Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3024. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 29-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\6-31G\KK_chair_6-31G.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- KK_chair_6-31G -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97722 1.20637 0.25665 H -1.30076 2.1258 -0.19916 H -0.82322 1.27879 1.31734 C -1.41241 -0.00002 -0.27758 C -0.97721 -1.20635 0.25673 H -1.80414 -0.00007 -1.27959 H -1.30065 -2.12583 -0.19902 H -0.82303 -1.27868 1.31739 C 0.97722 1.20637 -0.25665 H 1.30076 2.1258 0.19916 H 0.82322 1.27879 -1.31734 C 1.41241 -0.00002 0.27758 C 0.9772 -1.20635 -0.25673 H 1.80414 -0.00007 1.27959 H 1.30065 -2.12583 0.19902 H 0.82303 -1.27868 -1.31739 Add virtual bond connecting atoms C9 and C1 Dist= 3.82D+00. Add virtual bond connecting atoms C13 and C5 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0207 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(5,13) 2.0207 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.814 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0061 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 100.5569 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8894 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 96.4395 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 101.8464 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.5291 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 118.1791 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1778 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 119.0086 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 118.8911 calculate D2E/DX2 analytically ! ! A12 A(4,5,13) 101.8446 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 113.8165 calculate D2E/DX2 analytically ! ! A14 A(7,5,13) 100.5511 calculate D2E/DX2 analytically ! ! A15 A(8,5,13) 96.4347 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 100.557 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 96.4393 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 101.8465 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8139 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.0061 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.8894 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 120.5291 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 118.179 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1778 calculate D2E/DX2 analytically ! ! A25 A(5,13,12) 101.8446 calculate D2E/DX2 analytically ! ! A26 A(5,13,15) 100.5512 calculate D2E/DX2 analytically ! ! A27 A(5,13,16) 96.4347 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 119.0086 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 118.8911 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 113.8165 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 177.7457 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 18.052 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -35.8219 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 164.4844 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) 68.4559 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) -91.2378 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 59.2697 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -56.475 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -177.8369 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) -56.4751 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -172.2197 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) 66.4184 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) -177.837 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) 66.4184 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) -54.9436 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) -177.7425 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) 35.8117 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,13) -68.4599 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,7) -18.0486 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,8) -164.4944 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,13) 91.2341 calculate D2E/DX2 analytically ! ! D22 D(4,5,13,12) 54.9533 calculate D2E/DX2 analytically ! ! D23 D(4,5,13,15) 177.8466 calculate D2E/DX2 analytically ! ! D24 D(4,5,13,16) -66.4085 calculate D2E/DX2 analytically ! ! D25 D(7,5,13,12) 177.8466 calculate D2E/DX2 analytically ! ! D26 D(7,5,13,15) -59.26 calculate D2E/DX2 analytically ! ! D27 D(7,5,13,16) 56.4849 calculate D2E/DX2 analytically ! ! D28 D(8,5,13,12) -66.4084 calculate D2E/DX2 analytically ! ! D29 D(8,5,13,15) 56.4849 calculate D2E/DX2 analytically ! ! D30 D(8,5,13,16) 172.2298 calculate D2E/DX2 analytically ! ! D31 D(1,9,12,13) 68.4557 calculate D2E/DX2 analytically ! ! D32 D(1,9,12,14) -91.2379 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 177.7457 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 18.0521 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -35.8219 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 164.4844 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,5) -68.4597 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,15) -177.7425 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,16) 35.8119 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,5) 91.2342 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) -18.0486 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) -164.4943 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 -0.977223 1.206370 0.256653 2 1 0 -1.300757 2.125795 -0.199160 3 1 0 -0.823217 1.278791 1.317339 4 6 0 -1.412412 -0.000021 -0.277577 5 6 0 -0.977205 -1.206349 0.256726 6 1 0 -1.804139 -0.000071 -1.279588 7 1 0 -1.300653 -2.125834 -0.199023 8 1 0 -0.823031 -1.278676 1.317386 9 6 0 0.977223 1.206370 -0.256652 10 1 0 1.300759 2.125795 0.199160 11 1 0 0.823215 1.278792 -1.317338 12 6 0 1.412413 -0.000021 0.277576 13 6 0 0.977204 -1.206350 -0.256726 14 1 0 1.804142 -0.000071 1.279587 15 1 0 1.300653 -2.125834 0.199023 16 1 0 0.823030 -1.278678 -1.317385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076003 0.000000 3 H 1.074252 1.801452 0.000000 4 C 1.389306 2.130190 2.127503 0.000000 5 C 2.412719 3.378713 2.706387 1.389285 0.000000 6 H 2.121162 2.437217 3.056424 1.075861 2.121129 7 H 3.378732 4.251629 3.757495 2.130198 1.076001 8 H 2.706360 3.757467 2.557467 2.127495 1.074244 9 C 2.020728 2.457202 2.392546 2.676971 3.147151 10 H 2.457204 2.631833 2.545391 3.479608 4.036783 11 H 2.392545 2.545387 3.106809 2.777498 3.448930 12 C 2.676972 3.479607 2.777500 2.878859 2.676927 13 C 3.147151 4.036782 3.448931 2.676925 2.020729 14 H 3.199670 4.043068 2.922316 3.573651 3.199569 15 H 4.036784 5.000223 4.165684 3.479504 2.457116 16 H 3.448764 4.165493 4.023996 2.777295 2.392468 6 7 8 9 10 6 H 0.000000 7 H 2.437209 0.000000 8 H 3.056416 1.801470 0.000000 9 C 3.199668 4.036784 3.448763 0.000000 10 H 4.043067 5.000224 4.165494 1.076003 0.000000 11 H 2.922312 4.165684 4.023995 1.074252 1.801452 12 C 3.573649 3.479505 2.777296 1.389305 2.130190 13 C 3.199566 2.457115 2.392469 2.412720 3.378714 14 H 4.423694 4.042884 2.922037 2.121161 2.437216 15 H 4.042882 2.631584 2.545279 3.378732 4.251629 16 H 2.922034 2.545277 3.106692 2.706362 3.757469 11 12 13 14 15 11 H 0.000000 12 C 2.127503 0.000000 13 C 2.706389 1.389286 0.000000 14 H 3.056424 1.075861 2.121130 0.000000 15 H 3.757496 2.130198 1.076001 2.437209 0.000000 16 H 2.557470 2.127495 1.074243 3.056416 1.801469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977222 1.206371 0.256653 2 1 0 -1.300755 2.125796 -0.199160 3 1 0 -0.823216 1.278792 1.317339 4 6 0 -1.412412 -0.000020 -0.277577 5 6 0 -0.977206 -1.206348 0.256726 6 1 0 -1.804139 -0.000069 -1.279588 7 1 0 -1.300655 -2.125833 -0.199023 8 1 0 -0.823032 -1.278675 1.317386 9 6 0 0.977224 1.206369 -0.256652 10 1 0 1.300761 2.125794 0.199160 11 1 0 0.823216 1.278791 -1.317338 12 6 0 1.412413 -0.000023 0.277576 13 6 0 0.977203 -1.206351 -0.256726 14 1 0 1.804142 -0.000073 1.279587 15 1 0 1.300651 -2.125835 0.199023 16 1 0 0.823029 -1.278679 -1.317385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895894 4.0334896 2.4711709 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 231.7452918959 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554473123 A.U. after 12 cycles NFock= 12 Conv=0.90D-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=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D-01 1.51D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D-02 4.53D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 8.93D-05 1.66D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.59D-07 8.07D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D-10 1.66D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.64D-14 5.18D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 -- -10.18065 -10.18065 -10.18064 -10.18064 -10.16429 Alpha occ. eigenvalues -- -10.16429 -0.80942 -0.75410 -0.69867 -0.63361 Alpha occ. eigenvalues -- -0.55682 -0.54557 -0.47456 -0.45426 -0.43563 Alpha occ. eigenvalues -- -0.40541 -0.37429 -0.36275 -0.35920 -0.35150 Alpha occ. eigenvalues -- -0.33790 -0.25140 -0.19864 Alpha virt. eigenvalues -- 0.00319 0.05032 0.11102 0.11483 0.13346 Alpha virt. eigenvalues -- 0.14412 0.15291 0.15854 0.19327 0.19529 Alpha virt. eigenvalues -- 0.20366 0.20549 0.22951 0.31510 0.32008 Alpha virt. eigenvalues -- 0.36217 0.36527 0.50416 0.50724 0.51349 Alpha virt. eigenvalues -- 0.52530 0.57456 0.57515 0.60771 0.63211 Alpha virt. eigenvalues -- 0.63417 0.65707 0.67287 0.73326 0.75330 Alpha virt. eigenvalues -- 0.80027 0.81749 0.82570 0.85335 0.87111 Alpha virt. eigenvalues -- 0.87614 0.88492 0.91305 0.95034 0.95382 Alpha virt. eigenvalues -- 0.96016 0.97166 0.99105 1.07676 1.17188 Alpha virt. eigenvalues -- 1.18946 1.22737 1.23553 1.38008 1.39785 Alpha virt. eigenvalues -- 1.41914 1.54310 1.56237 1.56300 1.73323 Alpha virt. eigenvalues -- 1.74424 1.74791 1.79717 1.81753 1.90168 Alpha virt. eigenvalues -- 1.99368 2.02579 2.04819 2.07404 2.08751 Alpha virt. eigenvalues -- 2.10230 2.24486 2.27046 2.27315 2.27741 Alpha virt. eigenvalues -- 2.30172 2.30981 2.33064 2.50906 2.54261 Alpha virt. eigenvalues -- 2.60280 2.60511 2.77883 2.81345 2.86812 Alpha virt. eigenvalues -- 2.89768 4.17395 4.27044 4.28231 4.41839 Alpha virt. eigenvalues -- 4.42264 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088262 0.362200 0.377029 0.566687 -0.046245 -0.054916 2 H 0.362200 0.574626 -0.042454 -0.028261 0.005822 -0.007563 3 H 0.377029 -0.042454 0.571781 -0.033445 -0.009261 0.005998 4 C 0.566687 -0.028261 -0.033445 4.786222 0.566716 0.379939 5 C -0.046245 0.005822 -0.009261 0.566716 5.088278 -0.054917 6 H -0.054916 -0.007563 0.005998 0.379939 -0.054917 0.617857 7 H 0.005822 -0.000231 -0.000096 -0.028260 0.362200 -0.007563 8 H -0.009260 -0.000096 0.005312 -0.033446 0.377031 0.005998 9 C 0.137322 -0.008700 -0.020606 -0.038309 -0.023382 -0.001117 10 H -0.008700 -0.000770 -0.002028 0.001938 0.000595 -0.000045 11 H -0.020606 -0.002028 0.002256 -0.006972 -0.000202 0.001549 12 C -0.038309 0.001938 -0.006972 -0.052455 -0.038313 -0.000375 13 C -0.023382 0.000595 -0.000202 -0.038313 0.137286 -0.001119 14 H -0.001117 -0.000045 0.001549 -0.000375 -0.001119 0.000027 15 H 0.000595 -0.000002 -0.000044 0.001938 -0.008700 -0.000045 16 H -0.000202 -0.000044 0.000080 -0.006974 -0.020609 0.001550 7 8 9 10 11 12 1 C 0.005822 -0.009260 0.137322 -0.008700 -0.020606 -0.038309 2 H -0.000231 -0.000096 -0.008700 -0.000770 -0.002028 0.001938 3 H -0.000096 0.005312 -0.020606 -0.002028 0.002256 -0.006972 4 C -0.028260 -0.033446 -0.038309 0.001938 -0.006972 -0.052455 5 C 0.362200 0.377031 -0.023382 0.000595 -0.000202 -0.038313 6 H -0.007563 0.005998 -0.001117 -0.000045 0.001549 -0.000375 7 H 0.574621 -0.042452 0.000595 -0.000002 -0.000044 0.001938 8 H -0.042452 0.571778 -0.000202 -0.000044 0.000080 -0.006974 9 C 0.000595 -0.000202 5.088262 0.362200 0.377029 0.566688 10 H -0.000002 -0.000044 0.362200 0.574626 -0.042454 -0.028261 11 H -0.000044 0.000080 0.377029 -0.042454 0.571781 -0.033445 12 C 0.001938 -0.006974 0.566688 -0.028261 -0.033445 4.786222 13 C -0.008700 -0.020609 -0.046245 0.005822 -0.009261 0.566716 14 H -0.000045 0.001550 -0.054916 -0.007563 0.005998 0.379939 15 H -0.000771 -0.002028 0.005822 -0.000231 -0.000096 -0.028260 16 H -0.002028 0.002257 -0.009260 -0.000096 0.005312 -0.033446 13 14 15 16 1 C -0.023382 -0.001117 0.000595 -0.000202 2 H 0.000595 -0.000045 -0.000002 -0.000044 3 H -0.000202 0.001549 -0.000044 0.000080 4 C -0.038313 -0.000375 0.001938 -0.006974 5 C 0.137286 -0.001119 -0.008700 -0.020609 6 H -0.001119 0.000027 -0.000045 0.001550 7 H -0.008700 -0.000045 -0.000771 -0.002028 8 H -0.020609 0.001550 -0.002028 0.002257 9 C -0.046245 -0.054916 0.005822 -0.009260 10 H 0.005822 -0.007563 -0.000231 -0.000096 11 H -0.009261 0.005998 -0.000096 0.005312 12 C 0.566716 0.379939 -0.028260 -0.033446 13 C 5.088279 -0.054917 0.362200 0.377031 14 H -0.054917 0.617857 -0.007563 0.005998 15 H 0.362200 -0.007563 0.574621 -0.042452 16 H 0.377031 0.005998 -0.042452 0.571778 Mulliken charges: 1 1 C -0.335179 2 H 0.145014 3 H 0.151105 4 C -0.036629 5 C -0.335180 6 H 0.114743 7 H 0.145018 8 H 0.151108 9 C -0.335179 10 H 0.145014 11 H 0.151105 12 C -0.036628 13 C -0.335180 14 H 0.114743 15 H 0.145018 16 H 0.151108 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039061 4 C 0.078115 5 C -0.039054 9 C -0.039061 12 C 0.078114 13 C -0.039054 APT charges: 1 1 C -0.870134 2 H 0.496846 3 H 0.367352 4 C -0.409760 5 C -0.870049 6 H 0.421602 7 H 0.496835 8 H 0.367308 9 C -0.870135 10 H 0.496847 11 H 0.367352 12 C -0.409760 13 C -0.870049 14 H 0.421602 15 H 0.496835 16 H 0.367308 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005936 4 C 0.011842 5 C -0.005905 9 C -0.005936 12 C 0.011842 13 C -0.005905 Electronic spatial extent (au): = 567.6670 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2026 YY= -35.4616 ZZ= -36.1371 XY= 0.0000 XZ= 1.7053 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2688 YY= 2.4722 ZZ= 1.7967 XY= 0.0000 XZ= 1.7053 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0014 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0007 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7593 YYYY= -312.5119 ZZZZ= -90.7456 XXXY= 0.0001 XXXZ= 10.3602 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.5127 ZZZY= 0.0000 XXYY= -110.9569 XXZZ= -72.9771 YYZZ= -69.1477 XXYZ= 0.0000 YYXZ= 3.5261 ZZXY= 0.0000 N-N= 2.317452918959D+02 E-N=-1.005885309581D+03 KE= 2.325119768692D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.956 0.000 121.009 11.592 0.000 77.544 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 0.005848510 0.002107227 -0.004193944 2 1 -0.003750364 0.008004616 -0.002747562 3 1 0.000710259 0.001026675 0.009235011 4 6 -0.009041807 0.000003817 0.004129021 5 6 0.005845024 -0.002110619 -0.004193895 6 1 -0.002577543 0.000000954 -0.009830071 7 1 -0.003754706 -0.008004653 -0.002744779 8 1 0.000705247 -0.001028020 0.009240160 9 6 -0.005848516 0.002107607 0.004193394 10 1 0.003750269 0.008004491 0.002747598 11 1 -0.000710211 0.001026642 -0.009234788 12 6 0.009041622 0.000002752 -0.004128564 13 6 -0.005844533 -0.002109357 0.004194669 14 1 0.002577379 0.000000883 0.009829568 15 1 0.003754769 -0.008005000 0.002745000 16 1 -0.000705399 -0.001028013 -0.009240820 ------------------------------------------------------------------- Cartesian Forces: Max 0.009830071 RMS 0.005242798 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012595656 RMS 0.004209173 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 --- -0.03856 0.00489 0.00820 0.00997 0.01195 Eigenvalues --- 0.01535 0.02506 0.02619 0.03857 0.03977 Eigenvalues --- 0.04158 0.04303 0.05333 0.05407 0.05421 Eigenvalues --- 0.05606 0.05683 0.05844 0.06155 0.06827 Eigenvalues --- 0.06982 0.07273 0.08285 0.10896 0.11939 Eigenvalues --- 0.13779 0.14641 0.15268 0.37520 0.37935 Eigenvalues --- 0.38058 0.38166 0.38194 0.38306 0.38313 Eigenvalues --- 0.38599 0.38670 0.38732 0.38939 0.45581 Eigenvalues --- 0.49267 0.51975 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D38 D1 1 -0.56471 0.56463 0.11320 0.11320 0.11318 D33 D19 D41 D2 D34 1 0.11318 0.11031 0.11031 0.11029 0.11029 RFO step: Lambda0=6.521450983D-10 Lambda=-4.48449303D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01613823 RMS(Int)= 0.00046173 Iteration 2 RMS(Cart)= 0.00033708 RMS(Int)= 0.00027863 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.00914 0.00000 0.02413 0.02413 2.05748 R2 2.03004 0.00928 0.00000 0.02475 0.02475 2.05480 R3 2.62541 0.01259 0.00000 0.02832 0.02832 2.65372 R4 3.81862 0.00276 0.00000 -0.04544 -0.04544 3.77319 R5 2.62537 0.01260 0.00000 0.02835 0.02835 2.65372 R6 2.03308 0.01010 0.00000 0.02607 0.02607 2.05916 R7 2.03335 0.00914 0.00000 0.02413 0.02413 2.05748 R8 2.03003 0.00929 0.00000 0.02477 0.02477 2.05480 R9 3.81863 0.00277 0.00000 -0.04545 -0.04545 3.77317 R10 2.03335 0.00914 0.00000 0.02413 0.02413 2.05748 R11 2.03004 0.00928 0.00000 0.02475 0.02475 2.05480 R12 2.62541 0.01259 0.00000 0.02832 0.02832 2.65372 R13 2.62537 0.01259 0.00000 0.02835 0.02835 2.65372 R14 2.03308 0.01010 0.00000 0.02607 0.02607 2.05916 R15 2.03335 0.00914 0.00000 0.02414 0.02414 2.05748 R16 2.03003 0.00929 0.00000 0.02477 0.02477 2.05479 A1 1.98643 -0.00040 0.00000 -0.01475 -0.01529 1.97114 A2 2.07705 0.00003 0.00000 -0.00691 -0.00761 2.06943 A3 1.75505 0.00087 0.00000 0.02450 0.02448 1.77953 A4 2.07501 -0.00031 0.00000 -0.01081 -0.01134 2.06367 A5 1.68319 -0.00028 0.00000 0.01169 0.01182 1.69501 A6 1.77756 0.00060 0.00000 0.02125 0.02125 1.79881 A7 2.10363 0.00014 0.00000 -0.00475 -0.00540 2.09823 A8 2.06261 -0.00024 0.00000 -0.00619 -0.00656 2.05605 A9 2.06259 -0.00023 0.00000 -0.00616 -0.00654 2.05605 A10 2.07709 0.00003 0.00000 -0.00694 -0.00765 2.06944 A11 2.07504 -0.00031 0.00000 -0.01084 -0.01137 2.06367 A12 1.77752 0.00059 0.00000 0.02127 0.02127 1.79879 A13 1.98647 -0.00041 0.00000 -0.01478 -0.01533 1.97114 A14 1.75495 0.00087 0.00000 0.02459 0.02457 1.77952 A15 1.68310 -0.00027 0.00000 0.01178 0.01191 1.69502 A16 1.75505 0.00087 0.00000 0.02450 0.02448 1.77953 A17 1.68318 -0.00028 0.00000 0.01169 0.01182 1.69501 A18 1.77756 0.00060 0.00000 0.02125 0.02125 1.79881 A19 1.98643 -0.00040 0.00000 -0.01475 -0.01529 1.97114 A20 2.07705 0.00003 0.00000 -0.00691 -0.00761 2.06944 A21 2.07501 -0.00031 0.00000 -0.01081 -0.01134 2.06367 A22 2.10363 0.00014 0.00000 -0.00475 -0.00540 2.09823 A23 2.06261 -0.00024 0.00000 -0.00618 -0.00656 2.05605 A24 2.06259 -0.00023 0.00000 -0.00616 -0.00654 2.05605 A25 1.77752 0.00059 0.00000 0.02127 0.02127 1.79879 A26 1.75495 0.00087 0.00000 0.02459 0.02457 1.77952 A27 1.68310 -0.00027 0.00000 0.01178 0.01191 1.69502 A28 2.07709 0.00003 0.00000 -0.00694 -0.00765 2.06944 A29 2.07504 -0.00031 0.00000 -0.01084 -0.01137 2.06367 A30 1.98647 -0.00041 0.00000 -0.01478 -0.01533 1.97114 D1 3.10225 0.00023 0.00000 0.00140 0.00126 3.10350 D2 0.31507 0.00130 0.00000 0.05639 0.05618 0.37124 D3 -0.62521 -0.00116 0.00000 -0.06296 -0.06271 -0.68792 D4 2.87080 -0.00009 0.00000 -0.00797 -0.00779 2.86301 D5 1.19478 -0.00123 0.00000 -0.03959 -0.03955 1.15523 D6 -1.59240 -0.00016 0.00000 0.01541 0.01537 -1.57703 D7 1.03445 -0.00050 0.00000 -0.00651 -0.00672 1.02773 D8 -0.98567 -0.00019 0.00000 0.00050 0.00042 -0.98525 D9 -3.10384 0.00007 0.00000 0.00269 0.00272 -3.10112 D10 -0.98568 -0.00019 0.00000 0.00050 0.00042 -0.98525 D11 -3.00580 0.00012 0.00000 0.00751 0.00756 -2.99824 D12 1.15922 0.00038 0.00000 0.00970 0.00986 1.16908 D13 -3.10384 0.00007 0.00000 0.00269 0.00272 -3.10112 D14 1.15922 0.00038 0.00000 0.00970 0.00986 1.16908 D15 -0.95895 0.00064 0.00000 0.01189 0.01216 -0.94679 D16 -3.10219 -0.00023 0.00000 -0.00148 -0.00134 -3.10353 D17 0.62503 0.00117 0.00000 0.06310 0.06285 0.68788 D18 -1.19485 0.00124 0.00000 0.03962 0.03958 -1.15527 D19 -0.31501 -0.00130 0.00000 -0.05647 -0.05626 -0.37127 D20 -2.87097 0.00009 0.00000 0.00810 0.00792 -2.86305 D21 1.59233 0.00016 0.00000 -0.01538 -0.01534 1.57699 D22 0.95912 -0.00064 0.00000 -0.01198 -0.01225 0.94687 D23 3.10401 -0.00007 0.00000 -0.00278 -0.00280 3.10121 D24 -1.15905 -0.00038 0.00000 -0.00978 -0.00994 -1.16899 D25 3.10401 -0.00007 0.00000 -0.00278 -0.00280 3.10121 D26 -1.03428 0.00050 0.00000 0.00642 0.00664 -1.02764 D27 0.98585 0.00019 0.00000 -0.00058 -0.00050 0.98535 D28 -1.15905 -0.00038 0.00000 -0.00978 -0.00994 -1.16899 D29 0.98585 0.00019 0.00000 -0.00058 -0.00050 0.98535 D30 3.00598 -0.00012 0.00000 -0.00759 -0.00764 2.99834 D31 1.19478 -0.00123 0.00000 -0.03958 -0.03955 1.15523 D32 -1.59240 -0.00016 0.00000 0.01541 0.01537 -1.57703 D33 3.10225 0.00023 0.00000 0.00139 0.00125 3.10350 D34 0.31507 0.00130 0.00000 0.05639 0.05617 0.37124 D35 -0.62521 -0.00116 0.00000 -0.06296 -0.06271 -0.68792 D36 2.87080 -0.00009 0.00000 -0.00797 -0.00779 2.86301 D37 -1.19485 0.00124 0.00000 0.03962 0.03958 -1.15527 D38 -3.10219 -0.00023 0.00000 -0.00148 -0.00134 -3.10353 D39 0.62503 0.00117 0.00000 0.06309 0.06284 0.68788 D40 1.59234 0.00016 0.00000 -0.01538 -0.01534 1.57699 D41 -0.31501 -0.00130 0.00000 -0.05647 -0.05626 -0.37127 D42 -2.87097 0.00009 0.00000 0.00810 0.00792 -2.86305 Item Value Threshold Converged? Maximum Force 0.012596 0.000450 NO RMS Force 0.004209 0.000300 NO Maximum Displacement 0.036437 0.001800 NO RMS Displacement 0.015997 0.001200 NO Predicted change in Energy=-2.369964D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966558 1.217497 0.249906 2 1 0 -1.316047 2.145077 -0.200516 3 1 0 -0.827587 1.294768 1.325569 4 6 0 -1.429994 -0.000009 -0.274437 5 6 0 -0.966545 -1.217493 0.249943 6 1 0 -1.817974 -0.000028 -1.292685 7 1 0 -1.316037 -2.145096 -0.200428 8 1 0 -0.827540 -1.294711 1.325604 9 6 0 0.966558 1.217497 -0.249906 10 1 0 1.316048 2.145076 0.200516 11 1 0 0.827588 1.294768 -1.325569 12 6 0 1.429995 -0.000010 0.274437 13 6 0 0.966545 -1.217493 -0.249943 14 1 0 1.817974 -0.000028 1.292685 15 1 0 1.316037 -2.145096 0.200428 16 1 0 0.827540 -1.294712 -1.325604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088773 0.000000 3 H 1.087352 1.813987 0.000000 4 C 1.404290 2.149382 2.144613 0.000000 5 C 2.434989 3.410562 2.736373 1.404288 0.000000 6 H 2.141696 2.458910 3.084253 1.089658 2.141694 7 H 3.410567 4.290172 3.794722 2.149386 1.088773 8 H 2.736355 3.794709 2.589480 2.144606 1.087351 9 C 1.996684 2.464372 2.388943 2.688194 3.148954 10 H 2.464372 2.662470 2.565919 3.516777 4.064424 11 H 2.388943 2.565918 3.125401 2.806778 3.465920 12 C 2.688194 3.516777 2.806778 2.912182 2.688172 13 C 3.148954 4.064424 3.465920 2.688172 1.996678 14 H 3.213001 4.080835 2.945603 3.606269 3.212955 15 H 4.064445 5.049178 4.206392 3.516757 2.464362 16 H 3.465863 4.206296 4.058764 2.806718 2.388943 6 7 8 9 10 6 H 0.000000 7 H 2.458919 0.000000 8 H 3.084250 1.813989 0.000000 9 C 3.213000 4.064445 3.465863 0.000000 10 H 4.080835 5.049178 4.206296 1.088773 0.000000 11 H 2.945603 4.206392 4.058764 1.087352 1.813987 12 C 3.606268 3.516757 2.806718 1.404290 2.149382 13 C 3.212954 2.464362 2.388943 2.434990 3.410562 14 H 4.461418 4.080775 2.945511 2.141696 2.458910 15 H 4.080775 2.662423 2.565949 3.410567 4.290172 16 H 2.945510 2.565949 3.125410 2.736356 3.794710 11 12 13 14 15 11 H 0.000000 12 C 2.144613 0.000000 13 C 2.736373 1.404288 0.000000 14 H 3.084252 1.089659 2.141694 0.000000 15 H 3.794722 2.149386 1.088773 2.458919 0.000000 16 H 2.589480 2.144606 1.087351 3.084250 1.813989 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965156 1.217498 0.255267 2 1 0 -1.317140 2.145077 -0.193209 3 1 0 -0.820218 1.294769 1.330141 4 6 0 -1.431496 -0.000009 -0.266497 5 6 0 -0.965143 -1.217492 0.255303 6 1 0 -1.825120 -0.000027 -1.282575 7 1 0 -1.317129 -2.145095 -0.193121 8 1 0 -0.820170 -1.294710 1.330176 9 6 0 0.965156 1.217498 -0.255267 10 1 0 1.317140 2.145078 0.193209 11 1 0 0.820218 1.294769 -1.330141 12 6 0 1.431496 -0.000008 0.266497 13 6 0 0.965143 -1.217492 -0.255303 14 1 0 1.825121 -0.000027 1.282575 15 1 0 1.317129 -2.145095 0.193121 16 1 0 0.820170 -1.294711 -1.330176 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5175333 4.0190998 2.4439370 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 230.2053875435 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: "\\ic.ac.uk\homes\kk2311\Desktop\6-31G\KK_chair_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 -0.002878 -0.000001 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556905224 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 0.001309103 0.000202756 -0.000737678 2 1 -0.000281265 0.000419387 -0.000026465 3 1 -0.000136009 0.000154020 0.000507606 4 6 -0.001425597 0.000001335 0.000800542 5 6 0.001309698 -0.000203426 -0.000737971 6 1 0.000123417 0.000000055 -0.000603209 7 1 -0.000281599 -0.000419288 -0.000026713 8 1 -0.000136349 -0.000154838 0.000508121 9 6 -0.001309159 0.000202851 0.000737570 10 1 0.000281264 0.000419376 0.000026487 11 1 0.000136018 0.000154008 -0.000507581 12 6 0.001425671 0.000001245 -0.000800465 13 6 -0.001309730 -0.000203394 0.000737990 14 1 -0.000123424 0.000000056 0.000603199 15 1 0.000281618 -0.000419315 0.000026737 16 1 0.000136344 -0.000154828 -0.000508171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001425671 RMS 0.000604321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000852794 RMS 0.000268337 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 --- -0.03855 0.00489 0.00870 0.01045 0.01195 Eigenvalues --- 0.01538 0.02505 0.02618 0.03855 0.03976 Eigenvalues --- 0.04155 0.04307 0.05332 0.05405 0.05425 Eigenvalues --- 0.05603 0.05681 0.05842 0.06158 0.06822 Eigenvalues --- 0.06979 0.07271 