Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4412. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 25-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ ams_ts_chair_hf321g.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.24975 -0.86467 2.09389 C 0.01521 -1.43359 2.15884 H -1.37665 0.19837 2.00883 H -2.13602 -1.46733 2.12656 H 0.08111 -2.50381 2.24347 C 1.20066 -0.71156 2.12171 H 2.15409 -1.19926 2.17526 H 1.19617 0.35912 2.03804 C -1.22767 -0.19861 0.00002 C 0. 0.45011 0.00001 H -1.289 -1.27081 0. H -2.14937 0.3493 0.00004 H -0.00001 1.52568 0.00002 C 1.22767 -0.19861 -0.00002 H 2.14938 0.3493 -0.00002 H 1.28901 -1.27081 -0.00005 Add virtual bond connecting atoms C9 and C1 Dist= 4.15D+00. Add virtual bond connecting atoms C9 and H3 Dist= 3.88D+00. Add virtual bond connecting atoms H11 and C1 Dist= 4.03D+00. Add virtual bond connecting atoms H12 and H3 Dist= 4.08D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.13D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.074 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0723 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.1974 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.1333 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0756 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.3885 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.0531 calculate D2E/DX2 analytically ! ! R9 R(3,12) 2.1576 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0723 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R12 R(6,14) 2.183 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.3885 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.074 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.0723 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0756 calculate D2E/DX2 analytically ! ! R17 R(10,14) 1.3885 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0723 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.1261 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.4175 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 99.1848 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 89.1216 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 117.4564 calculate D2E/DX2 analytically ! ! A6 A(3,1,11) 96.2309 calculate D2E/DX2 analytically ! ! A7 A(4,1,9) 101.9877 calculate D2E/DX2 analytically ! ! A8 A(4,1,11) 84.7035 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 117.8521 calculate D2E/DX2 analytically ! ! A10 A(1,2,6) 124.2952 calculate D2E/DX2 analytically ! ! A11 A(5,2,6) 117.8527 calculate D2E/DX2 analytically ! ! A12 A(1,3,12) 100.679 calculate D2E/DX2 analytically ! ! A13 A(2,6,7) 121.4186 calculate D2E/DX2 analytically ! ! A14 A(2,6,8) 121.1262 calculate D2E/DX2 analytically ! ! A15 A(2,6,14) 99.1338 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 117.4552 calculate D2E/DX2 analytically ! ! A17 A(7,6,14) 98.303 calculate D2E/DX2 analytically ! ! A18 A(8,6,14) 71.9455 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 98.6561 calculate D2E/DX2 analytically ! ! A20 A(1,9,12) 98.4087 calculate D2E/DX2 analytically ! ! A21 A(3,9,10) 88.5004 calculate D2E/DX2 analytically ! ! A22 A(3,9,11) 100.8893 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 121.1261 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 121.4175 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 117.4564 calculate D2E/DX2 analytically ! ! A26 A(9,10,13) 117.8521 calculate D2E/DX2 analytically ! ! A27 A(9,10,14) 124.2952 calculate D2E/DX2 analytically ! ! A28 A(13,10,14) 117.8527 calculate D2E/DX2 analytically ! ! A29 A(6,14,10) 95.6711 calculate D2E/DX2 analytically ! ! A30 A(6,14,15) 97.5102 calculate D2E/DX2 analytically ! ! A31 A(6,14,16) 76.4753 calculate D2E/DX2 analytically ! ! A32 A(10,14,15) 121.4186 calculate D2E/DX2 analytically ! ! A33 A(10,14,16) 121.1262 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 117.4552 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -180.0 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) -110.2007 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) 69.7993 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,5) -83.2495 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,6) 96.7505 calculate D2E/DX2 analytically ! ! D9 