4 1 -0.05 0.02 0.05 0.22 0.07 -0.04 -0.10 -0.20 -0.24 5 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 6 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 7 1 0.05 0.02 -0.05 0.22 -0.07 -0.04 0.10 -0.20 0.24 8 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 9 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 10 1 0.00 0.61 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 11 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 12 1 0.05 -0.02 -0.05 0.22 0.07 -0.04 -0.10 -0.20 -0.24 13 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 14 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 15 1 -0.05 -0.02 0.05 0.22 -0.07 -0.04 0.10 -0.20 0.24 16 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 28 29 30 A A A Frequencies -- 1472.8371 1549.8328 1550.8032 Red. masses -- 1.2323 1.2583 1.2354 Frc consts -- 1.5750 1.7808 1.7506 IR Inten -- 0.0000 7.3691 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.03 0.00 0.02 -0.02 0.00 -0.02 2 1 0.00 0.26 0.00 0.01 0.00 0.04 -0.02 0.00 -0.03 3 6 0.01 0.00 -0.02 -0.01 -0.06 -0.03 0.01 0.06 0.03 4 1 0.06 0.19 0.30 0.07 0.15 0.32 -0.05 -0.15 -0.33 5 1 -0.10 0.26 -0.01 -0.09 0.32 -0.05 0.09 -0.32 0.05 6 6 -0.01 0.00 0.02 -0.01 0.06 -0.03 0.01 -0.06 0.04 7 1 -0.06 0.19 -0.30 0.07 -0.15 0.32 -0.05 0.15 -0.33 8 1 0.10 0.26 0.01 -0.09 -0.32 -0.05 0.09 0.32 0.05 9 6 0.00 0.09 0.00 0.03 0.00 0.02 0.02 0.00 0.02 10 1 0.00 -0.26 0.00 0.01 0.00 0.04 0.02 0.00 0.03 11 6 -0.01 0.00 0.02 -0.01 -0.06 -0.03 -0.01 -0.06 -0.04 12 1 -0.06 -0.19 -0.30 0.07 0.15 0.32 0.05 0.15 0.33 13 1 0.10 -0.26 0.01 -0.09 0.32 -0.05 -0.09 0.32 -0.05 14 6 0.01 0.00 -0.02 -0.01 0.06 -0.03 -0.01 0.06 -0.03 15 1 0.06 -0.19 0.30 0.07 -0.15 0.32 0.05 -0.15 0.33 16 1 -0.10 -0.26 -0.01 -0.09 -0.32 -0.05 -0.09 -0.32 -0.05 31 32 33 A A A Frequencies -- 1556.4731 1609.1165 3127.2942 Red. masses -- 1.6026 2.9002 1.0584 Frc consts -- 2.2874 4.4243 6.0988 IR Inten -- 0.0015 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 2 1 0.00 -0.21 0.00 0.00 0.32 0.00 0.00 0.00 0.00 3 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 0.03 0.02 4 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 0.11 -0.30 0.16 5 1 -0.11 0.34 -0.04 0.04 -0.31 0.07 -0.05 -0.02 -0.34 6 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 0.03 -0.02 7 1 0.01 0.07 -0.29 0.03 -0.01 0.22 -0.11 -0.30 -0.16 8 1 0.11 0.34 0.04 -0.04 -0.31 -0.07 0.05 -0.02 0.34 9 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 10 1 0.00 -0.21 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 11 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 -0.03 -0.02 12 1 -0.01 0.07 0.29 0.03 0.01 0.22 -0.11 0.30 -0.16 13 1 -0.11 0.34 -0.04 -0.04 0.31 -0.07 0.05 0.02 0.34 14 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 -0.03 0.02 15 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 0.11 0.30 0.16 16 1 0.11 0.34 0.04 0.04 0.31 0.07 -0.05 0.02 -0.34 34 35 36 A A A Frequencies -- 3128.2785 3131.5140 3132.0347 Red. masses -- 1.0586 1.0574 1.0602 Frc consts -- 6.1038 6.1091 6.1278 IR Inten -- 25.3072 52.9579 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 2 1 -0.08 0.00 -0.20 0.00 0.00 0.00 0.11 0.00 0.28 3 6 -0.01 0.03 0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 4 1 0.12 -0.31 0.16 -0.11 0.29 -0.15 -0.11 0.29 -0.15 5 1 -0.05 -0.01 -0.29 0.05 0.02 0.35 0.05 0.01 0.28 6 6 -0.01 -0.03 0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 7 1 0.12 0.31 0.16 0.11 0.29 0.15 -0.11 -0.29 -0.15 8 1 -0.05 0.01 -0.29 -0.05 0.02 -0.35 0.05 -0.01 0.28 9 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.02 10 1 -0.08 0.00 -0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 11 6 -0.01 0.03 0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 12 1 0.12 -0.31 0.16 -0.11 0.29 -0.15 0.11 -0.29 0.15 13 1 -0.05 -0.01 -0.29 0.05 0.02 0.35 -0.05 -0.01 -0.28 14 6 -0.01 -0.03 0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 15 1 0.12 0.31 0.16 0.11 0.29 0.15 0.11 0.29 0.15 16 1 -0.05 0.01 -0.30 -0.05 0.02 -0.35 -0.05 0.01 -0.28 37 38 39 A A A Frequencies -- 3143.1036 3144.3469 3195.6304 Red. masses -- 1.0885 1.0860 1.1148 Frc consts -- 6.3358 6.3263 6.7075 IR Inten -- 21.7233 0.0000 11.2059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 0.02 -0.04 4 1 0.01 -0.03 0.02 0.03 -0.07 0.04 0.12 -0.30 0.14 5 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.22 0.05 0.03 0.34 6 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 0.01 0.03 0.02 0.03 0.07 0.04 -0.12 -0.30 -0.14 8 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 -0.05 0.03 -0.34 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 11 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 0.12 -0.30 0.14 13 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 0.05 0.03 0.34 14 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 -0.12 -0.30 -0.14 16 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 -0.05 0.03 -0.34 40 41 42 A A A Frequencies -- 3198.9440 3199.7891 3201.9909 Red. masses -- 1.1143 1.1139 1.1120 Frc consts -- 6.7185 6.7193 6.7172 IR Inten -- 0.0000 0.0000 62.0910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 4 1 0.11 -0.30 0.14 -0.11 0.29 -0.14 -0.11 0.28 -0.13 5 1 0.05 0.03 0.34 -0.05 -0.03 -0.36 -0.05 -0.03 -0.35 6 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.11 0.30 0.14 0.11 0.29 0.14 -0.11 -0.28 -0.13 8 1 0.05 -0.03 0.34 0.05 -0.03 0.36 -0.05 0.03 -0.35 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 12 1 -0.11 0.30 -0.14 0.11 -0.29 0.14 -0.11 0.28 -0.13 13 1 -0.05 -0.03 -0.34 0.05 0.03 0.36 -0.05 -0.03 -0.35 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.11 -0.30 -0.14 -0.11 -0.29 -0.14 -0.11 -0.28 -0.13 16 1 -0.05 0.03 -0.34 -0.05 0.03 -0.35 -0.05 0.03 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.64366 443.03439 733.43163 X 0.99990 -0.00003 0.01409 Y 0.00003 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21673 0.19550 0.11809 Rotational constants (GHZ): 4.51588 4.07359 2.46068 1 imaginary frequencies ignored. Zero-point vibrational energy 372897.3 (Joules/Mol) 89.12460 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 282.03 378.43 536.56 557.89 632.36 (Kelvin) 703.39 742.92 1123.83 1138.44 1192.95 1271.82 1353.95 1422.60 1423.91 1440.92 1491.33 1515.97 1519.78 1622.36 1623.07 1669.28 1811.81 1829.71 1865.32 1872.74 2070.72 2119.08 2229.86 2231.26 2239.41 2315.16 4499.47 4500.89 4505.54 4506.29 4522.22 4524.01 4597.79 4602.56 4603.78 4606.94 Zero-point correction= 0.142029 (Hartree/Particle) Thermal correction to Energy= 0.147956 Thermal correction to Enthalpy= 0.148900 Thermal correction to Gibbs Free Energy= 0.113138 Sum of electronic and zero-point Energies= -234.414902 Sum of electronic and thermal Energies= -234.408975 Sum of electronic and thermal Enthalpies= -234.408031 Sum of electronic and thermal Free Energies= -234.443792 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.844 23.288 75.267 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.365 Vibrational 91.066 17.326 9.772 Vibration 1 0.636 1.845 2.170 Vibration 2 0.670 1.741 1.642 Vibration 3 0.744 1.528 1.068 Vibration 4 0.756 1.496 1.009 Vibration 5 0.800 1.384 0.828 Vibration 6 0.845 1.275 0.687 Vibration 7 0.871 1.214 0.618 Q Log10(Q) Ln(Q) Total Bot 0.912071D-52 -52.039971 -119.826462 Total V=0 0.194417D+14 13.288734 30.598441 Vib (Bot) 0.241908D-64 -64.616350 -148.784644 Vib (Bot) 1 0.101875D+01 0.008068 0.018576 Vib (Bot) 2 0.737349D+00 -0.132327 -0.304694 Vib (Bot) 3 0.487214D+00 -0.312280 -0.719051 Vib (Bot) 4 0.463750D+00 -0.333716 -0.768409 Vib (Bot) 5 0.393478D+00 -0.405080 -0.932730 Vib (Bot) 6 0.339485D+00 -0.469180 -1.080327 Vib (Bot) 7 0.313644D+00 -0.503563 -1.159496 Vib (V=0) 0.515650D+01 0.712355 1.640259 Vib (V=0) 1 0.163484D+01 0.213474 0.491542 Vib (V=0) 2 0.139089D+01 0.143292 0.329943 Vib (V=0) 3 0.119812D+01 0.078502 0.180757 Vib (V=0) 4 0.118196D+01 0.072601 0.167171 Vib (V=0) 5 0.113626D+01 0.055477 0.127741 Vib (V=0) 6 0.110436D+01 0.043110 0.099265 Vib (V=0) 7 0.109023D+01 0.037519 0.086390 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128998D+06 5.110581 11.767549 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068684 -0.000000248 0.000082705 2 1 -0.000008580 -0.000000095 -0.000006527 3 6 -0.000021965 -0.000003408 -0.000064463 4 1 -0.000009498 0.000004570 0.000002448 5 1 -0.000010225 0.000021913 0.000001468 6 6 -0.000022242 0.000003864 -0.000064585 7 1 -0.000008536 -0.000004586 0.000001872 8 1 -0.000010255 -0.000022218 0.000001310 9 6 0.000068695 -0.000000031 -0.000082710 10 1 0.000008582 -0.000000079 0.000006533 11 6 0.000021624 0.000004037 0.000064616 12 1 0.000008574 -0.000004580 -0.000001878 13 1 0.000010409 -0.000022314 -0.000001405 14 6 0.000022572 -0.000003213 0.000064440 15 1 0.000009458 0.000004571 -0.000002443 16 1 0.000010070 0.000021816 -0.000001381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082710 RMS 0.000030556 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RB3LYP|6-31G(d)|C6H10|SA4213|08-De c-2015|0||# opt=(calcall,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||OptFreq_Chair_TSBerny_ReOptimisation_631 Gd||0,1|C,-1.4315925223,0.0009004979,-0.259053291|H,-1.8243258615,0.00 11370609,-1.2763744945|C,-0.9485779098,1.2190145961,0.2551145755|H,-1. 3097034533,2.1461383634,-0.1897476288|H,-0.8117286915,1.2997572852,1.3 320517324|C,-0.9500917258,-1.2178076437,0.2551331978|H,-1.3123993749,- 2.144488151,-0.189691898|H,-0.8133255011,-1.298691155,1.3320707035|C,1 .4315924628,-0.0008934565,0.259053333|H,1.8243257158,-0.0011534666,1.2 763745494|C,0.9485689627,-1.2189957635,-0.2551396882|H,1.3097157779,-2 .1461316223,0.1896803857|H,0.8116988186,-1.2997015949,-1.3320771765|C, 0.950100724,1.2178264273,-0.2551081118|H,1.3123870586,2.1444948945,0.1 897590949|H,0.8133555197,1.2987467283,-1.3320452832||Version=EM64W-G09 RevD.01|State=1-A|HF=-234.5569308|RMSD=7.769e-009|RMSF=3.056e-005|Zero Point=0.1420291|Thermal=0.1479561|Dipole=0.0000002,-0.0000008,0.|Dipol eDeriv=-0.695344,0.0004442,0.0277332,0.0004509,0.0237164,-0.0000172,0. 2987112,-0.0001797,0.0708958,0.1312409,-0.0000744,-0.0410869,-0.000075 3,0.0124124,0.0000246,-0.138039,0.0000847,-0.1154825,0.2142841,-0.0463 097,0.0456098,-0.1380235,0.0523532,-0.063892,-0.0797896,0.0789562,0.11 28854,0.0582153,0.1227776,-0.0113706,0.058366,-0.0824012,0.034318,-0.0 191494,0.0296952,0.0189891,0.0095748,0.009715,-0.0275717,0.0290518,0.0 11962,0.0128448,0.0186451,-0.0426405,-0.1095805,0.214523,0.0461075,0.0 456868,0.1378177,0.0521172,0.0638359,-0.0798927,-0.078872,0.1128817,0. 057984,-0.1229605,-0.0114122,-0.0585438,-0.0821724,-0.0343006,-0.01918 36,-0.0296639,0.0189937,0.0095219,-0.0097086,-0.0275884,-0.0290469,0.0 120124,-0.0128146,0.018698,0.0426151,-0.1095827,-0.6953439,0.0004577,0 .0277332,0.0004453,0.0237165,-0.0000181,0.2987112,-0.0001945,0.0708958 ,0.1312409,-0.000074,-0.0410869,-0.0000725,0.0124124,0.0000275,-0.1380 39,0.0000887,-0.1154825,0.2142934,-0.0463109,0.045607,-0.1380192,0.052 3499,-0.0638931,-0.079795,0.0789715,0.1128815,0.058211,0.1227842,-0.01 13687,0.0583681,-0.0823995,0.0343142,-0.0191461,0.0296874,0.0189943,0. 