0.08306 0.10888 0.11919 Eigenvalues --- 0.13765 0.14641 0.15257 0.37517 0.37935 Eigenvalues --- 0.37977 0.38166 0.38194 0.38297 0.38313 Eigenvalues --- 0.38518 0.38599 0.38670 0.38938 0.45578 Eigenvalues --- 0.49266 0.51549 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D38 D1 1 0.56633 -0.56625 -0.11120 -0.11120 -0.11118 D33 D19 D41 D2 D34 1 -0.11118 -0.10801 -0.10801 -0.10799 -0.10799 RFO step: Lambda0=1.013005652D-12 Lambda=-1.32370797D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00572116 RMS(Int)= 0.00006898 Iteration 2 RMS(Cart)= 0.00004973 RMS(Int)= 0.00004954 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R2 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R3 2.65372 0.00085 0.00000 0.00502 0.00502 2.65875 R4 3.77319 -0.00027 0.00000 -0.04555 -0.04555 3.72764 R5 2.65372 0.00085 0.00000 0.00503 0.00503 2.65875 R6 2.05916 0.00052 0.00000 0.00177 0.00177 2.06093 R7 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R8 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R9 3.77317 -0.00027 0.00000 -0.04554 -0.04554 3.72764 R10 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R11 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R12 2.65372 0.00085 0.00000 0.00502 0.00502 2.65875 R13 2.65372 0.00085 0.00000 0.00503 0.00503 2.65875 R14 2.05916 0.00052 0.00000 0.00177 0.00177 2.06093 R15 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R16 2.05479 0.00049 0.00000 0.00223 0.00223 2.05703 A1 1.97114 -0.00009 0.00000 -0.00641 -0.00651 1.96463 A2 2.06943 0.00002 0.00000 -0.00449 -0.00457 2.06486 A3 1.77953 0.00009 0.00000 0.00648 0.00648 1.78601 A4 2.06367 -0.00007 0.00000 -0.00407 -0.00420 2.05947 A5 1.69501 0.00005 0.00000 0.00914 0.00915 1.70416 A6 1.79881 0.00008 0.00000 0.00853 0.00855 1.80736 A7 2.09823 0.00004 0.00000 -0.00392 -0.00405 2.09418 A8 2.05605 -0.00006 0.00000 -0.00238 -0.00245 2.05360 A9 2.05605 -0.00006 0.00000 -0.00238 -0.00245 2.05360 A10 2.06944 0.00002 0.00000 -0.00450 -0.00458 2.06486 A11 2.06367 -0.00007 0.00000 -0.00407 -0.00420 2.05947 A12 1.79879 0.00008 0.00000 0.00854 0.00856 1.80735 A13 1.97114 -0.00009 0.00000 -0.00641 -0.00651 1.96463 A14 1.77952 0.00009 0.00000 0.00648 0.00649 1.78601 A15 1.69502 0.00005 0.00000 0.00914 0.00915 1.70417 A16 1.77953 0.00009 0.00000 0.00648 0.00648 1.78601 A17 1.69501 0.00005 0.00000 0.00914 0.00915 1.70416 A18 1.79881 0.00008 0.00000 0.00853 0.00855 1.80736 A19 1.97114 -0.00009 0.00000 -0.00641 -0.00651 1.96463 A20 2.06944 0.00002 0.00000 -0.00449 -0.00457 2.06486 A21 2.06367 -0.00007 0.00000 -0.00407 -0.00420 2.05947 A22 2.09823 0.00004 0.00000 -0.00392 -0.00405 2.09418 A23 2.05605 -0.00006 0.00000 -0.00238 -0.00245 2.05360 A24 2.05605 -0.00006 0.00000 -0.00238 -0.00245 2.05360 A25 1.79879 0.00008 0.00000 0.00854 0.00856 1.80735 A26 1.77952 0.00009 0.00000 0.00648 0.00649 1.78601 A27 1.69502 0.00005 0.00000 0.00914 0.00915 1.70417 A28 2.06944 0.00002 0.00000 -0.00450 -0.00458 2.06486 A29 2.06367 -0.00007 0.00000 -0.00407 -0.00420 2.05947 A30 1.97114 -0.00009 0.00000 -0.00641 -0.00651 1.96463 D1 3.10350 -0.00001 0.00000 -0.00343 -0.00345 3.10006 D2 0.37124 0.00025 0.00000 0.02033 0.02029 0.39154 D3 -0.68792 -0.00027 0.00000 -0.02978 -0.02973 -0.71765 D4 2.86301 -0.00002 0.00000 -0.00602 -0.00599 2.85701 D5 1.15523 -0.00019 0.00000 -0.01509 -0.01507 1.14016 D6 -1.57703 0.00007 0.00000 0.00867 0.00867 -1.56836 D7 1.02773 -0.00006 0.00000 0.00086 0.00085 1.02858 D8 -0.98525 -0.00001 0.00000 0.00336 0.00337 -0.98189 D9 -3.10112 0.00003 0.00000 0.00208 0.00208 -3.09904 D10 -0.98525 -0.00001 0.00000 0.00336 0.00337 -0.98189 D11 -2.99824 0.00005 0.00000 0.00586 0.00589 -2.99235 D12 1.16908 0.00008 0.00000 0.00458 0.00460 1.17368 D13 -3.10112 0.00003 0.00000 0.00208 0.00208 -3.09904 D14 1.16908 0.00008 0.00000 0.00458 0.00460 1.17368 D15 -0.94679 0.00012 0.00000 0.00330 0.00332 -0.94347 D16 -3.10353 0.00001 0.00000 0.00344 0.00346 -3.10007 D17 0.68788 0.00027 0.00000 0.02981 0.02977 0.71764 D18 -1.15527 0.00019 0.00000 0.01512 0.01510 -1.14017 D19 -0.37127 -0.00025 0.00000 -0.02031 -0.02028 -0.39154 D20 -2.86305 0.00002 0.00000 0.00606 0.00603 -2.85702 D21 1.57699 -0.00007 0.00000 -0.00864 -0.00864 1.56835 D22 0.94687 -0.00012 0.00000 -0.00337 -0.00338 0.94348 D23 3.10121 -0.00003 0.00000 -0.00215 -0.00215 3.09905 D24 -1.16899 -0.00008 0.00000 -0.00465 -0.00468 -1.17367 D25 3.10121 -0.00003 0.00000 -0.00215 -0.00215 3.09905 D26 -1.02764 0.00006 0.00000 -0.00093 -0.00092 -1.02856 D27 0.98535 0.00001 0.00000 -0.00344 -0.00344 0.98190 D28 -1.16899 -0.00008 0.00000 -0.00465 -0.00468 -1.17367 D29 0.98535 0.00001 0.00000 -0.00344 -0.00344 0.98190 D30 2.99834 -0.00005 0.00000 -0.00594 -0.00597 2.99237 D31 1.15523 -0.00019 0.00000 -0.01509 -0.01507 1.14016 D32 -1.57703 0.00007 0.00000 0.00867 0.00867 -1.56836 D33 3.10350 -0.00001 0.00000 -0.00343 -0.00345 3.10006 D34 0.37124 0.00025 0.00000 0.02033 0.02029 0.39154 D35 -0.68792 -0.00027 0.00000 -0.02978 -0.02973 -0.71765 D36 2.86301 -0.00002 0.00000 -0.00602 -0.00599 2.85701 D37 -1.15527 0.00019 0.00000 0.01512 0.01510 -1.14017 D38 -3.10353 0.00001 0.00000 0.00344 0.00346 -3.10006 D39 0.68788 0.00027 0.00000 0.02981 0.02977 0.71764 D40 1.57699 -0.00007 0.00000 -0.00864 -0.00864 1.56835 D41 -0.37127 -0.00025 0.00000 -0.02031 -0.02028 -0.39154 D42 -2.86305 0.00002 0.00000 0.00606 0.00603 -2.85702 Item Value Threshold Converged? Maximum Force 0.000853 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.022190 0.001800 NO RMS Displacement 0.005714 0.001200 NO Predicted change in Energy=-6.701098D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954815 1.218378 0.247180 2 1 0 -1.311387 2.145359 -0.201524 3 1 0 -0.825312 1.298810 1.324984 4 6 0 -1.429796 -0.000001 -0.271903 5 6 0 -0.954812 -1.218377 0.247188 6 1 0 -1.814218 -0.000005 -1.292501 7 1 0 -1.311388 -2.145361 -0.201504 8 1 0 -0.825303 -1.298798 1.324992 9 6 0 0.954815 1.218378 -0.247180 10 1 0 1.311388 2.145358 0.201524 11 1 0 0.825312 1.298810 -1.324984 12 6 0 1.429797 -0.000001 0.271903 13 6 0 0.954812 -1.218377 -0.247188 14 1 0 1.814219 -0.000005 1.292501 15 1 0 1.311388 -2.145362 0.201505 16 1 0 0.825303 -1.298798 -1.324992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089849 0.000000 3 H 1.088532 1.811944 0.000000 4 C 1.406948 2.149777 2.145312 0.000000 5 C 2.436756 3.412214 2.741286 1.406949 0.000000 6 H 2.143280 2.458792 3.084816 1.090596 2.143281 7 H 3.412215 4.290720 3.798520 2.149778 1.089849 8 H 2.741282 3.798519 2.597608 2.145311 1.088532 9 C 1.972582 2.448888 2.376346 2.677953 3.135100 10 H 2.448888 2.653563 2.558182 3.512946 4.056164 11 H 2.376347 2.558182 3.122001 2.807384 3.460751 12 C 2.677953 3.512947 2.807384 2.910842 2.677949 13 C 3.135100 4.056164 3.460751 2.677949 1.972580 14 H 3.200735 4.074814 2.941955 3.601527 3.200725 15 H 4.056169 5.044964 4.205950 3.512944 2.448887 16 H 3.460740 4.205930 4.061339 2.807373 2.376347 6 7 8 9 10 6 H 0.000000 7 H 2.458794 0.000000 8 H 3.084816 1.811944 0.000000 9 C 3.200735 4.056169 3.460740 0.000000 10 H 4.074814 5.044964 4.205929 1.089849 0.000000 11 H 2.941955 4.205950 4.061339 1.088532 1.811944 12 C 3.601527 3.512944 2.807373 1.406949 2.149777 13 C 3.200725 2.448887 2.376347 2.436756 3.412214 14 H 4.455086 4.074804 2.941937 2.143280 2.458792 15 H 4.074803 2.653558 2.558191 3.412215 4.290720 16 H 2.941937 2.558191 3.122004 2.741283 3.798519 11 12 13 14 15 11 H 0.000000 12 C 2.145312 0.000000 13 C 2.741286 1.406949 0.000000 14 H 3.084816 1.090596 2.143281 0.000000 15 H 3.798521 2.149778 1.089849 2.458794 0.000000 16 H 2.597609 2.145311 1.088532 3.084816 1.811944 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952932 1.218378 0.254347 2 1 0 -1.312865 2.145358 -0.191665 3 1 0 -0.815334 1.298810 1.331147 4 6 0 -1.431799 -0.000002 -0.261154 5 6 0 -0.952928 -1.218378 0.254354 6 1 0 -1.823878 -0.000006 -1.278834 7 1 0 -1.312864 -2.145362 -0.191646 8 1 0 -0.815324 -1.298798 1.331155 9 6 0 0.952931 1.218379 -0.254347 10 1 0 1.312864 2.145359 0.191666 11 1 0 0.815334 1.298811 -1.331147 12 6 0 1.431799 -0.000001 0.261153 13 6 0 0.952928 -1.218377 -0.254354 14 1 0 1.823878 -0.000005 1.278834 15 1 0 1.312865 -2.145361 0.191647 16 1 0 0.815325 -1.298798 -1.331155 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155600 4.0608312 2.4562920 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 230.5410200783 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: "\\ic.ac.uk\homes\kk2311\Desktop\6-31G\KK_chair_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001254 0.000000 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556981104 A.U. after 10 cycles NFock= 10 Conv=0.75D-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 0.000193312 0.000158962 -0.000018155 2 1 0.000004444 -0.000019463 0.000028870 3 1 -0.000030709 0.000027946 -0.000018559 4 6 -0.000188801 0.000000034 -0.000058078 5 6 0.000193601 -0.000158844 -0.000018269 6 1 0.000060168 -0.000000011 0.000033163 7 1 0.000004495 0.000019465 0.000028764 8 1 -0.000030780 -0.000028089 -0.000018566 9 6 -0.000193308 0.000158962 0.000018154 10 1 -0.000004443 -0.000019462 -0.000028870 11 1 0.000030708 0.000027946 0.000018557 12 6 0.000188798 0.000000043 0.000058076 13 6 -0.000193600 -0.000158854 0.000018261 14 1 -0.000060167 -0.000000011 -0.000033154 15 1 -0.000004496 0.000019466 -0.000028767 16 1 0.000030777 -0.000028089 0.000018573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193601 RMS 0.000085723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170824 RMS 0.000043392 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 --- -0.03854 0.00489 0.00778 0.01001 0.01195 Eigenvalues --- 0.01536 0.02505 0.02618 0.03853 0.03974 Eigenvalues --- 0.04153 0.04304 0.05331 0.05402 0.05426 Eigenvalues --- 0.05599 0.05679 0.05841 0.06159 0.06818 Eigenvalues --- 0.06976 0.07269 0.08307 0.10879 0.11897 Eigenvalues --- 0.13751 0.14632 0.15245 0.37514 0.37935 Eigenvalues --- 0.37977 0.38166 0.38194 0.38297 0.38312 Eigenvalues --- 0.38522 0.38599 0.38670 0.38938 0.45575 Eigenvalues --- 0.49266 0.51421 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D38 D1 1 -0.56667 0.56662 0.11051 0.11051 0.11049 D33 D19 D41 D2 D34 1 0.11049 0.10717 0.10717 0.10714 0.10714 RFO step: Lambda0=1.029249602D-12 Lambda=-3.94553571D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00132131 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R2 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R3 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R4 3.72764 -0.00010 0.00000 -0.00952 -0.00952 3.71812 R5 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R6 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R7 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R8 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R9 3.72764 -0.00010 0.00000 -0.00951 -0.00951 3.71812 R10 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R11 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R12 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R13 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R14 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R15 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R16 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 A1 1.96463 -0.00002 0.00000 -0.00123 -0.00123 1.96340 A2 2.06486 0.00002 0.00000 -0.00094 -0.00095 2.06392 A3 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A4 2.05947 -0.00001 0.00000 -0.00060 -0.00060 2.05887 A5 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A6 1.80736 -0.00001 0.00000 0.00140 0.00140 1.80876 A7 2.09418 0.00003 0.00000 -0.00061 -0.00061 2.09357 A8 2.05360 -0.00002 0.00000 -0.00047 -0.00047 2.05313 A9 2.05360 -0.00002 0.00000 -0.00047 -0.00047 2.05313 A10 2.06486 0.00002 0.00000 -0.00094 -0.00095 2.06392 A11 2.05947 -0.00001 0.00000 -0.00060 -0.00060 2.05887 A12 1.80735 -0.00001 0.00000 0.00140 0.00140 1.80876 A13 1.96463 -0.00002 0.00000 -0.00123 -0.00123 1.96340 A14 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A15 1.70417 0.00002 0.00000 0.00190 0.00190 1.70606 A16 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A17 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A18 1.80736 -0.00001 0.00000 0.00140 0.00140 1.80876 A19 1.96463 -0.00002 0.00000 -0.00123 -0.00123 1.96340 A20 2.06486 0.00002 0.00000 -0.00094 -0.00095 2.06392 A21 2.05947 -0.00001 0.00000 -0.00060 -0.00060 2.05887 A22 2.09418 0.00003 0.00000 -0.00061 -0.00061 2.09357 A23 2.05360 -0.00002 0.00000 -0.00047 -0.00048 2.05313 A24 2.05360 -0.00002 0.00000 -0.00047 -0.00047 2.05313 A25 1.80735 -0.00001 0.00000 0.00140 0.00140 1.80876 A26 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A27 1.70417 0.00002 0.00000 0.00190 0.00190 1.70606 A28 2.06486 0.00002 0.00000 -0.00094 -0.00095 2.06392 A29 2.05947 -0.00001 0.00000 -0.00060 -0.00060 2.05887 A30 1.96463 -0.00002 0.00000 -0.00123 -0.00123 