D(2,1,3,12) 111.0901 calculate D2E/DX2 analytically ! ! D10 D(4,1,3,12) -68.9099 calculate D2E/DX2 analytically ! ! D11 D(11,1,3,12) 18.3437 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,10) -49.1714 calculate D2E/DX2 analytically ! ! D13 D(2,1,9,12) -172.9173 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,10) -174.2112 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) 62.0429 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,7) -179.9996 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,8) 0.0003 calculate D2E/DX2 analytically ! ! D18 D(1,2,6,14) -74.3589 calculate D2E/DX2 analytically ! ! D19 D(5,2,6,7) 0.0005 calculate D2E/DX2 analytically ! ! D20 D(5,2,6,8) -179.9997 calculate D2E/DX2 analytically ! ! D21 D(5,2,6,14) 105.6411 calculate D2E/DX2 analytically ! ! D22 D(2,6,14,10) 57.5206 calculate D2E/DX2 analytically ! ! D23 D(2,6,14,15) -179.6953 calculate D2E/DX2 analytically ! ! D24 D(2,6,14,16) -63.1697 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,10) -178.6282 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -55.8441 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 60.6815 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,10) -62.3648 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 60.4193 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 176.9449 calculate D2E/DX2 analytically ! ! D31 D(1,9,10,13) -105.4455 calculate D2E/DX2 analytically ! ! D32 D(1,9,10,14) 74.5546 calculate D2E/DX2 analytically ! ! D33 D(3,9,10,13) -78.1734 calculate D2E/DX2 analytically ! ! D34 D(3,9,10,14) 101.8266 calculate D2E/DX2 analytically ! ! D35 D(11,9,10,13) 180.0 calculate D2E/DX2 analytically ! ! D36 D(11,9,10,14) 0.0 calculate D2E/DX2 analytically ! ! D37 D(12,9,10,13) 0.0 calculate D2E/DX2 analytically ! ! D38 D(12,9,10,14) -180.0 calculate D2E/DX2 analytically ! ! D39 D(9,10,14,6) -77.6092 calculate D2E/DX2 analytically ! ! D40 D(9,10,14,15) -179.9996 calculate D2E/DX2 analytically ! ! D41 D(9,10,14,16) 0.0003 calculate D2E/DX2 analytically ! ! D42 D(13,10,14,6) 102.3908 calculate D2E/DX2 analytically ! ! D43 D(13,10,14,15) 0.0005 calculate D2E/DX2 analytically ! ! D44 D(13,10,14,16) -179.9997 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249749 -0.864667 2.093888 2 6 0 0.015208 -1.433595 2.158841 3 1 0 -1.376655 0.198366 2.008829 4 1 0 -2.136016 -1.467325 2.126557 5 1 0 0.081111 -2.503805 2.243471 6 6 0 1.200662 -0.711561 2.121709 7 1 0 2.154092 -1.199257 2.175256 8 1 0 1.196168 0.359123 2.038044 9 6 0 -1.227674 -0.198610 0.000017 10 6 0 -0.000001 0.450107 0.000007 11 1 0 -1.289000 -1.270812 0.000001 12 1 0 -2.149370 0.349304 0.000040 13 1 0 -0.000008 1.525679 0.000023 14 6 0 1.227674 -0.198606 -0.000023 15 1 0 2.149382 0.349297 -0.000023 16 1 0 1.289006 -1.270810 -0.000045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388529 0.000000 3 H 1.073954 2.150135 0.000000 4 H 1.072256 2.151731 1.834398 0.000000 5 H 2.116680 1.075572 3.079263 2.450227 0.000000 6 C 2.455347 1.388529 2.735557 3.421202 2.116686 7 H 3.421214 2.151746 3.800950 4.298751 2.450255 8 H 2.735560 2.150138 2.578006 3.800947 3.079271 9 C 2.197366 2.780371 2.053074 2.637593 3.472740 10 C 2.770350 2.865158 2.448247 3.572299 3.710162 11 H 2.133274 2.527459 2.490293 2.297453 2.903555 12 H 2.582101 3.539004 2.157569 2.796854 4.260077 13 H 3.414656 3.663063 2.773485 4.247675 4.612633 14 C 3.311453 2.766941 3.312944 4.176888 3.414940 15 H 4.172800 3.520525 4.060936 5.117332 4.177463 16 H 3.315838 2.511942 3.646889 4.036314 2.830663 6 7 8 9 10 6 C 0.000000 7 H 1.072261 0.000000 8 H 1.073957 1.834392 0.000000 9 C 3.265197 4.143586 3.215530 0.000000 10 C 2.700497 3.477388 2.364888 1.388529 0.000000 11 H 3.318558 4.073296 3.603661 1.073954 2.150135 12 H 4.104830 5.064523 3.917420 1.072256 2.151731 13 H 3.308837 4.098422 2.635379 2.116680 1.075572 14 C 2.183025 2.567371 2.113238 2.455347 1.388529 15 H 2.554845 2.670183 2.249984 3.421214 2.151746 16 H 2.195998 2.342100 2.611343 2.735560 2.150138 11 12 13 14 15 11 H 0.000000 12 H 1.834398 0.000000 13 H 3.079263 2.450227 0.000000 14 C 2.735557 3.421202 2.116686 0.000000 15 H 3.800950 4.298751 2.450255 1.072261 0.000000 16 H 2.578006 3.800947 3.079271 1.073957 1.834392 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228927 