0095706,0.0097116,-0.0275729,0.0290499,0.011964,0.0128498,0.0186448,-0 .0426377,-0.1095825,0.2145135,0.0461064,0.0456896,0.1378221,0.0521204, 0.0638347,-0.0798873,-0.0788566,0.1128856,0.0579883,-0.122954,-0.01141 41,-0.0585418,-0.0821742,-0.0343044,-0.0191869,-0.0296717,0.0189884,0. 0095262,-0.009712,-0.0275871,-0.0290488,0.0120104,-0.0128096,0.0186983 ,0.0426179,-0.1095807|Polar=72.8949326,0.0018025,75.8586546,6.0107303, -0.003696,53.2136511|PG=C01 [X(C6H10)]|NImag=1||0.27951737,0.00023477, 0.65250514,0.20800678,-0.00012826,0.56831103,-0.06945241,0.00000624,-0 .09250499,0.06754112,0.00000655,-0.05760638,0.00005584,-0.00000378,0.0 6011003,-0.10362195,0.00006284,-0.28860797,0.11225604,-0.00006792,0.30 461123,-0.07334282,-0.01741040,-0.04836312,-0.00080751,-0.00849375,-0. 00335582,0.11805336,-0.07476343,-0.27490208,-0.09233304,0.00042208,0.0 0158216,0.00116574,-0.04040424,0.67155935,-0.05341393,-0.08531819,-0.1 4124689,-0.01037659,-0.02904118,-0.00982639,0.14271376,0.02019116,0.60 298408,0.00661727,-0.01686042,0.00655801,-0.00327176,0.00063485,0.0019 2600,-0.06307480,0.08783824,-0.04645779,0.06964526,0.01275171,-0.01880 639,0.01382223,-0.00039623,0.00127107,-0.00005959,0.07649757,-0.253049 93,0.09627388,-0.08388946,0.27021831,0.00604273,-0.00862242,0.00621716 ,0.00186366,0.00027179,0.00044996,-0.04704271,0.09591400,-0.10311016,0 .04672480,-0.10506753,0.10302379,-0.00404611,-0.01017931,-0.01600410,0 .00445124,-0.00324204,-0.00310048,-0.02807473,0.00607840,-0.03675160,- 0.00108598,-0.00156214,-0.01053766,0.04748275,-0.00394220,0.00174741,- 0.02858859,-0.00089019,-0.00422225,-0.00221945,-0.00223971,-0.05797234 ,-0.01449924,0.00239217,0.00387487,0.02634850,0.00325987,0.05532643,-0 .00142228,0.00233464,-0.00888065,-0.00127017,-0.00166340,0.00110570,-0 .04608971,-0.01820486,-0.32767624,-0.00108926,-0.00177304,-0.00978322, 0.04508244,0.01971897,0.34576386,-0.07322859,0.01715769,-0.04824830,-0 .00079816,0.00849680,-0.00335711,0.05201074,0.02051404,0.00856406,0.00 015329,-0.00346398,-0.00052978,-0.00745008,-0.00072872,0.00174341,0.11 816242,0.07450995,-0.27500897,0.09239322,-0.00041900,0.00157267,-0.001 16189,-0.02064518,-0.05247339,0.00617921,-0.00092639,-0.00384457,-0.00 276531,0.00411706,0.00130513,0.00001176,0.04110536,0.67145187,-0.05330 904,0.08538694,-0.14124828,-0.01034028,0.02905390,-0.00982698,0.008555 32,-0.00618956,0.01228152,-0.00337318,-0.00348506,0.00058742,0.0006726 9,-0.00057578,0.00080542,0.14269610,-0.02037109,0.60297787,0.00662251, 0.01682931,0.00654030,-0.00327193,-0.00062917,0.00192600,0.00015832,0. 00092141,-0.00336894,0.00037337,0.00057702,-0.00028317,-0.00007450,-0. 00030149,-0.00056395,-0.06328445,-0.08808197,-0.04657738,0.06985929,-0 .01278375,-0.01881162,-0.01382961,0.00040208,0.00127137,0.00005712,0.0 0345879,-0.00384997,0.00348950,-0.00057906,-0.00132195,-0.00073750,-0. 00002313,0.00018951,-0.00001565,-0.07674079,-0.25284766,-0.09620879,0. 08414617,0.27001231,0.00605393,0.00861472,0.00621698,0.00186334,-0.000 27417,0.00044993,-0.00052622,0.00276608,0.00058749,-0.00028226,0.00073 786,0.00074133,-0.00007224,0.00058234,0.00045670,-0.04716210,-0.095847 55,-0.10310194,0.04685553,0.10500151,0.10301500,-0.00402862,0.01018538 ,-0.01596864,0.00445631,0.00323117,-0.00309768,-0.00745376,-0.00410590 ,0.00067330,-0.00007418,0.00002344,-0.00007290,0.00147371,0.00000225,0 .00067988,-0.02808233,-0.00611605,-0.03673843,-0.00108719,0.00156811,- 0.01057106,0.04747669,0.00394989,0.00173028,0.02860856,0.00087932,-0.0 0422739,0.00222348,0.00073980,0.00130940,0.00057483,0.00030176,0.00018 911,-0.00058220,-0.00000442,-0.00031863,-0.00075596,0.00220113,-0.0579 6643,0.01453737,-0.00238640,0.00387519,-0.02633565,-0.00324890,0.05533 368,-0.00142530,-0.00233332,-0.00888120,-0.00126827,0.00166504,0.00110 570,0.00174366,-0.00001386,0.00080542,-0.00056394,0.00001637,0.0004567 2,0.00068075,0.00075512,0.00008448,-0.04607181,0.01825514,-0.32767488, -0.00108710,0.00177397,-0.00978232,0.04506272,-0.01976723,0.34576270,- 0.01446815,-0.00003041,0.00047301,0.00071963,-0.00000076,0.00015558,-0 .02714792,0.00140451,-0.00369977,-0.00135216,0.00042002,0.00064356,0.0 0109008,0.00165540,-0.00071046,-0.02724761,-0.00133763,-0.00370064,-0. 00134990,-0.00041844,0.00064130,0.00109742,-0.00165635,-0.00071352,0.2 7951734,-0.00003042,-0.06304538,0.00000017,-0.00000096,-0.00048561,-0. 00000001,0.07804293,0.02602476,0.00080665,-0.00216545,-0.00008968,0.00 183909,-0.00759610,0.00036218,0.00243720,-0.07797627,0.02612375,-0.000 80113,0.00216698,-0.00009194,-0.00184002,0.00759472,0.00035453,-0.0024 3645,0.00023082,0.65250522,0.00047301,-0.00000111,0.00579487,-0.000651 95,0.00000041,0.00043188,-0.00472888,-0.00679479,0.00063260,0.00198693 ,-0.00040186,-0.00070227,0.00281835,-0.00179102,0.00101625,-0.00472195 ,0.00680171,0.00063281,0.00198760,0.00039932,-0.00070250,0.00282094,0. 00178755,0.00101619,0.20800678,-0.00013091,0.56831111,0.00071963,-0.00 000052,-0.00065195,-0.00043906,0.00000024,0.00020523,0.00047233,-0.000 01557,-0.00043242,0.00001448,-0.00001694,0.00003075,-0.00005081,-0.000 17858,0.00051357,0.00047270,0.00001509,-0.00043255,0.00001471,0.000016 98,0.00003086,-0.00005091,0.00017872,0.00051379,-0.06945239,0.00000914 ,-0.09250498,0.06754111,-0.00000075,-0.00048561,0.00000040,0.00000025, -0.00004795,-0.00000012,0.00020680,0.00028773,0.00000305,-0.00019835,0 .00002855,-0.00007614,0.00025101,0.00007480,-0.00014118,-0.00020698,0. 00028803,-0.00000246,0.00019839,0.00002827,0.00007608,-0.00025086,0.00 007490,0.00014056,0.00000887,-0.05760639,0.00006106,-0.00000612,0.0601 1003,0.00015558,-0.00000020,0.00043188,0.00020523,-0.00000014,-0.00002 120,0.00047218,0.00011635,-0.00030546,-0.00005310,-0.00000450,0.000218 34,-0.00038670,0.00018496,0.00015115,0.00047182,-0.00011678,-0.0003054 2,-0.00005306,0.00000455,0.00021835,-0.00038696,-0.00018445,0.00015118 ,-0.10362194,0.00006792,-0.28860800,0.11225603,-0.00007371,0.30461127, -0.02714851,0.07804284,-0.00473000,0.00047290,0.00020675,0.00047197,-0 .04825289,-0.02657607,-0.00378483,0.00195879,-0.00041486,-0.00187038,0 .00456092,-0.00005438,-0.00163063,0.09817833,-0.04203477,-0.00604795,- 0.01122705,0.00095066,0.00587381,-0.01601050,-0.00162263,0.00407944,-0 .07334369,-0.01740979,-0.04836404,-0.00080831,-0.00849383,-0.00335573, 0.11806091,0.00140450,0.02602434,-0.00679568,-0.00001532,0.00028779,0. 00011620,-0.02657612,-0.01611200,-0.00005349,0.00144621,0.00060861,-0. 00093772,0.00308621,0.00017235,-0.00103023,0.04185726,-0.04331521,-0.0 0149208,-0.01191450,0.00072429,0.00529256,-0.00578819,-0.00059383,0.00 160360,-0.07476219,-0.27489394,-0.09233378,0.00042199,0.00158291,0.001 16615,-0.04041253,0.67155499,-0.00369970,0.00080587,0.00063277,-0.0004 3254,0.00000301,-0.00030542,-0.00378423,-0.00005308,-0.00009632,-0.000 24206,0.00005477,0.00007397,-0.00016051,0.00003330,0.00028992,-0.00604 582,0.00149971,-0.03323164,-0.00466339,-0.00026825,0.00161456,0.017445 14,0.00007467,-0.00377801,-0.05341630,-0.08532118,-0.14124931,-0.01037 658,-0.02904092,-0.00982715,0.14272207,0.02019285,0.60297835,-0.001352 10,-0.00216539,0.00198709,0.00001445,-0.00019837,-0.00005306,0.0019589 0,0.00144632,-0.00024200,-0.00027529,-0.00004130,0.00006396,-0.0003052 8,-0.00003251,0.00011518,-0.01121326,0.01192947,-0.00466301,0.00055858 ,-0.00022798,-0.00066020,0.00133180,0.00037812,0.00001021,0.00661741,- 0.01686108,0.00655753,-0.00327164,0.00063483,0.00192593,-0.06307844,0. 08784453,-0.04645642,0.06964888,0.00042002,-0.00008975,-0.00040180,-0. 00001696,0.00002854,-0.00000448,-0.00041479,0.00060869,0.00005477,-0.0 0004130,-0.00000779,-0.00000691,0.00003136,-0.00004779,0.00003312,-0.0 0093575,0.00071057,0.00027407,0.00022761,0.00026515,-0.00003298,0.0001 9169,0.00000206,-0.00038092,0.01275188,-0.01880650,0.01382128,-0.00039 640,0.00127107,-0.00005953,0.07650347,-0.25305498,0.09626630,-0.083895 58,0.27022399,0.00064361,0.00183920,-0.00070249,0.00003077,-0.00007612 ,0.00021835,-0.00187052,-0.00093780,0.00007395,0.00006396,-0.00000692, -0.00004528,0.00024980,-0.00000713,-0.00011103,0.00586716,-0.00529992, 0.00161454,-0.00066015,0.00003381,0.00005032,-0.00048951,-0.00030480,0 .00031847,0.00604323,-0.00862244,0.00621702,0.00186368,0.00027185,0.00 044992,-0.04704169,0.09590581,-0.10310096,0.04672361,-0.10505926,0.103 01385,0.00109000,-0.00759565,0.00281867,-0.00005083,0.00025102,-0.0003 8673,0.00456051,0.00308590,-0.00016047,-0.00030521,0.00003138,0.000249 75,-0.00057692,-0.00001947,0.00011979,-0.01600123,0.00580738,0.0174450 8,0.00133109,-0.00019335,-0.00048913,-0.00272308,0.00018815,0.00043400 ,-0.00404630,-0.01017806,-0.01600447,0.00445117,-0.00324200,-0.0031004 7,-0.02807760,0.00607879,-0.03675739,-0.00108617,-0.00156184,-0.010538 07,0.04748494,0.00165550,0.00036196,-0.00179110,-0.00017857,0.00007481 ,0.00018494,-0.00005422,0.00017245,0.00003329,-0.00003252,-0.00004780, -0.00000712,-0.00001948,0.00001498,0.00006308,0.00164184,-0.00060309,- 0.00009649,-0.00037978,0.00000277,0.00030541,-0.00018463,0.00009374,-0 .00021390,-0.00394270,0.00174811,-0.02858850,-0.00089016,-0.00422222,- 0.00221963,-0.00223831,-0.05797113,-0.01448976,0.00239265,0.00387403,0 .02634892,0.00325846,0.05532528,-0.00071045,0.00243737,0.00101619,0.00 051362,-0.00014120,0.00015118,-0.00163081,-0.00103034,0.00028993,0.000 11518,0.00003311,-0.00011103,0.00011982,0.00006308,-0.00004641,0.00407 749,-0.00160871,-0.00377806,0.00001067,0.00038091,0.00031848,0.0004342 7,0.00021336,0.00028305,-0.00142241,0.00233519,-0.00888133,-0.00127037 ,-0.00166348,0.00110569,-0.04609540,-0.01819591,-0.32767518,-0.0010893 1,-0.00177254,-0.00978214,0.04508819,0.01970915,0.34576300,-0.02724701 ,-0.07797635,-0.00472083,0.00047213,-0.00020703,0.00047204,0.09817928, 0.04185747,-0.00604363,-0.01121343,-0.00093546,0.00586689,-0.01600250, 0.00164208,0.00407736,-0.04818639,0.02661633,-0.00378403,0.00195762,0. 00041311,-0.00186935,0.00455670,0.00004874,-0.00162950,-0.07322770,0.0 1715828,-0.04824738,-0.00079735,0.00849672,-0.00335721,0.05201074,0.02 051403,0.00856315,0.00015289,-0.00346380,-0.00052972,-0.00744952,-0.00 072885,0.00174367,0.11815480,-0.00133763,0.02612418,0.00680081,0.00001 534,0.00028797,-0.00011693,-0.04203498,-0.04331496,0.00149945,0.011929 46,0.00071037,-0.00529953,0.00580784,-0.00060323,-0.00160876,0.0266162 8,-0.01617875,0.00005773,-0.00144804,0.00060998,0.00094016,-0.00309139 ,0.00017625,0.00103237,0.07451118,-0.27501718,0.09239253,-0.00041909,0 .00157192,-0.00116147,-0.02064519,-0.05247340,0.00617850,-0.00092639,- 0.00384444,-0.00276544,0.00411687,0.00130522,0.00001167,0.04109709,0.6 7145633,-0.00370071,-0.00080192,0.00063264,-0.00043243,-0.00000250,-0. 00030546,-0.00604575,-0.00149181,-0.03323055,-0.00466337,0.00027425,0. 