Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7860. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_TS_reopt_DFT6-31.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=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=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- chair_TS_reopt_DFT6-31 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41245 0.00245 0.27753 H 1.80414 0.00315 1.27955 C 0.97898 -1.20443 -0.25685 H 1.30486 -2.1234 0.19819 H 0.82489 -1.27622 -1.31756 C 0.97472 1.20797 -0.25663 H 0.82065 1.2795 -1.31735 H 1.29697 2.12801 0.19881 C -1.41245 -0.00263 -0.27754 H -1.80453 -0.0036 -1.27941 C -0.97933 1.20452 0.25662 H -1.30488 2.12333 -0.19896 H -0.82515 1.27693 1.31725 C -0.97451 -1.20788 0.25691 H -0.81972 -1.27949 1.31752 H -1.29643 -2.12817 -0.19829 Add virtual bond connecting atoms C11 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C3 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0199 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0203 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1909 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1793 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5043 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.9982 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.856 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8532 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8254 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.596 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.4478 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8556 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0024 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8636 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8261 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 96.4448 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 100.5795 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1926 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.187 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5055 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.849 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 100.5804 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 96.4249 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0029 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8772 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8229 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8607 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 96.4233 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 100.5563 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8863 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.0087 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8151 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.1315 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.513 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 91.207 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.79 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.8285 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -68.4515 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 164.4928 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 18.1027 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -91.2244 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -35.8464 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 177.7635 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 68.4364 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 54.9864 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -66.3709 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 177.8875 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 177.8881 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 56.5308 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -59.2108 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -66.3447 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 172.298 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 56.5564 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.9457 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -177.8453 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 66.3994 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 66.3867 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -56.5128 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -172.2681 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -177.8496 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 59.2508 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -56.5044 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -91.2561 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.0627 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.4863 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 68.4368 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.7556 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.8208 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 91.2304 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -164.5033 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -18.0693 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -68.4636 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 35.8027 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.7633 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 1.412453 0.002454 0.277529 2 1 0 1.804136 0.003152 1.279551 3 6 0 0.978982 -1.204435 -0.256848 4 1 0 1.304861 -2.123397 0.198192 5 1 0 0.824886 -1.276218 -1.317561 6 6 0 0.974716 1.207969 -0.256627 7 1 0 0.820649 1.279502 -1.317355 8 1 0 1.296968 2.128008 0.198807 9 6 0 -1.412447 -0.002635 -0.277543 10 1 0 -1.804533 -0.003598 -1.279405 11 6 0 -0.979326 1.204521 0.256621 12 1 0 -1.304878 2.123332 -0.198955 13 1 0 -0.825153 1.276930 1.317248 14 6 0 -0.974511 -1.207883 0.256909 15 1 0 -0.819716 -1.279487 1.317520 16 1 0 -1.296430 -2.128172 -0.198293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389257 2.121242 0.000000 4 H 2.130049 2.437380 1.075988 0.000000 5 H 2.127099 3.056258 1.074249 1.801554 0.000000 6 C 1.389318 2.121170 2.412407 3.378439 2.705405 7 H 2.127144 3.056180 2.705492 3.756470 2.555723 8 H 2.130145 2.437260 3.378448 4.251412 3.756460 9 C 2.878921 3.573651 2.676506 3.479614 2.776564 10 H 3.573944 4.423889 3.199311 4.042916 2.921448 11 C 2.676941 3.199584 3.146695 4.036826 3.447796 12 H 3.479806 4.043157 4.036509 5.000317 4.164626 13 H 2.777083 2.921831 3.448167 4.165510 4.022861 14 C 2.676366 3.198951 2.019924 2.457061 2.391956 15 H 2.776244 2.920823 2.391565 2.545369 3.106183 16 H 3.479083 4.042286 2.456465 2.631338 2.545303 6 7 8 9 10 6 C 0.000000 7 H 1.074243 0.000000 8 H 1.075983 1.801552 0.000000 9 C 2.676667 2.777012 3.479580 0.000000 10 H 3.199718 2.922219 4.043286 1.075853 0.000000 11 C 2.020326 2.392265 2.457170 1.389299 2.121296 12 H 2.457187 2.545728 2.632079 2.130136 2.437387 13 H 2.391938 3.106414 2.545318 2.127337 3.056394 14 C 3.146355 3.447897 4.036231 1.389263 2.121203 15 H 3.447515 4.022659 4.164480 2.127418 3.056432 16 H 4.036254 4.164921 4.999847 2.130176 2.437374 11 12 13 14 15 11 C 0.000000 12 H 1.075987 0.000000 13 H 1.074217 1.801501 0.000000 14 C 2.412410 3.378454 2.705721 0.000000 15 H 2.705786 3.756895 2.556423 1.074236 0.000000 16 H 3.378513 4.251513 3.756819 1.075998 1.801447 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 -1.412453 0.002453 -0.277529 2 1 0 -1.804136 0.003152 -1.279551 3 6 0 -0.978982 -1.204435 0.256848 4 1 0 -1.304861 -2.123397 -0.198192 5 1 0 -0.824886 -1.276218 1.317561 6 6 0 -0.974716 1.207969 0.256627 7 1 0 -0.820649 1.279502 1.317355 8 1 0 -1.296968 2.128008 -0.198807 9 6 0 1.412447 -0.002635 0.277543 10 1 0 1.804533 -0.003598 1.279405 11 6 0 0.979326 1.204521 -0.256621 12 1 0 1.304878 2.123332 0.198955 13 1 0 0.825153 1.276930 -1.317248 14 6 0 0.974511 -1.207883 -0.256909 15 1 0 0.819716 -1.279487 -1.317520 16 1 0 1.296430 -2.128172 0.198293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906914 4.0344259 2.4718468 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 231.7667611973 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= 4.05D-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) = -234.554422071 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.34D-01 2.09D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.31D-02 5.88D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.21D-04 3.30D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.62D-07 9.09D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D-10 2.08D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.27D-14 6.33D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 248 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18064 -10.18064 -10.18063 -10.18061 -10.16427 Alpha occ. eigenvalues -- -10.16425 -0.80948 -0.75410 -0.69869 -0.63357 Alpha occ. eigenvalues -- -0.55681 -0.54558 -0.47459 -0.45425 -0.43563 Alpha occ. eigenvalues -- -0.40535 -0.37429 -0.36276 -0.35923 -0.35145 Alpha occ. eigenvalues -- -0.33794 -0.25149 -0.19860 Alpha virt. eigenvalues -- 0.00311 0.05048 0.11107 0.11487 0.13349 Alpha virt. eigenvalues -- 0.14419 0.15287 0.15851 0.19326 0.19531 Alpha virt. eigenvalues -- 0.20365 0.20558 0.22948 0.31503 0.32011 Alpha virt. eigenvalues -- 0.36211 0.36526 0.50415 0.50721 0.51346 Alpha virt. eigenvalues -- 0.52545 0.57458 0.57530 0.60769 0.63210 Alpha virt. eigenvalues -- 0.63410 0.65705 0.67290 0.73344 0.75334 Alpha virt. eigenvalues -- 0.80036 0.81748 0.82564 0.85337 0.87112 Alpha virt. eigenvalues -- 0.87619 0.88491 0.91305 0.95032 0.95384 Alpha virt. eigenvalues -- 0.96029 0.97170 0.99105 1.07662 1.17193 Alpha virt. eigenvalues -- 1.18932 1.22747 1.23600 1.37999 1.39783 Alpha virt. eigenvalues -- 1.41914 1.54303 1.56242 1.56340 1.73332 Alpha virt. eigenvalues -- 1.74434 1.74764 1.79723 1.81806 1.90167 Alpha virt. eigenvalues -- 1.99382 2.02587 2.04836 2.07424 2.08765 Alpha virt. eigenvalues -- 2.10251 2.24511 2.27066 2.27313 2.27774 Alpha virt. eigenvalues -- 2.30191 2.31005 2.33058 2.50887 2.54253 Alpha virt. eigenvalues -- 2.60303 2.60521 2.77896 2.81345 2.86792 Alpha virt. eigenvalues -- 2.89748 4.17400 4.27037 4.28239 4.41857 Alpha virt. eigenvalues -- 4.42274 4.51023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786393 0.379945 0.566615 -0.028275 -0.033465 0.566691 2 H 0.379945 0.617887 -0.054920 -0.007558 0.006001 -0.054920 3 C 0.566615 -0.054920 5.088426 0.362205 0.377041 -0.046232 4 H -0.028275 -0.007558 0.362205 0.574603 -0.042420 0.005825 5 H -0.033465 0.006001 0.377041 -0.042420 0.571813 -0.009276 6 C 0.566691 -0.054920 -0.046232 0.005825 -0.009276 5.088400 7 H -0.033467 0.006001 -0.009277 -0.000097 0.005327 0.377043 8 H -0.028274 -0.007560 0.005825 -0.000231 -0.000096 0.362207 9 C -0.052454 -0.000375 -0.038360 0.001940 -0.006989 -0.038350 10 H -0.000373 0.000027 -0.001126 -0.000045 0.001553 -0.001121 11 C -0.038335 -0.001121 -0.023383 0.000595 -0.000204 0.137341 12 H 0.001938 -0.000045 0.000595 -0.000002 -0.000044 -0.008697 13 H -0.006985 0.001551 -0.000205 -0.000044 0.000080 -0.020640 14 C -0.038383 -0.001128 0.137429 -0.008713 -0.020656 -0.023405 15 H -0.006994 0.001556 -0.020668 -0.002030 0.002264 -0.000205 16 H 0.001941 -0.000045 -0.008721 -0.000774 -0.002031 0.000596 7 8 9 10 11 12 1 C -0.033467 -0.028274 -0.052454 -0.000373 -0.038335 0.001938 2 H 0.006001 -0.007560 -0.000375 0.000027 -0.001121 -0.000045 3 C -0.009277 0.005825 -0.038360 -0.001126 -0.023383 0.000595 4 H -0.000097 -0.000231 0.001940 -0.000045 0.000595 -0.000002 5 H 0.005327 -0.000096 -0.006989 0.001553 -0.000204 -0.000044 6 C 0.377043 0.362207 -0.038350 -0.001121 0.137341 -0.008697 7 H 0.571806 -0.042427 -0.006982 0.001550 -0.020629 -0.002029 8 H -0.042427 0.574609 0.001938 -0.000045 -0.008703 -0.000770 9 C -0.006982 0.001938 4.786291 0.379944 0.566677 -0.028271 10 H 0.001550 -0.000045 0.379944 0.617830 -0.054903 -0.007557 11 C -0.020629 -0.008703 0.566677 -0.054903 5.088309 0.362208 12 H -0.002029 -0.000770 -0.028271 -0.007557 0.362208 0.574595 13 H 0.002260 -0.002031 -0.033449 0.005997 0.377054 -0.042435 14 C -0.000205 0.000596 0.566638 -0.054908 -0.046228 0.005824 15 H 0.000080 -0.000045 -0.033445 0.005997 -0.009266 -0.000096 16 H -0.000044 -0.000002 -0.028264 -0.007557 0.005824 -0.000231 13 14 15 16 1 C -0.006985 -0.038383 -0.006994 0.001941 2 H 0.001551 -0.001128 0.001556 -0.000045 3 C -0.000205 0.137429 -0.020668 -0.008721 4 H -0.000044 -0.008713 -0.002030 -0.000774 5 H 0.000080 -0.020656 0.002264 -0.002031 6 C -0.020640 -0.023405 -0.000205 0.000596 7 H 0.002260 -0.000205 0.000080 -0.000044 8 H -0.002031 0.000596 -0.000045 -0.000002 9 C -0.033449 0.566638 -0.033445 -0.028264 10 H 0.005997 -0.054908 0.005997 -0.007557 11 C 0.377054 -0.046228 -0.009266 0.005824 12 H -0.042435 0.005824 -0.000096 -0.000231 13 H 0.571762 -0.009269 0.005318 -0.000096 14 C -0.009269 5.088386 0.377055 0.362201 15 H 0.005318 0.377055 0.571788 -0.042436 16 H -0.000096 0.362201 -0.042436 0.574610 Mulliken charges: 1 1 C -0.036519 2 H 0.114705 3 C -0.335243 4 H 0.145019 5 H 0.151104 6 C -0.335255 7 H 0.151092 8 H 0.145010 9 C -0.036489 10 H 0.114738 11 C -0.335235 12 H 0.145017 13 H 0.151133 14 C -0.335235 15 H 0.151128 16 H 0.145030 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078186 3 C -0.039120 6 C -0.039153 9 C 0.078249 11 C -0.039084 14 C -0.039077 APT charges: 1 1 C -0.409262 2 H 0.421522 3 C -0.870100 4 H 0.496961 5 H 0.367066 6 C -0.870236 7 H 0.367154 8 H 0.496890 9 C -0.409559 10 H 0.421679 11 C -0.870112 12 H 0.496902 13 H 0.367206 14 C -0.870082 15 H 0.367139 16 H 0.496830 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012260 3 C -0.006073 6 C -0.006191 9 C 0.012120 11 C -0.006004 14 C -0.006112 Electronic spatial extent (au): = 567.5508 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2011 YY= -35.4643 ZZ= -36.1383 XY= 0.0136 XZ= 1.7069 YZ= -0.0035 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2665 YY= 2.4702 ZZ= 1.7963 XY= 0.0136 XZ= 1.7069 YZ= -0.0035 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0017 YYY= -0.0023 ZZZ= -0.0001 XYY= -0.0012 XXY= 0.0001 XXZ= 0.0032 XZZ= -0.0001 YZZ= 0.0009 YYZ= -0.0019 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.6582 YYYY= -312.4344 ZZZZ= -90.7476 XXXY= 0.0878 XXXZ= 10.3647 YYYX= 0.0281 YYYZ= -0.0199 ZZZX= 1.5172 ZZZY= -0.0037 XXYY= -110.9206 XXZZ= -72.9677 YYZZ= -69.1455 XXYZ= -0.0064 YYXZ= 3.5287 ZZXY= 0.0024 N-N= 2.317667611973D+02 E-N=-1.005929119776D+03 KE= 2.325130931271D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 124.002 0.003 120.946 11.622 -0.022 77.534 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009008050 0.000115819 -0.004013983 2 1 0.002594787 -0.000008176 0.009815487 3 6 -0.005723370 -0.002042893 0.004132670 4 1 0.003743619 -0.008033808 0.002731500 5 1 -0.000678257 -0.001102944 -0.009248706 6 6 -0.005696559 0.001972001 0.004151876 7 1 -0.000697885 0.001102723 -0.009249549 8 1 0.003729007 0.008043040 0.002733922 9 6 -0.009044703 0.000025165 0.004082567 10 1 -0.002579260 -0.000001758 -0.009814112 11 6 0.005740544 0.002009652 -0.004205135 12 1 -0.003761866 0.008025387 -0.002734792 13 1 0.000673757 0.001082683 0.009266379 14 6 0.005789864 -0.002095469 -0.004177822 15 1 0.000656163 -0.001064242 0.009258134 16 1 -0.003753892 -0.008027180 -0.002728435 ------------------------------------------------------------------- Cartesian Forces: Max 0.009815487 RMS 0.005229642 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012663206 RMS 0.004216307 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 --- -0.03921 0.00491 0.00801 0.00991 0.01201 Eigenvalues --- 0.01535 0.02486 0.02619 0.03860 0.03981 Eigenvalues --- 0.04157 0.04306 0.05337 0.05419 0.05429 Eigenvalues --- 0.05601 0.05684 0.05842 0.06152 0.06792 Eigenvalues --- 0.06973 0.07256 0.08268 0.10871 0.11930 Eigenvalues --- 0.13736 0.14594 0.15220 0.37512 0.37920 Eigenvalues --- 0.38039 0.38159 0.38184 0.38294 0.38303 Eigenvalues --- 0.38593 0.38664 0.38727 0.38932 0.45520 Eigenvalues --- 0.49238 0.51943 Eigenvectors required to have negative eigenvalues: R9 R6 D42 D11 D4 1 0.56610 -0.56596 -0.11295 -0.11281 -0.11279 D35 D39 D1 D32 D8 1 -0.11272 -0.11002 -0.10993 -0.10990 -0.10990 RFO step: Lambda0=9.698146890D-09 Lambda=-4.48415062D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01630825 RMS(Int)= 0.00045065 Iteration 2 RMS(Cart)= 0.00032766 RMS(Int)= 0.00027081 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00027081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.01009 0.00000 0.02606 0.02606 2.05913 R2 2.62531 0.01266 0.00000 0.02833 0.02833 2.65365 R3 2.62543 0.01257 0.00000 0.02824 0.02824 2.65367 R4 2.03332 0.00915 0.00000 0.02418 0.02418 2.05750 R5 2.03004 0.00930 0.00000 0.02478 0.02478 2.05482 R6 3.81710 0.00290 0.00000 -0.04251 -0.04251 3.77459 R7 2.03002 0.00931 0.00000 0.02479 0.02479 2.05481 R8 2.03331 0.00915 0.00000 0.02419 0.02419 2.05750 R9 3.81786 0.00290 0.00000 -0.04326 -0.04326 3.77460 R10 2.03307 0.01008 0.00000 0.02605 0.02605 2.05912 R11 2.62539 0.01258 0.00000 0.02827 0.02827 2.65366 R12 2.62533 0.01263 0.00000 0.02831 0.02831 2.65364 R13 2.03332 0.00915 0.00000 0.02418 0.02418 2.05750 R14 2.02998 0.00932 0.00000 0.02483 0.02483 2.05481 R15 2.03001 0.00931 0.00000 0.02480 0.02480 2.05481 R16 2.03334 0.00914 0.00000 0.02416 0.02416 2.05751 A1 2.06282 -0.00024 0.00000 -0.00624 -0.00660 2.05622 A2 2.06262 -0.00022 0.00000 -0.00605 -0.00642 2.05620 A3 2.10320 0.00013 0.00000 -0.00458 -0.00522 2.09798 A4 2.07691 0.00005 0.00000 -0.00661 -0.00729 2.06962 A5 2.07443 -0.00029 0.00000 -0.01013 -0.01064 2.06379 A6 1.77767 0.00060 0.00000 0.02112 0.02111 1.79878 A7 1.98663 -0.00044 0.00000 -0.01515 -0.01567 1.97096 A8 1.75573 0.00084 0.00000 0.02381 0.02379 1.77952 A9 1.68333 -0.00026 0.00000 0.01137 0.01149 1.69482 A10 2.07442 -0.00027 0.00000 -0.01009 -0.01061 2.06381 A11 2.07698 0.00003 0.00000 -0.00671 -0.00740 2.06959 A12 1.77786 0.00058 0.00000 0.02100 0.02099 1.79885 A13 1.98664 -0.00044 0.00000 -0.01517 -0.01569 1.97095 A14 1.68328 -0.00028 0.00000 0.01139 0.01151 1.69479 A15 1.75544 0.00087 0.00000 0.02408 0.02406 1.77950 A16 2.06285 -0.00024 0.00000 -0.00625 -0.00662 2.05623 A17 2.06275 -0.00023 0.00000 -0.00616 -0.00653 2.05623 A18 2.10322 0.00014 0.00000 -0.00458 -0.00522 2.09800 A19 1.77760 0.00061 0.00000 0.02125 0.02124 1.79885 A20 1.75546 0.00085 0.00000 0.02407 0.02405 1.77951 A21 1.68293 -0.00026 0.00000 0.01172 0.01185 1.69478 A22 2.07699 0.00003 0.00000 -0.00672 -0.00742 2.06957 A23 2.07480 -0.00030 0.00000 -0.01044 -0.01097 2.06383 A24 1.98658 -0.00043 0.00000 -0.01510 -0.01563 1.97096 A25 1.77781 0.00057 0.00000 0.02098 0.02098 1.79878 A26 1.68290 -0.00024 0.00000 0.01176 0.01189 1.69479 A27 1.75504 0.00089 0.00000 0.02446 0.02444 1.77947 A28 2.07496 -0.00031 0.00000 -0.01059 -0.01112 2.06384 A29 2.07709 0.00004 0.00000 -0.00677 -0.00747 2.06962 A30 1.98645 -0.00043 0.00000 -0.01496 -0.01550 1.97095 D1 -0.31645 -0.00128 0.00000 -0.05502 -0.05482 -0.37127 D2 -2.87129 0.00011 0.00000 0.00829 0.00813 -2.86317 D3 1.59186 0.00015 0.00000 -0.01483 -0.01480 1.57707 D4 -3.10302 -0.00023 0.00000 -0.00086 -0.00073 -3.10375 D5 0.62533 0.00117 0.00000 0.06245 0.06221 0.68754 D6 -1.19470 0.00121 0.00000 0.03933 0.03929 -1.15541 D7 2.87094 -0.00010 0.00000 -0.00810 -0.00794 2.86301 D8 0.31595 0.00129 0.00000 0.05538 0.05518 0.37113 D9 -1.59217 -0.00017 0.00000 0.01499 0.01496 -1.57721 D10 -0.62564 -0.00116 0.00000 -0.06229 -0.06206 -0.68770 D11 3.10256 0.00023 0.00000 0.00119 0.00106 3.10362 D12 1.19444 -0.00123 0.00000 -0.03920 -0.03917 1.15528 D13 0.95969 -0.00064 0.00000 -0.01218 -0.01245 0.94724 D14 -1.15839 -0.00038 0.00000 -0.01017 -0.01032 -1.16872 D15 3.10472 -0.00006 0.00000 -0.00294 -0.00297 3.10175 D16 3.10473 -0.00006 0.00000 -0.00293 -0.00296 3.10177 D17 0.98665 0.00019 0.00000 -0.00092 -0.00084 0.98581 D18 -1.03342 0.00051 0.00000 0.00631 0.00652 -1.02690 D19 -1.15793 -0.00041 0.00000 -0.01057 -0.01074 -1.16867 D20 3.00717 -0.00015 0.00000 -0.00856 -0.00861 2.99856 D21 0.98710 0.00017 0.00000 -0.00133 -0.00126 0.98584 D22 -0.95898 0.00062 0.00000 0.01179 0.01206 -0.94693 D23 -3.10399 0.00005 0.00000 0.00254 0.00256 -3.10142 D24 1.15889 0.00038 0.00000 0.00999 0.01015 1.16904 D25 1.15867 0.00040 0.00000 0.01020 0.01036 1.16903 D26 -0.98633 -0.00017 0.00000 0.00094 0.00086 -0.98547 D27 -3.00665 0.00016 0.00000 0.00839 0.00845 -2.99820 D28 -3.10406 0.00005 0.00000 0.00260 0.00262 -3.10144 D29 1.03412 -0.00052 0.00000 -0.00666 -0.00687 1.02725 D30 -0.98619 -0.00018 0.00000 0.00079 0.00072 -0.98547 D31 -1.59272 -0.00015 0.00000 0.01541 0.01538 -1.57734 D32 0.31525 0.00130 0.00000 0.05595 0.05574 0.37100 D33 2.87083 -0.00011 0.00000 -0.00811 -0.00794 2.86289 D34 1.19445 -0.00121 0.00000 -0.03921 -0.03917 1.15528 D35 3.10242 0.00024 0.00000 0.00133 0.00119 3.10361 D36 -0.62519 -0.00118 0.00000 -0.06273 -0.06249 -0.68768 D37 1.59227 0.00016 0.00000 -0.01510 -0.01506 1.57721 D38 -2.87112 0.00012 0.00000 0.00826 0.00809 -2.86304 D39 -0.31537 -0.00131 0.00000 -0.05591 -0.05570 -0.37107 D40 -1.19492 0.00123 0.00000 0.03954 0.03950 -1.15541 D41 0.62487 0.00119 0.00000 0.06290 0.06265 0.68753 D42 -3.10255 -0.00024 0.00000 -0.00127 -0.00114 -3.10369 Item Value Threshold Converged? Maximum Force 0.012663 0.000450 NO RMS Force 0.004216 0.000300 NO Maximum Displacement 0.036957 0.001800 NO RMS Displacement 0.016173 0.001200 NO Predicted change in Energy=-2.366994D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430478 0.002637 0.274306 2 1 0 1.818716 0.003319 1.292438 3 6 0 0.969176 -1.215569 -0.250189 4 1 0 1.320387 -2.142720 0.199803 5 1 0 0.829921 -1.292924 -1.325819 6 6 0 0.964678 1.219183 -0.250089 7 1 0 0.825271 1.296192 -1.325723 8 1 0 1.312386 2.147565 0.200086 9 6 0 -1.430384 -0.002707 -0.274325 10 1 0 -1.818744 -0.003523 -1.292407 11 6 0 -0.969129 1.215589 0.250020 12 1 0 -1.320303 2.142640 -0.200206 13 1 0 -0.829994 1.293174 1.325644 14 6 0 -0.964552 -1.219165 0.250209 15 1 0 -0.824982 -1.296016 1.325831 16 1 0 -1.312263 -2.147632 -0.199788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089643 0.000000 3 C 1.404250 2.141753 0.000000 4 H 2.149471 2.459201 1.088784 0.000000 5 H 2.144656 3.084353 1.087362 1.813900 0.000000 6 C 1.404260 2.141751 2.434756 3.410472 2.736062 7 H 2.144681 3.084351 2.736133 3.794533 2.589120 8 H 2.149458 2.459145 3.410456 4.290292 3.794486 9 C 2.912997 3.607136 2.688774 3.517270 2.807005 10 H 3.607225 4.462352 3.213685 4.081298 2.946031 11 C 2.688858 3.213769 3.149248 4.064805 3.465903 12 H 3.517325 4.081436 4.064699 5.049511 4.206373 13 H 2.807228 2.946267 3.466129 4.206783 4.058753 14 C 2.688782 3.213610 1.997427 2.465043 2.389443 15 H 2.807010 2.945934 2.389417 2.566604 3.125694 16 H 3.517250 4.081221 2.465005 2.662807 2.566598 6 7 8 9 10 6 C 0.000000 7 H 1.087361 0.000000 8 H 1.088784 1.813894 0.000000 9 C 2.688852 2.807232 3.517317 0.000000 10 H 3.213857 2.946385 4.081506 1.089640 0.000000 11 C 1.997431 2.389421 2.465032 1.404257 2.141765 12 H 2.465035 2.566467 2.662951 2.149448 2.459139 13 H 2.389405 3.125646 2.566448 2.144686 3.084355 14 C 3.149248 3.466128 4.064705 1.404245 2.141750 15 H 3.465925 4.058770 4.206411 2.144682 3.084360 16 H 4.064780 4.206745 5.049495 2.149468 2.459176 11 12 13 14 15 11 C 0.000000 12 H 1.088784 0.000000 13 H 1.087358 1.813895 0.000000 14 C 2.434758 3.410449 2.736149 0.000000 15 H 2.736112 3.794534 2.589195 1.087359 0.000000 16 H 3.410473 4.290280 3.794559 1.088785 1.813893 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 -1.431888 -0.000015 -0.266642 2 1 0 -1.825582 -0.000070 -1.282677 3 6 0 -0.965524 -1.217355 0.255381 4 1 0 -1.317425 -2.145163 -0.192714 5 1 0 -0.820358 -1.294433 1.330249 6 6 0 -0.965536 1.217401 0.255238 7 1 0 -0.820505 1.294687 1.330108 8 1 0 -1.317372 2.145129 -0.193073 9 6 0 1.431880 -0.000050 0.266637 10 1 0 1.825697 -0.000129 1.282622 11 6 0 0.965564 1.217380 -0.255236 12 1 0 1.317430 2.145088 0.193092 13 1 0 0.820518 1.294688 -1.330099 14 6 0 0.965496 -1.217378 -0.255381 15 1 0 0.820302 -1.294506 -1.330239 16 1 0 1.317335 -2.145192 0.192752 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5180060 4.0167822 2.4432794 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 230.1854697777 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= 4.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_TS_reopt_DFT6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000007 -0.002796 -0.000916 Ang= 0.34 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) = -234.556850265 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001416302 0.000008004 -0.000803558 2 1 -0.000116791 -0.000001290 0.000606278 3 6 -0.001295961 -0.000199775 0.000735791 4 1 0.000274399 -0.000416633 0.000036576 5 1 0.000136233 -0.000159457 -0.000502948 6 6 -0.001299816 0.000193992 0.000737778 7 1 0.000135032 0.000157155 -0.000503956 8 1 0.000274187 0.000418277 0.000034459 9 6 -0.001425228 0.000001724 0.000809708 10 1 0.000121650 0.000000423 -0.000608844 11 6 0.001300818 0.000200172 -0.000741790 12 1 -0.000276325 0.000418172 -0.000033586 13 1 -0.000135360 0.000156161 0.000505447 14 6 0.001303652 -0.000203458 -0.000740879 15 1 -0.000136449 -0.000156821 0.000504670 16 1 -0.000276343 -0.000416648 -0.000035145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001425228 RMS 0.000602164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851482 RMS 0.000267596 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03920 0.00491 0.00853 0.01028 0.01201 Eigenvalues --- 0.01538 0.02485 0.02618 0.03858 0.03980 Eigenvalues --- 0.04155 0.04310 0.05336 0.05425 0.05426 Eigenvalues --- 0.05599 0.05682 0.05840 0.06154 0.06788 Eigenvalues --- 0.06970 0.07254 0.08293 0.10863 0.11910 Eigenvalues --- 0.13723 0.14594 0.15209 0.37509 0.37920 Eigenvalues --- 0.37955 0.38159 0.38184 0.38285 0.38303 Eigenvalues --- 0.38510 0.38593 0.38664 0.38931 0.45516 Eigenvalues --- 0.49237 0.51511 Eigenvectors required to have negative eigenvalues: R9 R6 D42 D11 D4 1 -0.56769 0.56759 0.11097 0.11084 0.11084 D35 D39 D1 D8 D32 1 0.11075 0.10776 0.10770 0.10762 0.10762 RFO step: Lambda0=4.384895225D-13 Lambda=-1.35559685D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00597117 RMS(Int)= 0.00007286 Iteration 2 RMS(Cart)= 0.00005268 RMS(Int)= 0.00005216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05913 0.00052 0.00000 0.00181 0.00181 2.06093 R2 2.65365 0.00085 0.00000 0.00517 0.00517 2.65882 R3 2.65367 0.00085 0.00000 0.00515 0.00515 2.65882 R4 2.05750 0.00046 0.00000 0.00206 0.00206 2.05957 R5 2.05482 0.00049 0.00000 0.00224 0.00224 2.05706 R6 3.77459 -0.00027 0.00000 -0.04728 -0.04728 3.72731 R7 2.05481 0.00049 0.00000 0.00224 0.00224 2.05706 R8 2.05750 0.00046 0.00000 0.00206 0.00206 2.05957 R9 3.77460 -0.00027 0.00000 -0.04729 -0.04729 3.72731 R10 2.05912 0.00053 0.00000 0.00181 0.00181 2.06093 R11 2.65366 0.00085 0.00000 0.00516 0.00516 2.65882 R12 2.65364 0.00085 0.00000 0.00518 0.00518 2.65882 R13 2.05750 0.00046 0.00000 0.00206 0.00206 2.05957 R14 2.05481 0.00049 0.00000 0.00225 0.00225 2.05706 R15 2.05481 0.00049 0.00000 0.00225 0.00225 2.05706 R16 2.05751 0.00046 0.00000 0.00206 0.00206 2.05957 A1 2.05622 -0.00006 0.00000 -0.00242 -0.00249 2.05373 A2 2.05620 -0.00006 0.00000 -0.00240 -0.00247 2.05373 A3 2.09798 0.00004 0.00000 -0.00404 -0.00419 2.09380 A4 2.06962 0.00002 0.00000 -0.00468 -0.00477 2.06485 A5 2.06379 -0.00007 0.00000 -0.00411 -0.00425 2.05954 A6 1.79878 0.00009 0.00000 0.00891 0.00893 1.80771 A7 1.97096 -0.00009 0.00000 -0.00651 -0.00661 1.96435 A8 1.77952 0.00009 0.00000 0.00651 0.00651 1.78603 A9 1.69482 0.00005 0.00000 0.00927 0.00928 1.70410 A10 2.06381 -0.00007 0.00000 -0.00414 -0.00427 2.05954 A11 2.06959 0.00002 0.00000 -0.00465 -0.00474 2.06485 A12 1.79885 0.00009 0.00000 0.00885 0.00887 1.80772 A13 1.97095 -0.00009 0.00000 -0.00650 -0.00660 1.96435 A14 1.69479 0.00005 0.00000 0.00929 0.00930 1.70410 A15 1.77950 0.00009 0.00000 0.00652 0.00652 1.78603 A16 2.05623 -0.00006 0.00000 -0.00243 -0.00250 2.05373 A17 2.05623 -0.00006 0.00000 -0.00242 -0.00249 2.05374 A18 2.09800 0.00004 0.00000 -0.00405 -0.00420 2.09380 A19 1.79885 0.00009 0.00000 0.00886 0.00888 1.80773 A20 1.77951 0.00009 0.00000 0.00651 0.00652 1.78602 A21 1.69478 0.00005 0.00000 0.00930 0.00932 1.70409 A22 2.06957 0.00002 0.00000 -0.00464 -0.00473 2.06485 A23 2.06383 -0.00007 0.00000 -0.00415 -0.00429 2.05954 A24 1.97096 -0.00009 0.00000 -0.00651 -0.00661 1.96435 A25 1.79878 0.00008 0.00000 0.00891 0.00893 1.80771 A26 1.69479 0.00005 0.00000 0.00930 0.00931 1.70411 A27 1.77947 0.00009 0.00000 0.00656 0.00657 1.78604 A28 2.06384 -0.00007 0.00000 -0.00416 -0.00430 2.05954 A29 2.06962 0.00002 0.00000 -0.00469 -0.00477 2.06485 A30 1.97095 -0.00009 0.00000 -0.00651 -0.00661 1.96434 D1 -0.37127 -0.00024 0.00000 -0.02033 -0.02029 -0.39156 D2 -2.86317 0.00002 0.00000 0.00660 0.00657 -2.85660 D3 1.57707 -0.00007 0.00000 -0.00846 -0.00846 1.56861 D4 -3.10375 0.00002 0.00000 0.00391 0.00393 -3.09982 D5 0.68754 0.00027 0.00000 0.03084 0.03079 0.71833 D6 -1.15541 0.00019 0.00000 0.01578 0.01576 -1.13965 D7 2.86301 -0.00002 0.00000 -0.00647 -0.00644 2.85656 D8 0.37113 0.00024 0.00000 0.02044 0.02040 0.39153 D9 -1.57721 0.00007 0.00000 0.00858 0.00857 -1.56863 D10 -0.68770 -0.00027 0.00000 -0.03072 -0.03067 -0.71837 D11 3.10362 -0.00001 0.00000 -0.00381 -0.00383 3.09979 D12 1.15528 -0.00019 0.00000 -0.01567 -0.01565 1.13962 D13 0.94724 -0.00012 0.00000 -0.00363 -0.00365 0.94360 D14 -1.16872 -0.00008 0.00000 -0.00498 -0.00500 -1.17372 D15 3.10175 -0.00003 0.00000 -0.00244 -0.00244 3.09931 D16 3.10177 -0.00003 0.00000 -0.00245 -0.00245 3.09932 D17 0.98581 0.00001 0.00000 -0.00380 -0.00381 0.98201 D18 -1.02690 0.00006 0.00000 -0.00126 -0.00124 -1.02815 D19 -1.16867 -0.00009 0.00000 -0.00502 -0.00504 -1.17371 D20 2.99856 -0.00005 0.00000 -0.00636 -0.00639 2.99216 D21 0.98584 0.00000 0.00000 -0.00382 -0.00383 0.98201 D22 -0.94693 0.00012 0.00000 0.00337 0.00339 -0.94354 D23 -3.10142 0.00003 0.00000 0.00217 0.00217 -3.09926 D24 1.16904 0.00008 0.00000 0.00472 0.00474 1.17378 D25 1.16903 0.00008 0.00000 0.00473 0.00475 1.17378 D26 -0.98547 -0.00001 0.00000 0.00352 0.00353 -0.98194 D27 -2.99820 0.00005 0.00000 0.00607 0.00610 -2.99209 D28 -3.10144 0.00003 0.00000 0.00218 0.00218 -3.09926 D29 1.02725 -0.00006 0.00000 0.00097 0.00096 1.02821 D30 -0.98547 -0.00001 0.00000 0.00353 0.00353 -0.98194 D31 -1.57734 0.00007 0.00000 0.00869 0.00868 -1.56866 D32 0.37100 0.00024 0.00000 0.02055 0.02051 0.39150 D33 2.86289 -0.00002 0.00000 -0.00638 -0.00635 2.85654 D34 1.15528 -0.00019 0.00000 -0.01567 -0.01566 1.13962 D35 3.10361 -0.00001 0.00000 -0.00381 -0.00383 3.09978 D36 -0.68768 -0.00027 0.00000 -0.03074 -0.03069 -0.71837 D37 1.57721 -0.00007 0.00000 -0.00858 -0.00857 1.56863 D38 -2.86304 0.00002 0.00000 0.00651 0.00648 -2.85656 D39 -0.37107 -0.00024 0.00000 -0.02051 -0.02047 -0.39154 D40 -1.15541 0.00019 0.00000 0.01579 0.01577 -1.13964 D41 0.68753 0.00027 0.00000 0.03087 0.03082 0.71835 D42 -3.10369 0.00001 0.00000 0.00386 0.00387 -3.09982 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.023046 0.001800 NO RMS Displacement 0.005964 0.001200 NO Predicted change in Energy=-6.867855D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430266 0.002673 0.271704 2 1 0 1.815187 0.003396 1.292116 3 6 0 0.957026 -1.216490 -0.247236 4 1 0 1.315352 -2.142926 0.201257 5 1 0 0.827510 -1.297280 -1.325027 6 6 0 0.952482 1.220057 -0.247248 7 1 0 0.822696 1.300366 -1.325043 8 1 0 1.307333 2.147824 0.201257 9 6 0 -1.430180 -0.002681 -0.271727 10 1 0 -1.815126 -0.003428 -1.292129 11 6 0 -0.956946 1.216497 0.247180 12 1 0 -1.315259 2.142916 -0.201359 13 1 0 -0.827455 1.297331 1.324972 14 6 0 -0.952389 -1.220051 0.247248 15 1 0 -0.822579 -1.300330 1.325042 16 1 0 -1.307260 -2.147830 -0.201218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090599 0.000000 3 C 1.406987 2.143401 0.000000 4 H 2.149829 2.458965 1.089875 0.000000 5 H 2.145400 3.084915 1.088547 1.811809 0.000000 6 C 1.406987 2.143401 2.436551 3.412109 2.741206 7 H 2.145402 3.084914 2.741218 3.798495 2.597650 8 H 2.149825 2.458955 3.412106 4.290757 3.798488 9 C 2.911614 3.602507 2.678187 3.513163 2.807595 10 H 3.602525 4.456181 3.201273 4.075236 2.942560 11 C 2.678199 3.201285 3.134830 4.056004 3.460519 12 H 3.513166 4.075255 4.055982 5.044865 4.205834 13 H 2.807635 2.942602 3.460564 4.205916 4.061208 14 C 2.678189 3.201258 1.972408 2.448767 2.376142 15 H 2.807605 2.942549 2.376148 2.558047 3.121805 16 H 3.513170 4.075229 2.448775 2.653319 2.558050 6 7 8 9 10 6 C 0.000000 7 H 1.088547 0.000000 8 H 1.089875 1.811809 0.000000 9 C 2.678202 2.807642 3.513170 0.000000 10 H 3.201304 2.942629 4.075272 1.090598 0.000000 11 C 1.972407 2.376141 2.448763 1.406986 2.143401 12 H 2.448760 2.558008 2.653321 2.149824 2.458952 13 H 2.376136 3.121792 2.558006 2.145403 3.084913 14 C 3.134834 3.460567 4.055988 1.406987 2.143402 15 H 3.460533 4.061219 4.205851 2.145401 3.084914 16 H 4.056009 4.205918 5.044871 2.149825 2.458958 11 12 13 14 15 11 C 0.000000 12 H 1.089875 0.000000 13 H 1.088548 1.811809 0.000000 14 C 2.436552 3.412107 2.741224 0.000000 15 H 2.741215 3.798497 2.597666 1.088547 0.000000 16 H 3.412107 4.290753 3.798500 1.089875 1.811806 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 -1.432219 -0.000081 -0.261006 2 1 0 -1.824768 -0.000115 -1.278508 3 6 0 -0.952767 -1.218324 0.254381 4 1 0 -1.312659 -2.145455 -0.191415 5 1 0 -0.815034 -1.298846 1.331173 6 6 0 -0.952905 1.218227 0.254353 7 1 0 -0.815210 1.298804 1.331146 8 1 0 -1.312885 2.145303 -0.191487 9 6 0 1.432219 0.000070 0.261003 10 1 0 1.824792 0.000080 1.278495 11 6 0 0.952772 1.218328 -0.254352 12 1 0 1.312651 2.145441 0.191490 13 1 0 0.815064 1.298894 -1.331144 14 6 0 0.952897 -1.218225 -0.254379 15 1 0 0.815178 -1.298771 -1.331171 16 1 0 1.312896 -2.145312 0.191421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5161579 4.0601427 2.4561346 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 230.5375232640 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: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_TS_reopt_DFT6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001334 -0.000033 Ang= -0.15 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) = -234.556928689 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200294 -0.000000064 0.000053054 2 1 -0.000060557 -0.000000205 -0.000036624 3 6 -0.000206221 -0.000171439 0.000018219 4 1 -0.000007327 0.000023120 -0.000029085 5 1 0.000032544 -0.000028380 0.000021412 6 6 -0.000206518 0.000170823 0.000017887 7 1 0.000031978 0.000028139 0.000021436 8 1 -0.000007064 -0.000022994 -0.000029615 9 6 -0.000201562 -0.000000084 -0.000052679 10 1 0.000061400 -0.000000057 0.000035985 11 6 0.000206406 0.000172367 -0.000017646 12 1 0.000006675 -0.000022999 0.000029744 13 1 -0.000032111 0.000027887 -0.000021601 14 6 0.000206047 -0.000170828 -0.000017989 15 1 -0.000031635 -0.000028158 -0.000021421 16 1 0.000007650 0.000022869 0.000028922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206518 RMS 0.000091320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179630 RMS 0.000045878 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03919 0.00491 0.00744 0.00995 0.01201 Eigenvalues --- 0.01537 0.02485 0.02618 0.03856 0.03978 Eigenvalues --- 0.04152 0.04308 0.05335 0.05424 0.05426 Eigenvalues --- 0.05596 0.05679 0.05839 0.06155 0.06784 Eigenvalues --- 0.06967 0.07251 0.08295 0.10854 0.11888 Eigenvalues --- 0.13709 0.14585 0.15198 0.37506 0.37919 Eigenvalues --- 0.37956 0.38159 0.38184 0.38286 0.38303 Eigenvalues --- 0.38514 0.38593 0.38664 0.38930 0.45513 Eigenvalues --- 0.49236 0.51380 Eigenvectors required to have negative eigenvalues: R9 R6 D42 D11 D4 1 0.56804 -0.56797 -0.11026 -0.11013 -0.11012 D35 D39 D1 D8 D32 1 -0.11004 -0.10690 -0.10684 -0.10675 -0.10674 RFO step: Lambda0=1.192941579D-12 Lambda=-4.76417072D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00150332 RMS(Int)= 0.00000274 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06093 -0.00006 0.00000 -0.00011 -0.00011 2.06083 R2 2.65882 0.00018 0.00000 0.00115 0.00115 2.65997 R3 2.65882 0.00018 0.00000 0.00115 0.00115 2.65997 R4 2.05957 -0.00003 0.00000 0.00007 0.00007 2.05964 R5 2.05706 -0.00002 0.00000 0.00012 0.00012 2.05718 R6 3.72731 -0.00011 0.00000 -0.01080 -0.01080 3.71651 R7 2.05706 -0.00002 0.00000 0.00012 0.00012 2.05718 R8 2.05957 -0.00003 0.00000 0.00007 0.00007 2.05964 R9 3.72731 -0.00011 0.00000 -0.01079 -0.01079 3.71651 R10 2.06093 -0.00006 0.00000 -0.00011 -0.00011 2.06083 R11 2.65882 0.00018 0.00000 0.00115 0.00115 2.65997 R12 2.65882 0.00018 0.00000 0.00115 0.00115 2.65997 R13 2.05957 -0.00003 0.00000 0.00007 0.00007 2.05964 R14 2.05706 -0.00002 0.00000 0.00012 0.00012 2.05718 R15 2.05706 -0.00002 0.00000 0.00012 0.00012 2.05718 R16 2.05957 -0.00003 0.00000 0.00007 0.00007 2.05964 A1 2.05373 -0.00002 0.00000 -0.00053 -0.00053 2.05320 A2 2.05373 -0.00002 0.00000 -0.00053 -0.00053 2.05320 A3 2.09380 0.00003 0.00000 -0.00069 -0.00070 2.09310 A4 2.06485 0.00002 0.00000 -0.00108 -0.00108 2.06377 A5 2.05954 -0.00001 0.00000 -0.00069 -0.00069 2.05885 A6 1.80771 -0.00001 0.00000 0.00162 0.00162 1.80934 A7 1.96435 -0.00002 0.00000 -0.00134 -0.00134 1.96301 A8 1.78603 0.00000 0.00000 0.00110 0.00110 1.78713 A9 1.70410 0.00002 0.00000 0.00211 0.00211 1.70621 A10 2.05954 -0.00001 0.00000 -0.00069 -0.00070 2.05885 A11 2.06485 0.00002 0.00000 -0.00107 -0.00108 2.06377 A12 1.80772 -0.00001 0.00000 0.00161 0.00161 1.80934 A13 1.96435 -0.00002 0.00000 -0.00134 -0.00134 1.96301 A14 1.70410 0.00002 0.00000 0.00211 0.00211 1.70621 A15 1.78603 0.00000 0.00000 0.00111 0.00111 1.78713 A16 2.05373 -0.00002 0.00000 -0.00053 -0.00053 2.05320 A17 2.05374 -0.00002 0.00000 -0.00053 -0.00053 2.05320 A18 2.09380 0.00003 0.00000 -0.00070 -0.00070 2.09310 A19 1.80773 -0.00001 0.00000 0.00161 0.00161 1.80934 A20 1.78602 0.00000 0.00000 0.00111 0.00111 1.78714 A21 1.70409 0.00002 0.00000 0.00212 0.00212 1.70621 A22 2.06485 0.00002 0.00000 -0.00107 -0.00108 2.06377 A23 2.05954 -0.00001 0.00000 -0.00069 -0.00070 2.05885 A24 1.96435 -0.00002 0.00000 -0.00134 -0.00134 1.96301 A25 1.80771 -0.00001 0.00000 0.00162 0.00163 1.80934 A26 1.70411 0.00002 0.00000 0.00210 0.00210 1.70621 A27 1.78604 0.00000 0.00000 0.00109 0.00109 1.78713 A28 2.05954 -0.00001 0.00000 -0.00069 -0.00069 2.05885 A29 2.06485 0.00002 0.00000 -0.00107 -0.00108 2.06377 A30 1.96434 -0.00002 0.00000 -0.00133 -0.00134 1.96301 D1 -0.39156 -0.00002 0.00000 -0.00353 -0.00353 -0.39509 D2 -2.85660 0.00000 0.00000 0.00169 0.00169 -2.85490 D3 1.56861 -0.00002 0.00000 -0.00158 -0.00158 1.56702 D4 -3.09982 0.00000 0.00000 0.00096 0.00096 -3.09885 D5 0.71833 0.00002 0.00000 0.00618 0.00618 0.72452 D6 -1.13965 0.00001 0.00000 0.00291 0.00291 -1.13674 D7 2.85656 0.00000 0.00000 -0.00166 -0.00166 2.85490 D8 0.39153 0.00002 0.00000 0.00356 0.00356 0.39509 D9 -1.56863 0.00002 0.00000 0.00161 0.00161 -1.56702 D10 -0.71837 -0.00002 0.00000 -0.00615 -0.00615 -0.72452 D11 3.09979 0.00000 0.00000 -0.00093 -0.00093 3.09885 D12 1.13962 0.00000 0.00000 -0.00288 -0.00288 1.13674 D13 0.94360 -0.00003 0.00000 -0.00077 -0.00077 0.94282 D14 -1.17372 -0.00002 0.00000 -0.00130 -0.00130 -1.17501 D15 3.09931 -0.00001 0.00000 -0.00081 -0.00081 3.09851 D16 3.09932 -0.00001 0.00000 -0.00081 -0.00081 3.09851 D17 0.98201 -0.00001 0.00000 -0.00133 -0.00133 0.98067 D18 -1.02815 0.00001 0.00000 -0.00085 -0.00085 -1.02899 D19 -1.17371 -0.00002 0.00000 -0.00130 -0.00130 -1.17501 D20 2.99216 -0.00002 0.00000 -0.00182 -0.00182 2.99034 D21 0.98201 -0.00001 0.00000 -0.00133 -0.00133 0.98067 D22 -0.94354 0.00003 0.00000 0.00071 0.00071 -0.94282 D23 -3.09926 0.00001 0.00000 0.00075 0.00075 -3.09851 D24 1.17378 0.00002 0.00000 0.00123 0.00123 1.17501 D25 1.17378 0.00002 0.00000 0.00123 0.00123 1.17501 D26 -0.98194 0.00001 0.00000 0.00127 0.00127 -0.98067 D27 -2.99209 0.00002 0.00000 0.00175 0.00175 -2.99034 D28 -3.09926 0.00001 0.00000 0.00075 0.00075 -3.09851 D29 1.02821 -0.00001 0.00000 0.00078 0.00078 1.02899 D30 -0.98194 0.00001 0.00000 0.00126 0.00126 -0.98067 D31 -1.56866 0.00002 0.00000 0.00164 0.00164 -1.56702 D32 0.39150 0.00002 0.00000 0.00359 0.00358 0.39509 D33 2.85654 0.00000 0.00000 -0.00164 -0.00164 2.85490 D34 1.13962 0.00000 0.00000 -0.00288 -0.00288 1.13674 D35 3.09978 0.00000 0.00000 -0.00093 -0.00093 3.09885 D36 -0.71837 -0.00002 0.00000 -0.00615 -0.00615 -0.72452 D37 1.56863 -0.00002 0.00000 -0.00161 -0.00161 1.56702 D38 -2.85656 0.00000 0.00000 0.00166 0.00166 -2.85490 D39 -0.39154 -0.00002 0.00000 -0.00355 -0.00355 -0.39509 D40 -1.13964 0.00000 0.00000 0.00290 0.00290 -1.13674 D41 0.71835 0.00002 0.00000 0.00617 0.00617 0.72452 D42 -3.09982 0.00000 0.00000 0.00096 0.00096 -3.09885 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.005326 0.001800 NO RMS Displacement 0.001503 0.001200 NO Predicted change in Energy=-2.382041D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429725 0.002677 0.271138 2 1 0 1.814049 0.003412 1.291715 3 6 0 0.954215 -1.216779 -0.246689 4 1 0 1.313835 -2.142798 0.201721 5 1 0 0.826800 -1.298531 -1.324723 6 6 0 0.949664 1.220331 -0.246729 7 1 0 0.821944 1.301571 -1.324766 8 1 0 1.305824 2.147702 0.201649 9 6 0 -1.429643 -0.002671 -0.271164 10 1 0 -1.813968 -0.003405 -1.291740 11 6 0 -0.954132 1.216785 0.246663 12 1 0 -1.313753 2.142804 -0.201746 13 1 0 -0.826717 1.298536 1.324697 14 6 0 -0.949581 -1.220326 0.246703 15 1 0 -0.821862 -1.301567 1.324739 16 1 0 -1.305741 -2.147697 -0.201677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090542 0.000000 3 C 1.407597 2.143564 0.000000 4 H 2.149724 2.458560 1.089913 0.000000 5 H 2.145561 3.084714 1.088611 1.811083 0.000000 6 C 1.407596 2.143564 2.437115 3.412385 2.742596 7 H 2.145561 3.084713 2.742595 3.799447 2.600106 8 H 2.149724 2.458560 3.412385 4.290508 3.799447 9 C 2.910344 3.600578 2.675338 3.511472 2.807272 10 H 3.600579 4.453851 3.198006 4.073154 2.941444 11 C 2.675338 3.198005 3.131680 4.053702 3.459449 12 H 3.511472 4.073152 4.053702 5.043154 4.205453 13 H 2.807271 2.941442 3.459448 4.205452 4.061810 14 C 2.675338 3.198005 1.966694 2.444593 2.372978 15 H 2.807271 2.941443 2.372978 2.555395 3.120536 16 H 3.511472 4.073153 2.444592 2.650459 2.555395 6 7 8 9 10 6 C 0.000000 7 H 1.088611 0.000000 8 H 1.089913 1.811083 0.000000 9 C 2.675338 2.807271 3.511472 0.000000 10 H 3.198005 2.941443 4.073153 1.090542 0.000000 11 C 1.966695 2.372978 2.444593 1.407597 2.143564 12 H 2.444593 2.555397 2.650459 2.149724 2.458560 13 H 2.372978 3.120536 2.555396 2.145561 3.084713 14 C 3.131680 3.459448 4.053702 1.407597 2.143564 15 H 3.459449 4.061810 4.205453 2.145561 3.084714 16 H 4.053701 4.205451 5.043153 2.149725 2.458560 11 12 13 14 15 11 C 0.000000 12 H 1.089913 0.000000 13 H 1.088611 1.811083 0.000000 14 C 2.437115 3.412385 2.742597 0.000000 15 H 2.742597 3.799448 2.600108 1.088611 0.000000 16 H 3.412385 4.290509 3.799448 1.089913 1.811083 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 -1.431781 0.000005 -0.259865 2 1 0 -1.824144 0.000007 -1.277378 3 6 0 -0.949928 -1.218554 0.254197 4 1 0 -1.311348 -2.145249 -0.191361 5 1 0 -0.813862 -1.300051 1.331192 6 6 0 -0.949920 1.218561 0.254198 7 1 0 -0.813852 1.300055 1.331193 8 1 0 -1.311333 2.145259 -0.191359 9 6 0 1.431781 -0.000005 0.259865 10 1 0 1.824145 -0.000006 1.277377 11 6 0 0.949928 1.218554 -0.254197 12 1 0 1.311348 2.145250 0.191360 13 1 0 0.813861 1.300051 -1.331192 14 6 0 0.949920 -1.218561 -0.254197 15 1 0 0.813852 -1.300057 -1.331192 16 1 0 1.311333 -2.145259 0.191361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153648 4.0715286 2.4594868 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 230.6364755995 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: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_TS_reopt_DFT6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000271 0.000028 Ang= -0.03 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) = -234.556931037 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018040 -0.000000068 0.000036097 2 1 -0.000003512 -0.000000014 -0.000010715 3 6 -0.000001659 -0.000028928 -0.000017675 4 1 -0.000002169 0.000006667 -0.000000802 5 1 