1.084686 -0.251524 2 6 0 1.411436 -0.202285 0.236746 3 1 0 0.624366 1.268446 -1.119923 4 1 0 1.684574 1.931988 0.221973 5 1 0 2.027368 -0.325860 1.109794 6 6 0 0.850966 -1.340187 -0.328115 7 1 0 1.022837 -2.313408 0.087873 8 1 0 0.227526 -1.277564 -1.200345 9 6 0 -0.889522 1.358264 0.263980 10 6 0 -1.386257 0.170559 -0.256236 11 1 0 -0.327430 1.371421 1.178998 12 1 0 -1.051365 2.295911 -0.230347 13 1 0 -1.942021 0.218326 -1.175855 14 6 0 -1.212590 -1.074762 0.332858 15 1 0 -1.616969 -1.963762 -0.109748 16 1 0 -0.666640 -1.183147 1.251321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5314549 3.8358009 2.3481814 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5328098776 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724505. 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(RHF) = -231.561560501 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4700794. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-02 7.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-03 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.29D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-07 8.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-09 6.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-11 5.09D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-14 2.50D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 302 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17420 -11.17090 -11.17006 -11.16910 -11.16066 Alpha occ. eigenvalues -- -11.15982 -1.09877 -1.03368 -0.95856 -0.87338 Alpha occ. eigenvalues -- -0.77435 -0.74532 -0.66143 -0.64315 -0.61419 Alpha occ. eigenvalues -- -0.58740 -0.54335 -0.52408 -0.51633 -0.50340 Alpha occ. eigenvalues -- -0.45339 -0.31481 -0.26821 Alpha virt. eigenvalues -- 0.12966 0.17153 0.27352 0.28437 0.29841 Alpha virt. eigenvalues -- 0.29897 0.32240 0.36192 0.36843 0.37351 Alpha virt. eigenvalues -- 0.38680 0.39291 0.41195 0.53246 0.54706 Alpha virt. eigenvalues -- 0.58494 0.58903 0.85871 0.91034 0.91788 Alpha virt. eigenvalues -- 0.93099 0.99678 1.00465 1.03109 1.06342 Alpha virt. eigenvalues -- 1.06624 1.06931 1.13639 1.17477 1.19601 Alpha virt. eigenvalues -- 1.21436 1.28232 1.30261 1.32694 1.33920 Alpha virt. eigenvalues -- 1.37059 1.37641 1.40483 1.41915 1.43137 Alpha virt. eigenvalues -- 1.48443 1.55598 1.65501 1.65890 1.72305 Alpha virt. eigenvalues -- 1.73135 1.84942 1.99811 2.22220 2.23163 Alpha virt. eigenvalues -- 2.51420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.383611 0.443506 0.406203 0.392461 -0.038470 -0.091528 2 C 0.443506 5.293915 -0.049157 -0.046666 0.405067 0.431517 3 H 0.406203 -0.049157 0.445484 -0.020346 0.001752 0.001920 4 H 0.392461 -0.046666 -0.020346 0.458784 -0.001301 0.002280 5 H -0.038470 0.405067 0.001752 -0.001301 0.451414 -0.038827 6 C -0.091528 0.431517 0.001920 0.002280 -0.038827 5.384597 7 H 0.002316 -0.046632 -0.000004 -0.000042 -0.001302 0.391985 8 H 0.001710 -0.049499 0.001260 0.000000 0.001775 0.405994 9 C 0.025879 -0.036381 -0.025172 -0.003436 0.000210 -0.013326 10 C -0.039334 -0.032928 -0.012503 0.001051 -0.000011 -0.046684 11 H -0.019754 -0.009121 0.000444 -0.001222 0.000274 0.000455 12 H -0.005911 0.001070 -0.001925 -0.000023 -0.000008 0.000084 13 H 0.000264 0.000091 0.000384 -0.000007 0.000001 0.000173 14 C -0.011661 -0.036840 0.000380 0.000054 0.000129 0.044188 15 H 0.000071 0.001033 -0.000003 0.000000 -0.000008 -0.005876 16 H 0.000462 -0.008660 0.000047 0.000001 0.000396 -0.019339 7 8 9 10 11 12 1 C 0.002316 0.001710 0.025879 -0.039334 -0.019754 -0.005911 2 C -0.046632 -0.049499 -0.036381 -0.032928 -0.009121 0.001070 3 H -0.000004 0.001260 -0.025172 -0.012503 0.000444 -0.001925 4 H -0.000042 0.000000 -0.003436 0.001051 -0.001222 -0.000023 5 H -0.001302 0.001775 0.000210 -0.000011 0.000274 -0.000008 6 C 0.391985 0.405994 -0.013326 -0.046684 0.000455 0.000084 7 H 0.456902 -0.020226 0.000093 0.001174 -0.000002 0.000000 8 H -0.020226 0.448688 0.000475 -0.014574 0.000056 -0.000003 9 C 0.000093 0.000475 5.392682 0.445670 0.402684 0.393009 10 C 0.001174 -0.014574 0.445670 5.317673 -0.048654 -0.047133 11 H -0.000002 0.000056 0.402684 -0.048654 0.438959 -0.019722 12 H 0.000000 -0.000003 0.393009 -0.047133 -0.019722 0.458603 13 H -0.000009 0.000540 -0.038488 0.404595 0.001749 -0.001235 14 C -0.004420 -0.026134 -0.092650 0.432071 0.001768 0.002301 15 H -0.000160 -0.001252 0.002326 -0.047183 -0.000004 -0.000044 16 H -0.001031 0.001485 0.001576 -0.048755 0.001252 -0.000002 13 14 15 16 1 C 0.000264 -0.011661 0.000071 0.000462 2 C 0.000091 -0.036840 0.001033 -0.008660 3 H 0.000384 0.000380 -0.000003 0.000047 4 H -0.000007 0.000054 0.000000 0.000001 5 H 0.000001 0.000129 -0.000008 0.000396 6 C 0.000173 0.044188 -0.005876 -0.019339 7 H -0.000009 -0.004420 -0.000160 -0.001031 8 H 0.000540 -0.026134 -0.001252 0.001485 9 C -0.038488 -0.092650 0.002326 0.001576 10 C 0.404595 0.432071 -0.047183 -0.048755 11 H 0.001749 0.001768 -0.000004 0.001252 12 H -0.001235 0.002301 -0.000044 -0.000002 13 H 0.451068 -0.039206 -0.001225 0.001767 14 C -0.039206 5.384024 0.392067 0.401072 15 H -0.001225 0.392067 0.455931 -0.019657 16 H 0.001767 0.401072 -0.019657 0.439798 Mulliken charges: 1 1 C -0.449823 2 C -0.260314 3 H 0.251238 4 H 0.218414 5 H 0.218909 6 C -0.447611 7 H 0.221358 8 H 0.249706 9 C -0.455150 10 C -0.264476 11 H 0.250838 12 H 0.220940 13 H 0.219539 14 C -0.447142 15 H 0.223984 16 H 0.249589 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019829 2 C -0.041405 6 C 0.023453 9 C 0.016628 10 C -0.044937 14 C 0.026431 APT charges: 1 1 C -0.839243 2 C -0.541443 3 H 0.301684 4 H 0.548850 5 H 0.516983 6 C -0.826893 7 H 0.538739 8 H 0.297995 9 C -0.844699 10 C -0.526404 11 H 0.316479 12 H 0.533979 13 H 0.503941 14 C -0.830948 15 H 0.536528 16 H 0.314451 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.011291 2 C -0.024460 6 C 0.009841 9 C 0.005760 10 C -0.022463 14 C 0.020031 Electronic spatial extent (au): = 585.5224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0548 Y= -0.0604 Z= 0.0573 Tot= 0.0997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3768 YY= -35.2185 ZZ= -38.8296 XY= 1.3951 XZ= 5.0369 YZ= -0.7369 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9018 YY= 4.2564 ZZ= 0.6454 XY= 1.3951 XZ= 5.0369 YZ= -0.7369 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0950 YYY= -0.2621 ZZZ= 0.4029 XYY= -0.0345 XXY= -0.5967 XXZ= 0.4170 XZZ= -0.5721 YZZ= 0.1398 YYZ= 0.0175 XYZ= 0.1647 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -416.2742 YYYY= -311.3209 ZZZZ= -87.2361 XXXY= 7.0412 XXXZ= 24.5159 YYYX= 4.5101 YYYZ= -4.0019 ZZZX= 9.9908 ZZZY= -1.5193 XXYY= -118.2262 XXZZ= -80.6822 YYZZ= -71.7474 XXYZ= -0.6756 YYXZ= 9.3553 ZZXY= 0.6091 N-N= 2.295328098776D+02 E-N=-9.971380799716D+02 KE= 2.311864179394D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.915 1.324 78.347 3.390 -0.586 41.442 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 0.019352175 0.010251888 -0.014115962 2 6 -0.006797305 0.007777638 0.035559400 3 1 -0.002362608 -0.005757183 0.034816204 4 1 0.000153323 0.000074692 0.002012402 5 1 0.000088580 -0.000669087 -0.002059385 6 6 -0.010867960 0.010462369 -0.026179375 7 1 -0.000226163 0.000413911 0.005522652 8 1 0.002388597 -0.005248855 0.034160907 9 6 0.020175392 -0.009556915 0.013799209 10 6 -0.007469919 -0.006619747 -0.045112838 11 1 -0.001593341 0.006100447 -0.029192296 12 1 0.000398237 -0.000058696 -0.004637595 13 1 0.000068470 0.000721999 0.001874859 14 6 -0.014636222 -0.013200617 0.026873388 15 1 -0.000235419 -0.000151315 -0.005654334 16 1 0.001564164 0.005459472 -0.027667237 ------------------------------------------------------------------- Cartesian Forces: Max 0.045112838 RMS 0.015231039 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025765436 RMS 0.007499723 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05350 0.00548 0.00718 0.01176 0.01416 Eigenvalues --- 0.01456 0.01829 0.02099 0.02371 0.02479 Eigenvalues --- 0.02778 0.03410 0.03891 0.03989 0.05040 Eigenvalues --- 0.05494 0.06059 0.06203 0.06663 0.07334 Eigenvalues --- 0.07412 0.09047 0.10950 0.12129 0.14341 Eigenvalues --- 0.14974 0.15138 0.17026 0.32426 0.33208 Eigenvalues --- 0.35589 0.37460 0.38827 0.39023 0.39882 Eigenvalues --- 0.39926 0.40282 0.40321 0.40444 0.44541 Eigenvalues --- 0.48933 0.53810 Eigenvectors required to have negative eigenvalues: R12 R4 A22 A6 A12 1 0.51365 -0.38202 0.18803 0.17421 -0.17232 A18 D9 D17 D35 A31 1 -0.16111 0.15973 -0.15393 -0.15293 -0.15228 RFO step: Lambda0=9.783902668D-05 Lambda=-4.44424275D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.584 