00161453,0.01744457,-0.00009657,-0.00377758,-0.00378464,0.00005816,-0. 00009630,-0.00024208,-0.00005446,0.00007395,-0.00016054,-0.00003309,0. 00028993,-0.05330669,0.08538400,-0.14124590,-0.01034029,0.02905417,-0. 00982622,0.00855623,-0.00619028,0.01228152,-0.00337332,-0.00348531,0.0 0058745,0.00067261,-0.00057566,0.00080541,0.14268777,-0.02036944,0.602 98368,-0.00134996,0.00216704,0.00198744,0.00001475,0.00019837,-0.00005 309,-0.01122723,-0.01191449,-0.00466376,0.00055857,0.00022759,-0.00066 010,0.00133107,-0.00037988,0.00001069,0.00195751,-0.00144794,-0.000242 13,-0.00027520,0.00004164,0.00006397,-0.00030521,0.00003284,0.00011514 ,0.00662237,0.01682865,0.00654079,-0.00327205,-0.00062918,0.00192607,0 .00015873,0.00092142,-0.00336881,0.00037337,0.00057694,-0.00028318,-0. 00007458,-0.00030143,-0.00056397,-0.06328079,-0.08807567,-0.04657875,0 .06985565,-0.00041845,-0.00009187,0.00039938,0.00001696,0.00002828,0.0 0000456,0.00095037,0.00072410,-0.00026842,-0.00022796,0.00026511,0.000 03381,-0.00019329,0.00000282,0.00038095,0.00041319,0.00060990,-0.00005 446,0.00004163,-0.00000790,0.00000684,-0.00003106,-0.00004780,-0.00003 325,-0.01278358,-0.01881152,-0.01383056,0.00040191,0.00127137,0.000057 19,0.00345896,-0.00385010,0.00348926,-0.00057913,-0.00132195,-0.000737 52,-0.00002311,0.00018951,-0.00001566,-0.07673487,-0.25284263,-0.09621 635,0.08414004,0.27000665,0.00064126,-0.00183990,-0.00070228,0.0000308 4,0.00007610,0.00021834,0.00587354,0.00529217,0.00161455,-0.00066014,- 0.00003298,0.00005022,-0.00048902,0.00030543,0.00031854,-0.00186921,0. 00094009,0.00007397,0.00006397,0.00000683,-0.00004528,0.00024976,0.000 00681,-0.00011103,0.00605344,0.00861470,0.00621713,0.00186332,-0.00027 411,0.00044996,-0.00052628,0.00276595,0.00058746,-0.00028225,0.0007378 4,0.00074133,-0.00007217,0.00058229,0.00045672,-0.04716312,-0.09585574 ,-0.10311114,0.04685672,0.10500977,0.10302494,0.00109750,0.00759517,0. 00282062,-0.00005088,-0.00025084,-0.00038693,-0.01601177,-0.00578865,0 .01744462,0.00133178,0.00019163,-0.00048940,-0.00272287,-0.00018464,0. 00043415,0.00455711,-0.00309170,-0.00016057,-0.00030528,-0.00003103,0. 00024981,-0.00057687,0.00002022,0.00011974,-0.00402842,0.01018663,-0.0 1596827,0.00445639,0.00323121,-0.00309768,-0.00745433,-0.00410608,0.00 067339,-0.00007410,0.00002346,-0.00007297,0.00147371,0.00000219,0.0006 7981,-0.02807945,-0.00611567,-0.03673262,-0.00108700,0.00156840,-0.010 57065,0.04747449,-0.00165624,0.00035475,0.00178747,0.00017874,0.000074 89,-0.00018447,-0.00162286,-0.00059397,0.00007475,0.00037821,0.0000021 1,-0.00030482,0.00018817,0.00009376,0.00021335,0.00004890,0.00017615,- 0.00003310,0.00003283,-0.00004780,0.00000682,0.00002021,0.00001493,-0. 00006323,0.00394939,0.00172958,0.02860865,0.00087934,-0.00422742,0.002 22330,0.00073967,0.00130932,0.00057496,0.00030182,0.00018911,-0.000582 25,-0.00000447,-0.00031863,-0.00075598,0.00220252,-0.05796764,0.014546 83,-0.00238592,0.00387603,-0.02633524,-0.00325030,0.05533484,-0.000713 53,-0.00243628,0.00101625,0.00051374,0.00014054,0.00015115,0.00407931, 0.00160365,-0.00377752,0.00001022,-0.00038097,0.00031853,0.00043389,-0 .00021390,0.00028310,-0.00162932,0.00103226,0.00028993,0.00011514,-0.0 0003326,-0.00011103,0.00011970,-0.00006323,-0.00004641,-0.00142518,-0. 00233277,-0.00888053,-0.00126808,0.00166496,0.00110571,0.00174339,-0.0 0001395,0.00080543,-0.00056392,0.00001636,0.00045670,0.00068082,0.0007 5509,0.00008448,-0.04606610,0.01826407,-0.32767597,-0.00108704,0.00177 447,-0.00978341,0.04505696,-0.01977704,0.34576359||0.00006868,0.000000 25,-0.00008270,0.00000858,0.00000010,0.00000653,0.00002196,0.00000341, 0.00006446,0.00000950,-0.00000457,-0.00000245,0.00001023,-0.00002191,- 0.00000147,0.00002224,-0.00000386,0.00006458,0.00000854,0.00000459,-0. 00000187,0.00001025,0.00002222,-0.00000131,-0.00006869,0.00000003,0.00 008271,-0.00000858,0.00000008,-0.00000653,-0.00002162,-0.00000404,-0.0 0006462,-0.00000857,0.00000458,0.00000188,-0.00001041,0.00002231,0.000 00140,-0.00002257,0.00000321,-0.00006444,-0.00000946,-0.00000457,0.000 00244,-0.00001007,-0.00002182,0.00000138|||@ IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA Job cpu time: 0 days 0 hours 6 minutes 31.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 14:40:55 2015. 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=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3g\OptFreq_Chair_TSBerny_ReOptimisation_631Gd.chk" ------------------------------------------ OptFreq_Chair_TSBerny_ReOptimisation_631Gd ------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4315925223,0.0009004979,-0.259053291 H,0,-1.8243258615,0.0011370609,-1.2763744945 C,0,-0.9485779098,1.2190145961,0.2551145755 H,0,-1.3097034533,2.1461383634,-0.1897476288 H,0,-0.8117286915,1.2997572852,1.3320517324 C,0,-0.9500917258,-1.2178076437,0.2551331978 H,0,-1.3123993749,-2.144488151,-0.189691898 H,0,-0.8133255011,-1.298691155,1.3320707035 C,0,1.4315924628,-0.0008934565,0.259053333 H,0,1.8243257158,-0.0011534666,1.2763745494 C,0,0.9485689627,-1.2189957635,-0.2551396882 H,0,1.3097157779,-2.1461316223,0.1896803857 H,0,0.8116988186,-1.2997015949,-1.3320771765 C,0,0.950100724,1.2178264273,-0.2551081118 H,0,1.3123870586,2.1444948945,0.1897590949 H,0,0.8133555197,1.2987467283,-1.3320452832 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4076 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4077 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0899 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0886 calculate D2E/DX2 analytically ! ! R6 R(3,14) 1.966 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.966 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4077 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4076 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0899 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0886 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.655 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.655 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.8944 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2507 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.9484 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 103.6543 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 112.4798 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 102.3905 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 97.7805 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.2506 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 117.948 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 103.6538 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.4796 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 102.3914 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 97.7812 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.655 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.655 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 119.8944 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 103.6536 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 102.3915 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 97.781 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.2507 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 117.948 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.4797 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 103.6544 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 102.3905 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 97.7807 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.2507 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 117.9484 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.4797 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 22.6661 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 163.6032 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -89.7425 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.5818 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -41.4811 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 65.1733 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -22.6683 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -163.6044 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 89.7409 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -177.5841 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 41.4798 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -65.1748 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) -54.0662 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -177.5762 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 67.2649 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) -177.5763 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 58.9137 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -56.2452 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) 67.2648 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) -56.2452 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -171.4041 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 54.0693 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) 177.5795 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) -67.2613 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 177.5794 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -58.9104 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) 56.2488 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -67.2614 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 56.2488 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 171.408 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 89.741 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -22.6682 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -163.6046 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -65.1747 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.584 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 41.4796 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -89.7424 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 22.6662 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 163.603 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) 65.1734 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 177.5819 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -41.4812 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 -1.431593 0.000900 -0.259053 2 1 0 -1.824326 0.001137 -1.276374 3 6 0 -0.948578 1.219015 0.255115 4 1 0 -1.309703 2.146138 -0.189748 5 1 0 -0.811729 1.299757 1.332052 6 6 0 -0.950092 -1.217808 0.255133 7 1 0 -1.312399 -2.144488 -0.189692 8 1 0 -0.813326 -1.298691 1.332071 9 6 0 1.431592 -0.000893 0.259053 10 1 0 1.824326 -0.001153 1.276375 11 6 0 0.948569 -1.218996 -0.255140 12 1 0 1.309716 -2.146132 0.189680 13 1 0 0.811699 -1.299702 -1.332077 14 6 0 0.950101 1.217826 -0.255108 15 1 0 1.312387 2.144495 0.189759 16 1 0 0.813356 1.298747 -1.332045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090496 0.000000 3 C 1.407648 2.143739 0.000000 4 H 2.149815 2.458989 1.089896 0.000000 5 H 2.145431 3.084746 1.088596 1.811136 0.000000 6 C 1.407651 2.143741 2.436823 3.412239 2.741720 7 H 2.149816 2.458995 3.412238 4.290627 3.798579 8 H 2.145430 3.084747 2.741709 3.798575 2.598449 9 C 2.909685 3.599798 2.674584 3.510822 2.806334 10 H 3.599798 4.452998 3.196995 4.072163 2.940111 11 C 2.674571 3.196966 3.131041 4.053171 3.458604 12 H 3.510823 4.072137 4.053194 5.042708 4.204722 13 H 2.806297 2.940053 3.458567 4.204649 4.060823 14 C 2.674582 3.196992 1.966039 2.443921 2.372727 15 H 3.510819 4.072161 2.443921 2.649413 2.555442 16 H 2.806334 2.940111 2.372729 2.555444 3.120627 6 7 8 9 10 6 C 0.000000 7 H 1.089896 0.000000 8 H 1.088596 1.811135 0.000000 9 C 2.674568 3.510821 2.806297 0.000000 10 H 3.196963 4.072134 2.940053 1.090496 0.000000 11 C 1.966035 2.443931 2.372733 1.407650 2.143741 12 H 2.443931 2.649418 2.555487 2.149817 2.458996 13 H 2.372730 2.555485 3.120639 2.145429 3.084746 14 C 3.131037 4.053190 3.458565 1.407649 2.143740 15 H 4.053167 5.042704 4.204647 2.149815 2.458988 16 H 3.458602 4.204720 4.060824 2.145432 3.084746 11 12 13 14 15 11 C 0.000000 12 H 1.089896 0.000000 13 H 1.088596 1.811135 0.000000 14 C 2.436823 3.412239 2.741708 0.000000 15 H 3.412238 4.290627 3.798574 1.089896 0.000000 16 H 2.741721 3.798580 2.598449 1.088596 1.811135 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 -1.431384 -0.000061 -0.260204 2 1 0 -1.823300 -0.000089 -1.277841 3 6 0 -0.949594 1.218375 0.254348 4 1 0 -1.310979 2.145257 -0.190807 5 1 0 -0.813664 1.299212 1.331395 6 6 0 -0.949486 -1.218447 0.254373 7 1 0 -1.310819 -2.145370 -0.190740 8 1 0 -0.813531 -1.299237 1.331421 9 6 0 1.431384 0.000052 0.260204 10 1 0 1.823299 0.000056 1.277841 11 6 0 0.949585 -1.218373 -0.254373 12 1 0 1.310991 -2.145267 0.190740 13 1 0 0.813634 -1.299173 -1.331420 14 6 0 0.949495 1.218450 -0.254348 15 1 0 1.310806 2.145360 0.190807 16 1 0 0.813561 1.299276 -1.331395 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5158759 4.0735917 2.4606809 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 230.6648797495 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= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3g\OptFreq_Chair_TSBerny_ReOptimisation_631Gd.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=19629291. 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) = -234.556930767 A.U. after 1 cycles NFock= 1 Conv=0.12D-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=19575888. 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= 1.25D+02 8.89D+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= 2.06D+01 8.80D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-01 7.19D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-04 2.62D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-07 7.10D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.02D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.50D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 67.32 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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16935 Alpha occ. eigenvalues -- -10.16935 -0.80665 -0.74809 -0.69951 -0.62947 Alpha occ. eigenvalues -- -0.55624 -0.54157 -0.46978 -0.44887 -0.43223 Alpha occ. eigenvalues -- -0.40014 -0.37177 -0.36434 -0.35745 -0.34726 Alpha occ. eigenvalues -- -0.33450 -0.26439 -0.19334 Alpha virt. eigenvalues -- -0.01140 0.06398 0.10948 0.11179 0.13037 Alpha virt. eigenvalues -- 0.14660 0.15203 0.15427 0.18915 0.19158 Alpha virt. eigenvalues -- 0.19789 0.19921 0.22331 0.30413 0.31672 Alpha virt. eigenvalues -- 0.35228 0.35257 0.50262 0.51133 0.51632 Alpha virt. eigenvalues -- 0.52432 0.57507 0.57639 0.60942 0.62532 Alpha virt. eigenvalues -- 0.63416 0.64892 0.66890 0.74369 0.74756 Alpha virt. eigenvalues -- 0.79548 0.80622 0.81015 0.83906 0.85949 Alpha virt. eigenvalues -- 0.86126 0.87835 0.90606 0.93803 0.94159 Alpha virt. eigenvalues -- 0.94241 0.96051 0.97662 1.04784 1.16455 Alpha virt. eigenvalues -- 1.17994 1.22325 1.24583 1.37557 1.39583 Alpha virt. eigenvalues -- 1.40569 1.52892 1.56422 1.58507 1.71451 Alpha virt. eigenvalues -- 1.73375 1.74604 1.80050 1.81018 1.89186 Alpha virt. eigenvalues -- 1.95293 2.01555 2.04027 2.08545 2.08586 Alpha virt. eigenvalues -- 2.09171 2.24217 2.24536 2.26466 2.27479 Alpha virt. eigenvalues -- 2.28772 2.29558 2.31048 2.47249 2.51628 Alpha virt. eigenvalues -- 2.58691 2.59407 2.76212 2.79151 2.81266 Alpha virt. eigenvalues -- 2.84655 4.14456 4.25263 4.26663 4.42236 Alpha virt. eigenvalues -- 4.42303 4.50727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832338 0.377875 0.552735 -0.028108 -0.033075 0.552732 2 H 0.377875 0.616836 -0.053249 -0.007257 0.005615 -0.053249 3 C 0.552735 -0.053249 5.092209 0.359546 0.375430 -0.047633 4 H -0.028108 -0.007257 0.359546 0.577419 -0.041714 0.005482 5 H -0.033075 0.005615 0.375430 -0.041714 0.575664 -0.008056 6 C 0.552732 -0.053249 -0.047633 0.005482 -0.008056 5.092210 7 H -0.028107 -0.007257 0.005482 -0.000204 -0.000122 0.359546 8 H -0.033076 0.005615 -0.008056 -0.000122 0.004815 0.375429 9 C -0.055366 -0.000548 -0.040172 0.002180 -0.007692 -0.040172 10 H -0.000548 0.000027 -0.001127 -0.000048 0.001528 -0.001127 11 C -0.040172 -0.001127 -0.021682 0.000566 -0.000153 0.149011 12 H 0.002180 -0.000048 0.000566 -0.000002 -0.000044 -0.009437 13 H -0.007693 0.001528 -0.000153 -0.000044 0.000066 -0.023494 14 C -0.040173 -0.001127 0.149007 -0.009437 -0.023494 -0.021683 15 H 0.002180 -0.000048 -0.009437 -0.000797 -0.002095 0.000566 16 H -0.007692 0.001528 -0.023494 -0.002095 0.002420 -0.000153 7 8 9 10 11 12 1 C -0.028107 -0.033076 -0.055366 -0.000548 -0.040172 0.002180 2 H -0.007257 0.005615 -0.000548 0.000027 -0.001127 -0.000048 3 C 0.005482 -0.008056 -0.040172 -0.001127 -0.021682 0.000566 4 H -0.000204 -0.000122 0.002180 -0.000048 0.000566 -0.000002 5 H -0.000122 0.004815 -0.007692 0.001528 -0.000153 -0.000044 6 C 0.359546 0.375429 -0.040172 -0.001127 0.149011 -0.009437 7 H 0.577418 -0.041714 0.002180 -0.000048 -0.009437 -0.000797 8 H -0.041714 0.575666 -0.007693 0.001528 -0.023494 -0.002095 9 C 0.002180 -0.007693 4.832338 0.377875 0.552732 -0.028107 10 H -0.000048 0.001528 0.377875 0.616836 -0.053249 -0.007257 11 C -0.009437 -0.023494 0.552732 -0.053249 5.092209 0.359546 12 H -0.000797 -0.002095 -0.028107 -0.007257 0.359546 0.577418 13 H -0.002095 0.002420 -0.033076 0.005615 0.375429 -0.041714 14 C 0.000566 -0.000153 0.552735 -0.053249 -0.047633 0.005482 15 H -0.000002 -0.000044 -0.028108 -0.007257 0.005482 -0.000204 16 H -0.000044 0.000066 -0.033075 0.005615 -0.008056 -0.000122 13 14 15 16 1 C -0.007693 -0.040173 0.002180 -0.007692 2 H 0.001528 -0.001127 -0.000048 0.001528 3 C -0.000153 0.149007 -0.009437 -0.023494 4 H -0.000044 -0.009437 -0.000797 -0.002095 5 H 0.000066 -0.023494 -0.002095 0.002420 6 C -0.023494 -0.021683 0.000566 -0.000153 7 H -0.002095 0.000566 -0.000002 -0.000044 8 H 0.002420 -0.000153 -0.000044 0.000066 9 C -0.033076 0.552735 -0.028108 -0.033075 10 H 0.005615 -0.053249 -0.007257 0.005615 11 C 0.375429 -0.047633 0.005482 -0.008056 12 H -0.041714 0.005482 -0.000204 -0.000122 13 H 0.575665 -0.008056 -0.000122 0.004815 14 C -0.008056 5.092210 0.359546 0.375430 15 H -0.000122 0.359546 0.577419 -0.041714 16 H 0.004815 0.375430 -0.041714 0.575664 Mulliken charges: 1 1 C -0.046031 2 H 0.114887 3 C -0.329971 4 H 0.144636 5 H 0.150907 6 C -0.329970 7 H 0.144636 8 H 0.150906 9 C -0.046031 10 H 0.114887 11 C -0.329970 12 H 0.144636 13 H 0.150907 14 C -0.329972 15 H 0.144636 16 H 0.150907 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068856 3 C -0.034428 6 C -0.034428 9 C 0.068856 11 C -0.034427 14 C -0.034429 APT charges: 1 1 C -0.200244 2 H 0.009390 3 C 0.126508 4 H -0.001732 5 H -0.029348 6 C 0.126507 7 H -0.001732 8 H -0.029349 9 C -0.200244 10 H 0.009390 11 C 0.126508 12 H -0.001731 13 H -0.029349 14 C 0.126507 15 H -0.001733 16 H -0.029348 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.190854 3 C 0.095427 6 C 0.095426 9 C -0.190854 11 C 0.095428 14 C 0.095426 Electronic spatial extent (au): = 570.8349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4021 YY= -35.5147 ZZ= -36.3852 XY= -0.0003 XZ= 1.6710 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3015 YY= 2.5860 ZZ= 1.7155 XY= -0.0003 XZ= 1.6710 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7710 YYYY= -319.7249 ZZZZ= -91.3092 XXXY= -0.0019 XXXZ= 10.2041 YYYX= -0.0005 YYYZ= 0.0004 ZZZX= 1.4196 ZZZY= 0.0001 XXYY= -111.3670 XXZZ= -73.0738 YYZZ= -70.6259 XXYZ= 0.0001 YYXZ= 3.3096 ZZXY= 0.0000 N-N= 2.306648797495D+02 E-N=-1.003465063182D+03 KE= 2.321962069873D+02 Exact polarizability: 72.885 0.000 75.859 6.027 0.000 53.223 Approx polarizability: 136.824 0.001 119.443 14.568 0.001 78.975 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 --- -569.2732 -1.9027 0.0005 0.0006 0.0009 9.5933 Low frequencies --- 13.0109 196.0206 263.0265 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.6302993 1.9379945 0.4009641 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 -- -569.2732 196.0206 263.0253 Red. masses -- 10.4948 2.1495 7.9884 Frc consts -- 2.0039 0.0487 0.3256 IR Inten -- 0.0869 0.8778 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 2 1 0.00 -0.03 0.00 0.00 0.21 0.00 0.15 0.00 0.00 3 6 0.45 0.04 -0.08 0.04 -0.03 0.15 0.38 0.00 -0.08 4 1 0.14 -0.03 0.01 0.01 0.05 0.33 0.24 -0.02 -0.04 5 1 -0.11 0.03 0.01 0.17 -0.20 0.15 0.14 0.04 -0.04 6 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 0.38 0.00 -0.08 7 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 0.24 0.02 -0.04 8 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 0.14 -0.04 -0.04 9 6 0.00 -0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 10 1 0.00 -0.03 0.00 0.00 0.21 0.00 -0.15 0.00 0.00 11 6 0.45 0.04 -0.08 0.04 -0.03 0.15 -0.38 0.00 0.08 12 1 0.14 -0.03 0.01 0.01 0.05 0.33 -0.24 0.02 0.04 13 1 -0.11 0.03 0.01 0.17 -0.20 0.15 -0.14 -0.04 0.04 14 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 -0.38 0.00 0.08 15 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 -0.24 -0.02 0.04 16 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 -0.14 0.04 0.04 4 5 6 A A A Frequencies -- 372.9255 387.7507 439.5120 Red. masses -- 1.9654 4.3091 1.7846 Frc consts -- 0.1610 0.3817 0.2031 IR Inten -- 3.4551 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 2 1 -0.34 0.00 0.25 0.00 0.11 0.00 -0.15 0.00 0.16 3 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 4 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 5 1 0.16 0.27 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 6 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 7 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 8 1 0.16 -0.27 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 9 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 