1.96340 D1 3.10006 0.00000 0.00000 -0.00074 -0.00074 3.09932 D2 0.39154 0.00002 0.00000 0.00328 0.00327 0.39481 D3 -0.71765 -0.00002 0.00000 -0.00541 -0.00541 -0.72306 D4 2.85701 0.00000 0.00000 -0.00140 -0.00140 2.85561 D5 1.14016 0.00000 0.00000 -0.00250 -0.00250 1.13766 D6 -1.56836 0.00002 0.00000 0.00152 0.00152 -1.56685 D7 1.02858 -0.00001 0.00000 0.00065 0.00065 1.02923 D8 -0.98189 0.00000 0.00000 0.00111 0.00111 -0.98077 D9 -3.09904 0.00001 0.00000 0.00064 0.00064 -3.09840 D10 -0.98189 0.00000 0.00000 0.00111 0.00111 -0.98077 D11 -2.99235 0.00002 0.00000 0.00157 0.00157 -2.99078 D12 1.17368 0.00002 0.00000 0.00110 0.00110 1.17478 D13 -3.09904 0.00001 0.00000 0.00064 0.00064 -3.09840 D14 1.17368 0.00002 0.00000 0.00110 0.00110 1.17478 D15 -0.94347 0.00003 0.00000 0.00062 0.00062 -0.94284 D16 -3.10007 0.00000 0.00000 0.00075 0.00075 -3.09932 D17 0.71764 0.00002 0.00000 0.00542 0.00542 0.72306 D18 -1.14017 0.00000 0.00000 0.00251 0.00250 -1.13766 D19 -0.39154 -0.00002 0.00000 -0.00327 -0.00327 -0.39481 D20 -2.85702 0.00000 0.00000 0.00141 0.00141 -2.85561 D21 1.56835 -0.00002 0.00000 -0.00151 -0.00151 1.56685 D22 0.94348 -0.00003 0.00000 -0.00064 -0.00064 0.94284 D23 3.09905 -0.00001 0.00000 -0.00066 -0.00066 3.09840 D24 -1.17367 -0.00002 0.00000 -0.00112 -0.00112 -1.17478 D25 3.09905 -0.00001 0.00000 -0.00066 -0.00066 3.09840 D26 -1.02856 0.00001 0.00000 -0.00067 -0.00067 -1.02923 D27 0.98190 -0.00001 0.00000 -0.00113 -0.00113 0.98077 D28 -1.17367 -0.00002 0.00000 -0.00112 -0.00112 -1.17478 D29 0.98190 -0.00001 0.00000 -0.00113 -0.00113 0.98077 D30 2.99237 -0.00002 0.00000 -0.00159 -0.00159 2.99078 D31 1.14016 0.00000 0.00000 -0.00250 -0.00250 1.13766 D32 -1.56836 0.00002 0.00000 0.00152 0.00152 -1.56685 D33 3.10006 0.00000 0.00000 -0.00074 -0.00074 3.09932 D34 0.39154 0.00002 0.00000 0.00328 0.00327 0.39481 D35 -0.71765 -0.00002 0.00000 -0.00541 -0.00541 -0.72306 D36 2.85701 0.00000 0.00000 -0.00140 -0.00140 2.85561 D37 -1.14017 0.00000 0.00000 0.00251 0.00250 -1.13766 D38 -3.10006 0.00000 0.00000 0.00075 0.00075 -3.09932 D39 0.71764 0.00002 0.00000 0.00542 0.00542 0.72306 D40 1.56835 -0.00002 0.00000 -0.00151 -0.00151 1.56685 D41 -0.39154 -0.00002 0.00000 -0.00327 -0.00327 -0.39481 D42 -2.85702 0.00000 0.00000 0.00141 0.00141 -2.85561 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004695 0.001800 NO RMS Displacement 0.001321 0.001200 NO Predicted change in Energy=-1.972736D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952331 1.218636 0.246730 2 1 0 -1.310100 2.145266 -0.201826 3 1 0 -0.824683 1.299897 1.324754 4 6 0 -1.429301 0.000001 -0.271412 5 6 0 -0.952331 -1.218634 0.246730 6 1 0 -1.813105 0.000001 -1.292181 7 1 0 -1.310100 -2.145265 -0.201826 8 1 0 -0.824683 -1.299895 1.324754 9 6 0 0.952331 1.218635 -0.246730 10 1 0 1.310100 2.145266 0.201826 11 1 0 0.824683 1.299896 -1.324754 12 6 0 1.429302 0.000000 0.271412 13 6 0 0.952331 -1.218635 -0.246730 14 1 0 1.813105 0.000000 1.292181 15 1 0 1.310100 -2.145265 0.201826 16 1 0 0.824683 -1.299896 -1.324754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089883 0.000000 3 H 1.088592 1.811277 0.000000 4 C 1.407496 2.149701 2.145470 0.000000 5 C 2.437270 3.412481 2.742522 1.407496 0.000000 6 H 2.143420 2.458465 3.084649 1.090539 2.143421 7 H 3.412481 4.290530 3.799370 2.149701 1.089883 8 H 2.742522 3.799370 2.599792 2.145470 1.088592 9 C 1.967546 2.445251 2.373593 2.675416 3.132335 10 H 2.445251 2.651110 2.555957 3.511472 4.054187 11 H 2.373593 2.555957 3.120945 2.807081 3.459818 12 C 2.675417 3.511472 2.807081 2.909685 2.675417 13 C 3.132335 4.054187 3.459818 2.675416 1.967546 14 H 3.197761 4.072914 2.940870 3.599726 3.197761 15 H 4.054187 5.043514 4.205639 3.511472 2.445251 16 H 3.459818 4.205639 4.061923 2.807081 2.373593 6 7 8 9 10 6 H 0.000000 7 H 2.458465 0.000000 8 H 3.084649 1.811277 0.000000 9 C 3.197761 4.054187 3.459818 0.000000 10 H 4.072914 5.043514 4.205639 1.089883 0.000000 11 H 2.940870 4.205639 4.061923 1.088592 1.811277 12 C 3.599726 3.511473 2.807081 1.407496 2.149701 13 C 3.197761 2.445251 2.373593 2.437270 3.412481 14 H 4.452901 4.072914 2.940870 2.143421 2.458465 15 H 4.072914 2.651110 2.555957 3.412481 4.290530 16 H 2.940870 2.555957 3.120945 2.742522 3.799370 11 12 13 14 15 11 H 0.000000 12 C 2.145470 0.000000 13 C 2.742522 1.407496 0.000000 14 H 3.084649 1.090539 2.143421 0.000000 15 H 3.799370 2.149701 1.089883 2.458465 0.000000 16 H 2.599792 2.145470 1.088592 3.084649 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950364 1.218635 0.254200 2 1 0 -1.311644 2.145265 -0.191534 3 1 0 -0.814256 1.299896 1.331188 4 6 0 -1.431388 0.000000 -0.260182 5 6 0 -0.950364 -1.218635 0.254200 6 1 0 -1.823195 0.000000 -1.277906 7 1 0 -1.311644 -2.145265 -0.191534 8 1 0 -0.814256 -1.299896 1.331188 9 6 0 0.950364 1.218635 -0.254200 10 1 0 1.311644 2.145265 0.191534 11 1 0 0.814256 1.299896 -1.331188 12 6 0 1.431389 0.000000 0.260182 13 6 0 0.950364 -1.218635 -0.254200 14 1 0 1.823195 0.000000 1.277906 15 1 0 1.311644 -2.145265 0.191534 16 1 0 0.814256 -1.299896 -1.331188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147754 4.0709053 2.4592522 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 230.6276315126 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: "\\ic.ac.uk\homes\kk2311\Desktop\6-31G\KK_chair_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000231 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556983030 A.U. after 8 cycles NFock= 8 Conv=0.59D-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 0.000001721 0.000025170 0.000014381 2 1 0.000002282 -0.000005988 -0.000001068 3 1 -0.000004185 -0.000000387 -0.000007430 4 6 -0.000016347 -0.000000061 -0.000034889 5 6 0.000001728 -0.000025124 0.000014361 6 1 0.000005168 -0.000000002 0.000007373 7 1 0.000002285 0.000005998 -0.000001063 8 1 -0.000004200 0.000000394 -0.000007445 9 6 -0.000001670 0.000025116 -0.000014356 10 1 -0.000002287 -0.000005991 0.000001060 11 1 0.000004178 -0.000000383 0.000007427 12 6 0.000016273 -0.000000060 0.000034884 13 6 -0.000001674 -0.000025071 -0.000014339 14 1 -0.000005175 -0.000000002 -0.000007395 15 1 -0.000002291 0.000006001 0.000001055 16 1 0.000004192 0.000000389 0.000007445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034889 RMS 0.000012033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022516 RMS 0.000005483 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 --- -0.03854 0.00489 0.00788 0.01005 0.01194 Eigenvalues --- 0.01537 0.02505 0.02618 0.03853 0.03974 Eigenvalues --- 0.04153 0.04304 0.05330 0.05401 0.05424 Eigenvalues --- 0.05599 0.05678 0.05840 0.06155 0.06817 Eigenvalues --- 0.06976 0.07269 0.08299 0.10877 0.11893 Eigenvalues --- 0.13748 0.14630 0.15243 0.37513 0.37935 Eigenvalues --- 0.37961 0.38166 0.38194 0.38296 0.38312 Eigenvalues --- 0.38513 0.38599 0.38670 0.38938 0.45574 Eigenvalues --- 0.49266 0.51433 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D38 D1 1 -0.56673 0.56668 0.11038 0.11038 0.11037 D33 D19 D41 D2 D34 1 0.11036 0.10702 0.10702 0.10699 0.10699 RFO step: Lambda0=3.469446952D-18 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002419 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 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R2 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R4 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R5 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R6 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R7 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R8 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R9 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R10 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R11 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R13 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R14 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R15 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R16 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 A1 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A3 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A4 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A5 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 2.09357 0.00000 0.00000 0.00000 0.00000 2.09356 A8 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A9 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A10 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A11 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A15 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A16 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A17 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A18 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A19 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A20 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A21 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A22 2.09357 0.00000 0.00000 0.00000 0.00000 2.09356 A23 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A24 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A27 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A28 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A29 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D2 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 D3 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D4 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D5 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D6 -1.56685 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D7 1.02923 0.00000 0.00000 0.00002 0.00002 1.02926 D8 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D9 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D10 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D11 -2.99078 0.00000 0.00000 -0.00002 -0.00002 -2.99079 D12 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D13 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D14 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D15 -0.94284 0.00000 0.00000 -0.00002 -0.00002 -0.94286 D16 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D17 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D18 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D19 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39476 D20 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 D21 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D22 0.94284 0.00000 0.00000 0.00002 0.00002 0.94286 D23 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D24 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D25 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D26 -1.02923 0.00000 0.00000 -0.00002 -0.00002 -1.02926 D27 0.98077 0.00000 0.00000 0.00000 0.00000 0.98077 D28 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D29 0.98077 0.00000 0.00000 0.00000 0.00000 0.98077 D30 2.99078 0.00000 0.00000 0.00002 0.00002 2.99079 D31 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D32 -1.56685 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D33 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D34 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 D35 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D36 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D37 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D38 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D39 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D40 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D41 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39476 D42 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000072 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-3.429210D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9675 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4075 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(5,13) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R13 R(12,13) 1.4075 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4945 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2537 -DE/DX = 0.0 ! ! A3 A(2,1,9) 102.3893 -DE/DX = 0.0 ! ! A4 A(3,1,4) 117.9645 -DE/DX = 0.0 ! ! A5 A(3,1,9) 97.7501 -DE/DX = 0.0 ! ! A6 A(4,1,9) 103.6341 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.9525 -DE/DX = 0.0 ! ! A8 A(1,4,6) 117.6354 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.6354 -DE/DX = 0.0 ! ! A10 A(4,5,7) 118.2537 -DE/DX = 0.0 ! ! A11 A(4,5,8) 117.9645 -DE/DX = 0.0 ! ! A12 A(4,5,13) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,5,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,5,13) 102.3893 -DE/DX = 0.0 ! ! A15 A(8,5,13) 97.7501 -DE/DX = 0.0 ! ! A16 A(1,9,10) 102.3893 -DE/DX = 0.0 ! ! A17 A(1,9,11) 97.7501 -DE/DX = 0.0 ! ! A18 A(1,9,12) 103.6341 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4945 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.2537 -DE/DX = 0.0 ! ! A21 A(11,9,12) 117.9645 -DE/DX = 0.0 ! ! A22 A(9,12,13) 119.9525 -DE/DX = 0.0 ! ! A23 A(9,12,14) 117.6354 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.6354 -DE/DX = 0.0 ! ! A25 A(5,13,12) 103.6341 -DE/DX = 0.0 ! ! A26 A(5,13,15) 102.3893 -DE/DX = 0.0 ! ! A27 A(5,13,16) 97.7501 -DE/DX = 0.0 ! ! A28 A(12,13,15) 118.2537 -DE/DX = 0.0 ! ! A29 A(12,13,16) 117.9645 -DE/DX = 0.0 ! ! A30 A(15,13,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.5779 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 22.621 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -41.4284 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 163.6146 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) 65.1833 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) -89.7737 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 58.9706 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.1942 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -177.5252 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.1942 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -171.359 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 67.3101 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -177.5252 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 67.31 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.0209 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) -177.5779 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) 41.4284 -DE/DX = 0.0 ! ! D18 D(1,4,5,13) -65.1833 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) -22.621 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) -163.6146 -DE/DX = 0.0 ! ! D21 D(6,4,5,13) 89.7737 -DE/DX = 0.0 ! ! D22 D(4,5,13,12) 54.0209 -DE/DX = 0.0 ! ! D23 D(4,5,13,15) 177.5252 -DE/DX = 0.0 ! ! D24 D(4,5,13,16) -67.3101 -DE/DX = 0.0 ! ! D25 D(7,5,13,12) 177.5252 -DE/DX = 0.0 ! ! D26 D(7,5,13,15) -58.9706 -DE/DX = 0.0 ! ! D27 D(7,5,13,16) 56.1942 -DE/DX = 0.0 ! ! D28 D(8,5,13,12) -67.3101 -DE/DX = 0.0 ! ! D29 D(8,5,13,15) 56.1942 -DE/DX = 0.0 ! ! D30 D(8,5,13,16) 171.3589 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) 65.1832 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) -89.7737 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 177.5779 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 22.621 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -41.4285 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 163.6146 -DE/DX = 0.0 ! ! D37 D(9,12,13,5) -65.1833 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) -177.5779 -DE/DX = 0.0 ! ! D39 D(9,12,13,16) 41.4285 -DE/DX = 0.0 ! ! D40 D(14,12,13,5) 89.7737 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) -22.621 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) -163.6146 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952331 1.218636 0.246730 2 1 0 -1.310100 2.145266 -0.201826 3 1 0 -0.824683 1.299897 1.324754 4 6 0 -1.429301 0.000001 -0.271412 5 6 0 -0.952331 -1.218634 0.246730 6 1 0 -1.813105 0.000001 -1.292181 7 1 0 -1.310100 -2.145265 -0.201826 8 1 0 -0.824683 -1.299895 1.324754 9 6 0 0.952331 1.218635 -0.246730 10 1 0 1.310100 2.145266 0.201826 11 1 0 0.824683 1.299896 -1.324754 12 6 0 1.429302 0.000000 0.271412 13 6 0 0.952331 -1.218635 -0.246730 14 1 0 1.813105 0.000000 1.292181 15 1 0 1.310100 -2.145265 0.201826 16 1 0 0.824683 -1.299896 -1.324754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089883 0.000000 3 H 1.088592 1.811277 0.000000 4 C 1.407496 2.149701 2.145470 0.000000 5 C 2.437270 3.412481 2.742522 1.407496 0.000000 6 H 2.143420 2.458465 3.084649 1.090539 2.143421 7 H 3.412481 4.290530 3.799370 2.149701 1.089883 8 H 2.742522 3.799370 2.599792 2.145470 1.088592 9 C 1.967546 2.445251 2.373593 2.675416 3.132335 10 H 2.445251 2.651110 2.555957 3.511472 4.054187 11 H 2.373593 2.555957 3.120945 2.807081 3.459818 12 C 2.675417 3.511472 2.807081 2.909685 2.675417 13 C 3.132335 4.054187 3.459818 2.675416 1.967546 14 H 3.197761 4.072914 2.940870 3.599726 3.197761 15 H 4.054187 5.043514 4.205639 3.511472 2.445251 16 H 3.459818 4.205639 4.061923 2.807081 2.373593 6 7 8 9 10 6 H 0.000000 7 H 2.458465 0.000000 8 H 3.084649 1.811277 0.000000 9 C 3.197761 4.054187 3.459818 0.000000 10 H 4.072914 5.043514 4.205639 1.089883 0.000000 11 H 2.940870 4.205639 4.061923 1.088592 1.811277 12 C 3.599726 3.511473 2.807081 1.407496 2.149701 13 C 3.197761 2.445251 2.373593 2.437270 3.412481 14 H 4.452901 4.072914 2.940870 2.143421 2.458465 15 H 4.072914 2.651110 2.555957 3.412481 4.290530 16 H 2.940870 2.555957 3.120945 2.742522 3.799370 11 12 13 14 15 11 H 0.000000 12 C 2.145470 0.000000 13 C 2.742522 1.407496 0.000000 14 H 3.084649 1.090539 2.143421 0.000000 15 H 3.799370 2.149701 1.089883 2.458465 0.000000 16 H 2.599792 2.145470 1.088592 3.084649 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950364 1.218635 0.254200 2 1 0 -1.311644 2.145265 -0.191534 3 1 0 -0.814256 1.299896 1.331188 4 6 0 -1.431388 0.000000 -0.260182 5 6 0 -0.950364 -1.218635 0.254200 6 1 0 -1.823195 0.000000 -1.277906 7 1 0 -1.311644 -2.145265 -0.191534 8 1 0 -0.814256 -1.299896 1.331188 9 6 0 0.950364 1.218635 -0.254200 10 1 0 1.311644 2.145265 0.191534 11 1 0 0.814256 1.299896 -1.331188 12 6 0 1.431389 0.000000 0.260182 13 6 0 0.950364 -1.218635 -0.254200 14 1 0 1.823195 0.000000 1.277906 15 1 0 1.311644 -2.145265 0.191534 16 1 0 0.814256 -1.299896 -1.331188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147754 4.0709053 2.4592522 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24482 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04005 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47295 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092113 0.359563 0.375396 0.552866 -0.047609 -0.053272 2 H 0.359563 0.577363 -0.041723 -0.028095 0.005478 -0.007270 3 H 0.375396 -0.041723 0.575623 -0.033089 -0.008052 0.005619 4 C 0.552866 -0.028095 -0.033089 4.831591 0.552866 0.377856 5 C -0.047609 0.005478 -0.008052 0.552866 5.092113 -0.053272 6 H -0.053272 -0.007270 0.005619 0.377856 -0.053272 0.616932 7 H 0.005478 -0.000204 -0.000122 -0.028095 0.359563 -0.007270 8 H -0.008052 -0.000122 0.004809 -0.033089 0.375396 0.005619 9 C 0.148781 -0.009392 -0.023416 -0.040062 -0.021657 -0.001121 10 H -0.009392 -0.000788 -0.002091 0.002172 0.000565 -0.000048 11 H -0.023416 -0.002091 0.002412 -0.007663 -0.000150 0.001524 12 C -0.040062 0.002172 -0.007663 -0.055274 -0.040062 -0.000547 13 C -0.021657 0.000565 -0.000150 -0.040062 0.148781 -0.001121 14 H -0.001121 -0.000048 0.001524 -0.000547 -0.001121 0.000027 15 H 0.000565 -0.000002 -0.000044 0.002172 -0.009392 -0.000048 16 H -0.000150 -0.000044 0.000066 -0.007663 -0.023416 0.001524 7 8 9 10 11 12 1 C 0.005478 -0.008052 0.148781 -0.009392 -0.023416 -0.040062 2 H -0.000204 -0.000122 -0.009392 -0.000788 -0.002091 0.002172 3 H -0.000122 0.004809 -0.023416 -0.002091 0.002412 -0.007663 4 C -0.028095 -0.033089 -0.040062 0.002172 -0.007663 -0.055274 5 C 0.359563 0.375396 -0.021657 0.000565 -0.000150 -0.040062 6 H -0.007270 0.005619 -0.001121 -0.000048 0.001524 -0.000547 7 H 0.577363 -0.041723 0.000565 -0.000002 -0.000044 0.002172 8 H -0.041723 0.575623 -0.000150 -0.000044 0.000066 -0.007663 9 C 0.000565 -0.000150 5.092113 0.359563 0.375396 0.552866 10 H -0.000002 -0.000044 0.359563 0.577363 -0.041723 -0.028095 11 H -0.000044 0.000066 0.375396 -0.041723 0.575623 -0.033089 12 C 0.002172 -0.007663 0.552866 -0.028095 -0.033089 4.831591 13 C -0.009392 -0.023416 -0.047609 0.005478 -0.008052 0.552866 14 H -0.000048 0.001524 -0.053272 -0.007270 0.005619 0.377856 15 H -0.000788 -0.002091 0.005478 -0.000204 -0.000122 -0.028095 16 H -0.002091 0.002412 -0.008052 -0.000122 0.004809 -0.033089 13 14 15 16 1 C -0.021657 -0.001121 0.000565 -0.000150 2 H 0.000565 -0.000048 -0.000002 -0.000044 3 H -0.000150 0.001524 -0.000044 0.000066 4 C -0.040062 -0.000547 0.002172 -0.007663 5 C 0.148781 -0.001121 -0.009392 -0.023416 6 H -0.001121 0.000027 -0.000048 0.001524 7 H -0.009392 -0.000048 -0.000788 -0.002091 8 H -0.023416 0.001524 -0.002091 0.002412 9 C -0.047609 -0.053272 0.005478 -0.008052 10 H 0.005478 -0.007270 -0.000204 -0.000122 11 H -0.008052 0.005619 -0.000122 0.004809 12 C 0.552866 0.377856 -0.028095 -0.033089 13 C 5.092113 -0.053272 0.359563 0.375396 14 H -0.053272 0.616932 -0.007270 0.005619 15 H 0.359563 -0.007270 0.577363 -0.041723 16 H 0.375396 0.005619 -0.041723 0.575623 Mulliken charges: 1 1 C -0.330029 2 H 0.144637 3 H 0.150901 4 C -0.045884 5 C -0.330029 6 H 0.114868 7 H 0.144637 8 H 0.150901 9 C -0.330029 10 H 0.144637 11 H 0.150901 12 C -0.045884 13 C -0.330029 14 H 0.114868 15 H 0.144637 16 H 0.150901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034492 4 C 0.068984 5 C -0.034492 9 C -0.034492 12 C 0.068984 13 C -0.034492 Electronic spatial extent (au): = 571.0630 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= -42.3973 YY= -35.5128 ZZ= -36.3848 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2990 YY= 2.5855 ZZ= 1.7135 XY= 0.0000 XZ= 1.6705 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= -386.0148 YYYY= -319.8186 ZZZZ= -91.2956 XXXY= 0.0000 XXXZ= 10.2055 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4069 XXZZ= -73.1124 YYZZ= -70.6283 XXYZ= 0.0000 YYXZ= 3.3160 ZZXY= 0.0000 N-N= 2.306276315126D+02 E-N=-1.003390412158D+03 KE= 2.321956847580D+02 1|1| IMPERIAL COLLEGE-CHWS-107|FTS|RB3LYP|6-31G(d)|C6H10|KK2311|29-Nov -2013|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity||KK_c hair_6-31G||0,1|C,-0.9523306423,1.2186356067,0.2467301296|H,-1.3100997 132,2.1452658116,-0.2018261248|H,-0.8246826868,1.2998965378,1.32475406 28|C,-1.4293012936,0.0000006985,-0.2714123106|C,-0.9523309155,-1.21863 44096,0.2467301864|H,-1.8131048152,0.0000007227,-1.2921812585|H,-1.310 1002476,-2.1452645343,-0.2018260597|H,-0.8246828629,-1.2998953869,1.32 47541275|C,0.9523310592,1.2186354623,-0.2467300268|H,1.3101003866,2.14 52655466,0.2018263074|H,0.8246831657,1.2998964702,-1.3247539557|C,1.42 93017062,0.0000003895,0.2714123052|C,0.9523307876,-1.2186346956,-0.246 7300222|H,1.8131053237,0.0000003569,1.2921812595|H,1.310099978,-2.1452 648375,0.2018263411|H,0.8246827701,-1.2998957389,-1.324753961||Version =EM64W-G09RevD.01|State=1-A|HF=-234.556983|RMSD=5.859e-009|RMSF=1.203e -005|Dipole=-0.0000004,0.,0.|Quadrupole=-3.2154596,1.9222807,1.2931788 ,0.0000006,1.2067398,-0.0000001|PG=C01 [X(C6H10)]||@ OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE Job cpu time: 0 days 0 hours 3 minutes 48.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 12:32:21 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\6-31G\KK_chair_6-31G.chk" -------------- KK_chair_6-31G -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9523306423,1.2186356067,0.2467301296 H,0,-1.3100997132,2.1452658116,-0.2018261248 H,0,-0.8246826868,1.2998965378,1.3247540628 C,0,-1.4293012936,0.0000006985,-0.2714123106 C,0,-0.9523309155,-1.2186344096,0.2467301864 H,0,-1.8131048152,0.0000007227,-1.2921812585 H,0,-1.3101002476,-2.1452645343,-0.2018260597 H,0,-0.8246828629,-1.2998953869,1.3247541275 C,0,0.9523310592,1.2186354623,-0.2467300268 H,0,1.3101003866,2.1452655466,0.2018263074 H,0,0.8246831657,1.2998964702,-1.3247539557 C,0,1.4293017062,0.0000003895,0.2714123052 C,0,0.9523307876,-1.2186346956,-0.2467300222 H,0,1.8131053237,0.0000003569,1.2921812595 H,0,1.310099978,-2.1452648375,0.2018263411 H,0,0.8246827701,-1.2998957389,-1.324753961 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.9675 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4075 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(5,13) 1.9675 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.4075 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.4075 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0905 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4945 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.2537 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 102.3893 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 117.9645 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 97.7501 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 103.6341 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 119.9525 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 117.6354 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.6354 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 118.2537 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 117.9645 calculate D2E/DX2 analytically ! ! A12 A(4,5,13) 103.6341 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 112.4945 calculate D2E/DX2 analytically ! ! A14 A(7,5,13) 102.3893 calculate D2E/DX2 analytically ! ! A15 A(8,5,13) 97.7501 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 102.3893 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 97.7501 