0.000002617 0.000000499 0.000006954 6 6 -0.000001736 0.000029072 -0.000017759 7 1 0.000002608 -0.000000482 0.000006992 8 1 -0.000002149 -0.000006690 -0.000000799 9 6 -0.000018023 -0.000000232 -0.000036095 10 1 0.000003542 -0.000000017 0.000010721 11 6 0.000001621 0.000028999 0.000017845 12 1 0.000002183 -0.000006699 0.000000792 13 1 -0.000002601 -0.000000509 -0.000007046 14 6 0.000001792 -0.000028809 0.000017694 15 1 -0.000002655 0.000000509 -0.000007013 16 1 0.000002102 0.000006702 0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036097 RMS 0.000013354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025792 RMS 0.000006226 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03919 0.00491 0.00757 0.00999 0.01201 Eigenvalues --- 0.01537 0.02485 0.02618 0.03855 0.03978 Eigenvalues --- 0.04152 0.04307 0.05335 0.05423 0.05424 Eigenvalues --- 0.05595 0.05679 0.05838 0.06152 0.06783 Eigenvalues --- 0.06967 0.07251 0.08286 0.10852 0.11883 Eigenvalues --- 0.13705 0.14582 0.15195 0.37505 0.37919 Eigenvalues --- 0.37941 0.38159 0.38184 0.38284 0.38303 Eigenvalues --- 0.38505 0.38593 0.38664 0.38930 0.45512 Eigenvalues --- 0.49236 0.51396 Eigenvectors required to have negative eigenvalues: R9 R6 D42 D11 D4 1 0.56811 -0.56805 -0.11012 -0.10998 -0.10998 D35 D39 D1 D8 D32 1 -0.10990 -0.10673 -0.10667 -0.10658 -0.10657 RFO step: Lambda0=2.879640970D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06083 -0.00001 0.00000 -0.00004 -0.00004 2.06079 R2 2.65997 0.00003 0.00000 0.00004 0.00004 2.66001 R3 2.65997 0.00003 0.00000 0.00004 0.00004 2.66001 R4 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R5 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R6 3.71651 0.00001 0.00000 0.00017 0.00017 3.71668 R7 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R8 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R9 3.71651 0.00001 0.00000 0.00017 0.00017 3.71668 R10 2.06083 -0.00001 0.00000 -0.00004 -0.00004 2.06079 R11 2.65997 0.00003 0.00000 0.00004 0.00004 2.66001 R12 2.65997 0.00003 0.00000 0.00004 0.00004 2.66001 R13 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R14 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R15 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R16 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 A1 2.05320 0.00000 0.00000 0.00001 0.00001 2.05322 A2 2.05320 0.00000 0.00000 0.00001 0.00001 2.05322 A3 2.09310 0.00000 0.00000 0.00001 0.00001 2.09310 A4 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A5 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A6 1.80934 0.00000 0.00000 -0.00002 -0.00002 1.80931 A7 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A8 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78713 A9 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A10 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A11 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A12 1.80934 0.00000 0.00000 -0.00002 -0.00002 1.80931 A13 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A14 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A15 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78713 A16 2.05320 0.00000 0.00000 0.00001 0.00001 2.05322 A17 2.05320 0.00000 0.00000 0.00001 0.00001 2.05322 A18 2.09310 0.00000 0.00000 0.00001 0.00001 2.09310 A19 1.80934 0.00000 0.00000 -0.00002 -0.00002 1.80931 A20 1.78714 0.00000 0.00000 -0.00001 -0.00001 1.78713 A21 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A22 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A23 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A24 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A25 1.80934 0.00000 0.00000 -0.00002 -0.00002 1.80931 A26 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A27 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78713 A28 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A29 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A30 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 D1 -0.39509 0.00000 0.00000 0.00007 0.00007 -0.39502 D2 -2.85490 0.00000 0.00000 0.00002 0.00002 -2.85489 D3 1.56702 0.00000 0.00000 0.00004 0.00004 1.56706 D4 -3.09885 0.00000 0.00000 -0.00001 -0.00001 -3.09887 D5 0.72452 0.00000 0.00000 -0.00007 -0.00007 0.72445 D6 -1.13674 0.00000 0.00000 -0.00005 -0.00005 -1.13679 D7 2.85490 0.00000 0.00000 -0.00002 -0.00002 2.85489 D8 0.39509 0.00000 0.00000 -0.00007 -0.00007 0.39502 D9 -1.56702 0.00000 0.00000 -0.00004 -0.00004 -1.56706 D10 -0.72452 0.00000 0.00000 0.00007 0.00007 -0.72445 D11 3.09885 0.00000 0.00000 0.00001 0.00001 3.09887 D12 1.13674 0.00000 0.00000 0.00005 0.00005 1.13679 D13 0.94282 0.00000 0.00000 0.00002 0.00002 0.94284 D14 -1.17501 0.00000 0.00000 0.00002 0.00002 -1.17500 D15 3.09851 0.00000 0.00000 -0.00001 -0.00001 3.09850 D16 3.09851 0.00000 0.00000 -0.00001 -0.00001 3.09850 D17 0.98067 0.00000 0.00000 -0.00001 -0.00001 0.98066 D18 -1.02899 0.00000 0.00000 -0.00003 -0.00003 -1.02903 D19 -1.17501 0.00000 0.00000 0.00002 0.00002 -1.17500 D20 2.99034 0.00000 0.00000 0.00002 0.00002 2.99036 D21 0.98067 0.00000 0.00000 -0.00001 -0.00001 0.98066 D22 -0.94282 0.00000 0.00000 -0.00002 -0.00002 -0.94284 D23 -3.09851 0.00000 0.00000 0.00001 0.00001 -3.09850 D24 1.17501 0.00000 0.00000 -0.00002 -0.00002 1.17499 D25 1.17501 0.00000 0.00000 -0.00002 -0.00002 1.17499 D26 -0.98067 0.00000 0.00000 0.00001 0.00001 -0.98066 D27 -2.99034 0.00000 0.00000 -0.00001 -0.00001 -2.99036 D28 -3.09851 0.00000 0.00000 0.00001 0.00001 -3.09850 D29 1.02899 0.00000 0.00000 0.00004 0.00004 1.02903 D30 -0.98067 0.00000 0.00000 0.00001 0.00001 -0.98066 D31 -1.56702 0.00000 0.00000 -0.00004 -0.00004 -1.56706 D32 0.39509 0.00000 0.00000 -0.00007 -0.00007 0.39502 D33 2.85490 0.00000 0.00000 -0.00002 -0.00002 2.85489 D34 1.13674 0.00000 0.00000 0.00005 0.00005 1.13679 D35 3.09885 0.00000 0.00000 0.00001 0.00001 3.09887 D36 -0.72452 0.00000 0.00000 0.00007 0.00007 -0.72445 D37 1.56702 0.00000 0.00000 0.00004 0.00004 1.56706 D38 -2.85490 0.00000 0.00000 0.00002 0.00002 -2.85489 D39 -0.39509 0.00000 0.00000 0.00007 0.00007 -0.39502 D40 -1.13674 0.00000 0.00000 -0.00005 -0.00005 -1.13679 D41 0.72452 0.00000 0.00000 -0.00007 -0.00007 0.72445 D42 -3.09885 0.00000 0.00000 -0.00002 -0.00002 -3.09887 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000085 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-4.559954D-09 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) 1.4076 -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) 1.9667 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,11) 1.9667 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4076 -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) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.64 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.64 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9256 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2454 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9632 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6673 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4722 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.3953 -DE/DX = 0.0 ! ! A9 A(5,3,14) 97.7587 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9632 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.2454 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.6673 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4722 -DE/DX = 0.0 ! ! A14 A(7,6,11) 97.7587 -DE/DX = 0.0 ! ! A15 A(8,6,11) 102.3953 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6399 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.64 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9257 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.6673 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.3953 -DE/DX = 0.0 ! ! A21 A(6,11,13) 97.7587 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2454 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9632 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4722 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.6673 -DE/DX = 0.0 ! ! A26 A(3,14,15) 97.7586 -DE/DX = 0.0 ! ! A27 A(3,14,16) 102.3953 -DE/DX = 0.0 ! ! A28 A(9,14,15) 117.9632 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.2454 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4722 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -22.6369 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -163.5739 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 89.7838 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.5512 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 41.5117 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -65.1306 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 163.574 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 22.6369 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -89.7838 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -41.5117 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.5513 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 65.1306 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.0197 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -67.3232 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.5314 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.5314 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.1884 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -58.957 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -67.3232 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 171.3339 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.1884 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.0198 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.5314 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 67.3231 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 67.3231 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.1885 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -171.3339 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.5314 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 58.9569 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.1885 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -89.7838 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 22.6368 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 163.5739 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 65.1305 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.5512 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -41.5117 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 89.7839 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -163.5739 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -22.6368 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -65.1305 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 41.5117 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.5512 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429725 0.002677 0.271138 2 1 0 1.814049 0.003412 1.291715 3 6 0 0.954215 -1.216779 -0.246689 4 1 0 1.313835 -2.142798 0.201721 5 1 0 0.826800 -1.298531 -1.324723 6 6 0 0.949664 1.220331 -0.246729 7 1 0 0.821944 1.301571 -1.324766 8 1 0 1.305824 2.147702 0.201649 9 6 0 -1.429643 -0.002671 -0.271164 10 1 0 -1.813968 -0.003405 -1.291740 11 6 0 -0.954132 1.216785 0.246663 12 1 0 -1.313753 2.142804 -0.201746 13 1 0 -0.826717 1.298536 1.324697 14 6 0 -0.949581 -1.220326 0.246703 15 1 0 -0.821862 -1.301567 1.324739 16 1 0 -1.305741 -2.147697 -0.201677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090542 0.000000 3 C 1.407597 2.143564 0.000000 4 H 2.149724 2.458560 1.089913 0.000000 5 H 2.145561 3.084714 1.088611 1.811083 0.000000 6 C 1.407596 2.143564 2.437115 3.412385 2.742596 7 H 2.145561 3.084713 2.742595 3.799447 2.600106 8 H 2.149724 2.458560 3.412385 4.290508 3.799447 9 C 2.910344 3.600578 2.675338 3.511472 2.807272 10 H 3.600579 4.453851 3.198006 4.073154 2.941444 11 C 2.675338 3.198005 3.131680 4.053702 3.459449 12 H 3.511472 4.073152 4.053702 5.043154 4.205453 13 H 2.807271 2.941442 3.459448 4.205452 4.061810 14 C 2.675338 3.198005 1.966694 2.444593 2.372978 15 H 2.807271 2.941443 2.372978 2.555395 3.120536 16 H 3.511472 4.073153 2.444592 2.650459 2.555395 6 7 8 9 10 6 C 0.000000 7 H 1.088611 0.000000 8 H 1.089913 1.811083 0.000000 9 C 2.675338 2.807271 3.511472 0.000000 10 H 3.198005 2.941443 4.073153 1.090542 0.000000 11 C 1.966695 2.372978 2.444593 1.407597 2.143564 12 H 2.444593 2.555397 2.650459 2.149724 2.458560 13 H 2.372978 3.120536 2.555396 2.145561 3.084713 14 C 3.131680 3.459448 4.053702 1.407597 2.143564 15 H 3.459449 4.061810 4.205453 2.145561 3.084714 16 H 4.053701 4.205451 5.043153 2.149725 2.458560 11 12 13 14 15 11 C 0.000000 12 H 1.089913 0.000000 13 H 1.088611 1.811083 0.000000 14 C 2.437115 3.412385 2.742597 0.000000 15 H 2.742597 3.799448 2.600108 1.088611 0.000000 16 H 3.412385 4.290509 3.799448 1.089913 1.811083 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 -1.431781 0.000005 -0.259865 2 1 0 -1.824144 0.000007 -1.277378 3 6 0 -0.949928 -1.218554 0.254197 4 1 0 -1.311348 -2.145249 -0.191361 5 1 0 -0.813862 -1.300051 1.331192 6 6 0 -0.949920 1.218561 0.254198 7 1 0 -0.813852 1.300055 1.331193 8 1 0 -1.311333 2.145259 -0.191359 9 6 0 1.431781 -0.000005 0.259865 10 1 0 1.824145 -0.000006 1.277377 11 6 0 0.949928 1.218554 -0.254197 12 1 0 1.311348 2.145250 0.191360 13 1 0 0.813861 1.300051 -1.331192 14 6 0 0.949920 -1.218561 -0.254197 15 1 0 0.813852 -1.300057 -1.331192 16 1 0 1.311333 -2.145259 0.191361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153648 4.0715286 2.4594868 ********************************************************************** 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 -- -10.18657 -10.18657 -10.18655 -10.18655 -10.16938 Alpha occ. eigenvalues -- -10.16938 -0.80658 -0.74813 -0.69947 -0.62953 Alpha occ. eigenvalues -- -0.55623 -0.54151 -0.46974 -0.44889 -0.43222 Alpha occ. eigenvalues -- -0.40021 -0.37175 -0.36428 -0.35742 -0.34733 Alpha occ. eigenvalues -- -0.33444 -0.26430 -0.19343 Alpha virt. eigenvalues -- -0.01138 0.06377 0.10946 0.11175 0.13035 Alpha virt. eigenvalues -- 0.14659 0.15209 0.15428 0.18920 0.19154 Alpha virt. eigenvalues -- 0.19790 0.19915 0.22332 0.30412 0.31675 Alpha virt. eigenvalues -- 0.35224 0.35270 0.50258 0.51140 0.51632 Alpha virt. eigenvalues -- 0.52416 0.57506 0.57631 0.60941 0.62537 Alpha virt. eigenvalues -- 0.63423 0.64901 0.66894 0.74353 0.74757 Alpha virt. eigenvalues -- 0.79543 0.80628 0.81021 0.83898 0.85952 Alpha virt. eigenvalues -- 0.86118 0.87830 0.90601 0.93800 0.94160 Alpha virt. eigenvalues -- 0.94218 0.96052 0.97657 1.04779 1.16471 Alpha virt. eigenvalues -- 1.17998 1.22286 1.24523 1.37557 1.39600 Alpha virt. eigenvalues -- 1.40522 1.52899 