10 1 -0.34 0.00 0.25 0.00 -0.11 0.00 0.15 0.00 -0.16 11 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 12 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 13 1 0.16 0.27 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 14 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 15 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 16 1 0.16 -0.27 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 7 8 9 A A A Frequencies -- 488.8815 516.3571 781.1011 Red. masses -- 1.5412 2.7701 1.3912 Frc consts -- 0.2170 0.4352 0.5001 IR Inten -- 1.4026 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.03 0.24 0.00 0.02 -0.11 0.00 0.05 2 1 0.39 0.00 -0.09 0.58 0.00 -0.12 0.47 0.00 -0.17 3 6 -0.05 0.06 0.01 -0.03 0.06 0.08 0.00 -0.03 0.02 4 1 0.00 -0.03 -0.23 -0.05 -0.01 -0.04 0.27 -0.02 -0.16 5 1 -0.20 0.25 0.01 -0.07 0.14 0.08 -0.12 0.08 0.03 6 6 -0.05 -0.06 0.01 -0.03 -0.06 0.08 0.00 0.03 0.02 7 1 0.00 0.03 -0.23 -0.05 0.01 -0.04 0.27 0.02 -0.16 8 1 -0.20 -0.25 0.01 -0.07 -0.14 0.08 -0.12 -0.08 0.03 9 6 0.10 0.00 0.03 -0.24 0.00 -0.02 0.11 0.00 -0.05 10 1 0.39 0.00 -0.09 -0.58 0.00 0.12 -0.47 0.00 0.17 11 6 -0.05 0.06 0.01 0.03 -0.06 -0.08 0.00 0.03 -0.02 12 1 0.00 -0.03 -0.23 0.05 0.01 0.04 -0.27 0.02 0.16 13 1 -0.20 0.25 0.01 0.07 -0.14 -0.08 0.12 -0.08 -0.03 14 6 -0.05 -0.06 0.01 0.03 0.06 -0.08 0.00 -0.03 -0.02 15 1 0.00 0.03 -0.23 0.05 -0.01 0.04 -0.27 -0.02 0.16 16 1 -0.20 -0.25 0.01 0.07 0.14 -0.08 0.12 0.08 -0.03 10 11 12 A A A Frequencies -- 791.2564 829.1460 883.9611 Red. masses -- 1.7380 1.1714 1.1205 Frc consts -- 0.6411 0.4745 0.5159 IR Inten -- 169.1458 0.0000 30.1499 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 -0.04 0.00 2 1 -0.40 0.00 0.19 0.00 -0.07 0.00 0.00 -0.17 0.00 3 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 0.04 -0.02 4 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 -0.40 0.01 0.22 5 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 -0.10 -0.12 0.01 6 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 0.04 0.02 7 1 -0.33 0.03 0.11 0.19 0.12 -0.27 0.40 0.01 -0.22 8 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 0.10 -0.12 -0.01 9 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 10 1 -0.40 0.00 0.19 0.00 0.07 0.00 0.00 -0.17 0.00 11 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 0.04 -0.02 12 1 -0.33 -0.03 0.11 0.19 -0.12 -0.27 -0.40 0.01 0.22 13 1 0.11 -0.04 -0.02 -0.27 0.21 0.07 -0.10 -0.12 0.01 14 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 0.04 0.02 15 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 0.40 0.01 -0.22 16 1 0.11 0.04 -0.02 0.27 0.21 -0.07 0.10 -0.12 -0.01 13 14 15 A A A Frequencies -- 941.0439 988.7544 989.6678 Red. masses -- 1.2557 1.6924 1.1749 Frc consts -- 0.6552 0.9748 0.6780 IR Inten -- 1.0749 0.0000 18.7951 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 2 1 0.00 0.19 0.00 -0.32 0.00 0.16 0.43 0.00 -0.14 3 6 0.01 0.00 0.07 -0.02 -0.10 0.03 -0.01 0.04 -0.03 4 1 -0.19 -0.19 -0.16 0.25 -0.15 -0.27 -0.19 0.07 0.18 5 1 -0.20 0.29 0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 6 6 -0.01 0.00 -0.07 -0.02 0.10 0.03 -0.01 -0.04 -0.03 7 1 0.19 -0.19 0.16 0.25 0.15 -0.27 -0.19 -0.07 0.18 8 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 9 6 0.00 -0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 10 1 0.00 0.19 0.00 0.32 0.00 -0.16 0.43 0.00 -0.14 11 6 0.01 0.00 0.07 0.02 0.10 -0.03 -0.01 0.04 -0.03 12 1 -0.19 -0.19 -0.16 -0.25 0.15 0.27 -0.19 0.07 0.18 13 1 -0.20 0.29 0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 14 6 -0.01 0.00 -0.07 0.02 -0.10 -0.03 -0.01 -0.04 -0.03 15 1 0.19 -0.19 0.16 -0.25 -0.15 0.27 -0.19 -0.07 0.18 16 1 0.20 0.29 -0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 16 17 18 A A A Frequencies -- 1001.4902 1036.5292 1053.6538 Red. masses -- 1.0380 1.6611 1.2768 Frc consts -- 0.6134 1.0515 0.8352 IR Inten -- 0.0000 0.2597 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 2 1 0.00 -0.28 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 3 6 -0.01 0.01 -0.02 -0.03 0.11 0.01 0.02 -0.07 -0.01 4 1 0.26 0.16 0.07 0.33 0.30 0.12 -0.38 -0.24 -0.05 5 1 -0.24 -0.23 0.03 0.07 -0.04 0.02 -0.19 0.01 0.02 6 6 0.01 0.01 0.02 -0.03 -0.11 0.01 0.02 0.07 -0.01 7 1 -0.26 0.16 -0.07 0.33 -0.30 0.12 -0.38 0.24 -0.05 8 1 0.24 -0.23 -0.03 0.07 0.04 0.02 -0.19 -0.01 0.02 9 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 10 1 0.00 0.28 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 11 6 0.01 -0.01 0.02 -0.03 0.11 0.01 -0.02 0.07 0.01 12 1 -0.26 -0.16 -0.07 0.33 0.30 0.12 0.38 0.24 0.05 13 1 0.24 0.23 -0.03 0.07 -0.04 0.02 0.19 -0.01 -0.02 14 6 -0.01 -0.01 -0.02 -0.03 -0.11 0.01 -0.02 -0.07 0.01 15 1 0.26 -0.16 0.07 0.33 -0.30 0.12 0.38 -0.24 0.05 16 1 -0.24 0.23 0.03 0.07 0.04 0.02 0.19 0.01 -0.02 19 20 21 A A A Frequencies -- 1056.3027 1127.6010 1128.0921 Red. masses -- 1.0478 1.2300 1.2076 Frc consts -- 0.6888 0.9215 0.9055 IR Inten -- 1.5454 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.04 2 1 0.00 -0.16 0.00 0.00 0.03 0.00 -0.26 0.00 0.06 3 6 -0.01 0.01 0.02 -0.06 -0.02 0.02 0.03 0.03 0.05 4 1 0.20 0.09 0.02 0.34 0.08 -0.08 0.08 0.04 0.01 5 1 -0.41 -0.12 0.09 0.33 0.06 -0.04 -0.43 0.02 0.12 6 6 0.01 0.01 -0.02 0.06 -0.02 -0.02 0.03 -0.03 0.05 7 1 -0.20 0.09 -0.02 -0.34 0.08 0.08 0.08 -0.04 0.01 8 1 0.41 -0.12 -0.09 -0.33 0.06 0.04 -0.43 -0.02 0.12 9 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.01 0.00 0.04 10 1 0.00 -0.16 0.00 0.00 -0.03 0.00 0.26 0.00 -0.06 11 6 -0.01 0.01 0.02 0.06 0.02 -0.02 -0.03 -0.03 -0.05 12 1 0.20 0.09 0.02 -0.34 -0.08 0.08 -0.08 -0.04 -0.01 13 1 -0.41 -0.12 0.09 -0.33 -0.06 0.04 0.43 -0.02 -0.12 14 6 0.01 0.01 -0.02 -0.06 0.02 0.02 -0.03 0.03 -0.05 15 1 -0.20 0.09 -0.02 0.34 -0.08 -0.08 -0.08 0.04 -0.01 16 1 0.41 -0.12 -0.09 0.33 -0.06 -0.04 0.43 0.02 -0.12 22 23 24 A A A Frequencies -- 1160.2093 1259.2699 1271.7126 Red. masses -- 1.3772 1.4139 1.8657 Frc consts -- 1.0922 1.3210 1.7777 IR Inten -- 0.5210 1.4915 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 0.14 2 1 0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 0.16 3 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 4 1 0.18 -0.06 -0.15 -0.09 -0.07 -0.03 0.13 0.08 0.03 5 1 0.41 0.12 -0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.03 6 6 -0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 7 1 0.18 0.06 -0.15 0.09 -0.07 0.03 0.13 -0.08 0.03 8 1 0.41 -0.12 -0.06 0.18 -0.21 0.02 -0.20 0.39 -0.03 9 6 0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 10 1 0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 11 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 12 1 0.18 -0.06 -0.15 -0.09 -0.07 -0.03 -0.13 -0.08 -0.03 13 1 0.41 0.12 -0.06 -0.18 -0.21 -0.02 0.20 0.39 0.03 14 6 -0.06 0.06 0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 15 1 0.18 0.06 -0.15 0.09 -0.07 0.03 -0.13 0.08 -0.03 16 1 0.41 -0.11 -0.06 0.18 -0.21 0.02 0.20 -0.39 0.03 25 26 27 A A A Frequencies -- 1296.4612 1301.6231 1439.2255 Red. masses -- 1.2905 2.0199 1.4158 Frc consts -- 1.2780 2.0163 1.7278 IR Inten -- 0.0000 1.6812 0.5745 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 2 1 0.00 -0.61 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 3 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 4 1 -0.05 0.02 0.05 0.22 0.07 -0.04 -0.10 -0.20 -0.24 5 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 6 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 7 1 0.05 0.02 -0.05 0.22 -0.07 -0.04 0.10 -0.20 0.24 8 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 9 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 10 1 0.00 0.61 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 11 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 12 1 0.05 -0.02 -0.05 0.22 0.07 -0.04 -0.10 -0.20 -0.24 13 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 14 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 15 1 -0.05 -0.02 0.05 0.22 -0.07 -0.04 0.10 -0.20 0.24 16 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 28 29 30 A A A Frequencies -- 1472.8372 1549.8328 1550.8033 Red. masses -- 1.2323 1.2583 1.2354 Frc consts -- 1.5750 1.7808 1.7506 IR Inten -- 0.0000 7.3691 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.03 0.00 0.02 -0.02 0.00 -0.02 2 1 0.00 0.26 0.00 0.01 0.00 0.04 -0.02 0.00 -0.03 3 6 0.01 0.00 -0.02 -0.01 -0.06 -0.03 0.01 0.06 0.03 4 1 0.06 0.19 0.30 0.07 0.15 0.32 -0.05 -0.15 -0.33 5 1 -0.10 0.26 -0.01 -0.09 0.32 -0.05 0.09 -0.32 0.05 6 6 -0.01 0.00 0.02 -0.01 0.06 -0.03 0.01 -0.06 0.04 7 1 -0.06 0.19 -0.30 0.07 -0.15 0.32 -0.05 0.15 -0.33 8 1 0.10 0.26 0.01 -0.09 -0.32 -0.05 0.09 0.32 0.05 9 6 0.00 0.09 0.00 0.03 0.00 0.02 0.02 0.00 0.02 10 1 0.00 -0.26 0.00 0.01 0.00 0.04 0.02 0.00 0.03 11 6 -0.01 0.00 0.02 -0.01 -0.06 -0.03 -0.01 -0.06 -0.04 12 1 -0.06 -0.19 -0.30 0.07 0.15 0.32 0.05 0.15 0.33 13 1 0.10 -0.26 0.01 -0.09 0.32 -0.05 -0.09 0.32 -0.05 14 6 0.01 0.00 -0.02 -0.01 0.06 -0.03 -0.01 0.06 -0.03 15 1 0.06 -0.19 0.30 0.07 -0.15 0.32 0.05 -0.15 0.33 16 1 -0.10 -0.26 -0.01 -0.09 -0.32 -0.05 -0.09 -0.32 -0.05 31 32 33 A A A Frequencies -- 1556.4731 1609.1165 3127.2942 Red. masses -- 1.6026 2.9002 1.0584 Frc consts -- 2.2874 4.4243 6.0988 IR Inten -- 0.0015 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 2 1 0.00 -0.21 0.00 0.00 0.32 0.00 0.00 0.00 0.00 3 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 0.03 0.02 4 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 0.11 -0.30 0.16 5 1 -0.11 0.34 -0.04 0.04 -0.31 0.07 -0.05 -0.02 -0.34 6 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 0.03 -0.02 7 1 0.01 0.07 -0.29 0.03 -0.01 0.22 -0.11 -0.30 -0.16 8 1 0.11 0.34 0.04 -0.04 -0.31 -0.07 0.05 -0.02 0.34 9 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 10 1 0.00 -0.21 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 11 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 -0.03 -0.02 12 1 -0.01 0.07 0.29 0.03 0.01 0.22 -0.11 0.30 -0.16 13 1 -0.11 0.34 -0.04 -0.04 0.31 -0.07 0.05 0.02 0.34 14 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 -0.03 0.02 15 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 0.11 0.30 0.16 16 1 0.11 0.34 0.04 0.04 0.31 0.07 -0.05 0.02 -0.34 34 35 36 A A A Frequencies -- 3128.2785 3131.5140 3132.0347 Red. masses -- 1.0586 1.0574 1.0602 Frc consts -- 6.1038 6.1091 6.1278 IR Inten -- 25.3072 52.9579 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 2 1 -0.08 0.00 -0.20 0.00 0.00 0.00 0.11 0.00 0.28 3 6 -0.01 0.03 0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 4 1 0.12 -0.31 0.16 -0.11 0.29 -0.15 -0.11 0.29 -0.15 5 1 -0.05 -0.01 -0.29 0.05 0.02 0.35 0.05 0.01 0.28 6 6 -0.01 -0.03 0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 7 1 0.12 0.31 0.16 0.11 0.29 0.15 -0.11 -0.29 -0.15 8 1 -0.05 0.01 -0.29 -0.05 0.02 -0.35 0.05 -0.01 0.28 9 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.02 10 1 -0.08 0.00 -0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 