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 103.6341 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 112.4945 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.2537 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 117.9645 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 119.9525 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 117.6354 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.6354 calculate D2E/DX2 analytically ! ! A25 A(5,13,12) 103.6341 calculate D2E/DX2 analytically ! ! A26 A(5,13,15) 102.3893 calculate D2E/DX2 analytically ! ! A27 A(5,13,16) 97.7501 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 118.2537 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 117.9645 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 112.4945 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 177.5779 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 22.621 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -41.4284 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 163.6146 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) 65.1833 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) -89.7737 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 58.9706 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -56.1942 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -177.5252 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) -56.1942 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -171.359 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) 67.3101 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) -177.5252 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) 67.31 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) -54.0209 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) -177.5779 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) 41.4284 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,13) -65.1833 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,7) -22.621 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,8) -163.6146 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,13) 89.7737 calculate D2E/DX2 analytically ! ! D22 D(4,5,13,12) 54.0209 calculate D2E/DX2 analytically ! ! D23 D(4,5,13,15) 177.5252 calculate D2E/DX2 analytically ! ! D24 D(4,5,13,16) -67.3101 calculate D2E/DX2 analytically ! ! D25 D(7,5,13,12) 177.5252 calculate D2E/DX2 analytically ! ! D26 D(7,5,13,15) -58.9706 calculate D2E/DX2 analytically ! ! D27 D(7,5,13,16) 56.1942 calculate D2E/DX2 analytically ! ! D28 D(8,5,13,12) -67.3101 calculate D2E/DX2 analytically ! ! D29 D(8,5,13,15) 56.1942 calculate D2E/DX2 analytically ! ! D30 D(8,5,13,16) 171.3589 calculate D2E/DX2 analytically ! ! D31 D(1,9,12,13) 65.1832 calculate D2E/DX2 analytically ! ! D32 D(1,9,12,14) -89.7737 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 177.5779 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 22.621 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -41.4285 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 163.6146 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,5) -65.1833 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,15) -177.5779 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,16) 41.4285 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,5) 89.7737 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) -22.621 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) -163.6146 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952331 1.218636 0.246730 2 1 0 -1.310100 2.145266 -0.201826 3 1 0 -0.824683 1.299897 1.324754 4 6 0 -1.429301 0.000001 -0.271412 5 6 0 -0.952331 -1.218634 0.246730 6 1 0 -1.813105 0.000001 -1.292181 7 1 0 -1.310100 -2.145265 -0.201826 8 1 0 -0.824683 -1.299895 1.324754 9 6 0 0.952331 1.218635 -0.246730 10 1 0 1.310100 2.145266 0.201826 11 1 0 0.824683 1.299896 -1.324754 12 6 0 1.429302 0.000000 0.271412 13 6 0 0.952331 -1.218635 -0.246730 14 1 0 1.813105 0.000000 1.292181 15 1 0 1.310100 -2.145265 0.201826 16 1 0 0.824683 -1.299896 -1.324754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089883 0.000000 3 H 1.088592 1.811277 0.000000 4 C 1.407496 2.149701 2.145470 0.000000 5 C 2.437270 3.412481 2.742522 1.407496 0.000000 6 H 2.143420 2.458465 3.084649 1.090539 2.143421 7 H 3.412481 4.290530 3.799370 2.149701 1.089883 8 H 2.742522 3.799370 2.599792 2.145470 1.088592 9 C 1.967546 2.445251 2.373593 2.675416 3.132335 10 H 2.445251 2.651110 2.555957 3.511472 4.054187 11 H 2.373593 2.555957 3.120945 2.807081 3.459818 12 C 2.675417 3.511472 2.807081 2.909685 2.675417 13 C 3.132335 4.054187 3.459818 2.675416 1.967546 14 H 3.197761 4.072914 2.940870 3.599726 3.197761 15 H 4.054187 5.043514 4.205639 3.511472 2.445251 16 H 3.459818 4.205639 4.061923 2.807081 2.373593 6 7 8 9 10 6 H 0.000000 7 H 2.458465 0.000000 8 H 3.084649 1.811277 0.000000 9 C 3.197761 4.054187 3.459818 0.000000 10 H 4.072914 5.043514 4.205639 1.089883 0.000000 11 H 2.940870 4.205639 4.061923 1.088592 1.811277 12 C 3.599726 3.511473 2.807081 1.407496 2.149701 13 C 3.197761 2.445251 2.373593 2.437270 3.412481 14 H 4.452901 4.072914 2.940870 2.143421 2.458465 15 H 4.072914 2.651110 2.555957 3.412481 4.290530 16 H 2.940870 2.555957 3.120945 2.742522 3.799370 11 12 13 14 15 11 H 0.000000 12 C 2.145470 0.000000 13 C 2.742522 1.407496 0.000000 14 H 3.084649 1.090539 2.143421 0.000000 15 H 3.799370 2.149701 1.089883 2.458465 0.000000 16 H 2.599792 2.145470 1.088592 3.084649 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950364 1.218635 0.254200 2 1 0 -1.311644 2.145265 -0.191534 3 1 0 -0.814256 1.299896 1.331188 4 6 0 -1.431388 0.000000 -0.260182 5 6 0 -0.950364 -1.218635 0.254200 6 1 0 -1.823195 0.000000 -1.277906 7 1 0 -1.311644 -2.145265 -0.191534 8 1 0 -0.814256 -1.299896 1.331188 9 6 0 0.950364 1.218635 -0.254200 10 1 0 1.311644 2.145265 0.191534 11 1 0 0.814256 1.299896 -1.331188 12 6 0 1.431389 0.000000 0.260182 13 6 0 0.950364 -1.218635 -0.254200 14 1 0 1.823195 0.000000 1.277906 15 1 0 1.311644 -2.145265 0.191534 16 1 0 0.814256 -1.299896 -1.331188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147754 4.0709053 2.4592522 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 230.6276315126 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: "\\ic.ac.uk\homes\kk2311\Desktop\6-31G\KK_chair_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556983030 A.U. after 1 cycles NFock= 1 Conv=0.81D-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=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 263 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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24482 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04005 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47295 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092113 0.359563 0.375396 0.552866 -0.047609 -0.053272 2 H 0.359563 0.577363 -0.041723 -0.028095 0.005478 -0.007270 3 H 0.375396 -0.041723 0.575623 -0.033089 -0.008052 0.005619 4 C 0.552866 -0.028095 -0.033089 4.831591 0.552866 0.377856 5 C -0.047609 0.005478 -0.008052 0.552866 5.092113 -0.053272 6 H -0.053272 -0.007270 0.005619 0.377856 -0.053272 0.616932 7 H 0.005478 -0.000204 -0.000122 -0.028095 0.359563 -0.007270 8 H -0.008052 -0.000122 0.004809 -0.033089 0.375396 0.005619 9 C 0.148781 -0.009392 -0.023416 -0.040062 -0.021657 -0.001121 10 H -0.009392 -0.000788 -0.002091 0.002172 0.000565 -0.000048 11 H -0.023416 -0.002091 0.002412 -0.007663 -0.000150 0.001524 12 C -0.040062 0.002172 -0.007663 -0.055274 -0.040062 -0.000547 13 C -0.021657 0.000565 -0.000150 -0.040062 0.148781 -0.001121 14 H -0.001121 -0.000048 0.001524 -0.000547 -0.001121 0.000027 15 H 0.000565 -0.000002 -0.000044 0.002172 -0.009392 -0.000048 16 H -0.000150 -0.000044 0.000066 -0.007663 -0.023416 0.001524 7 8 9 10 11 12 1 C 0.005478 -0.008052 0.148781 -0.009392 -0.023416 -0.040062 2 H -0.000204 -0.000122 -0.009392 -0.000788 -0.002091 0.002172 3 H -0.000122 0.004809 -0.023416 -0.002091 0.002412 -0.007663 4 C -0.028095 -0.033089 -0.040062 0.002172 -0.007663 -0.055274 5 C 0.359563 0.375396 -0.021657 0.000565 -0.000150 -0.040062 6 H -0.007270 0.005619 -0.001121 -0.000048 0.001524 -0.000547 7 H 0.577363 -0.041723 0.000565 -0.000002 -0.000044 0.002172 8 H -0.041723 0.575623 -0.000150 -0.000044 0.000066 -0.007663 9 C 0.000565 -0.000150 5.092113 0.359563 0.375396 0.552866 10 H -0.000002 -0.000044 0.359563 0.577363 -0.041723 -0.028095 11 H -0.000044 0.000066 0.375396 -0.041723 0.575623 -0.033089 12 C 0.002172 -0.007663 0.552866 -0.028095 -0.033089 4.831591 13 C -0.009392 -0.023416 -0.047609 0.005478 -0.008052 0.552866 14 H -0.000048 0.001524 -0.053272 -0.007270 0.005619 0.377856 15 H -0.000788 -0.002091 0.005478 -0.000204 -0.000122 -0.028095 16 H -0.002091 0.002412 -0.008052 -0.000122 0.004809 -0.033089 13 14 15 16 1 C -0.021657 -0.001121 0.000565 -0.000150 2 H 0.000565 -0.000048 -0.000002 -0.000044 3 H -0.000150 0.001524 -0.000044 0.000066 4 C -0.040062 -0.000547 0.002172 -0.007663 5 C 0.148781 -0.001121 -0.009392 -0.023416 6 H -0.001121 0.000027 -0.000048 0.001524 7 H -0.009392 -0.000048 -0.000788 -0.002091 8 H -0.023416 0.001524 -0.002091 0.002412 9 C -0.047609 -0.053272 0.005478 -0.008052 10 H 0.005478 -0.007270 -0.000204 -0.000122 11 H -0.008052 0.005619 -0.000122 0.004809 12 C 0.552866 0.377856 -0.028095 -0.033089 13 C 5.092113 -0.053272 0.359563 0.375396 14 H -0.053272 0.616932 -0.007270 0.005619 15 H 0.359563 -0.007270 0.577363 -0.041723 16 H 0.375396 0.005619 -0.041723 0.575623 Mulliken charges: 1 1 C -0.330029 2 H 0.144637 3 H 0.150901 4 C -0.045884 5 C -0.330029 6 H 0.114868 7 H 0.144637 8 H 0.150901 9 C -0.330029 10 H 0.144637 11 H 0.150901 12 C -0.045884 13 C -0.330029 14 H 0.114868 15 H 0.144637 16 H 0.150901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034492 4 C 0.068984 5 C -0.034492 9 C -0.034492 12 C 0.068984 13 C -0.034492 APT charges: 1 1 C 0.126311 2 H -0.001757 3 H -0.029318 4 C -0.199718 5 C 0.126311 6 H 0.009248 7 H -0.001757 8 H -0.029318 9 C 0.126311 10 H -0.001757 11 H -0.029318 12 C -0.199718 13 C 0.126311 14 H 0.009248 15 H -0.001757 16 H -0.029318 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095235 4 C -0.190470 5 C 0.095235 9 C 0.095235 12 C -0.190470 13 C 0.095235 Electronic spatial extent (au): = 571.0630 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= -42.3973 YY= -35.5128 ZZ= -36.3848 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2990 YY= 2.5855 ZZ= 1.7135 XY= 0.0000 XZ= 1.6705 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= -386.0149 YYYY= -319.8186 ZZZZ= -91.2956 XXXY= 0.0000 XXXZ= 10.2055 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4069 XXZZ= -73.1124 YYZZ= -70.6283 XXYZ= 0.0000 YYXZ= 3.3160 ZZXY= 0.0000 N-N= 2.306276315126D+02 E-N=-1.003390412240D+03 KE= 2.321956847700D+02 Exact polarizability: 72.863 0.000 75.899 6.017 0.000 53.232 Approx polarizability: 136.609 0.000 119.567 14.514 0.000 78.978 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 --- -565.5417 -0.0011 -0.0006 0.0002 21.9448 27.2854 Low frequencies --- 39.7414 194.5195 267.9548 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5403528 1.9449234 0.4004784 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 -- -565.5417 194.5195 267.9218 Red. masses -- 10.4777 2.1448 7.9637 Frc consts -- 1.9744 0.0478 0.3368 IR Inten -- 0.0826 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.04 -0.08 0.04 -0.03 0.15 0.38 0.00 -0.08 2 1 0.14 -0.03 0.01 0.01 0.05 0.33 0.24 -0.02 -0.03 3 1 -0.11 0.03 0.01 0.17 -0.20 0.15 0.14 0.04 -0.04 4 6 0.00 -0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 5 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 0.38 0.00 -0.08 6 1 0.00 -0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 7 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 0.24 0.02 -0.03 8 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 0.14 -0.04 -0.04 9 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 -0.38 0.00 0.08 10 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 -0.24 -0.02 0.03 11 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 -0.14 0.04 0.04 12 6 0.00 -0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 13 6 0.45 0.04 -0.08 0.04 -0.03 0.15 -0.38 0.00 0.08 14 1 0.00 -0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 15 1 0.14 -0.03 0.01 0.01 0.05 0.33 -0.24 0.02 0.03 16 1 -0.11 0.03 0.01 0.17 -0.20 0.15 -0.14 -0.04 0.04 4 5 6 A A A Frequencies -- 375.6187 387.7265 439.3750 Red. masses -- 1.9548 4.2986 1.7817 Frc consts -- 0.1625 0.3807 0.2027 IR Inten -- 3.3003 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 2 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 3 1 0.16 0.26 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 4 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 5 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 