1.56390 1.58507 1.71469 Alpha virt. eigenvalues -- 1.73394 1.74581 1.80049 1.80942 1.89197 Alpha virt. eigenvalues -- 1.95298 2.01556 2.04000 2.08536 2.08579 Alpha virt. eigenvalues -- 2.09192 2.24205 2.24515 2.26444 2.27471 Alpha virt. eigenvalues -- 2.28742 2.29564 2.31023 2.47270 2.51633 Alpha virt. eigenvalues -- 2.58656 2.59416 2.76199 2.79148 2.81288 Alpha virt. eigenvalues -- 2.84670 4.14444 4.25278 4.26649 4.42194 Alpha virt. eigenvalues -- 4.42287 4.50725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832003 0.377864 0.552735 -0.028106 -0.033073 0.552735 2 H 0.377864 0.616895 -0.053261 -0.007270 0.005616 -0.053261 3 C 0.552735 -0.053261 5.092119 0.359541 0.375414 -0.047645 4 H -0.028106 -0.007270 0.359541 0.577452 -0.041733 0.005481 5 H -0.033073 0.005616 0.375414 -0.041733 0.575646 -0.008042 6 C 0.552735 -0.053261 -0.047645 0.005481 -0.008042 5.092119 7 H -0.033073 0.005616 -0.008042 -0.000122 0.004802 0.375414 8 H -0.028106 -0.007270 0.005481 -0.000204 -0.000122 0.359541 9 C -0.055242 -0.000547 -0.040094 0.002177 -0.007680 -0.040094 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001523 -0.001121 11 C -0.040094 -0.001121 -0.021664 0.000565 -0.000150 0.148981 12 H 0.002177 -0.000048 0.000565 -0.000002 -0.000044 -0.009421 13 H -0.007680 0.001523 -0.000150 -0.000044 0.000066 -0.023464 14 C -0.040094 -0.001121 0.148981 -0.009421 -0.023464 -0.021664 15 H -0.007680 0.001523 -0.023464 -0.002095 0.002416 -0.000150 16 H 0.002177 -0.000048 -0.009421 -0.000788 -0.002095 0.000565 7 8 9 10 11 12 1 C -0.033073 -0.028106 -0.055242 -0.000547 -0.040094 0.002177 2 H 0.005616 -0.007270 -0.000547 0.000027 -0.001121 -0.000048 3 C -0.008042 0.005481 -0.040094 -0.001121 -0.021664 0.000565 4 H -0.000122 -0.000204 0.002177 -0.000048 0.000565 -0.000002 5 H 0.004802 -0.000122 -0.007680 0.001523 -0.000150 -0.000044 6 C 0.375414 0.359541 -0.040094 -0.001121 0.148981 -0.009421 7 H 0.575646 -0.041733 -0.007680 0.001523 -0.023464 -0.002095 8 H -0.041733 0.577452 0.002177 -0.000048 -0.009421 -0.000788 9 C -0.007680 0.002177 4.832003 0.377864 0.552735 -0.028106 10 H 0.001523 -0.000048 0.377864 0.616895 -0.053261 -0.007270 11 C -0.023464 -0.009421 0.552735 -0.053261 5.092119 0.359541 12 H -0.002095 -0.000788 -0.028106 -0.007270 0.359541 0.577452 13 H 0.002416 -0.002095 -0.033073 0.005616 0.375414 -0.041733 14 C -0.000150 0.000565 0.552735 -0.053261 -0.047645 0.005481 15 H 0.000066 -0.000044 -0.033073 0.005616 -0.008042 -0.000122 16 H -0.000044 -0.000002 -0.028106 -0.007270 0.005481 -0.000204 13 14 15 16 1 C -0.007680 -0.040094 -0.007680 0.002177 2 H 0.001523 -0.001121 0.001523 -0.000048 3 C -0.000150 0.148981 -0.023464 -0.009421 4 H -0.000044 -0.009421 -0.002095 -0.000788 5 H 0.000066 -0.023464 0.002416 -0.002095 6 C -0.023464 -0.021664 -0.000150 0.000565 7 H 0.002416 -0.000150 0.000066 -0.000044 8 H -0.002095 0.000565 -0.000044 -0.000002 9 C -0.033073 0.552735 -0.033073 -0.028106 10 H 0.005616 -0.053261 0.005616 -0.007270 11 C 0.375414 -0.047645 -0.008042 0.005481 12 H -0.041733 0.005481 -0.000122 -0.000204 13 H 0.575646 -0.008042 0.004802 -0.000122 14 C -0.008042 5.092119 0.375414 0.359541 15 H 0.004802 0.375414 0.575646 -0.041733 16 H -0.000122 0.359541 -0.041733 0.577452 Mulliken charges: 1 1 C -0.045998 2 H 0.114881 3 C -0.329975 4 H 0.144616 5 H 0.150918 6 C -0.329975 7 H 0.150918 8 H 0.144616 9 C -0.045998 10 H 0.114881 11 C -0.329975 12 H 0.144616 13 H 0.150918 14 C -0.329975 15 H 0.150918 16 H 0.144616 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068883 3 C -0.034442 6 C -0.034442 9 C 0.068883 11 C -0.034442 14 C -0.034442 Electronic spatial extent (au): = 571.0176 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= -42.3971 YY= -35.5147 ZZ= -36.3868 XY= 0.0000 XZ= 1.6724 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2976 YY= 2.5849 ZZ= 1.7127 XY= 0.0000 XZ= 1.6724 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.9707 YYYY= -319.8212 ZZZZ= -91.2779 XXXY= 0.0002 XXXZ= 10.2197 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4167 ZZZY= 0.0000 XXYY= -111.4127 XXZZ= -73.1041 YYZZ= -70.6225 XXYZ= 0.0000 YYXZ= 3.3112 ZZXY= 0.0000 N-N= 2.306364755995D+02 E-N=-1.003407702458D+03 KE= 2.321954778047D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RB3LYP|6-31G(d)|C6H10|JL8013|16-Oct -2015|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivi ty integral=grid=ultrafine||chair_TS_reopt_DFT6-31||0,1|C,1.42972498,0 .0026769801,0.2711380504|H,1.8140490454,0.0034116084,1.2917145184|C,0. 9542145695,-1.2167791777,-0.246689104|H,1.313835226,-2.1427984873,0.20 17206588|H,0.8268001279,-1.298530827,-1.3247226022|C,0.9496637049,1.22 03313439,-0.2467294722|H,0.8219444064,1.3015705869,-1.324765684|H,1.30 58236172,2.1477022713,0.2016491738|C,-1.4296428933,-0.0026709786,-0.27 11637436|H,-1.8139679518,-0.0034048991,-1.2917398708|C,-0.9541321365,1 .2167848673,0.2466633786|H,-1.3137530504,2.1428043961,-0.2017458248|H, -0.8267170236,1.2985363669,1.3246969489|C,-0.949581389,-1.220326215,0. 2467027091|H,-0.8218619713,-1.3015668444,1.324738839|H,-1.3057408815,- 2.147696702,-0.2016771654||Version=EM64W-G09RevD.01|State=1-A|HF=-234. 556931|RMSD=6.317e-009|RMSF=1.335e-005|Dipole=0.0000003,0.0000001,0.|Q uadrupole=-3.2144636,1.9217596,1.2927041,-0.009572,1.2079811,0.0022454 |PG=C01 [X(C6H10)]||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 4 minutes 20.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 16 14:55:11 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: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_TS_reopt_DFT6-31.chk" ---------------------- chair_TS_reopt_DFT6-31 ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.42972498,0.0026769801,0.2711380504 H,0,1.8140490454,0.0034116084,1.2917145184 C,0,0.9542145695,-1.2167791777,-0.246689104 H,0,1.313835226,-2.1427984873,0.2017206588 H,0,0.8268001279,-1.298530827,-1.3247226022 C,0,0.9496637049,1.2203313439,-0.2467294722 H,0,0.8219444064,1.3015705869,-1.324765684 H,0,1.3058236172,2.1477022713,0.2016491738 C,0,-1.4296428933,-0.0026709786,-0.2711637436 H,0,-1.8139679518,-0.0034048991,-1.2917398708 C,0,-0.9541321365,1.2167848673,0.2466633786 H,0,-1.3137530504,2.1428043961,-0.2017458248 H,0,-0.8267170236,1.2985363669,1.3246969489 C,0,-0.949581389,-1.220326215,0.2467027091 H,0,-0.8218619713,-1.3015668444,1.324738839 H,0,-1.3057408815,-2.147696702,-0.2016771654 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) 1.4076 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) 1.9667 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0899 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.9667 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4076 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) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.64 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.64 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.9256 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2454 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.9632 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 103.6673 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 112.4722 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 102.3953 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 97.7587 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 117.9632 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.2454 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 103.6673 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.4722 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 97.7587 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 102.3953 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.6399 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.64 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 119.9257 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 103.6673 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 102.3953 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 97.7587 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.2454 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 117.9632 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.4722 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 103.6673 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 97.7586 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 102.3953 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 117.9632 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.2454 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.4722 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -22.6369 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -163.5739 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 89.7838 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.5512 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 41.5117 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -65.1306 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 163.574 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 22.6369 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -89.7838 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -41.5117 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 177.5513 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 65.1306 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 54.0197 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -67.3232 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 177.5314 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 177.5314 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 56.1884 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -58.957 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -67.3232 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 171.3339 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 56.1884 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.0198 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -177.5314 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 67.3231 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 67.3231 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -56.1885 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -171.3339 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -177.5314 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 58.9569 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -56.1885 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -89.7838 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 22.6368 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 163.5739 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 65.1305 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.5512 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -41.5117 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 89.7839 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -163.5739 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -22.6368 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -65.1305 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 41.5117 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.5512 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 1.429725 0.002677 0.271138 2 1 0 1.814049 0.003412 1.291715 3 6 0 0.954215 -1.216779 -0.246689 4 1 0 1.313835 -2.142798 0.201721 5 1 0 0.826800 -1.298531 -1.324723 6 6 0 0.949664 1.220331 -0.246729 7 1 0 0.821944 1.301571 -1.324766 8 1 0 1.305824 2.147702 0.201649 9 6 0 -1.429643 -0.002671 -0.271164 10 1 0 -1.813968 -0.003405 -1.291740 11 6 0 -0.954132 1.216785 0.246663 12 1 0 -1.313753 2.142804 -0.201746 13 1 0 -0.826717 1.298536 1.324697 14 6 0 -0.949581 -1.220326 0.246703 15 1 0 -0.821862 -1.301567 1.324739 16 1 0 -1.305741 -2.147697 -0.201677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090542 0.000000 3 C 1.407597 2.143564 0.000000 4 H 2.149724 2.458560 1.089913 0.000000 5 H 2.145561 3.084714 1.088611 1.811083 0.000000 6 C 1.407596 2.143564 2.437115 3.412385 2.742596 7 H 2.145561 3.084713 2.742595 3.799447 2.600106 8 H 2.149724 2.458560 3.412385 4.290508 3.799447 9 C 2.910344 3.600578 2.675338 3.511472 2.807272 10 H 3.600579 4.453851 3.198006 4.073154 2.941444 11 C 2.675338 3.198005 3.131680 4.053702 3.459449 12 H 3.511472 4.073152 4.053702 5.043154 4.205453 13 H 2.807271 2.941442 3.459448 4.205452 4.061810 14 C 2.675338 3.198005 1.966694 2.444593 2.372978 15 H 2.807271 2.941443 2.372978 2.555395 3.120536 16 H 3.511472 4.073153 2.444592 2.650459 2.555395 6 7 8 9 10 6 C 0.000000 7 H 1.088611 0.000000 8 H 1.089913 1.811083 0.000000 9 C 2.675338 2.807271 3.511472 0.000000 10 H 3.198005 2.941443 4.073153 1.090542 0.000000 11 C 1.966695 2.372978 2.444593 1.407597 2.143564 12 H 2.444593 2.555397 2.650459 2.149724 2.458560 13 H 2.372978 3.120536 2.555396 2.145561 3.084713 14 C 3.131680 3.459448 4.053702 1.407597 2.143564 15 H 3.459449 4.061810 4.205453 2.145561 3.084714 16 H 4.053701 4.205451 5.043153 2.149725 2.458560 11 12 13 14 15 11 C 0.000000 12 H 1.089913 0.000000 13 H 1.088611 1.811083 0.000000 14 C 2.437115 3.412385 2.742597 0.000000 15 H 2.742597 3.799448 2.600108 1.088611 0.000000 16 H 3.412385 4.290509 3.799448 1.089913 1.811083 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 -1.431781 0.000005 -0.259865 2 1 0 -1.824144 0.000007 -1.277378 3 6 0 -0.949928 -1.218554 0.254197 4 1 0 -1.311348 -2.145249 -0.191361 5 1 0 -0.813862 -1.300051 1.331192 6 6 0 -0.949920 1.218561 0.254198 7 1 0 -0.813852 1.300055 1.331193 8 1 0 -1.311333 2.145259 -0.191359 9 6 0 1.431781 -0.000005 0.259865 10 1 0 1.824145 -0.000006 1.277377 11 6 0 0.949928 1.218554 -0.254197 12 1 0 1.311348 2.145250 0.191360 13 1 0 0.813861 1.300051 -1.331192 14 6 0 0.949920 -1.218561 -0.254197 15 1 0 0.813852 -1.300057 -1.331192 16 1 0 1.311333 -2.145259 0.191361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153648 4.0715286 2.4594868 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 230.6364755995 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: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\chair_TS_reopt_DFT6-31.