Iteration 1 RMS(Cart)= 0.03987118 RMS(Int)= 0.00182775 Iteration 2 RMS(Cart)= 0.00137237 RMS(Int)= 0.00091699 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00091699 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62394 -0.01639 0.00000 -0.01138 -0.01100 2.61294 R2 2.02948 -0.01011 0.00000 -0.01537 -0.01465 2.01483 R3 2.02627 -0.00011 0.00000 0.00043 0.00043 2.02670 R4 4.15242 0.00245 0.00000 -0.05387 -0.05340 4.09901 R5 4.03130 0.01647 0.00000 0.13723 0.13670 4.16800 R6 2.03254 0.00051 0.00000 0.00050 0.00050 2.03303 R7 2.62394 -0.00868 0.00000 -0.01481 -0.01501 2.60893 R8 3.87975 0.01562 0.00000 0.11865 0.11866 3.99841 R9 4.07721 0.00718 0.00000 0.07372 0.07377 4.15099 R10 2.02628 -0.00011 0.00000 0.00008 0.00008 2.02636 R11 2.02949 -0.00790 0.00000 -0.00434 -0.00434 2.02514 R12 4.12532 0.02577 0.00000 0.02775 0.02735 4.15267 R13 2.62394 -0.02053 0.00000 -0.01332 -0.01315 2.61079 R14 2.02948 -0.01025 0.00000 -0.01340 -0.01260 2.01688 R15 2.02627 -0.00167 0.00000 -0.00086 -0.00146 2.02481 R16 2.03254 0.00072 0.00000 0.00048 0.00048 2.03302 R17 2.62394 -0.01051 0.00000 -0.01640 -0.01681 2.60713 R18 2.02628 -0.00028 0.00000 0.00011 0.00011 2.02639 R19 2.02949 -0.00536 0.00000 -0.00411 -0.00411 2.02538 A1 2.11405 0.00369 0.00000 0.01560 0.01443 2.12848 A2 2.11914 -0.00108 0.00000 -0.00406 -0.00483 2.11430 A3 1.73110 0.00207 0.00000 0.01070 0.00994 1.74104 A4 1.55546 0.00288 0.00000 0.00931 0.00981 1.56528 A5 2.05000 -0.00262 0.00000 -0.01153 -0.01307 2.03693 A6 1.67955 0.00356 0.00000 0.07678 0.07558 1.75512 A7 1.78002 -0.00275 0.00000 -0.01406 -0.01383 1.76619 A8 1.47836 -0.00066 0.00000 -0.00939 -0.00889 1.46946 A9 2.05691 0.00044 0.00000 0.00104 0.00083 2.05774 A10 2.16936 -0.00084 0.00000 -0.00567 -0.00609 2.16327 A11 2.05692 0.00040 0.00000 0.00464 0.00439 2.06131 A12 1.75718 -0.00381 0.00000 -0.07971 -0.07873 1.67845 A13 2.11915 -0.00152 0.00000 -0.00162 -0.00250 2.11665 A14 2.11405 0.00211 0.00000 0.00085 -0.00199 2.11206 A15 1.73021 -0.00610 0.00000 -0.01072 -0.01074 1.71947 A16 2.04998 -0.00059 0.00000 0.00077 -0.00304 2.04694 A17 1.71571 0.00346 0.00000 0.01152 0.01146 1.72717 A18 1.25569 0.02277 0.00000 0.11590 0.11617 1.37186 A19 1.72187 0.00410 0.00000 0.01399 0.01404 1.73591 A20 1.71756 -0.00404 0.00000 -0.01450 -0.01470 1.70286 A21 1.54462 0.00590 0.00000 0.01508 0.01600 1.56062 A22 1.76085 0.00463 0.00000 0.09068 0.08981 1.85066 A23 2.11405 0.00113 0.00000 0.00436 0.00235 2.11640 A24 2.11914 -0.00116 0.00000 -0.00506 -0.00616 2.11298 A25 2.05000 0.00003 0.00000 0.00069 -0.00108 2.04892 A26 2.05691 0.00205 0.00000 0.00562 0.00547 2.06238 A27 2.16936 -0.00396 0.00000 -0.01183 -0.01272 2.15664 A28 2.05692 0.00191 0.00000 0.00621 0.00605 2.06297 A29 1.66978 -0.00076 0.00000 0.00286 0.00288 1.67265 A30 1.70187 0.00125 0.00000 0.00811 0.00815 1.71002 A31 1.33475 0.01767 0.00000 0.09802 0.09801 1.43275 A32 2.11915 -0.00173 0.00000 -0.00179 -0.00258 2.11657 A33 2.11405 0.00244 0.00000 0.00223 -0.00084 2.11322 A34 2.04998 -0.00071 0.00000 -0.00044 -0.00324 2.04674 D1 3.14159 -0.00327 0.00000 -0.05341 -0.05427 3.08732 D2 0.00000 -0.00772 0.00000 -0.09923 -0.09985 -0.09985 D3 0.00000 0.00394 0.00000 0.03797 0.03811 0.03811 D4 -3.14159 -0.00050 0.00000 -0.00786 -0.00747 3.13413 D5 -1.92337 0.00630 0.00000 0.04938 0.05010 -1.87327 D6 1.21823 0.00185 0.00000 0.00355 0.00452 1.22275 D7 -1.45298 0.00285 0.00000 0.04290 0.04213 -1.41085 D8 1.68862 -0.00160 0.00000 -0.00292 -0.00345 1.68516 D9 1.93889 0.00319 0.00000 0.04161 0.04332 1.98220 D10 -1.20270 -0.00375 0.00000 -0.04627 -0.04519 -1.24789 D11 0.32016 -0.00289 0.00000 -0.01831 -0.01865 0.30151 D12 -0.85820 -0.00054 0.00000 -0.00517 -0.00648 -0.86468 D13 -3.01798 0.00067 0.00000 0.00032 0.00031 -3.01766 D14 -3.04056 0.00080 0.00000 0.00010 -0.00012 -3.04068 D15 1.08285 0.00201 0.00000 0.00559 0.00667 1.08952 D16 -3.14159 -0.00094 0.00000 -0.00034 -0.00057 3.14103 D17 0.00000 0.02167 0.00000 0.13503 0.13464 0.13465 D18 -1.29781 -0.00137 0.00000 0.00588 0.00527 -1.29253 D19 0.00001 -0.00538 0.00000 -0.04616 -0.04624 -0.04623 D20 -3.14159 0.01723 0.00000 0.08920 0.08898 -3.05261 D21 1.84379 -0.00581 0.00000 -0.03995 -0.04039 1.80339 D22 1.00392 0.00421 0.00000 0.00751 0.00785 1.01177 D23 -3.13627 0.00251 0.00000 0.00795 0.00753 -3.12874 D24 -1.10252 0.00201 0.00000 0.00853 0.00868 -1.09384 D25 -3.11765 0.00189 0.00000 0.00612 0.00544 -3.11221 D26 -0.97466 0.00019 0.00000 0.00657 0.00513 -0.96954 D27 1.05909 -0.00030 0.00000 0.00714 0.00628 1.06537 D28 -1.08847 0.00030 0.00000 0.00379 0.00441 -1.08407 D29 1.05452 -0.00139 0.00000 0.00423 0.00409 1.05860 D30 3.08827 -0.00189 0.00000 0.00481 0.00524 3.09351 D31 -1.84037 0.00519 0.00000 0.04576 0.04657 -1.79380 D32 1.30122 -0.00041 0.00000 -0.00793 -0.00696 1.29426 D33 -1.36438 0.00241 0.00000 0.04389 0.04340 -1.32098 D34 1.77721 -0.00320 0.00000 -0.00979 -0.01013 1.76708 D35 3.14159 -0.00674 0.00000 -0.07208 -0.07273 3.06887 D36 0.00000 -0.01235 0.00000 -0.12577 -0.12626 -0.12626 D37 0.00000 0.00267 0.00000 0.03592 0.03611 0.03611 D38 -3.14159 -0.00294 0.00000 -0.01777 -0.01743 3.12417 D39 -1.35454 -0.00085 0.00000 0.01224 0.01201 -1.34252 D40 -3.14159 -0.00145 0.00000 0.00111 0.00103 -3.14055 D41 0.00000 0.01928 0.00000 0.12842 0.12820 0.12821 D42 1.78706 -0.00646 0.00000 -0.04145 -0.04154 1.74552 D43 0.00001 -0.00706 0.00000 -0.05258 -0.05252 -0.05251 D44 -3.14159 0.01367 0.00000 0.07473 0.07465 -3.06694 Item Value Threshold Converged? Maximum Force 0.025765 0.000450 NO RMS Force 0.007500 0.000300 NO Maximum Displacement 0.226829 0.001800 NO RMS Displacement 0.039751 0.001200 NO Predicted change in Energy=-2.265525D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238310 -0.844647 2.085964 2 6 0 0.017782 -1.416372 2.171131 3 1 0 -1.377568 0.212361 2.074573 4 1 0 -2.124998 -1.447385 2.112688 5 1 0 0.079860 -2.488850 2.229076 6 6 0 1.196027 -0.697768 2.134140 7 1 0 2.148212 -1.185879 2.204319 8 1 0 1.190311 0.373608 2.158077 9 6 0 -1.217094 -0.218581 0.009282 10 6 0 -0.000498 0.435537 -0.018276 11 1 0 -1.276858 -1.280795 -0.075751 12 1 0 -2.138653 0.327992 0.017277 13 1 0 -0.001670 1.511160 0.002695 14 6 0 1.215909 -0.215364 -0.009665 15 1 0 2.139077 0.329771 -0.030976 16 1 0 1.273302 -1.281962 -0.097962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382711 0.000000 3 H 1.066203 2.146880 0.000000 4 H 1.072485 2.143801 1.820676 0.000000 5 H 2.112216 1.075835 3.073192 2.441228 0.000000 6 C 2.439240 1.380587 2.730434 3.404643 2.112538 7 H 3.405727 2.143119 3.795132 4.282185 2.444673 8 H 2.718004 2.139865 2.574290 3.782770 3.071125 9 C 2.169105 2.762827 2.115866 2.599724 3.429824 10 C 2.756606 2.867648 2.515183 3.549635 3.689050 11 H 2.205612 2.596719 2.619838 2.352947 2.934673 12 H 2.542669 3.511709 2.196608 2.746433 4.212891 13 H 3.379218 3.643204 2.805824 4.208750 4.578591 14 C 3.287986 2.762933 3.354567 4.145349 3.386932 15 H 4.155411 3.521106 4.100477 5.092732 4.158466 16 H 3.356930 2.596764 3.738987 4.057436 2.880276 6 7 8 9 10 6 C 0.000000 7 H 1.072303 0.000000 8 H 1.071658 1.830768 0.000000 9 C 3.250814 4.132691 3.280793 0.000000 10 C 2.710894 3.490827 2.481607 1.381570 0.000000 11 H 3.367298 4.115681 3.716713 1.067287 2.139672 12 H 4.080855 5.045014 3.958169 1.071483 2.141153 13 H 3.294980 4.091840 2.713026 2.114073 1.075827 14 C 2.197500 2.590909 2.246475 2.433079 1.379635 15 H 2.575443 2.700708 2.386217 3.400911 2.142225 16 H 2.308578 2.464792 2.799556 2.710047 2.139795 11 12 13 14 15 11 H 0.000000 12 H 1.827441 0.000000 13 H 3.070386 2.442702 0.000000 14 C 2.711715 3.398389 2.112709 0.000000 15 H 3.776843 4.278002 2.445324 1.072318 0.000000 16 H 2.550258 3.774476 3.072005 1.071784 1.830775 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.173759 1.121790 -0.239384 2 6 0 1.414172 -0.148819 0.250151 3 1 0 0.651279 1.284418 -1.154456 4 1 0 1.579415 1.988598 0.244672 5 1 0 1.991710 -0.239410 1.153292 6 6 0 0.914793 -1.302293 -0.320935 7 1 0 1.129094 -2.267206 0.094819 8 1 0 0.403161 -1.275621 -1.262197 9 6 0 -0.930761 1.312175 0.250274 10 6 0 -1.393517 0.118234 -0.268473 11 1 0 -0.470263 1.356691 1.212076 12 1 0 -1.109572 2.240427 -0.254156 13 1 0 -1.910244 0.140758 -1.211813 14 6 0 -1.176052 -1.107304 0.326641 15 1 0 -1.551802 -2.012183 -0.109102 16 1 0 -0.727137 -1.179168 1.297224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5634688 3.8266192 2.3656069 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8250724396 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999784 0.001243 0.007657 -0.019270 Ang= 2.