6 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 7 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 8 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 9 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 10 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 11 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 12 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 13 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 14 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 15 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 16 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 7 8 9 A A A Frequencies -- 486.9941 518.3567 780.3123 Red. masses -- 1.5360 2.7519 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2470 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 0.01 -0.03 0.06 0.08 0.00 0.03 -0.02 2 1 0.00 -0.03 -0.23 -0.05 -0.01 -0.04 -0.27 0.01 0.16 3 1 -0.20 0.26 0.01 -0.07 0.14 0.08 0.12 -0.08 -0.03 4 6 0.10 0.00 0.03 0.24 0.00 0.02 0.11 0.00 -0.05 5 6 -0.05 -0.06 0.01 -0.03 -0.06 0.08 0.00 -0.03 -0.02 6 1 0.39 0.00 -0.08 0.58 0.00 -0.12 -0.46 0.00 0.17 7 1 0.00 0.03 -0.23 -0.05 0.01 -0.04 -0.27 -0.01 0.16 8 1 -0.20 -0.26 0.01 -0.07 -0.14 0.08 0.12 0.08 -0.03 9 6 -0.05 -0.06 0.01 0.03 0.06 -0.08 0.00 0.03 0.02 10 1 0.00 0.03 -0.23 0.05 -0.01 0.04 0.27 0.01 -0.16 11 1 -0.20 -0.26 0.01 0.07 0.14 -0.08 -0.12 -0.08 0.03 12 6 0.10 0.00 0.03 -0.24 0.00 -0.02 -0.11 0.00 0.05 13 6 -0.05 0.06 0.01 0.03 -0.06 -0.08 0.00 -0.03 0.02 14 1 0.39 0.00 -0.08 -0.58 0.00 0.12 0.46 0.00 -0.17 15 1 0.00 -0.03 -0.23 0.05 0.01 0.04 0.27 -0.01 -0.16 16 1 -0.20 0.26 0.01 0.07 -0.14 -0.08 -0.12 0.08 0.03 10 11 12 A A A Frequencies -- 791.4943 828.5332 882.7143 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.3933 0.0000 30.2658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 0.04 -0.02 2 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 -0.40 0.01 0.22 3 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 -0.10 -0.12 0.01 4 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 -0.04 0.00 5 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 0.04 0.02 6 1 -0.40 0.00 0.19 0.00 -0.08 0.00 0.00 -0.16 0.00 7 1 -0.33 0.03 0.11 0.19 0.12 -0.27 0.40 0.01 -0.22 8 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 0.10 -0.12 -0.01 9 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 0.04 0.02 10 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 0.40 0.01 -0.22 11 1 0.11 0.04 -0.02 0.27 0.21 -0.07 0.10 -0.12 -0.01 12 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 13 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 0.04 -0.02 14 1 -0.40 0.00 0.19 0.00 0.08 0.00 0.00 -0.16 0.00 15 1 -0.33 -0.03 0.11 0.19 -0.12 -0.27 -0.40 0.01 0.22 16 1 0.11 -0.04 -0.02 -0.27 0.21 0.07 -0.10 -0.12 0.01 13 14 15 A A A Frequencies -- 940.5681 988.7876 990.0046 Red. masses -- 1.2568 1.6866 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1083 0.0000 18.9005 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 2 1 -0.20 -0.19 -0.16 -0.25 0.14 0.27 -0.20 0.07 0.18 3 1 -0.20 0.29 0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 4 6 0.00 -0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 5 6 -0.01 0.00 -0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 6 1 0.00 0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.14 7 1 0.20 -0.19 0.16 -0.25 -0.14 0.27 -0.20 -0.07 0.18 8 1 0.20 0.29 -0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 9 6 -0.01 0.00 -0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 10 1 0.20 -0.19 0.16 0.25 0.14 -0.27 -0.20 -0.07 0.18 11 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 12 6 0.00 -0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 13 6 0.01 0.00 0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 14 1 0.00 0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.14 15 1 -0.20 -0.19 -0.16 0.25 -0.14 -0.27 -0.20 0.07 0.18 16 1 -0.20 0.29 0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 16 17 18 A A A Frequencies -- 1002.1475 1036.7441 1053.3963 Red. masses -- 1.0373 1.6531 1.2822 Frc consts -- 0.6138 1.0468 0.8383 IR Inten -- 0.0000 0.2443 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.03 -0.11 -0.01 -0.02 0.07 0.01 2 1 0.26 0.16 0.07 -0.33 -0.30 -0.12 0.37 0.25 0.05 3 1 -0.24 -0.23 0.03 -0.08 0.04 -0.01 0.19 -0.01 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 5 6 0.01 0.01 0.02 0.03 0.11 -0.01 -0.02 -0.07 0.01 6 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 7 1 -0.26 0.16 -0.07 -0.33 0.30 -0.12 0.37 -0.25 0.05 8 1 0.24 -0.23 -0.03 -0.08 -0.04 -0.01 0.19 0.01 -0.02 9 6 -0.01 -0.01 -0.02 0.03 0.11 -0.01 0.02 0.07 -0.01 10 1 0.26 -0.16 0.07 -0.33 0.30 -0.12 -0.37 0.25 -0.05 11 1 -0.24 0.23 0.03 -0.08 -0.04 -0.01 -0.19 -0.01 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 13 6 0.01 -0.01 0.02 0.03 -0.11 -0.01 0.02 -0.07 -0.01 14 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 15 1 -0.26 -0.16 -0.07 -0.33 -0.30 -0.12 -0.37 -0.25 -0.05 16 1 0.24 0.23 -0.03 -0.08 0.04 -0.01 -0.19 0.01 0.02 19 20 21 A A A Frequencies -- 1056.0495 1127.1713 1127.5231 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4573 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.06 -0.02 0.02 -0.03 -0.03 -0.05 2 1 0.20 0.09 0.02 0.34 0.08 -0.08 -0.07 -0.04 -0.01 3 1 -0.41 -0.12 0.09 0.33 0.06 -0.04 0.43 -0.02 -0.12 4 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.04 5 6 0.01 0.01 -0.02 0.06 -0.02 -0.02 -0.03 0.03 -0.05 6 1 0.00 -0.16 0.00 0.00 0.03 0.00 0.26 0.00 -0.06 7 1 -0.20 0.09 -0.02 -0.34 0.08 0.08 -0.07 0.04 -0.01 8 1 0.41 -0.12 -0.09 -0.33 0.06 0.04 0.43 0.02 -0.12 9 6 0.01 0.01 -0.02 -0.06 0.02 0.02 0.03 -0.03 0.05 10 1 -0.20 0.09 -0.02 0.34 -0.08 -0.08 0.07 -0.04 0.01 11 1 0.41 -0.12 -0.09 0.33 -0.06 -0.04 -0.43 -0.02 0.12 12 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.01 0.00 -0.04 13 6 -0.01 0.01 0.02 0.06 0.02 -0.02 0.03 0.03 0.05 14 1 0.00 -0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 0.06 15 1 0.20 0.09 0.02 -0.34 -0.08 0.08 0.07 0.04 0.01 16 1 -0.41 -0.12 0.09 -0.33 -0.06 0.04 -0.43 0.02 0.12 22 23 24 A A A Frequencies -- 1160.8311 1260.0150 1271.6599 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3187 1.7759 IR Inten -- 0.5139 1.4974 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 2 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 3 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 4 6 -0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 0.14 5 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 6 1 -0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 0.16 7 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 8 1 -0.41 0.11 0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 9 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 10 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 11 1 -0.41 0.11 0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 12 6 -0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 13 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 14 1 -0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 15 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 16 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 25 26 27 A A A Frequencies -- 1297.1180 1301.6506 1439.5459 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7088 0.5806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 2 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 3 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 4 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 5 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 6 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 7 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 8 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 9 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 10 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 11 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 12 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 13 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 15 1 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 16 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 28 29 30 A A A Frequencies -- 1472.5585 1549.5202 1550.5120 Red. masses -- 1.2273 1.2601 1.2370 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3069 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.01 0.06 0.04 -0.01 -0.06 -0.04 2 1 0.06 0.19 0.30 -0.07 -0.15 -0.32 0.05 0.15 0.33 3 1 -0.10 0.27 -0.02 0.09 -0.32 0.05 -0.09 0.32 -0.05 4 6 0.00 -0.09 0.00 -0.03 0.00 -0.02 0.02 0.00 0.02 5 6 -0.01 0.00 0.02 0.01 -0.06 0.04 -0.01 0.06 -0.04 6 1 0.00 0.26 0.00 -0.01 0.00 -0.04 0.02 0.00 0.03 7 1 -0.06 0.19 -0.30 -0.07 0.15 -0.32 0.05 -0.15 0.33 8 1 0.10 0.27 0.02 0.09 0.32 0.05 -0.09 -0.32 -0.05 9 6 0.01 0.00 -0.02 0.01 -0.06 0.04 0.01 -0.06 0.04 10 1 0.06 -0.19 0.30 -0.07 0.15 -0.32 -0.05 0.15 -0.33 11 1 -0.10 -0.27 -0.02 0.09 0.32 0.05 0.09 0.32 0.05 12 6 0.00 0.09 0.00 -0.03 0.00 -0.02 -0.02 0.00 -0.02 13 6 -0.01 0.00 0.02 0.01 0.06 0.04 0.01 0.06 0.04 14 1 0.00 -0.26 0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.03 15 1 -0.06 -0.19 -0.30 -0.07 -0.15 -0.32 -0.05 -0.15 -0.33 16 1 0.10 -0.27 0.02 0.09 -0.32 0.05 0.09 -0.32 0.05 31 32 33 A A A Frequencies -- 1556.0689 1609.5391 3127.8596 Red. masses -- 1.6155 2.9393 1.0584 Frc consts -- 2.3047 4.4864 6.1006 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 -0.03 -0.02 2 1 -0.01 0.07 0.29 0.03 0.01 0.22 -0.11 0.30 -0.16 3 1 -0.11 0.33 -0.04 -0.04 0.31 -0.07 0.05 0.02 0.34 4 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 5 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 -0.03 0.02 6 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 7 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 0.11 0.30 0.16 8 1 0.11 0.33 0.04 0.04 0.31 0.07 -0.05 0.02 -0.34 9 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 0.03 -0.02 10 1 0.01 0.07 -0.29 0.03 -0.01 0.22 -0.11 -0.30 -0.16 11 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 0.05 -0.02 0.34 12 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 13 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 0.03 0.02 14 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 15 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 0.11 -0.30 0.16 16 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 -0.05 -0.02 -0.34 34 35 36 A A A Frequencies -- 3128.9002 3132.0623 3132.6033 Red. masses -- 1.0585 1.0573 1.0602 Frc consts -- 6.1058 6.1111 6.1297 IR Inten -- 25.3029 52.7668 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 2 1 0.12 -0.31 0.16 0.11 -0.29 0.15 -0.11 0.29 -0.15 3 1 -0.05 -0.01 -0.30 -0.05 -0.02 -0.35 0.05 0.01 0.28 4 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 5 6 -0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 6 1 -0.08 0.00 -0.20 0.00 0.00 0.00 0.11 0.00 0.28 7 1 0.12 0.31 0.16 -0.11 -0.29 -0.15 -0.11 -0.29 -0.15 8 1 -0.05 0.01 -0.30 0.05 -0.02 0.35 0.05 -0.01 0.28 9 6 -0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 10 1 0.12 0.31 0.16 -0.11 -0.29 -0.15 0.11 0.29 0.15 11 1 -0.05 0.01 -0.30 0.05 -0.02 0.35 -0.05 0.01 -0.28 12 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.02 13 6 -0.01 0.03 0.01 0.00 0.03 0.02 0.00 0.03 0.01 14 1 -0.08 0.00 -0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 15 1 0.12 -0.31 0.16 0.11 -0.29 0.15 0.11 -0.29 0.15 16 1 -0.05 -0.01 -0.30 -0.05 -0.02 -0.35 -0.05 -0.01 -0.28 37 38 39 A A A Frequencies -- 3143.6694 3144.9468 3196.3842 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3382 6.3290 6.7110 IR Inten -- 21.8140 0.0000 11.1994 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 0.02 -0.04 2 1 0.01 -0.03 0.02 0.03 -0.07 0.04 0.12 -0.30 0.14 3 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.22 0.05 0.03 0.34 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 0.02 0.04 6 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 7 1 0.01 0.03 0.02 0.03 0.07 0.04 -0.12 -0.30 -0.14 8 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 -0.05 0.03 -0.34 9 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 0.02 0.04 10 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 -0.12 -0.30 -0.14 11 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 -0.05 0.03 -0.34 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.04 14 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 15 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 0.12 -0.30 0.14 16 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 0.05 0.03 0.34 40 41 42 A A A Frequencies -- 3199.7015 3200.5137 3202.7412 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7220 6.7228 6.7208 IR Inten -- 0.0000 0.0000 62.0426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 1 0.11 -0.30 0.14 0.11 -0.29 0.14 -0.11 0.28 -0.13 3 1 0.05 0.03 0.34 0.05 0.03 