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) = -234.556931037 A.U. after 1 cycles NFock= 1 Conv=0.92D-09 -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 8.88D+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= 2.05D+01 8.79D-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 7.11D-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= 7.99D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 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 -- -10.18657 -10.18657 -10.18655 -10.18655 -10.16938 Alpha occ. eigenvalues -- -10.16938 -0.80658 -0.74813 -0.69947 -0.62953 Alpha occ. eigenvalues -- -0.55623 -0.54151 -0.46974 -0.44889 -0.43222 Alpha occ. eigenvalues -- -0.40021 -0.37175 -0.36428 -0.35742 -0.34733 Alpha occ. eigenvalues -- -0.33444 -0.26430 -0.19343 Alpha virt. eigenvalues -- -0.01138 0.06377 0.10946 0.11175 0.13035 Alpha virt. eigenvalues -- 0.14659 0.15209 0.15428 0.18920 0.19154 Alpha virt. eigenvalues -- 0.19790 0.19915 0.22332 0.30412 0.31675 Alpha virt. eigenvalues -- 0.35224 0.35270 0.50258 0.51140 0.51632 Alpha virt. eigenvalues -- 0.52416 0.57506 0.57631 0.60941 0.62537 Alpha virt. eigenvalues -- 0.63423 0.64901 0.66894 0.74353 0.74757 Alpha virt. eigenvalues -- 0.79543 0.80628 0.81021 0.83898 0.85952 Alpha virt. eigenvalues -- 0.86118 0.87830 0.90601 0.93800 0.94160 Alpha virt. eigenvalues -- 0.94218 0.96052 0.97657 1.04779 1.16471 Alpha virt. eigenvalues -- 1.17998 1.22286 1.24523 1.37557 1.39600 Alpha virt. eigenvalues -- 1.40522 1.52899 1.56390 1.58507 1.71469 Alpha virt. eigenvalues -- 1.73394 1.74581 1.80049 1.80942 1.89197 Alpha virt. eigenvalues -- 1.95298 2.01556 2.04000 2.08536 2.08579 Alpha virt. eigenvalues -- 2.09192 2.24205 2.24515 2.26444 2.27471 Alpha virt. eigenvalues -- 2.28742 2.29564 2.31023 2.47270 2.51633 Alpha virt. eigenvalues -- 2.58656 2.59416 2.76199 2.79148 2.81288 Alpha virt. eigenvalues -- 2.84670 4.14444 4.25278 4.26649 4.42194 Alpha virt. eigenvalues -- 4.42287 4.50725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832003 0.377864 0.552735 -0.028106 -0.033073 0.552735 2 H 0.377864 0.616895 -0.053261 -0.007270 0.005616 -0.053261 3 C 0.552735 -0.053261 5.092119 0.359541 0.375414 -0.047645 4 H -0.028106 -0.007270 0.359541 0.577452 -0.041733 0.005481 5 H -0.033073 0.005616 0.375414 -0.041733 0.575646 -0.008042 6 C 0.552735 -0.053261 -0.047645 0.005481 -0.008042 5.092119 7 H -0.033073 0.005616 -0.008042 -0.000122 0.004802 0.375414 8 H -0.028106 -0.007270 0.005481 -0.000204 -0.000122 0.359541 9 C -0.055242 -0.000547 -0.040094 0.002177 -0.007680 -0.040094 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001523 -0.001121 11 C -0.040094 -0.001121 -0.021664 0.000565 -0.000150 0.148981 12 H 0.002177 -0.000048 0.000565 -0.000002 -0.000044 -0.009421 13 H -0.007680 0.001523 -0.000150 -0.000044 0.000066 -0.023464 14 C -0.040094 -0.001121 0.148981 -0.009421 -0.023464 -0.021664 15 H -0.007680 0.001523 -0.023464 -0.002095 0.002416 -0.000150 16 H 0.002177 -0.000048 -0.009421 -0.000788 -0.002095 0.000565 7 8 9 10 11 12 1 C -0.033073 -0.028106 -0.055242 -0.000547 -0.040094 0.002177 2 H 0.005616 -0.007270 -0.000547 0.000027 -0.001121 -0.000048 3 C -0.008042 0.005481 -0.040094 -0.001121 -0.021664 0.000565 4 H -0.000122 -0.000204 0.002177 -0.000048 0.000565 -0.000002 5 H 0.004802 -0.000122 -0.007680 0.001523 -0.000150 -0.000044 6 C 0.375414 0.359541 -0.040094 -0.001121 0.148981 -0.009421 7 H 0.575646 -0.041733 -0.007680 0.001523 -0.023464 -0.002095 8 H -0.041733 0.577452 0.002177 -0.000048 -0.009421 -0.000788 9 C -0.007680 0.002177 4.832003 0.377864 0.552735 -0.028106 10 H 0.001523 -0.000048 0.377864 0.616895 -0.053261 -0.007270 11 C -0.023464 -0.009421 0.552735 -0.053261 5.092119 0.359541 12 H -0.002095 -0.000788 -0.028106 -0.007270 0.359541 0.577452 13 H 0.002416 -0.002095 -0.033073 0.005616 0.375414 -0.041733 14 C -0.000150 0.000565 0.552735 -0.053261 -0.047645 0.005481 15 H 0.000066 -0.000044 -0.033073 0.005616 -0.008042 -0.000122 16 H -0.000044 -0.000002 -0.028106 -0.007270 0.005481 -0.000204 13 14 15 16 1 C -0.007680 -0.040094 -0.007680 0.002177 2 H 0.001523 -0.001121 0.001523 -0.000048 3 C -0.000150 0.148981 -0.023464 -0.009421 4 H -0.000044 -0.009421 -0.002095 -0.000788 5 H 0.000066 -0.023464 0.002416 -0.002095 6 C -0.023464 -0.021664 -0.000150 0.000565 7 H 0.002416 -0.000150 0.000066 -0.000044 8 H -0.002095 0.000565 -0.000044 -0.000002 9 C -0.033073 0.552735 -0.033073 -0.028106 10 H 0.005616 -0.053261 0.005616 -0.007270 11 C 0.375414 -0.047645 -0.008042 0.005481 12 H -0.041733 0.005481 -0.000122 -0.000204 13 H 0.575646 -0.008042 0.004802 -0.000122 14 C -0.008042 5.092119 0.375414 0.359541 15 H 0.004802 0.375414 0.575646 -0.041733 16 H -0.000122 0.359541 -0.041733 0.577452 Mulliken charges: 1 1 C -0.045998 2 H 0.114881 3 C -0.329975 4 H 0.144616 5 H 0.150918 6 C -0.329975 7 H 0.150918 8 H 0.144616 9 C -0.045998 10 H 0.114881 11 C -0.329975 12 H 0.144616 13 H 0.150918 14 C -0.329975 15 H 0.150918 16 H 0.144616 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068883 3 C -0.034442 6 C -0.034442 9 C 0.068883 11 C -0.034442 14 C -0.034442 APT charges: 1 1 C -0.199983 2 H 0.009315 3 C 0.126481 4 H -0.001811 5 H -0.029336 6 C 0.126481 7 H -0.029336 8 H -0.001811 9 C -0.199982 10 H 0.009314 11 C 0.126481 12 H -0.001811 13 H -0.029336 14 C 0.126481 15 H -0.029336 16 H -0.001811 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.190668 3 C 0.095334 6 C 0.095334 9 C -0.190668 11 C 0.095334 14 C 0.095334 Electronic spatial extent (au): = 571.0176 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= -42.3971 YY= -35.5147 ZZ= -36.3868 XY= 0.0000 XZ= 1.6724 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2976 YY= 2.5849 ZZ= 1.7127 XY= 0.0000 XZ= 1.6724 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.9707 YYYY= -319.8212 ZZZZ= -91.2779 XXXY= 0.0002 XXXZ= 10.2197 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4167 ZZZY= 0.0000 XXYY= -111.4127 XXZZ= -73.1041 YYZZ= -70.6225 XXYZ= 0.0000 YYXZ= 3.3112 ZZXY= 0.0000 N-N= 2.306364755995D+02 E-N=-1.003407702574D+03 KE= 2.321954778296D+02 Exact polarizability: 72.899 0.000 75.881 6.025 0.000 53.220 Approx polarizability: 136.798 0.000 119.500 14.540 0.000 78.957 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 --- -569.3087 0.0004 0.0006 0.0007 4.1878 11.2784 Low frequencies --- 13.4319 195.9247 262.6112 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.6116324 1.9339152 0.4009292 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 -- -569.3087 195.9247 262.6105 Red. masses -- 10.4825 2.1498 7.9846 Frc consts -- 2.0018 0.0486 0.3244 IR Inten -- 0.0849 0.8715 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 0.11 -0.03 -0.01 -0.17 0.20 -0.15 0.14 0.04 -0.04 8 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 0.24 -0.02 -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 0.11 -0.03 -0.01 -0.17 0.20 -0.15 -0.14 -0.04 0.04 16 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 -0.24 0.02 0.04 4 5 6 A A A Frequencies -- 372.8037 387.6424 439.2926 Red. masses -- 1.9660 4.3098 1.7849 Frc consts -- 0.1610 0.3816 0.2029 IR Inten -- 3.4678 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 0.16 0.27 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 8 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 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 0.16 0.27 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 16 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 7 8 9 A A A Frequencies -- 488.7477 516.0930 781.1007 Red. masses -- 1.5417 2.7716 1.3907 Frc consts -- 0.2170 0.4349 0.4999 IR Inten -- 1.4018 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 0.20 -0.25 -0.01 -0.07 0.14 0.08 -0.12 0.08 0.03 8 1 0.00 0.03 0.23 -0.05 -0.01 -0.04 0.27 -0.02 -0.16 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 0.20 -0.25 -0.01 0.07 -0.14 -0.08 0.12 -0.08 -0.03 16 1 0.00 0.03 0.23 0.05 0.01 0.04 -0.27 0.02 0.16 10 11 12 A A A Frequencies -- 791.2768 829.0623 884.0817 Red. masses -- 1.7370 1.1711 1.1203 Frc consts -- 0.6408 0.4743 0.5159 IR Inten -- 168.5339 0.0000 30.1647 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 0.11 -0.04 -0.02 -0.27 0.21 0.07 0.10 0.12 -0.01 8 1 -0.33 -0.03 0.11 0.19 -0.12 -0.27 0.40 -0.01 -0.22 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 0.11 -0.04 -0.02 0.27 -0.21 -0.07 0.10 0.12 -0.01 16 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 0.40 -0.01 -0.22 13 14 15 A A A Frequencies -- 940.8978 988.9354 989.7992 Red. masses -- 1.2564 1.6924 1.1751 Frc consts -- 0.6553 0.9752 0.6783 IR Inten -- 1.0596 0.0000 18.9822 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 0.20 -0.29 -0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 8 1 0.19 0.19 0.16 -0.25 0.15 0.27 -0.19 0.07 0.18 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 0.20 -0.29 -0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 16 1 0.19 0.19 0.16 0.25 -0.15 -0.27 -0.19 0.07 0.18 16 17 18 A A A Frequencies -- 1001.5307 1036.5875 1053.6393 Red. masses -- 1.0381 1.6607 1.2768 Frc consts -- 0.6135 1.0513 0.8351 IR Inten -- 0.0000 0.2614 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 0.08 -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 0.24 0.23 -0.03 -0.07 0.04 -0.02 -0.19 0.01 0.02 8 1 -0.26 -0.16 -0.08 -0.33 -0.30 -0.12 -0.38 -0.24 -0.05 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 -0.08 -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 -0.24 -0.23 0.03 -0.07 0.04 -0.02 0.19 -0.01 -0.02 16 1 0.26 0.16 0.08 -0.33 -0.30 -0.12 0.38 0.24 0.05 19 20 21 A A A Frequencies -- 1055.9721 1127.5044 1127.8250 Red. masses -- 1.0476 1.2301 1.2075 Frc consts -- 0.6882 0.9213 0.9050 IR Inten -- 1.5430 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 -0.40 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 0.40 0.12 -0.09 -0.33 -0.06 0.04 -0.43 0.02 0.12 8 1 -0.20 -0.09 -0.02 -0.34 -0.08 0.08 0.08 0.04 0.01 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 -0.40 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 0.40 0.12 -0.09 0.33 0.06 -0.04 0.43 -0.02 -0.12 16 1 -0.20 -0.09 -0.02 0.34 0.08 -0.08 -0.08 -0.04 -0.01 22 23 24 A A A Frequencies -- 1160.0841 1259.5239 1271.6724 Red. masses -- 1.3772 1.4138 1.8658 Frc consts -- 1.0920 1.3215 1.7778 IR Inten -- 0.5210 1.4957 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 -0.11 -0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 6 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 7 1 0.41 0.11 -0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 8 1 0.18 -0.06 -0.15 -0.09 -0.07 -0.03 0.13 0.08 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 -0.11 -0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 14 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 15 1 0.41 0.11 -0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 16 1 0.18 -0.06 -0.15 -0.09 -0.07 -0.03 -0.13 -0.08 -0.03 25 26 27 A A A Frequencies -- 1296.7229 1301.5662 1439.4387 Red. masses -- 1.2903 2.0195 1.4151 Frc consts -- 1.2783 2.0157 1.7276 IR Inten -- 0.0000 1.6796 0.5764 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 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 8 1 -0.05 0.02 0.05 0.22 0.07 -0.04 -0.10 -0.20 -0.24 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 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 16 1 0.05 -0.02 -0.05 0.22 0.07 -0.04 -0.10 -0.20 -0.24 28 29 30 A A A Frequencies -- 1472.9619 1549.9099 1550.8851 Red. masses -- 1.2319 1.2584 1.2355 Frc consts -- 1.5748 1.7811 1.7509 IR Inten -- 0.0000 7.3429 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 -0.03 7 1 -0.10 0.26 -0.01 0.09 -0.32 0.05 -0.09 0.32 -0.05 8 1 0.06 0.19 0.30 -0.07 -0.15 -0.32 0.05 0.15 0.33 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 0.03 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 0.10 -0.26 0.01 0.09 -0.32 0.05 0.09 -0.32 0.05 16 1 -0.06 -0.19 -0.30 -0.07 -0.15 -0.32 -0.05 -0.15 -0.33 31 32 33 A A A Frequencies -- 1556.6122 1609.3496 3127.1812 Red. masses -- 1.6034 2.9031 1.0584 Frc consts -- 2.2891 4.4301 6.0984 IR Inten -- 0.0016 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 -0.11 0.34 -0.04 0.04 -0.31 0.07 -0.05 -0.02 -0.34 8 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 0.11 -0.30 0.16 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 -0.11 0.34 -0.04 -0.04 0.31 -0.07 0.05 0.02 0.34 16 1 -0.01 0.07 0.29 0.03 0.01 0.22 -0.11 0.30 -0.16 34 35 36 A A A Frequencies -- 3128.1290 3131.4032 3131.8527 Red. masses -- 1.0587 1.0574 1.0604 Frc consts -- 6.1037 6.1087 6.1283 IR Inten -- 25.3239 53.0084 0.0000 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 -0.29 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 0.05 0.01 0.29 0.05 0.02 0.35 -0.05 -0.01 -0.28 8 1 -0.12 0.31 -0.16 -0.11 0.29 -0.15 0.11 -0.29 0.15 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 0.29 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 0.05 0.01 0.29 0.05 0.02 0.35 0.05 0.01 0.28 16 1 -0.12 0.31 -0.16 -0.11 0.29 -0.15 -0.11 0.29 -0.15 37 38 39 A A A Frequencies -- 3142.6822 3143.9555 3195.4570 Red. masses -- 1.0884 1.0858 1.1148 Frc consts -- 6.3335 6.3234 6.7067 IR Inten -- 21.8139 0.0000 11.1933 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 0.04 0.02 0.03 0.08 0.04 0.12 0.30 0.14 5 1 -0.03 0.01 -0.19 -0.03 0.02 -0.23 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 -0.03 -0.01 -0.19 -0.03 -0.02 -0.23 -0.05 -0.03 -0.34 8 1 0.01 -0.04 0.02 0.03 -0.08 0.04 -0.12 0.30 -0.14 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 0.04 0.02 -0.03 -0.08 -0.04 0.12 0.30 0.14 13 1 -0.03 0.01 -0.19 0.03 -0.02 0.23 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 -0.03 -0.01 -0.19 0.03 0.02 0.23 -0.05 -0.03 -0.34 16 1 0.01 -0.04 0.02 -0.03 0.08 -0.04 -0.12 0.30 -0.14 40 41 42 A A A Frequencies -- 3198.7573 3199.6254 3201.8152 Red. masses -- 1.1143 1.1139 1.1120 Frc consts -- 6.7178 6.7186 6.7165 IR Inten -- 0.0000 0.0000 62.0964 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 0.05 0.03 0.34 0.05 0.03 0.36 -0.05 -0.03 -0.35 8 1 0.11 -0.30 0.14 0.11 -0.29 0.14 -0.11 0.28 -0.13 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 -0.05 -0.03 -0.34 -0.05 -0.03 -0.36 -0.05 -0.03 -0.35 16 1 -0.11 0.30 -0.14 -0.11 0.29 -0.14 -0.11 0.28 -0.13 ------------------- - 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 -- 399.68891 443.25888 733.78771 X 0.99990 0.00000 0.01411 Y 0.00000 1.00000 0.00000 Z -0.01411 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21670 0.19540 0.11804 Rotational constants (GHZ): 4.51536 4.07153 2.45949 1 imaginary frequencies ignored. Zero-point vibrational energy 372881.5 (Joules/Mol) 89.12081 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 281.89 377.84 536.38 557.73 632.04 (Kelvin) 703.20 742.54 1123.83 1138.47 1192.83 1271.99 1353.74 1422.86 1424.10 1440.98 1491.42 1515.95 1519.31 1622.23 1622.69 1669.10 1812.17 1829.65 1865.69 1872.66 2071.03 2119.26 2229.97 2231.37 2239.61 2315.49 4499.31 4500.67 4505.39 4506.03 4521.61 4523.45 4597.54 4602.29 4603.54 4606.69 Zero-point correction= 0.142023 (Hartree/Particle) Thermal correction to Energy= 0.147951 Thermal correction to Enthalpy= 0.148896 Thermal correction to Gibbs Free Energy= 0.113130 Sum of electronic and zero-point Energies= -234.414908 Sum of electronic and thermal Energies= -234.408980 Sum of electronic and thermal Enthalpies= -234.408035 Sum of electronic and thermal Free