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724463. 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(RHF) = -231.584149129 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0015 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 0.010015689 0.008459561 -0.018104130 2 6 -0.003382771 0.002342056 0.030491906 3 1 -0.001159874 -0.000157514 0.030065258 4 1 -0.000005300 -0.000052886 0.002245986 5 1 0.000174998 -0.000376055 -0.002665385 6 6 -0.006074510 0.009451269 -0.024080516 7 1 0.000033788 0.000461531 0.003920994 8 1 0.001963223 -0.004210516 0.022414684 9 6 0.010445758 -0.009374981 0.015963296 10 6 -0.003625505 -0.001246109 -0.035892053 11 1 -0.001759900 0.001517977 -0.023887653 12 1 -0.000759201 -0.000280252 -0.005255743 13 1 0.000098709 0.000277877 0.002515910 14 6 -0.007384409 -0.010485552 0.024987762 15 1 0.000108978 -0.000370630 -0.004098929 16 1 0.001310327 0.004044225 -0.018621388 ------------------------------------------------------------------- Cartesian Forces: Max 0.035892053 RMS 0.012201221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015063962 RMS 0.004830942 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.05358 0.00684 0.00857 0.01197 0.01421 Eigenvalues --- 0.01470 0.01830 0.02098 0.02368 0.02488 Eigenvalues --- 0.02774 0.03405 0.03880 0.04003 0.05038 Eigenvalues --- 0.05484 0.06058 0.06200 0.06648 0.07319 Eigenvalues --- 0.07398 0.09029 0.10748 0.12053 0.14317 Eigenvalues --- 0.14943 0.15115 0.16993 0.32400 0.33134 Eigenvalues --- 0.35553 0.37440 0.38824 0.39023 0.39881 Eigenvalues --- 0.39922 0.40282 0.40321 0.40444 0.44516 Eigenvalues --- 0.48930 0.53865 Eigenvectors required to have negative eigenvalues: R12 R4 A22 A6 A12 1 0.50974 -0.38603 0.19004 0.17406 -0.17192 D9 D35 A18 A31 D17 1 0.16626 -0.15724 -0.15630 -0.14927 -0.14822 RFO step: Lambda0=3.407661200D-06 Lambda=-3.10984548D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.573 Iteration 1 RMS(Cart)= 0.03371451 RMS(Int)= 0.00167554 Iteration 2 RMS(Cart)= 0.00123709 RMS(Int)= 0.00092463 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00092463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61294 -0.00694 0.00000 -0.00641 -0.00604 2.60691 R2 2.01483 -0.00429 0.00000 -0.00437 -0.00357 2.01126 R3 2.02670 0.00009 0.00000 0.00065 0.00065 2.02735 R4 4.09901 -0.00024 0.00000 -0.05735 -0.05720 4.04181 R5 4.16800 0.01263 0.00000 0.13017 0.12964 4.29764 R6 2.03303 0.00024 0.00000 -0.00010 -0.00010 2.03293 R7 2.60893 -0.00343 0.00000 -0.00143 -0.00171 2.60722 R8 3.99841 0.01169 0.00000 0.12057 0.12059 4.11900 R9 4.15099 0.00631 0.00000 0.09266 0.09287 4.24386 R10 2.02636 0.00008 0.00000 0.00035 0.00035 2.02671 R11 2.02514 -0.00372 0.00000 -0.00020 -0.00020 2.02494 R12 4.15267 0.01292 0.00000 -0.04529 -0.04557 4.10711 R13 2.61079 -0.00871 0.00000 -0.00642 -0.00617 2.60462 R14 2.01688 -0.00445 0.00000 -0.00334 -0.00249 2.01439 R15 2.02481 -0.00055 0.00000 -0.00032 -0.00097 2.02384 R16 2.03302 0.00033 0.00000 -0.00014 -0.00014 2.03288 R17 2.60713 -0.00416 0.00000 -0.00167 -0.00208 2.60506 R18 2.02639 -0.00001 0.00000 0.00036 0.00036 2.02674 R19 2.02538 -0.00242 0.00000 -0.00062 -0.00062 2.02476 A1 2.12848 0.00199 0.00000 0.00585 0.00447 2.13295 A2 2.11430 -0.00077 0.00000 -0.00385 -0.00474 2.10956 A3 1.74104 0.00135 0.00000 0.00718 0.00661 1.74766 A4 1.56528 0.00190 0.00000 0.00651 0.00693 1.57221 A5 2.03693 -0.00175 0.00000 -0.00939 -0.01110 2.02583 A6 1.75512 0.00435 0.00000 0.07995 0.07894 1.83407 A7 1.76619 -0.00164 0.00000 -0.00972 -0.00952 1.75667 A8 1.46946 -0.00065 0.00000 -0.00469 -0.00409 1.46537 A9 2.05774 0.00026 0.00000 0.00262 0.00238 2.06012 A10 2.16327 -0.00070 0.00000 -0.00893 -0.00958 2.15369 A11 2.06131 0.00030 0.00000 0.00428 0.00396 2.06527 A12 1.67845 -0.00462 0.00000 -0.08568 -0.08460 1.59385 A13 2.11665 -0.00108 0.00000 -0.00340 -0.00429 2.11236 A14 2.11206 0.00063 0.00000 -0.00745 -0.01081 2.10124 A15 1.71947 -0.00311 0.00000 0.00009 0.00016 1.71963 A16 2.04694 -0.00129 0.00000 -0.00431 -0.00767 2.03927 A17 1.72717 0.00205 0.00000 0.00896 0.00881 1.73598 A18 1.37186 0.01482 0.00000 0.10801 0.10847 1.48033 A19 1.73591 0.00248 0.00000 0.00874 0.00882 1.74473 A20 1.70286 -0.00230 0.00000 -0.00818 -0.00847 1.69439 A21 1.56062 0.00340 0.00000 0.00730 