0.35 -0.05 -0.03 -0.35 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 6 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.11 0.30 0.14 -0.11 -0.29 -0.14 -0.11 -0.28 -0.13 8 1 0.05 -0.03 0.34 -0.05 0.03 -0.35 -0.05 0.03 -0.35 9 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 10 1 -0.11 -0.30 -0.14 0.11 0.29 0.14 -0.11 -0.28 -0.13 11 1 -0.05 0.03 -0.34 0.05 -0.03 0.35 -0.05 0.03 -0.35 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 14 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.11 0.30 -0.14 -0.11 0.29 -0.14 -0.11 0.28 -0.13 16 1 -0.05 -0.03 -0.34 -0.05 -0.03 -0.35 -0.05 -0.03 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.74108 443.32674 733.85773 X 0.99990 0.00000 0.01409 Y 0.00000 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19537 0.11803 Rotational constants (GHZ): 4.51478 4.07091 2.45925 1 imaginary frequencies ignored. Zero-point vibrational energy 372961.9 (Joules/Mol) 89.14003 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.87 385.48 540.43 557.85 632.16 (Kelvin) 700.67 745.80 1122.69 1138.78 1192.07 1270.03 1353.27 1422.64 1424.39 1441.86 1491.64 1515.60 1519.42 1621.75 1622.25 1670.17 1812.88 1829.63 1866.26 1872.78 2071.18 2118.68 2229.41 2230.84 2238.83 2315.76 4500.29 4501.78 4506.33 4507.11 4523.03 4524.87 4598.88 4603.65 4604.82 4608.02 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147974 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409009 Sum of electronic and thermal Enthalpies= -234.408064 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.855 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.848 2.184 Vibration 2 0.673 1.732 1.610 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.883410D-52 -52.053838 -119.858391 Total V=0 0.193278D+14 13.286181 30.592563 Vib (Bot) 0.234132D-64 -64.630539 -148.817315 Vib (Bot) 1 0.102719D+01 0.011649 0.026824 Vib (Bot) 2 0.722097D+00 -0.141404 -0.325595 Vib (Bot) 3 0.482823D+00 -0.316212 -0.728105 Vib (Bot) 4 0.463788D+00 -0.333681 -0.768329 Vib (Bot) 5 0.393643D+00 -0.404897 -0.932310 Vib (Bot) 6 0.341360D+00 -0.466787 -1.074817 Vib (Bot) 7 0.311864D+00 -0.506034 -1.165187 Vib (V=0) 0.512248D+01 0.709480 1.633639 Vib (V=0) 1 0.164242D+01 0.215483 0.496168 Vib (V=0) 2 0.137831D+01 0.139346 0.320857 Vib (V=0) 3 0.119507D+01 0.077392 0.178202 Vib (V=0) 4 0.118198D+01 0.072611 0.167192 Vib (V=0) 5 0.113636D+01 0.055516 0.127831 Vib (V=0) 6 0.110541D+01 0.043525 0.100220 Vib (V=0) 7 0.108929D+01 0.037142 0.085523 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129093D+06 5.110904 11.768291 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001732 0.000025188 0.000014378 2 1 0.000002283 -0.000005993 -0.000001066 3 1 -0.000004186 -0.000000389 -0.000007427 4 6 -0.000016361 -0.000000056 -0.000034891 5 6 0.000001739 -0.000025143 0.000014357 6 1 0.000005166 -0.000000003 0.000007370 7 1 0.000002285 0.000006001 -0.000001062 8 1 -0.000004200 0.000000395 -0.000007441 9 6 -0.000001663 0.000025116 -0.000014345 10 1 -0.000002289 -0.000005997 0.000001055 11 1 0.000004176 -0.000000383 0.000007424 12 6 0.000016263 -0.000000056 0.000034885 13 6 -0.000001666 -0.000025071 -0.000014328 14 1 -0.000005176 -0.000000003 -0.000007400 15 1 -0.000002293 0.000006005 0.000001051 16 1 0.000004190 0.000000389 0.000007441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034891 RMS 0.000012034 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022527 RMS 0.000005484 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 --- -0.03985 0.00455 0.00759 0.00945 0.01135 Eigenvalues --- 0.01542 0.02426 0.02543 0.03863 0.04037 Eigenvalues --- 0.04296 0.04569 0.05224 0.05363 0.05465 Eigenvalues --- 0.05730 0.05792 0.05830 0.06041 0.07182 Eigenvalues --- 0.07380 0.07580 0.08838 0.10563 0.11485 Eigenvalues --- 0.13866 0.15142 0.15274 0.34242 0.34807 Eigenvalues --- 0.34953 0.35056 0.35138 0.35231 0.35275 Eigenvalues --- 0.35528 0.35582 0.35685 0.35882 0.41741 Eigenvalues --- 0.45072 0.47077 Eigenvectors required to have negative eigenvalues: R9 R4 R13 R12 R5 1 0.56421 -0.56421 -0.11339 0.11339 -0.11339 R3 D16 D1 D38 D33 1 0.11339 0.10870 0.10870 0.10870 0.10870 Angle between quadratic step and forces= 60.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002437 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 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R2 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R4 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R5 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R6 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R7 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R8 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R9 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R10 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R11 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R13 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R14 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R15 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R16 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 A1 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A3 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A4 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A5 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 2.09357 0.00000 0.00000 -0.00001 -0.00001 2.09356 A8 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A9 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A10 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A11 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A15 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A16 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A17 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A18 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A19 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A20 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A21 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A22 2.09357 0.00000 0.00000 -0.00001 -0.00001 2.09356 A23 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A24 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A27 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A28 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A29 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D2 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D3 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D4 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D5 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D6 -1.56685 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D7 1.02923 0.00000 0.00000 0.00002 0.00002 1.02925 D8 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D9 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D10 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D11 -2.99078 0.00000 0.00000 -0.00002 -0.00002 -2.99080 D12 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D13 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D14 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D15 -0.94284 0.00000 0.00000 -0.00002 -0.00002 -0.94287 D16 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D17 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D18 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D19 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D20 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 D21 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D22 0.94284 0.00000 0.00000 0.00002 0.00002 0.94287 D23 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D24 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D25 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D26 -1.02923 0.00000 0.00000 -0.00002 -0.00002 -1.02925 D27 0.98077 0.00000 0.00000 0.00000 0.00000 0.98077 D28 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D29 0.98077 0.00000 0.00000 0.00000 0.00000 0.98077 D30 2.99078 0.00000 0.00000 0.00002 0.00002 2.99080 D31 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D32 -1.56685 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D33 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D34 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D35 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D36 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D37 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D38 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D39 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D40 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D41 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D42 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000074 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-3.758085D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9675 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4075 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(5,13) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R13 R(12,13) 1.4075 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4945 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2537 -DE/DX = 0.0 ! ! A3 A(2,1,9) 102.3893 -DE/DX = 0.0 ! ! A4 A(3,1,4) 117.9645 -DE/DX = 0.0 ! ! A5 A(3,1,9) 97.7501 -DE/DX = 0.0 ! ! A6 A(4,1,9) 103.6341 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.9525 -DE/DX = 0.0 ! ! A8 A(1,4,6) 117.6354 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.6354 -DE/DX = 0.0 ! ! A10 A(4,5,7) 118.2537 -DE/DX = 0.0 ! ! A11 A(4,5,8) 117.9645 -DE/DX = 0.0 ! ! A12 A(4,5,13) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,5,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,5,13) 102.3893 -DE/DX = 0.0 ! ! A15 A(8,5,13) 97.7501 -DE/DX = 0.0 ! ! A16 A(1,9,10) 102.3893 -DE/DX = 0.0 ! ! A17 A(1,9,11) 97.7501 -DE/DX = 0.0 ! ! A18 A(1,9,12) 103.6341 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4945 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.2537 -DE/DX = 0.0 ! ! A21 A(11,9,12) 117.9645 -DE/DX = 0.0 ! ! A22 A(9,12,13) 119.9525 -DE/DX = 0.0 ! ! A23 A(9,12,14) 117.6354 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.6354 -DE/DX = 0.0 ! ! A25 A(5,13,12) 103.6341 -DE/DX = 0.0 ! ! A26 A(5,13,15) 102.3893 -DE/DX = 0.0 ! ! A27 A(5,13,16) 97.7501 -DE/DX = 0.0 ! ! A28 A(12,13,15) 118.2537 -DE/DX = 0.0 ! ! A29 A(12,13,16) 117.9645 -DE/DX = 0.0 ! ! A30 A(15,13,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.5779 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 22.621 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -41.4284 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 163.6146 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) 65.1833 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) -89.7737 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 58.9706 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.1942 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -177.5252 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.1942 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -171.359 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 67.3101 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -177.5252 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 67.31 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.0209 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) -177.5779 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) 41.4284 -DE/DX = 0.0 ! ! D18 D(1,4,5,13) -65.1833 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) -22.621 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) -163.6146 -DE/DX = 0.0 ! ! D21 D(6,4,5,13) 89.7737 -DE/DX = 0.0 ! ! D22 D(4,5,13,12) 54.0209 -DE/DX = 0.0 ! ! D23 D(4,5,13,15) 177.5252 -DE/DX = 0.0 ! ! D24 D(4,5,13,16) -67.3101 -DE/DX = 0.0 ! ! D25 D(7,5,13,12) 177.5252 -DE/DX = 0.0 ! ! D26 D(7,5,13,15) -58.9706 -DE/DX = 0.0 ! ! D27 D(7,5,13,16) 56.1942 -DE/DX = 0.0 ! ! D28 D(8,5,13,12) -67.3101 -DE/DX = 0.0 ! ! D29 D(8,5,13,15) 56.1942 -DE/DX = 0.0 ! ! D30 D(8,5,13,16) 171.3589 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) 65.1832 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) -89.7737 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 177.5779 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 22.621 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -41.4285 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 163.6146 -DE/DX = 0.0 ! ! D37 D(9,12,13,5) -65.1833 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) -177.5779 -DE/DX = 0.0 ! ! D39 D(9,12,13,16) 41.4285 -DE/DX = 0.0 ! ! D40 D(14,12,13,5) 89.7737 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) -22.621 -DE/DX = 0.0 ! ! 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IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 2 minutes 24.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 12:34:45 2013.