Energies= -234.443801 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.841 23.290 75.274 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.366 Vibrational 91.063 17.329 9.779 Vibration 1 0.636 1.846 2.171 Vibration 2 0.670 1.741 1.644 Vibration 3 0.744 1.528 1.068 Vibration 4 0.756 1.497 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.845 1.275 0.687 Vibration 7 0.871 1.214 0.619 Q Log10(Q) Ln(Q) Total Bot 0.919915D-52 -52.036252 -119.817899 Total V=0 0.194839D+14 13.289676 30.600611 Vib (Bot) 0.243853D-64 -64.612871 -148.776634 Vib (Bot) 1 0.101928D+01 0.008296 0.019101 Vib (Bot) 2 0.738666D+00 -0.131552 -0.302910 Vib (Bot) 3 0.487414D+00 -0.312102 -0.718641 Vib (Bot) 4 0.463916D+00 -0.333561 -0.768052 Vib (Bot) 5 0.393743D+00 -0.404787 -0.932057 Vib (Bot) 6 0.339617D+00 -0.469010 -1.079936 Vib (Bot) 7 0.313880D+00 -0.503236 -1.158744 Vib (V=0) 0.516485D+01 0.713058 1.641876 Vib (V=0) 1 0.163532D+01 0.213602 0.491836 Vib (V=0) 2 0.139198D+01 0.143633 0.330727 Vib (V=0) 3 0.119826D+01 0.078553 0.180874 Vib (V=0) 4 0.118207D+01 0.072643 0.167266 Vib (V=0) 5 0.113642D+01 0.055540 0.127885 Vib (V=0) 6 0.110443D+01 0.043140 0.099333 Vib (V=0) 7 0.109036D+01 0.037569 0.086505 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129069D+06 5.110821 11.768101 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018052 -0.000000079 0.000036099 2 1 -0.000003510 -0.000000013 -0.000010712 3 6 -0.000001669 -0.000028945 -0.000017671 4 1 -0.000002171 0.000006675 -0.000000805 5 1 0.000002618 0.000000501 0.000006952 6 6 -0.000001746 0.000029092 -0.000017754 7 1 0.000002607 -0.000000483 0.000006987 8 1 -0.000002149 -0.000006692 -0.000000801 9 6 -0.000018015 -0.000000243 -0.000036097 10 1 0.000003542 -0.000000015 0.000010725 11 6 0.000001616 0.000029004 0.000017833 12 1 0.000002185 -0.000006702 0.000000795 13 1 -0.000002599 -0.000000508 -0.000007040 14 6 0.000001787 -0.000028811 0.000017683 15 1 -0.000002654 0.000000510 -0.000007011 16 1 0.000002105 0.000006710 0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036099 RMS 0.000013355 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025809 RMS 0.000006227 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 --- -0.04060 0.00463 0.00738 0.00934 0.01137 Eigenvalues --- 0.01541 0.02392 0.02546 0.03878 0.04041 Eigenvalues --- 0.04292 0.04575 0.05224 0.05369 0.05469 Eigenvalues --- 0.05721 0.05798 0.05827 0.06036 0.07169 Eigenvalues --- 0.07335 0.07571 0.08818 0.10552 0.11477 Eigenvalues --- 0.13857 0.15115 0.15280 0.34218 0.34784 Eigenvalues --- 0.34927 0.35038 0.35121 0.35210 0.35257 Eigenvalues --- 0.35511 0.35565 0.35667 0.35865 0.41648 Eigenvalues --- 0.45010 0.47019 Eigenvectors required to have negative eigenvalues: R9 R6 R12 R2 R3 1 0.56569 -0.56569 0.11366 0.11366 -0.11366 R11 D4 D11 D42 D35 1 -0.11366 -0.10804 -0.10804 -0.10804 -0.10804 Angle between quadratic step and forces= 64.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06083 -0.00001 0.00000 -0.00004 -0.00004 2.06079 R2 2.65997 0.00003 0.00000 0.00005 0.00005 2.66002 R3 2.65997 0.00003 0.00000 0.00005 0.00005 2.66002 R4 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R5 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05715 R6 3.71651 0.00001 0.00000 0.00017 0.00017 3.71668 R7 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05715 R8 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R9 3.71651 0.00001 0.00000 0.00017 0.00017 3.71668 R10 2.06083 -0.00001 0.00000 -0.00004 -0.00004 2.06079 R11 2.65997 0.00003 0.00000 0.00005 0.00005 2.66002 R12 2.65997 0.00003 0.00000 0.00005 0.00005 2.66002 R13 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R14 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05715 R15 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05715 R16 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 A1 2.05320 0.00000 0.00000 0.00002 0.00002 2.05322 A2 2.05320 0.00000 0.00000 0.00002 0.00002 2.05322 A3 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A4 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A5 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A6 1.80934 0.00000 0.00000 -0.00003 -0.00003 1.80931 A7 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A8 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78712 A9 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A10 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A11 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A12 1.80934 0.00000 0.00000 -0.00003 -0.00003 1.80931 A13 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A14 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A15 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78712 A16 2.05320 0.00000 0.00000 0.00002 0.00002 2.05322 A17 2.05320 0.00000 0.00000 0.00002 0.00002 2.05322 A18 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A19 1.80934 0.00000 0.00000 -0.00003 -0.00003 1.80931 A20 1.78714 0.00000 0.00000 -0.00001 -0.00001 1.78712 A21 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A22 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A23 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A24 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A25 1.80934 0.00000 0.00000 -0.00003 -0.00003 1.80931 A26 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A27 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78712 A28 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A29 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A30 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 D1 -0.39509 0.00000 0.00000 0.00008 0.00008 -0.39501 D2 -2.85490 0.00000 0.00000 0.00002 0.00002 -2.85489 D3 1.56702 0.00000 0.00000 0.00004 0.00004 1.56706 D4 -3.09885 0.00000 0.00000 -0.00002 -0.00002 -3.09887 D5 0.72452 0.00000 0.00000 -0.00007 -0.00007 0.72444 D6 -1.13674 0.00000 0.00000 -0.00005 -0.00005 -1.13679 D7 2.85490 0.00000 0.00000 -0.00002 -0.00002 2.85489 D8 0.39509 0.00000 0.00000 -0.00008 -0.00008 0.39501 D9 -1.56702 0.00000 0.00000 -0.00004 -0.00004 -1.56706 D10 -0.72452 0.00000 0.00000 0.00007 0.00007 -0.72444 D11 3.09885 0.00000 0.00000 0.00001 0.00001 3.09887 D12 1.13674 0.00000 0.00000 0.00005 0.00005 1.13679 D13 0.94282 0.00000 0.00000 0.00002 0.00002 0.94284 D14 -1.17501 0.00000 0.00000 0.00002 0.00002 -1.17499 D15 3.09851 0.00000 0.00000 -0.00001 -0.00001 3.09850 D16 3.09851 0.00000 0.00000 -0.00001 -0.00001 3.09850 D17 0.98067 0.00000 0.00000 -0.00001 -0.00001 0.98067 D18 -1.02899 0.00000 0.00000 -0.00003 -0.00003 -1.02903 D19 -1.17501 0.00000 0.00000 0.00002 0.00002 -1.17499 D20 2.99034 0.00000 0.00000 0.00002 0.00002 2.99036 D21 0.98067 0.00000 0.00000 -0.00001 -0.00001 0.98067 D22 -0.94282 0.00000 0.00000 -0.00002 -0.00002 -0.94284 D23 -3.09851 0.00000 0.00000 0.00001 0.00001 -3.09850 D24 1.17501 0.00000 0.00000 -0.00002 -0.00002 1.17499 D25 1.17501 0.00000 0.00000 -0.00002 -0.00002 1.17499 D26 -0.98067 0.00000 0.00000 0.00001 0.00001 -0.98067 D27 -2.99034 0.00000 0.00000 -0.00002 -0.00002 -2.99036 D28 -3.09851 0.00000 0.00000 0.00001 0.00001 -3.09850 D29 1.02899 0.00000 0.00000 0.00003 0.00003 1.02903 D30 -0.98067 0.00000 0.00000 0.00001 0.00001 -0.98067 D31 -1.56702 0.00000 0.00000 -0.00004 -0.00004 -1.56706 D32 0.39509 0.00000 0.00000 -0.00008 -0.00008 0.39501 D33 2.85490 0.00000 0.00000 -0.00002 -0.00002 2.85489 D34 1.13674 0.00000 0.00000 0.00005 0.00005 1.13679 D35 3.09885 0.00000 0.00000 0.00002 0.00002 3.09887 D36 -0.72452 0.00000 0.00000 0.00007 0.00007 -0.72444 D37 1.56702 0.00000 0.00000 0.00004 0.00004 1.56706 D38 -2.85490 0.00000 0.00000 0.00002 0.00002 -2.85489 D39 -0.39509 0.00000 0.00000 0.00008 0.00008 -0.39501 D40 -1.13674 0.00000 0.00000 -0.00005 -0.00005 -1.13679 D41 0.72452 0.00000 0.00000 -0.00007 -0.00007 0.72444 D42 -3.09885 0.00000 0.00000 -0.00002 -0.00002 -3.09887 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000088 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-4.975392D-09 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) 1.4076 -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) 1.9667 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,11) 1.9667 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4076 -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) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.64 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.64 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9256 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2454 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9632 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6673 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4722 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.3953 -DE/DX = 0.0 ! ! A9 A(5,3,14) 97.7587 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9632 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.2454 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.6673 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4722 -DE/DX = 0.0 ! ! A14 A(7,6,11) 97.7587 -DE/DX = 0.0 ! ! A15 A(8,6,11) 102.3953 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6399 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.64 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9257 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.6673 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.3953 -DE/DX = 0.0 ! ! A21 A(6,11,13) 97.7587 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2454 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9632 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4722 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.6673 -DE/DX = 0.0 ! ! A26 A(3,14,15) 97.7586 -DE/DX = 0.0 ! ! A27 A(3,14,16) 102.3953 -DE/DX = 0.0 ! ! A28 A(9,14,15) 117.9632 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.2454 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4722 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -22.6369 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -163.5739 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 89.7838 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.5512 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 41.5117 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -65.1306 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 163.574 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 22.6369 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -89.7838 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -41.5117 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.5513 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 65.1306 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.0197 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -67.3232 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.5314 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.5314 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.1884 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -58.957 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -67.3232 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 171.3339 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.1884 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.0198 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.5314 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 67.3231 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 67.3231 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.1885 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -171.3339 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.5314 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 58.9569 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.1885 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -89.7838 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 22.6368 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 163.5739 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 65.1305 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.5512 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -41.5117 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 89.7839 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -163.5739 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -22.6368 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -65.1305 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 41.5117 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.5512 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RB3LYP|6-31G(d)|C6H10|JL8013|16-Oc t-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||chair_TS_reopt_DFT6-31||0,1|C,1.42972498,0.0026769801,0.2711 380504|H,1.8140490454,0.0034116084,1.2917145184|C,0.9542145695,-1.2167 791777,-0.246689104|H,1.313835226,-2.1427984873,0.2017206588|H,0.82680 01279,-1.298530827,-1.3247226022|C,0.9496637049,1.2203313439,-0.246729 4722|H,0.8219444064,1.3015705869,-1.324765684|H,1.3058236172,2.1477022 713,0.2016491738|C,-1.4296428933,-0.0026709786,-0.2711637436|H,-1.8139 679518,-0.0034048991,-1.2917398708|C,-0.9541321365,1.2167848673,0.2466 633786|H,-1.3137530504,2.1428043961,-0.2017458248|H,-0.8267170236,1.29 85363669,1.3246969489|C,-0.949581389,-1.220326215,0.2467027091|H,-0.82 18619713,-1.3015668444,1.324738839|H,-1.3057408815,-2.147696702,-0.201 6771654||Version=EM64W-G09RevD.01|State=1-A|HF=-234.556931|RMSD=9.248e -010|RMSF=1.336e-005|ZeroPoint=0.1420231|Thermal=0.1479515|Dipole=0.,- 0.0000002,-0.0000001|DipoleDeriv=-0.697058,-0.0013451,0.0213054,-0.001 3406,0.0234765,0.0000406,0.2924089,0.000547,0.0736339,0.132588,0.00022 38,-0.0391177,0.0002222,0.0123857,-0.0000752,-0.1360571,-0.0002562,-0. 