11 6 -0.01 0.03 0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 12 1 0.12 -0.31 0.16 -0.11 0.29 -0.15 0.11 -0.29 0.15 13 1 -0.05 -0.01 -0.29 0.05 0.02 0.35 -0.05 -0.01 -0.28 14 6 -0.01 -0.03 0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 15 1 0.12 0.31 0.16 0.11 0.29 0.15 0.11 0.29 0.15 16 1 -0.05 0.01 -0.30 -0.05 0.02 -0.35 -0.05 0.01 -0.28 37 38 39 A A A Frequencies -- 3143.1036 3144.3469 3195.6304 Red. masses -- 1.0885 1.0860 1.1148 Frc consts -- 6.3358 6.3263 6.7075 IR Inten -- 21.7233 0.0000 11.2059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 0.02 -0.04 4 1 0.01 -0.03 0.02 0.03 -0.07 0.04 0.12 -0.30 0.14 5 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.22 0.05 0.03 0.34 6 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 0.01 0.03 0.02 0.03 0.07 0.04 -0.12 -0.30 -0.14 8 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 -0.05 0.03 -0.34 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 11 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 0.12 -0.30 0.14 13 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 0.05 0.03 0.34 14 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 -0.12 -0.30 -0.14 16 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 -0.05 0.03 -0.34 40 41 42 A A A Frequencies -- 3198.9440 3199.7891 3201.9909 Red. masses -- 1.1143 1.1139 1.1120 Frc consts -- 6.7185 6.7193 6.7172 IR Inten -- 0.0000 0.0000 62.0911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 4 1 0.11 -0.30 0.14 -0.11 0.29 -0.14 -0.11 0.28 -0.13 5 1 0.05 0.03 0.34 -0.05 -0.03 -0.36 -0.05 -0.03 -0.35 6 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.11 0.30 0.14 0.11 0.29 0.14 -0.11 -0.28 -0.13 8 1 0.05 -0.03 0.34 0.05 -0.03 0.36 -0.05 0.03 -0.35 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 12 1 -0.11 0.30 -0.14 0.11 -0.29 0.14 -0.11 0.28 -0.13 13 1 -0.05 -0.03 -0.34 0.05 0.03 0.36 -0.05 -0.03 -0.35 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.11 -0.30 -0.14 -0.11 -0.29 -0.14 -0.11 -0.28 -0.13 16 1 -0.05 0.03 -0.34 -0.05 0.03 -0.35 -0.05 0.03 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.64366 443.03439 733.43163 X 0.99990 -0.00003 0.01409 Y 0.00003 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21673 0.19550 0.11809 Rotational constants (GHZ): 4.51588 4.07359 2.46068 1 imaginary frequencies ignored. Zero-point vibrational energy 372897.3 (Joules/Mol) 89.12460 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 282.03 378.43 536.56 557.89 632.36 (Kelvin) 703.39 742.92 1123.83 1138.44 1192.95 1271.82 1353.95 1422.60 1423.91 1440.92 1491.33 1515.97 1519.78 1622.36 1623.07 1669.28 1811.81 1829.71 1865.32 1872.74 2070.72 2119.08 2229.86 2231.26 2239.41 2315.16 4499.47 4500.89 4505.54 4506.29 4522.22 4524.01 4597.79 4602.56 4603.78 4606.94 Zero-point correction= 0.142029 (Hartree/Particle) Thermal correction to Energy= 0.147956 Thermal correction to Enthalpy= 0.148900 Thermal correction to Gibbs Free Energy= 0.113138 Sum of electronic and zero-point Energies= -234.414902 Sum of electronic and thermal Energies= -234.408975 Sum of electronic and thermal Enthalpies= -234.408031 Sum of electronic and thermal Free Energies= -234.443792 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.844 23.288 75.267 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.365 Vibrational 91.066 17.326 9.772 Vibration 1 0.636 1.845 2.170 Vibration 2 0.670 1.741 1.642 Vibration 3 0.744 1.528 1.068 Vibration 4 0.756 1.496 1.009 Vibration 5 0.800 1.384 0.828 Vibration 6 0.845 1.275 0.687 Vibration 7 0.871 1.214 0.618 Q Log10(Q) Ln(Q) Total Bot 0.912070D-52 -52.039972 -119.826463 Total V=0 0.194417D+14 13.288734 30.598441 Vib (Bot) 0.241908D-64 -64.616350 -148.784645 Vib (Bot) 1 0.101875D+01 0.008068 0.018576 Vib (Bot) 2 0.737349D+00 -0.132327 -0.304694 Vib (Bot) 3 0.487214D+00 -0.312280 -0.719051 Vib (Bot) 4 0.463750D+00 -0.333716 -0.768409 Vib (Bot) 5 0.393478D+00 -0.405080 -0.932730 Vib (Bot) 6 0.339485D+00 -0.469180 -1.080327 Vib (Bot) 7 0.313644D+00 -0.503563 -1.159496 Vib (V=0) 0.515650D+01 0.712355 1.640259 Vib (V=0) 1 0.163484D+01 0.213474 0.491542 Vib (V=0) 2 0.139089D+01 0.143292 0.329943 Vib (V=0) 3 0.119812D+01 0.078502 0.180757 Vib (V=0) 4 0.118196D+01 0.072601 0.167171 Vib (V=0) 5 0.113626D+01 0.055477 0.127741 Vib (V=0) 6 0.110436D+01 0.043110 0.099265 Vib (V=0) 7 0.109023D+01 0.037519 0.086390 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128998D+06 5.110581 11.767549 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068673 -0.000000233 0.000082709 2 1 -0.000008580 -0.000000097 -0.000006525 3 6 -0.000021979 -0.000003400 -0.000064476 4 1 -0.000009493 0.000004557 0.000002456 5 1 -0.000010223 0.000021911 0.000001470 6 6 -0.000022251 0.000003851 -0.000064600 7 1 -0.000008533 -0.000004578 0.000001877 8 1 -0.000010252 -0.000022218 0.000001317 9 6 0.000068704 -0.000000016 -0.000082713 10 1 0.000008585 -0.000000081 0.000006537 11 6 0.000021619 0.000004009 0.000064625 12 1 0.000008573 -0.000004573 -0.000001882 13 1 0.000010408 -0.000022312 -0.000001411 14 6 0.000022572 -0.000003190 0.000064448 15 1 0.000009455 0.000004558 -0.000002449 16 1 0.000010069 0.000021813 -0.000001383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082713 RMS 0.000030558 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072657 RMS 0.000016297 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 --- -0.04058 0.00464 0.00740 0.00934 0.01136 Eigenvalues --- 0.01541 0.02396 0.02547 0.03881 0.04044 Eigenvalues --- 0.04294 0.04577 0.05229 0.05369 0.05475 Eigenvalues --- 0.05720 0.05798 0.05830 0.06043 0.07169 Eigenvalues --- 0.07340 0.07572 0.08827 0.10548 0.11470 Eigenvalues --- 0.13857 0.15125 0.15290 0.34210 0.34794 Eigenvalues --- 0.34937 0.35041 0.35124 0.35214 0.35260 Eigenvalues --- 0.35514 0.35568 0.35670 0.35866 0.41635 Eigenvalues --- 0.45000 0.47007 Eigenvectors required to have negative eigenvalues: R9 R6 R3 R11 R12 1 -0.56560 0.56559 0.11372 0.11372 -0.11371 R2 D4 D35 D41 D10 1 -0.11371 -0.10826 -0.10826 -0.10826 -0.10826 Angle between quadratic step and forces= 50.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060871 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06074 0.00001 0.00000 0.00005 0.00005 2.06079 R2 2.66007 0.00002 0.00000 -0.00005 -0.00005 2.66002 R3 2.66007 0.00002 0.00000 -0.00005 -0.00005 2.66002 R4 2.05960 0.00001 0.00000 0.00001 0.00001 2.05962 R5 2.05715 0.00000 0.00000 0.00001 0.00001 2.05715 R6 3.71528 0.00007 0.00000 0.00141 0.00141 3.71668 R7 2.05960 0.00001 0.00000 0.00001 0.00001 2.05962 R8 2.05715 0.00000 0.00000 0.00001 0.00001 2.05715 R9 3.71527 0.00007 0.00000 0.00142 0.00142 3.71668 R10 2.06074 0.00001 0.00000 0.00005 0.00005 2.06079 R11 2.66007 0.00002 0.00000 -0.00005 -0.00005 2.66002 R12 2.66007 0.00002 0.00000 -0.00005 -0.00005 2.66002 R13 2.05960 0.00001 0.00000 0.00001 0.00001 2.05962 R14 2.05715 0.00000 0.00000 0.00001 0.00001 2.05715 R15 2.05960 0.00001 0.00000 0.00001 0.00001 2.05962 R16 2.05715 0.00000 0.00000 0.00001 0.00001 2.05715 A1 2.05347 0.00000 0.00000 -0.00025 -0.00025 2.05322 A2 2.05347 0.00000 0.00000 -0.00025 -0.00025 2.05322 A3 2.09255 0.00000 0.00000 0.00055 0.00055 2.09310 A4 2.06386 0.00000 0.00000 -0.00010 -0.00010 2.06376 A5 2.05859 0.00000 0.00000 0.00027 0.00027 2.05886 A6 1.80911 0.00001 0.00000 0.00020 0.00020 1.80931 A7 1.96314 -0.00001 0.00000 -0.00010 -0.00010 1.96304 A8 1.78705 0.00001 0.00000 0.00007 0.00007 1.78712 A9 1.70659 -0.00001 0.00000 -0.00039 -0.00039 1.70620 A10 2.06386 0.00000 0.00000 -0.00010 -0.00010 2.06376 A11 2.05858 0.00000 0.00000 0.00028 0.00028 2.05886 A12 1.80910 0.00001 0.00000 0.00021 0.00021 1.80931 A13 1.96314 -0.00001 0.00000 -0.00010 -0.00010 1.96304 A14 1.78707 0.00001 0.00000 0.00006 0.00006 1.78712 A15 1.70660 -0.00001 0.00000 -0.00040 -0.00040 1.70620 A16 2.05347 0.00000 0.00000 -0.00025 -0.00025 2.05322 A17 2.05347 0.00000 0.00000 -0.00025 -0.00025 2.05322 A18 2.09255 0.00000 0.00000 0.00055 0.00055 2.09310 A19 1.80910 0.00001 0.00000 0.00021 0.00021 1.80931 A20 1.78707 0.00001 0.00000 0.00006 0.00006 1.78712 A21 1.70660 -0.00001 0.00000 -0.00040 -0.00040 1.70620 A22 2.06386 0.00000 0.00000 -0.00010 -0.00010 2.06376 A23 2.05858 0.00000 0.00000 0.00028 0.00028 2.05886 A24 1.96314 -0.00001 0.00000 -0.00010 -0.00010 1.96304 A25 1.80911 0.00001 0.00000 0.00020 0.00020 1.80931 A26 1.78705 0.00001 0.00000 0.00007 0.00007 1.78712 A27 1.70659 -0.00001 0.00000 -0.00039 -0.00039 1.70620 A28 2.06386 0.00000 0.00000 -0.00010 -0.00010 2.06376 A29 2.05859 0.00000 0.00000 0.00027 0.00027 2.05886 A30 1.96314 -0.00001 0.00000 -0.00010 -0.00010 1.96304 D1 0.39560 0.00001 0.00000 -0.00059 -0.00059 0.39501 D2 2.85541 -0.00001 0.00000 -0.00053 -0.00053 2.85489 D3 -1.56630 -0.00001 0.00000 -0.00076 -0.00076 -1.56706 D4 3.09939 -0.00001 0.00000 -0.00052 -0.00052 3.09887 D5 -0.72398 -0.00002 0.00000 -0.00046 -0.00046 -0.72444 D6 1.13749 -0.00003 0.00000 -0.00069 -0.00069 1.13679 D7 -0.39564 -0.00001 0.00000 0.00063 0.00063 -0.39501 D8 -2.85544 0.00001 0.00000 0.00055 0.00055 -2.85489 D9 1.56627 0.00001 0.00000 0.00079 0.00079 1.56706 D10 -3.09943 0.00001 0.00000 0.00056 0.00056 -3.09887 D11 0.72396 0.00002 0.00000 0.00048 0.00048 0.72444 D12 -1.13751 0.00003 0.00000 0.00072 0.00072 -1.13679 D13 -0.94363 0.00002 0.00000 0.00079 0.00079 -0.94284 D14 -3.09929 0.00001 0.00000 0.00079 0.00079 -3.09850 D15 1.17399 0.00001 0.00000 0.00100 0.00100 1.17499 D16 -3.09929 0.00001 0.00000 0.00079 0.00079 -3.09850 D17 1.02824 -0.00001 0.00000 0.00079 0.00079 1.02902 D18 -0.98166 0.00000 0.00000 0.00099 0.00099 -0.98067 D19 1.17399 0.00001 0.00000 0.00100 0.00100 1.17499 D20 -0.98166 0.00000 0.00000 0.00099 0.00099 -0.98067 D21 -2.99157 0.00001 0.00000 0.00120 0.00120 -2.99036 D22 0.94369 -0.00002 0.00000 -0.00084 -0.00084 0.94284 D23 3.09935 -0.00001 0.00000 -0.00084 -0.00084 3.09850 D24 -1.17393 -0.00001 0.00000 -0.00106 -0.00106 -1.17499 D25 3.09935 -0.00001 0.00000 -0.00084 -0.00084 3.09850 D26 -1.02818 0.00001 0.00000 -0.00084 -0.00084 -1.02902 D27 0.98173 0.00000 0.00000 -0.00106 -0.00106 0.98067 D28 -1.17393 -0.00001 0.00000 -0.00106 -0.00106 -1.17499 D29 0.98173 0.00000 0.00000 -0.00106 -0.00106 0.98067 D30 2.99163 -0.00001 0.00000 -0.00127 -0.00127 2.99036 D31 1.56628 0.00001 0.00000 0.00079 0.00079 1.56706 D32 -0.39564 -0.00001 0.00000 0.00062 0.00062 -0.39501 D33 -2.85544 0.00001 0.00000 0.00055 0.00055 -2.85489 D34 -1.13751 0.00003 0.00000 0.00072 0.00072 -1.13679 D35 -3.09943 0.00001 0.00000 0.00055 0.00055 -3.09887 D36 0.72396 0.00002 0.00000 0.00048 0.00048 0.72444 D37 -1.56630 -0.00001 0.00000 -0.00076 -0.00076 -1.56706 D38 0.39560 0.00001 0.00000 -0.00059 -0.00059 0.39501 D39 2.85541 -0.00001 0.00000 -0.00053 -0.00053 2.85489 D40 1.13749 -0.00003 0.00000 -0.00070 -0.00070 1.13679 D41 3.09939 -0.00001 0.00000 -0.00052 -0.00052 3.09887 D42 -0.72398 -0.00002 0.00000 -0.00046 -0.00046 -0.72444 