11703,0.2147029,-0.0466155,0.0466784,-0.1368286,0.0520356,-0.0649248,- 0.0791052,0.0781308,0.1127058,0.0578649,0.1228781,-0.0111843,0.0584039 ,-0.0819454,0.0348171,-0.0189039,0.0307586,0.0186477,0.0096004,0.01016 03,-0.0265571,0.0289455,0.0120465,0.0128898,0.0197099,-0.0425614,-0.10 96563,0.2140154,0.0472216,0.0464341,0.137431,0.0527222,0.0651007,-0.07 88174,-0.0784239,0.1127061,0.0097464,-0.0101697,-0.0265085,-0.0289534, 0.0119015,-0.0129929,0.0195517,0.0426307,-0.1096572,0.05854,-0.1223539 ,-0.0110502,-0.0578799,-0.0826226,-0.0348552,-0.018787,-0.0308256,0.01 86499,-0.6970572,-0.001345,0.0213057,-0.001341,0.0234767,0.0000406,0.2 924093,0.0005466,0.0736339,0.1325877,0.0002238,-0.039118,0.0002223,0.0 123856,-0.0000751,-0.1360574,-0.0002561,-0.11703,0.2147027,-0.0466153, 0.0466783,-0.1368287,0.0520355,-0.0649248,-0.0791051,0.0781312,0.11270 59,0.0578649,0.1228782,-0.0111843,0.058404,-0.0819454,0.034817,-0.0189 039,0.0307585,0.0186477,0.0096004,0.0101602,-0.0265572,0.0289455,0.012 0465,0.0128897,0.0197098,-0.0425615,-0.1096564,0.2140149,0.0472217,0.0 464341,0.1374312,0.0527225,0.0651006,-0.0788172,-0.0784237,0.1127064,0 .0097465,-0.0101697,-0.0265086,-0.0289535,0.0119013,-0.0129927,0.01955 17,0.0426308,-0.1096573,0.05854,-0.1223537,-0.0110503,-0.0578799,-0.08 26227,-0.0348553,-0.0187871,-0.0308257,0.0186498|Polar=72.8024772,-0.0 056517,75.8808093,6.1795729,0.0111701,53.3165144|PG=C01 [X(C6H10)]|NIm ag=1||0.27597961,-0.00070039,0.65279478,0.20550587,0.00038222,0.571587 02,-0.06786199,-0.00002065,-0.09063492,0.06570459,-0.00002083,-0.05761 149,-0.00017311,0.00001221,0.06014403,-0.10174211,-0.00019385,-0.29012 053,0.11023716,0.00020994,0.30636553,-0.07228347,-0.01619607,-0.047551 42,-0.00066555,-0.00826025,-0.00328880,0.11582333,-0.07352731,-0.27526 936,-0.09309891,0.00040216,0.00154880,0.00115428,-0.04184087,0.6713732 9,-0.05259986,-0.08553032,-0.14205488,-0.01023585,-0.02914336,-0.00994 337,0.13848470,0.02027323,0.60532722,0.00652019,-0.01670951,0.00652817 ,-0.00330615,0.00061966,0.00189748,-0.06270217,0.08745183,-0.04639066, 0.06925021,0.01269625,-0.01882369,0.01395817,-0.00040558,0.00127155,-0 .00005831,0.07610491,-0.25251972,0.09687325,-0.08344869,0.26967307,0.0 0605651,-0.00875214,0.00632242,0.00183319,0.00027897,0.00048236,-0.046 96414,0.09661538,-0.10400232,0.04674142,-0.10573470,0.10393502,-0.0038 6125,-0.01023538,-0.01588191,0.00450066,-0.00320637,-0.00306895,-0.027 37410,0.00630161,-0.03412387,-0.00098560,-0.00156263,-0.01052801,0.046 70077,-0.00371033,0.00171317,-0.02866544,-0.00085163,-0.00423253,-0.00 223412,-0.00206612,-0.05799437,-0.01478125,0.00215647,0.00388886,0.026 33655,0.00309653,0.05535975,-0.00138578,0.00224159,-0.00901259,-0.0012 3562,-0.00169296,0.00107091,-0.04347332,-0.01842687,-0.32831424,-0.001 01301,-0.00179504,-0.00990153,0.04247635,0.02002983,0.34646040,-0.0726 2137,0.01695146,-0.04789943,-0.00069488,0.00825176,-0.00328474,0.05185 482,0.02083710,0.00891074,0.00020659,-0.00342365,-0.00052772,-0.007488 84,-0.00074114,0.00167310,0.11551859,0.07428251,-0.27492589,0.09292527 ,-0.00041088,0.00157905,-0.00116694,-0.02044727,-0.05245594,0.00600444 ,-0.00089611,-0.00385061,-0.00277129,0.00410017,0.00131443,0.00004821, 0.03976952,0.67167709,-0.05292148,0.08533792,-0.14206085,-0.01034461,0 .02910456,-0.00994431,0.00893375,-0.00596898,0.01243325,-0.00337197,-0 .00352195,0.00055938,0.00060364,-0.00057326,0.00082475,0.13855836,-0.0 1975834,0.60532834,-0.00391325,0.01021382,-0.01598919,0.00448539,0.003 23882,-0.00307738,-0.00747616,-0.00413297,0.00060163,-0.00006956,0.000 02270,-0.00007616,0.00146333,0.00000133,0.00069279,-0.02735878,-0.0061 8832,-0.03417874,0.04672408,0.00368929,0.00176605,0.02860557,0.0008841 5,-0.00421712,0.00222282,0.00070837,0.00130178,0.00057549,0.00030774,0 .00018900,-0.00058050,0.00000535,-0.00031842,-0.00075354,0.00217909,-0 .05800868,0.01464467,-0.00312737,0.05533519,-0.00137752,-0.00224711,-0 .00901348,-0.00124197,0.00168851,0.00107078,0.00167325,-0.00004198,0.0 0082474,-0.00056753,0.00001576,0.00045006,0.00068996,0.00075613,0.0000 9514,-0.04354200,0.01825535,-0.32831520,0.04255107,-0.01986133,0.34646 158,0.00650485,0.01680433,0.00657969,-0.00330529,-0.00063669,0.0018972 7,0.00019039,0.00091108,-0.00338514,0.00037715,0.00057462,-0.00028390, -0.00006832,-0.00030872,-0.00056746,-0.06209400,-0.08674222,-0.0460256 5,-0.00098332,-0.00217471,-0.00101964,0.06862972,-0.01260146,-0.018808 52,-0.01393285,0.00038855,0.00127068,0.00006537,0.00343872,-0.00383421 ,0.00350948,-0.00056828,-0.00132223,-0.00074212,-0.00002367,0.00018778 ,-0.00001787,-0.07539530,-0.25313435,-0.09704080,0.00154408,0.00388575 ,0.00179078,0.08269942,0.27030064,0.00602420,0.00877552,0.00632259,0.0 0183421,-0.00027215,0.00048237,-0.00053818,0.00276945,0.00055918,-0.00 028665,0.00074112,0.00073405,-0.00007832,0.00058022,0.00045004,-0.0466 0048,-0.09678507,-0.10399580,-0.01042963,-0.02637614,-0.00990070,0.046 34346,0.10590292,0.10392790,-0.01442969,0.00009081,0.00029726,0.000725 03,0.00000226,0.00015625,-0.02722934,0.00133218,-0.00393240,-0.0013705 1,0.00041927,0.00063223,0.00108664,0.00166797,-0.00071718,-0.02693277, -0.00153084,-0.00392676,0.00106437,-0.00166532,-0.00070827,-0.00137704 ,-0.00042404,0.00063904,0.27597986,0.00009084,-0.06306863,0.00000170,0 .00000225,-0.00048579,0.00000031,0.07788494,0.02623828,0.00148602,-0.0 0217638,-0.00009458,0.00181968,-0.00762684,0.00034982,0.00237016,-0.07 808369,0.02594188,-0.00150152,0.00762959,0.00037206,-0.00237280,0.0021 7166,-0.00008808,-0.00181733,-0.00070006,0.65279440,0.00029725,0.00000 166,0.00578431,-0.00064633,-0.00000119,0.00042693,-0.00493671,-0.00678 432,0.00055261,0.00197910,-0.00039356,-0.00067764,0.00281932,-0.001766 12,0.00103462,-0.00495950,0.00676502,0.00055244,0.00281246,0.00177666, 0.00103464,0.00197755,0.00040093,-0.00067760,0.20550600,0.00038270,0.5 7158649,0.00072503,0.00000225,-0.00064633,-0.00044001,-0.00000073,0.00 020076,0.00046585,-0.00001716,-0.00042365,0.00001528,-0.00001651,0.000 02965,-0.00005213,-0.00018020,0.00051138,0.00046657,0.00001781,-0.0004 2363,-0.00005186,0.00017974,0.00051086,0.00001448,0.00001646,0.0000293 6,-0.06786217,-0.00002058,-0.09063512,0.06570478,0.00000226,-0.0004857 9,-0.00000119,-0.00000073,-0.00004797,0.00000038,0.00020841,0.00028756 ,0.00000401,-0.00019739,0.00002818,-0.00007763,0.00025125,0.00007474,- 0.00013733,-0.00020773,0.00028685,-0.00000561,-0.00025173,0.00007447,0 .00013924,0.00019734,0.00002898,0.00007775,-0.00002076,-0.05761149,-0. 00017294,0.00001215,0.06014406,0.00015625,0.00000031,0.00042693,0.0002 0076,0.00000038,-0.00001762,0.00047947,0.00011808,-0.00030569,-0.00005 499,-0.00000498,0.00021771,-0.00038851,0.00018271,0.00015144,0.0004799 1,-0.00011630,-0.00030568,-0.00038781,-0.00018416,0.00015144,-0.000055 01,0.00000478,0.00021771,-0.10174229,-0.00019370,-0.29012029,0.1102373 6,0.00020978,0.30636528,-0.02722938,0.07788495,-0.00493675,0.00046587, 0.00020841,0.00047946,-0.04804598,-0.02666343,-0.00421310,0.00196680,- 0.00041217,-0.00184871,0.00457742,-0.00004560,-0.00159101,0.09827098,- 0.04167094,-0.00487618,-0.01619547,-0.00166351,0.00397013,-0.01117732, 0.00092086,0.00574024,-0.07228353,-0.01619621,-0.04755152,-0.00066556, -0.00826028,-0.00328882,0.11582356,0.00133216,0.02623826,-0.00678434,- 0.00001715,0.00028756,0.00011807,-0.02666342,-0.01624693,-0.00030098,0 .00145421,0.00060970,-0.00092969,0.00311192,0.00017863,-0.00100885,0.0 4219943,-0.04330295,-0.00113269,-0.00585059,-0.00061249,0.00156433,-0. 01196918,0.00069797,0.00519850,-0.07352748,-0.27526958,-0.09309903,0.0 0040216,0.00154880,0.00115429,-0.04184074,0.67137345,-0.00393239,0.001 48599,0.00055262,-0.00042365,0.00000400,-0.00030569,-0.00421308,-0.000 30096,-0.00016073,-0.00022427,0.00005149,0.00005529,-0.00012334,0.0000 3235,0.00027370,-0.00488177,0.00111482,-0.03328200,0.01731426,0.000104 57,-0.00358621,-0.00477748,-0.00027322,0.00162349,-0.05259998,-0.08553 045,-0.14205489,-0.01023587,-0.02914336,-0.00994339,0.13848500,0.02027 346,0.60532673,-0.00137050,-0.00217637,0.00197910,0.00001528,-0.000197 39,-0.00005498,0.00196680,0.00145421,-0.00022427,-0.00027557,-0.000041 53,0.00006187,-0.00030866,-0.00003299,0.00011350,-0.01121838,0.0119245 1,-0.00477887,0.00133287,0.00038505,0.00002079,0.00056752,-0.00022862, -0.00065437,0.00652020,-0.01670951,0.00652816,-0.00330615,0.00061966,0 .00189749,-0.06270223,0.08745188,-0.04639064,0.06925024,0.00041927,-0. 00009458,-0.00039356,-0.00001651,0.00002818,-0.00000498,-0.00041217,0. 00060971,0.00005149,-0.00004153,-0.00000795,-0.00000718,0.00003023,-0. 00004777,0.00003365,-0.00096517,0.00073890,0.00025541,0.00019820,0.000 00430,-0.00037983,0.00022973,0.00026298,-0.00003331,0.01269626,-0.0188 2369,0.01395815,-0.00040558,0.00127155,-0.00005831,0.07610495,-0.25251 973,0.09687312,-0.08344874,0.26967310,0.00063223,0.00181968,-0.0006776 5,0.00002965,-0.00007763,0.00021771,-0.00184871,-0.00092969,0.00005529 ,0.00006187,-0.00000718,-0.00004409,0.00024827,-0.00000686,-0.00010786 ,0.00575963,-0.00517699,0.00162365,-0.00047965,-0.00030234,0.00031497, -0.00065450,0.00003086,0.00003852,0.00605651,-0.00875213,0.00632241,0. 00183319,0.00027897,0.00048236,-0.04696412,0.09661525,-0.10400217,0.04 674141,-0.10573456,0.10393488,0.00108664,-0.00762684,0.00281933,-0.000 05213,0.00025125,-0.00038851,0.00457742,0.00311192,-0.00012334,-0.0003 0866,0.00003024,0.00024827,-0.00058011,-0.00002106,0.00011541,-0.01622 332,0.00579287,0.01731434,-0.00272151,0.00017926,0.00040638,0.00133504 ,-0.00019325,-0.00048076,-0.00386126,-0.01023538,-0.01588192,0.0045006 6,-0.00320637,-0.00306896,-0.02737419,0.00630160,-0.03412402,-0.000985 60,-0.00156262,-0.01052802,0.04670086,0.00166797,0.00034982,-0.0017661 2,-0.00018020,0.00007474,0.00018271,-0.00004560,0.00017863,0.00003235, -0.00003299,-0.00004777,-0.00000686,-0.00002106,0.00001480,0.00006292, 0.00160534,-0.00058469,-0.00004001,-0.00018976,0.00009363,-0.00021423, -0.00038008,0.00000216,0.00030056,-0.00371036,0.00171319,-0.02866543,- 0.00085163,-0.00423253,-0.00223413,-0.00206613,-0.05799440,-0.01478118 ,0.00215649,0.00388885,0.02633655,0.00309653,0.05535977,-0.00071718,0. 00237016,0.00103462,0.00051139,-0.00013733,0.00015144,-0.00159102,-0.0 0100885,0.00027370,0.00011350,0.00003365,-0.00010786,0.00011541,0.0000 6292,-0.00004422,0.00397590,-0.00154959,-0.00358616,0.00040559,0.00021 576,0.00029064,0.00001938,0.00037992,0.00031495,-0.00138579,0.00224160 ,-0.00901259,-0.00123562,-0.00169296,0.00107091,-0.04347346,-0.0184268 0,-0.32831390,-0.00101302,-0.00179503,-0.00990152,0.04247651,0.0200297 6,0.34646006,-0.02693274,-0.07808367,-0.00495947,0.00046657,-0.0002077 3,0.00047991,0.09827100,0.04219945,-0.00488171,-0.01121841,-0.00096517 ,0.00575963,-0.01622334,0.00160534,0.00397589,-0.04824469,0.02654380,- 0.00421505,0.00458880,0.00006201,-0.00159477,0.00197068,0.00041719,-0. 00185219,-0.07262138,0.01695121,-0.04789929,-0.00069486,0.00825178,-0. 00328474,0.05185481,0.02083708,0.00891072,0.00020659,-0.00342365,-0.00 052772,-0.00748883,-0.00074114,0.00167311,0.11551851,-0.00153087,0.025 94186,0.00676501,0.00001781,0.00028685,-0.00011630,-0.04167092,-0.0433 0300,0.00111480,0.01192453,0.00073890,-0.00517699,0.00579286,-0.000584 69,-0.00154959,0.02654379,-0.01604822,0.00028575,-0.00309545,0.0001672 7,0.00100290,-0.00144914,0.00060586,0.00092276,0.07428228,-0.27492534, 0.09292479,-0.00041088,0.00157902,-0.00116693,-0.02044726,-0.05245588, 0.00600442,-0.00089611,-0.00385060,-0.00277129,0.00410017,0.00131444,0 .00004821,0.03976954,0.67167644,-0.00392676,-0.00150151,0.00055244,-0. 00042363,-0.00000561,-0.00030568,-0.00487618,-0.00113270,-0.03328202,- 0.00477887,0.00025541,0.00162365,0.01731435,-0.00004001,-0.00358615,-0 .00421505,0.00028575,-0.00016075,-0.00012312,-0.00003281,0.00027367,-0 .00022403,-0.00005234,0.00005526,-0.05292129,0.08533737,-0.14206058,-0 .01034460,0.02910455,-0.00994427,0.00893377,-0.00596899,0.01243324,-0. 00337198,-0.00352195,0.00055939,0.00060365,-0.00057325,0.00082475,0.13 855825,-0.01975791,0.60532819,0.00106437,0.00762960,0.00281246,-0.0000 5186,-0.00025173,-0.00038781,-0.01619552,-0.00585061,0.01731427,0.0013 3288,0.00019820,-0.00047964,-0.00272150,-0.00018976,0.00040558,0.00458 881,-0.00309546,-0.00012312,-0.00058026,0.00001884,0.00011564,-0.00030 866,-0.00003120,0.00024824,-0.00391327,0.01021385,-0.01598918,0.004485 38,0.00323882,-0.00307738,-0.00747617,-0.00413298,0.00060164,-0.000069 56,0.00002270,-0.00007616,0.00146333,0.00000133,0.00069278,-0.02735874 ,-0.00618828,-0.03417877,0.04672410,-0.00166532,0.00037207,0.00177666, 0.00017974,0.00007447,-0.00018416,-0.00166352,-0.00061249,0.00010458,0 .00038505,0.00000430,-0.00030234,0.00017926,0.00009363,0.00021576,0.00 006202,0.00016727,-0.00003281,0.00001884,0.00001495,-0.00006249,0.0000 3202,-0.00004777,0.00000778,0.00368929,0.00176604,0.02860556,0.0008841 5,-0.00421712,0.00222281,0.00070837,0.00130178,0.00057549,0.00030774,0 .00018900,-0.00058050,0.00000535,-0.00031842,-0.00075354,0.00217915,-0 .05800873,0.01464502,-0.00312743,0.05533524,-0.00070827,-0.00237280,0. 00103464,0.00051086,0.00013924,0.00015144,0.00397015,0.00156434,-0.003 58622,0.00002078,-0.00037983,0.00031497,0.00040638,-0.00021424,0.00029 064,-0.00159478,0.00100290,0.00027367,0.00011564,-0.00006249,-0.000044 21,0.00011362,-0.00003323,-0.00010786,-0.00137752,-0.00224711,-0.00901 342,-0.00124196,0.00168850,0.00107079,0.00167325,-0.00004197,0.0008247 3,-0.00056753,0.00001576,0.00045006,0.00068996,0.00075613,0.00009514,- 0.04354202,0.01825568,-0.32831508,0.04255107,-0.01986168,0.34646146,-0 .00137705,0.00217164,0.00197754,0.00001448,0.00019734,-0.00005501,-0.0 1117732,-0.01196919,-0.00477750,0.00056752,0.00022973,-0.00065450,0.00 133503,-0.00038008,0.00001938,0.00197067,-0.00144914,-0.00022403,-0.00 030866,0.00003202,0.00011362,-0.00027588,0.00004053,0.00006185,0.00650 485,0.01680431,0.00657971,-0.00330528,-0.00063669,0.00189727,0.0001904 0,0.00091109,-0.00338514,0.00037715,0.00057462,-0.00028390,-0.00006832 ,-0.00030872,-0.00056746,-0.06209396,-0.08674207,-0.04602573,-0.000983 32,-0.00217471,-0.00101964,0.06862967,-0.00042404,-0.00008808,0.000400 93,0.00001646,0.00002898,0.00000478,0.00092085,0.00069796,-0.00027323, -0.00022862,0.00026298,0.00003086,-0.00019325,0.00000216,0.00037992,0. 00041719,0.00060586,-0.00005235,-0.00003120,-0.00004777,-0.00003323,0. 00004053,-0.00000765,0.00000741,-0.01260146,-0.01880850,-0.01393287,0. 00038854,0.00127068,0.00006537,0.00343873,-0.00383421,0.00350947,-0.00 056828,-0.00132223,-0.00074212,-0.00002367,0.00018778,-0.00001787,-0.0 7539518,-0.25313418,-0.09704103,0.00154409,0.00388578,0.00179080,0.082 69930,0.27030043,0.00063904,-0.00181732,-0.00067760,0.00002936,0.00007 775,0.00021771,0.00574023,0.00519849,0.00162350,-0.00065437,-0.0000333 1,0.00003852,-0.00048076,0.00030056,0.00031495,-0.00185218,0.00092276, 0.00005526,0.00024824,0.00000778,-0.00010786,0.00006185,0.00000741,-0. 00004409,0.00602419,0.00877551,0.00632258,0.00183421,-0.00027215,0.000 48237,-0.00053818,0.00276944,0.00055918,-0.00028665,0.00074112,0.00073 405,-0.00007832,0.00058022,0.00045004,-0.04660054,-0.09678530,-0.10399 606,-0.01042963,-0.02637613,-0.00990074,0.04634353,0.10590316,0.103928 19||-0.00001805,0.00000008,-0.00003610,0.00000351,0.00000001,0.0000107 1,0.00000167,0.00002895,0.00001767,0.00000217,-0.00000668,0.00000081,- 0.00000262,-0.00000050,-0.00000695,0.00000175,-0.00002909,0.00001775,- 0.00000261,0.00000048,-0.00000699,0.00000215,0.00000669,0.00000080,0.0 0001801,0.00000024,0.00003610,-0.00000354,0.00000002,-0.00001073,-0.00 000162,-0.00002900,-0.00001783,-0.00000218,0.00000670,-0.00000080,0.00 000260,0.00000051,0.00000704,-0.00000179,0.00002881,-0.00001768,0.0000 0265,-0.00000051,0.00000701,-0.00000210,-0.00000671,-0.00000082|||@ CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 2 minutes 59.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 16 14:58:10 2015.