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001737 0.001800 YES RMS Displacement 0.000609 0.001200 YES Predicted change in Energy=-2.726650D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4076 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4077 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,14) 1.966 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,11) 1.966 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4077 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4076 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.655 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.655 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.8944 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2507 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9484 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6543 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4798 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.3905 -DE/DX = 0.0 ! ! A9 A(5,3,14) 97.7805 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.2506 -DE/DX = 0.0 ! ! A11 A(1,6,8) 117.948 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.6538 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4796 -DE/DX = 0.0 ! ! A14 A(7,6,11) 102.3914 -DE/DX = 0.0 ! ! A15 A(8,6,11) 97.7812 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.655 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.655 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.8944 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.6536 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.3915 -DE/DX = 0.0 ! ! A21 A(6,11,13) 97.781 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2507 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.948 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4797 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.6544 -DE/DX = 0.0 ! ! A26 A(3,14,15) 102.3905 -DE/DX = 0.0 ! ! A27 A(3,14,16) 97.7807 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.2507 -DE/DX = 0.0 ! ! A29 A(9,14,16) 117.9484 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4797 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.6661 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.6032 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -89.7425 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.5818 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -41.4811 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 65.1733 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -22.6683 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -163.6044 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 89.7409 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.5841 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 41.4798 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -65.1748 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.0662 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -177.5762 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 67.2649 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -177.5763 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 58.9137 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -56.2452 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 67.2648 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -56.2452 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -171.4041 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.0693 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 177.5795 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -67.2613 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 177.5794 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -58.9104 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 56.2488 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -67.2614 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 56.2488 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 171.408 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 89.741 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -22.6682 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -163.6046 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -65.1747 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.584 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 41.4796 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -89.7424 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 22.6662 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 163.603 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 65.1734 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 177.5819 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -41.4812 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RB3LYP|6-31G(d)|C6H10|SA4213|08-De c-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||OptFreq_Chair_TSBerny_ReOptimisation_631Gd||0,1|C,-1.4315925 223,0.0009004979,-0.259053291|H,-1.8243258615,0.0011370609,-1.27637449 45|C,-0.9485779098,1.2190145961,0.2551145755|H,-1.3097034533,2.1461383 634,-0.1897476288|H,-0.8117286915,1.2997572852,1.3320517324|C,-0.95009 17258,-1.2178076437,0.2551331978|H,-1.3123993749,-2.144488151,-0.18969 1898|H,-0.8133255011,-1.298691155,1.3320707035|C,1.4315924628,-0.00089 34565,0.259053333|H,1.8243257158,-0.0011534666,1.2763745494|C,0.948568 9627,-1.2189957635,-0.2551396882|H,1.3097157779,-2.1461316223,0.189680 3857|H,0.8116988186,-1.2997015949,-1.3320771765|C,0.950100724,1.217826 4273,-0.2551081118|H,1.3123870586,2.1444948945,0.1897590949|H,0.813355 5197,1.2987467283,-1.3320452832||Version=EM64W-G09RevD.01|State=1-A|HF =-234.5569308|RMSD=1.219e-009|RMSF=3.056e-005|ZeroPoint=0.1420291|Ther mal=0.1479561|Dipole=-0.0000001,-0.0000005,0.|DipoleDeriv=-0.6953439,0 .0004442,0.0277332,0.0004509,0.0237165,-0.0000172,0.2987113,-0.0001797 ,0.0708958,0.1312409,-0.0000744,-0.041087,-0.0000753,0.0124124,0.00002 46,-0.1380391,0.0000846,-0.1154825,0.2142841,-0.0463098,0.0456098,-0.1 380235,0.0523533,-0.0638919,-0.0797897,0.0789562,0.1128856,0.0582153,0 .1227776,-0.0113706,0.058366,-0.0824013,0.034318,-0.0191494,0.0296952, 0.018989,0.0095748,0.009715,-0.0275717,0.0290518,0.011962,0.0128448,0. 0186451,-0.0426405,-0.1095806,0.2145229,0.0461075,0.0456868,0.1378177, 0.0521171,0.0638358,-0.0798927,-0.078872,0.1128817,0.057984,-0.1229605 ,-0.0114122,-0.0585438,-0.0821724,-0.0343006,-0.0191836,-0.0296639,0.0 189937,0.0095219,-0.0097086,-0.0275884,-0.0290469,0.0120124,-0.0128146 ,0.018698,0.0426151,-0.1095827,-0.6953441,0.0004577,0.0277332,0.000445 3,0.0237164,-0.0000181,0.2987111,-0.0001945,0.0708957,0.1312409,-0.000 074,-0.0410869,-0.0000725,0.0124124,0.0000275,-0.138039,0.0000887,-0.1 154824,0.2142935,-0.0463109,0.0456071,-0.1380191,0.0523498,-0.0638931, -0.079795,0.0789715,0.1128814,0.0582111,0.1227841,-0.0113687,0.0583681 ,-0.0823994,0.0343142,-0.0191461,0.0296874,0.0189943,0.0095706,0.00971 16,-0.0275729,0.0290499,0.011964,0.0128498,0.0186448,-0.0426377,-0.109 5825,0.2145137,0.0461064,0.0456896,0.137822,0.0521205,0.0638346,-0.079 8873,-0.0788567,0.1128857,0.0579883,-0.122954,-0.0114141,-0.0585418,-0 .0821742,-0.0343044,-0.0191869,-0.0296717,0.0189884,0.0095261,-0.00971 2,-0.0275872,-0.0290488,0.0120104,-0.0128096,0.0186983,0.0426179,-0.10 95808|Polar=72.8949324,0.0018025,75.8586551,6.0107301,-0.003696,53.213 6519|PG=C01 [X(C6H10)]|NImag=1||0.27951737,0.00023476,0.65250514,0.208 00678,-0.00012826,0.56831104,-0.06945241,0.00000624,-0.09250499,0.0675 4112,0.00000655,-0.05760638,0.00005584,-0.00000378,0.06011003,-0.10362 195,0.00006284,-0.28860797,0.11225604,-0.00006792,0.30461123,-0.073342 82,-0.01741038,-0.04836312,-0.00080751,-0.00849376,-0.00335582,0.11805 335,-0.07476343,-0.27490208,-0.09233304,0.00042208,0.00158216,0.001165 74,-0.04040425,0.67155935,-0.05341393,-0.08531818,-0.14124690,-0.01037 659,-0.02904118,-0.00982639,0.14271376,0.02019116,0.60298410,0.0066172 7,-0.01686043,0.00655801,-0.00327176,0.00063485,0.00192600,-0.06307480 ,0.08783824,-0.04645779,0.06964527,0.01275171,-0.01880639,0.01382223,- 0.00039623,0.00127107,-0.00005959,0.07649756,-0.25304993,0.09627387,-0 .08388945,0.27021832,0.00604273,-0.00862242,0.00621717,0.00186366,0.00 027179,0.00044996,-0.04704271,0.09591400,-0.10311016,0.04672480,-0.105 06753,0.10302380,-0.00404611,-0.01017931,-0.01600411,0.00445124,-0.003 24204,-0.00310048,-0.02807472,0.00607840,-0.03675160,-0.00108598,-0.00 156214,-0.01053766,0.04748275,-0.00394220,0.00174741,-0.02858860,-0.00 089019,-0.00422225,-0.00221945,-0.00223971,-0.05797234,-0.01449924,0.0 0239218,0.00387487,0.02634851,0.00325987,0.05532644,-0.00142228,0.0023 3465,-0.00888066,-0.00127017,-0.00166340,0.00110570,-0.04608971,-0.018 20486,-0.32767624,-0.00108926,-0.00177304,-0.00978323,0.04508244,0.019 71897,0.34576387,-0.07322860,0.01715769,-0.04824830,-0.00079816,0.0084 9680,-0.00335711,0.05201075,0.02051403,0.00856406,0.00015329,-0.003463 98,-0.00052978,-0.00745008,-0.00072872,0.00174341,0.11816242,0.0745099 5,-0.27500896,0.09239322,-0.00041900,0.00157267,-0.00116189,-0.0206451 9,-0.05247339,0.00617921,-0.00092639,-0.00384457,-0.00276531,0.0041170 6,0.00130513,0.00001176,0.04110537,0.67145186,-0.05330904,0.08538693,- 0.14124828,-0.01034028,0.02905390,-0.00982698,0.00855532,-0.00618956,0 .01228152,-0.00337318,-0.00348506,0.00058742,0.00067269,-0.00057578,0. 00080542,0.14269610,-0.02037109,0.60297787,0.00662251,0.01682931,0.006 54030,-0.00327193,-0.00062917,0.00192600,0.00015832,0.00092141,-0.0033 6895,0.00037337,0.00057702,-0.00028317,-0.00007450,-0.00030149,-0.0005 6395,-0.06328445,-0.08808197,-0.04657738,0.06985930,-0.01278375,-0.018 81163,-0.01382961,0.00040208,0.00127137,0.00005712,0.00345879,-0.00384 997,0.00348950,-0.00057906,-0.00132195,-0.00073750,-0.00002313,0.00018 951,-0.00001565,-0.07674079,-0.25284766,-0.09620879,0.08414616,0.27001 231,0.00605393,0.00861472,0.00621698,0.00186334,-0.00027417,0.00044993 ,-0.00052622,0.00276608,0.00058749,-0.00028226,0.00073786,0.00074133,- 0.00007224,0.00058234,0.00045670,-0.04716210,-0.09584755,-0.10310195,0 .04685553,0.10500150,0.10301501,-0.00402862,0.01018538,-0.01596864,0.0 0445631,0.00323117,-0.00309768,-0.00745376,-0.00410590,0.00067330,-0.0 0007418,0.00002344,-0.00007290,0.00147371,0.00000225,0.00067988,-0.028 08232,-0.00611605,-0.03673843,-0.00108719,0.00156811,-0.01057106,0.047 47668,0.00394989,0.00173028,0.02860856,0.00087932,-0.00422739,0.002223 48,0.00073980,0.00130940,0.00057483,0.00030176,0.00018911,-0.00058220, -0.00000442,-0.00031863,-0.00075596,0.00220113,-0.05796642,0.01453737, -0.00238640,0.00387519,-0.02633565,-0.00324890,0.05533368,-0.00142531, -0.00233332,-0.00888120,-0.00126827,0.00166504,0.00110570,0.00174366,- 0.00001386,0.00080542,-0.00056394,0.00001637,0.00045672,0.00068075,0.0 0075511,0.00008448,-0.04607181,0.01825514,-0.32767487,-0.00108710,0.00 177397,-0.00978233,0.04506272,-0.01976723,0.34576270,-0.01446815,-0.00 003041,0.00047301,0.00071963,-0.00000076,0.00015558,-0.02714792,0.0014 0451,-0.00369977,-0.00135216,0.00042002,0.00064356,0.00109008,0.001655 40,-0.00071046,-0.02724760,-0.00133763,-0.00370064,-0.00134990,-0.0004 1844,0.00064130,0.00109742,-0.00165635,-0.00071352,0.27951734,-0.00003 042,-0.06304538,0.00000017,-0.00000096,-0.00048561,-0.00000001,0.07804 293,0.02602476,0.00080665,-0.00216545,-0.00008968,0.00183909,-0.007596 10,0.00036218,0.00243720,-0.07797626,0.02612375,-0.00080114,0.00216697 ,-0.00009194,-0.00184001,0.00759472,0.00035453,-0.00243645,0.00023083, 0.65250522,0.00047301,-0.00000111,0.00579487,-0.00065195,0.00000041,0. 00043188,-0.00472888,-0.00679479,0.00063260,0.00198693,-0.00040186,-0. 00070227,0.00281835,-0.00179102,0.00101625,-0.00472195,0.00680171,0.00 063281,0.00198760,0.00039932,-0.00070250,0.00282094,0.00178755,0.00101 619,0.20800678,-0.00013091,0.56831109,0.00071963,-0.00000052,-0.000651 95,-0.00043906,0.00000024,0.00020523,0.00047233,-0.00001557,-0.0004324 3,0.00001448,-0.00001694,0.00003075,-0.00005081,-0.00017858,0.00051357 ,0.00047270,0.00001509,-0.00043255,0.00001471,0.00001698,0.00003086,-0 .00005091,0.00017872,0.00051379,-0.06945239,0.00000914,-0.09250498,0.0 6754110,-0.00000075,-0.00048561,0.00000040,0.00000025,-0.00004795,-0.0 0000012,0.00020680,0.00028773,0.00000305,-0.00019835,0.00002855,-0.000 07614,0.00025101,0.00007480,-0.00014118,-0.00020698,0.00028803,-0.0000 0246,0.00019839,0.00002827,0.00007608,-0.00025086,0.00007490,0.0001405 6,0.00000887,-0.05760638,0.00006106,-0.00000613,0.06011002,0.00015558, -0.00000020,0.00043188,0.00020523,-0.00000014,-0.00002120,0.00047218,0 .00011635,-0.00030546,-0.00005310,-0.00000450,0.00021834,-0.00038670,0 .00018496,0.00015115,0.00047182,-0.00011678,-0.00030542,-0.00005306,0. 00000455,0.00021835,-0.00038696,-0.00018445,0.00015118,-0.10362194,0.0 0006792,-0.28860800,0.11225603,-0.00007371,0.30461126,-0.02714851,0.07 804284,-0.00473000,0.00047290,0.00020675,0.00047197,-0.04825290,-0.026 57607,-0.00378483,0.00195879,-0.00041486,-0.00187038,0.00456092,-0.000 05438,-0.00163063,0.09817832,-0.04203477,-0.00604795,-0.01122705,0.000 95066,0.00587382,-0.01601050,-0.00162263,0.00407944,-0.07334370,-0.017 40981,-0.04836404,-0.00080831,-0.00849383,-0.00335573,0.11806093,0.001 40450,0.02602433,-0.00679568,-0.00001532,0.00028779,0.00011620,-0.0265 7612,-0.01611200,-0.00005349,0.00144621,0.00060861,-0.00093772,0.00308 621,0.00017235,-0.00103023,0.04185726,-0.04331521,-0.00149208,-0.01191 450,0.00072429,0.00529256,-0.00578819,-0.00059383,0.00160360,-0.074762 20,-0.27489395,-0.09233378,0.00042199,0.00158291,0.00116615,-0.0404125 2,0.67155499,-0.00369970,0.00080587,0.00063277,-0.00043254,0.00000301, -0.00030542,-0.00378423,-0.00005308,-0.00009632,-0.00024206,0.00005477 ,0.00007397,-0.00016051,0.00003330,0.00028992,-0.00604582,0.00149971,- 0.03323164,-0.00466339,-0.00026825,0.00161456,0.01744513,0.00007467,-0 .00377801,-0.05341630,-0.08532118,-0.14124930,-0.01037658,-0.02904091, -0.00982715,0.14272207,0.02019285,0.60297834,-0.00135210,-0.00216539,0 .00198709,0.00001445,-0.00019837,-0.00005306,0.00195890,0.00144632,-0. 00024200,-0.00027529,-0.00004130,0.00006396,-0.00030528,-0.00003251,0. 00011518,-0.01121326,0.01192947,-0.00466301,0.00055858,-0.00022798,-0. 00066020,0.00133180,0.00037812,0.00001021,0.00661741,-0.01686108,0.006 55753,-0.00327164,0.00063483,0.00192593,-0.06307844,0.08784453,-0.0464 5642,0.06964888,0.00042001,-0.00008975,-0.00040180,-0.00001696,0.00002 854,-0.00000448,-0.00041479,0.00060869,0.00005477,-0.00004130,-0.00000 779,-0.00000691,0.00003136,-0.00004779,0.00003312,-0.00093575,0.000710 57,0.00027407,0.00022761,0.00026515,-0.00003298,0.00019169,0.00000206, -0.00038092,0.01275188,-0.01880650,0.01382128,-0.00039640,0.00127107,- 0.00005953,0.07650347,-0.25305498,0.09626630,-0.08389558,0.27022398,0. 00064361,0.00183920,-0.00070249,0.00003077,-0.00007612,0.00021835,-0.0 0187052,-0.00093780,0.00007395,0.00006396,-0.00000692,-0.00004528,0.00 024980,-0.00000713,-0.00011103,0.00586716,-0.00529992,0.00161454,-0.00 066015,0.00003381,0.00005032,-0.00048951,-0.00030480,0.00031847,0.0060 4323,-0.00862244,0.00621702,0.00186368,0.00027185,0.00044992,-0.047041 69,0.09590581,-0.10310095,0.04672361,-0.10505926,0.10301385,0.00109000 ,-0.00759565,0.00281867,-0.00005083,0.00025102,-0.00038673,0.00456051, 0.00308590,-0.00016047,-0.00030521,0.00003138,0.00024975,-0.00057692,- 0.00001947,0.00011979,-0.01600123,0.00580737,0.01744508,0.00133109,-0. 00019335,-0.00048913,-0.00272308,0.00018815,0.00043400,-0.00404630,-0. 01017806,-0.01600447,0.00445117,-0.00324200,-0.00310047,-0.02807759,0. 00607879,-0.03675739,-0.00108617,-0.00156184,-0.01053807,0.04748493,0. 00165550,0.00036196,-0.00179110,-0.00017857,0.00007481,0.00018494,-0.0 0005422,0.00017245,0.00003329,-0.00003252,-0.00004780,-0.00000712,-0.0 0001948,0.00001498,0.00006308,0.00164184,-0.00060309,-0.00009649,-0.00 037978,0.00000277,0.00030541,-0.00018463,0.00009374,-0.00021390,-0.003 94270,0.00174811,-0.02858850,-0.00089016,-0.00422222,-0.00221963,-0.00 223831,-0.05797112,-0.01448976,0.00239265,0.00387403,0.02634892,0.0032 5846,0.05532527,-0.00071045,0.00243737,0.00101619,0.00051362,-0.000141 20,0.00015118,-0.00163081,-0.00103034,0.00028993,0.00011518,0.00003311 ,-0.00011103,0.00011982,0.00006308,-0.00004641,0.00407749,-0.00160871, -0.00377806,0.00001067,0.00038091,0.00031848,0.00043427,0.00021336,0.0 0028305,-0.00142241,0.00233519,-0.00888133,-0.00127037,-0.00166348,0.0 0110569,-0.04609540,-0.01819591,-0.32767518,-0.00108932,-0.00177254,-0 .00978214,0.04508819,0.01970915,0.34576300,-0.02724701,-0.07797635,-0. 00472083,0.00047213,-0.00020703,0.00047204,0.09817929,0.04185748,-0.00 604363,-0.01121344,-0.00093546,0.00586689,-0.01600250,0.00164208,0.004 07736,-0.04818640,0.02661633,-0.00378403,0.00195762,0.00041311,-0.0018 6935,0.00455670,0.00004874,-0.00162950,-0.07322770,0.01715827,-0.04824 738,-0.00079735,0.00849672,-0.00335721,0.05201074,0.02051404,0.0085631 5,0.00015289,-0.00346380,-0.00052972,-0.00744952,-0.00072886,0.0017436 7,0.11815479,-0.00133764,0.02612418,0.00680081,0.00001534,0.00028797,- 0.00011693,-0.04203499,-0.04331496,0.00149945,0.01192946,0.00071037,-0 .00529953,0.00580784,-0.00060323,-0.00160876,0.02661628,-0.01617875,0. 00005774,-0.00144804,0.00060998,0.00094016,-0.00309139,0.00017625,0.00 103237,0.07451118,-0.27501718,0.09239253,-0.00041909,0.00157192,-0.001 16147,-0.02064519,-0.05247340,0.00617850,-0.00092639,-0.00384444,-0.00 276544,0.00411687,0.00130522,0.00001167,0.04109708,0.67145634,-0.00370 071,-0.00080192,0.00063264,-0.00043243,-0.00000250,-0.00030546,-0.0060 4575,-0.00149182,-0.03323055,-0.00466337,0.00027425,0.00161453,0.01744 457,-0.00009657,-0.00377758,-0.00378463,0.00005815,-0.00009629,-0.0002 4208,-0.00005446,0.00007395,-0.00016054,-0.00003309,0.00028994,-0.0533 0669,0.08538400,-0.14124590,-0.01034029,0.02905417,-0.00982622,0.00855 623,-0.00619028,0.01228152,-0.00337332,-0.00348531,0.00058745,0.000672 61,-0.00057566,0.00080541,0.14268777,-0.02036945,0.60298368,-0.0013499 6,0.00216704,0.00198744,0.00001475,0.00019837,-0.00005309,-0.01122724, -0.01191450,-0.00466376,0.00055857,0.00022759,-0.00066010,0.00133107,- 0.00037988,0.00001069,0.00195751,-0.00144794,-0.00024213,-0.00027520,0 .00004164,0.00006397,-0.00030521,0.00003284,0.00011514,0.00662237,0.01 682865,0.00654079,-0.00327205,-0.00062918,0.00192607,0.00015873,0.0009 2142,-0.00336881,0.00037337,0.00057694,-0.00028318,-0.00007458,-0.0003 0143,-0.00056397,-0.06328079,-0.08807567,-0.04657875,0.06985566,-0.000 41845,-0.00009187,0.00039938,0.00001696,0.00002828,0.00000456,0.000950 37,0.00072409,-0.00026842,-0.00022796,0.00026511,0.00003381,-0.0001932 9,0.00000282,0.00038095,0.00041319,0.00060990,-0.00005446,0.00004163,- 0.00000790,0.00000684,-0.00003106,-0.00004780,-0.00003325,-0.01278358, -0.01881152,-0.01383056,0.00040191,0.00127137,0.00005719,0.00345896,-0 .00385010,0.00348926,-0.00057913,-0.00132195,-0.00073752,-0.00002311,0 .00018951,-0.00001566,-0.07673487,-0.25284263,-0.09621635,0.08414003,0 .27000665,0.00064126,-0.00183990,-0.00070228,0.00003084,0.00007610,0.0 0021834,0.00587354,0.00529217,0.00161455,-0.00066014,-0.00003298,0.000 05022,-0.00048902,0.00030543,0.00031854,-0.00186921,0.00094009,0.00007 397,0.00006397,0.00000683,-0.00004528,0.00024976,0.00000681,-0.0001110 3,0.00605344,0.00861471,0.00621713,0.00186332,-0.00027411,0.00044996,- 0.00052628,0.00276595,0.00058746,-0.00028225,0.00073784,0.00074133,-0. 00007217,0.00058229,0.00045672,-0.04716312,-0.09585574,-0.10311115,0.0 4685672,0.10500976,0.10302495,0.00109750,0.00759518,0.00282062,-0.0000 5088,-0.00025084,-0.00038693,-0.01601178,-0.00578866,0.01744462,0.0013 3178,0.00019163,-0.00048940,-0.00272287,-0.00018464,0.00043415,0.00455 711,-0.00309170,-0.00016057,-0.00030528,-0.00003103,0.00024981,-0.0005 7687,0.00002022,0.00011974,-0.00402842,0.01018663,-0.01596827,0.004456 39,0.00323121,-0.00309768,-0.00745433,-0.00410608,0.00067339,-0.000074 10,0.00002346,-0.00007297,0.00147371,0.00000219,0.00067981,-0.02807945 ,-0.00611567,-0.03673262,-0.00108700,0.00156840,-0.01057065,0.04747449 ,-0.00165624,0.00035475,0.00178747,0.00017874,0.00007489,-0.00018447,- 0.00162286,-0.00059397,0.00007475,0.00037821,0.00000211,-0.00030482,0. 00018817,0.00009376,0.00021335,0.00004890,0.00017615,-0.00003310,0.000 03283,-0.00004780,0.00000682,0.00002021,0.00001493,-0.00006323,0.00394 939,0.00172958,0.02860865,0.00087934,-0.00422742,0.00222330,0.00073967 ,0.00130932,0.00057495,0.00030182,0.00018911,-0.00058225,-0.00000447,- 0.00031863,-0.00075598,0.00220252,-0.05796764,0.01454683,-0.00238593,0 .00387603,-0.02633524,-0.00325030,0.05533483,-0.00071353,-0.00243628,0 .00101625,0.00051374,0.00014054,0.00015115,0.00407931,0.00160365,-0.00 377753,0.00001022,-0.00038097,0.00031853,0.00043389,-0.00021390,0.0002 8310,-0.00162932,0.00103226,0.00028993,0.00011514,-0.00003326,-0.00011 103,0.00011970,-0.00006323,-0.00004641,-0.00142518,-0.00233278,-0.0088 8053,-0.00126808,0.00166496,0.00110571,0.00174339,-0.00001395,0.000805 43,-0.00056392,0.00001636,0.00045670,0.00068082,0.00075509,0.00008448, -0.04606611,0.01826408,-0.32767596,-0.00108704,0.00177447,-0.00978341, 0.04505696,-0.01977704,0.34576359||0.00006867,0.00000023,-0.00008271,0 .00000858,0.00000010,0.00000652,0.00002198,0.00000340,0.00006448,0.000 00949,-0.00000456,-0.00000246,0.00001022,-0.00002191,-0.00000147,0.000 02225,-0.00000385,0.00006460,0.00000853,0.00000458,-0.00000188,0.00001 025,0.00002222,-0.00000132,-0.00006870,0.00000002,0.00008271,-0.000008 59,0.00000008,-0.00000654,-0.00002162,-0.00000401,-0.00006462,-0.00000 857,0.00000457,0.00000188,-0.00001041,0.00002231,0.00000141,-0.0000225 7,0.00000319,-0.00006445,-0.00000945,-0.00000456,0.00000245,-0.0000100 7,-0.00002181,0.00000138|||@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 3 minutes 1.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 14:43:56 2015.