0.00822 1.56884 A22 1.85066 0.00541 0.00000 0.09028 0.08942 1.94008 A23 2.11640 0.00034 0.00000 -0.00115 -0.00307 2.11333 A24 2.11298 -0.00089 0.00000 -0.00589 -0.00707 2.10591 A25 2.04892 -0.00023 0.00000 -0.00275 -0.00470 2.04422 A26 2.06238 0.00115 0.00000 0.00491 0.00464 2.06702 A27 2.15664 -0.00243 0.00000 -0.01165 -0.01264 2.14400 A28 2.06297 0.00107 0.00000 0.00402 0.00371 2.06668 A29 1.67265 -0.00020 0.00000 0.01089 0.01094 1.68360 A30 1.71002 0.00102 0.00000 0.00815 0.00809 1.71811 A31 1.43275 0.01168 0.00000 0.09231 0.09264 1.52539 A32 2.11657 -0.00108 0.00000 -0.00309 -0.00394 2.11263 A33 2.11322 0.00064 0.00000 -0.00646 -0.00987 2.10334 A34 2.04674 -0.00107 0.00000 -0.00411 -0.00683 2.03990 D1 3.08732 -0.00369 0.00000 -0.05590 -0.05646 3.03087 D2 -0.09985 -0.00750 0.00000 -0.10952 -0.10989 -0.20973 D3 0.03811 0.00340 0.00000 0.04260 0.04268 0.08080 D4 3.13413 -0.00041 0.00000 -0.01102 -0.01075 3.12338 D5 -1.87327 0.00479 0.00000 0.05108 0.05168 -1.82159 D6 1.22275 0.00097 0.00000 -0.00254 -0.00175 1.22099 D7 -1.41085 0.00294 0.00000 0.04382 0.04291 -1.36795 D8 1.68516 -0.00087 0.00000 -0.00981 -0.01052 1.67464 D9 1.98220 0.00351 0.00000 0.04717 0.04853 2.03073 D10 -1.24789 -0.00325 0.00000 -0.04696 -0.04588 -1.29378 D11 0.30151 -0.00211 0.00000 -0.01400 -0.01395 0.28756 D12 -0.86468 -0.00054 0.00000 -0.00925 -0.01053 -0.87521 D13 -3.01766 0.00038 0.00000 -0.00307 -0.00301 -3.02068 D14 -3.04068 0.00037 0.00000 -0.00432 -0.00448 -3.04516 D15 1.08952 0.00130 0.00000 0.00185 0.00303 1.09255 D16 3.14103 -0.00051 0.00000 -0.00276 -0.00282 3.13821 D17 0.13465 0.01506 0.00000 0.13286 0.13221 0.26686 D18 -1.29253 -0.00048 0.00000 0.00707 0.00657 -1.28597 D19 -0.04623 -0.00434 0.00000 -0.05652 -0.05644 -0.10267 D20 -3.05261 0.01124 0.00000 0.07910 0.07860 -2.97402 D21 1.80339 -0.00430 0.00000 -0.04670 -0.04705 1.75634 D22 1.01177 0.00235 0.00000 0.00475 0.00524 1.01702 D23 -3.12874 0.00141 0.00000 0.00582 0.00559 -3.12315 D24 -1.09384 0.00125 0.00000 0.00900 0.00911 -1.08473 D25 -3.11221 0.00090 0.00000 0.00376 0.00331 -3.10889 D26 -0.96954 -0.00004 0.00000 0.00483 0.00366 -0.96588 D27 1.06537 -0.00019 0.00000 0.00801 0.00718 1.07254 D28 -1.08407 0.00042 0.00000 0.00629 0.00660 -1.07746 D29 1.05860 -0.00053 0.00000 0.00736 0.00695 1.06555 D30 3.09351 -0.00068 0.00000 0.01055 0.01047 3.10397 D31 -1.79380 0.00411 0.00000 0.04627 0.04702 -1.74678 D32 1.29426 -0.00060 0.00000 -0.01454 -0.01367 1.28059 D33 -1.32098 0.00276 0.00000 0.04283 0.04215 -1.27883 D34 1.76708 -0.00195 0.00000 -0.01798 -0.01853 1.74854 D35 3.06887 -0.00589 0.00000 -0.06862 -0.06908 2.99979 D36 -0.12626 -0.01060 0.00000 -0.12943 -0.12976 -0.25602 D37 0.03611 0.00269 0.00000 0.04022 0.04024 0.07636 D38 3.12417 -0.00203 0.00000 -0.02059 -0.02044 3.10373 D39 -1.34252 0.00018 0.00000 0.01447 0.01419 -1.32834 D40 -3.14055 -0.00064 0.00000 -0.00157 -0.00156 3.14107 D41 0.12821 0.01374 0.00000 0.12853 0.12799 0.25620 D42 1.74552 -0.00453 0.00000 -0.04634 -0.04646 1.69906 D43 -0.05251 -0.00536 0.00000 -0.06237 -0.06221 -0.11473 D44 -3.06694 0.00902 0.00000 0.06773 0.06734 -2.99960 Item Value Threshold Converged? Maximum Force 0.015064 0.000450 NO RMS Force 0.004831 0.000300 NO Maximum Displacement 0.175127 0.001800 NO RMS Displacement 0.033534 0.001200 NO Predicted change in Energy=-1.583785D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.230072 -0.823499 2.076710 2 6 0 0.019052 -1.400228 2.177401 3 1 0 -1.375900 0.228816 2.140961 4 1 0 -2.117937 -1.425087 2.104072 5 1 0 0.079338 -2.473896 2.207499 6 6 0 1.194508 -0.679581 2.127499 7 1 0 2.145944 -1.167142 2.212854 8 1 0 1.183497 0.384801 2.250750 9 6 0 -1.210726 -0.240766 0.018881 10 6 0 -0.002196 0.420098 -0.030525 11 1 0 -1.270489 -1.291830 -0.148393 12 1 0 -2.131901 0.305434 0.027669 13 1 0 -0.004114 1.495001 0.012180 14 6 0 1.210143 -0.235388 0.000046 15 1 0 2.133902 0.308022 -0.040528 16 1 0 1.261780 -1.291927 -0.170483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379517 0.000000 3 H 1.064313 2.144996 0.000000 4 H 1.072829 2.138392 1.813112 0.000000 5 H 2.110799 1.075780 3.070310 2.436948 0.000000 6 C 2.429379 1.379681 2.726237 3.395383 2.114137 7 H 3.396191 2.139920 3.789097 4.273062 2.445097 8 H 2.704736 2.132520 2.566496 3.767848 3.064831 9 C 2.138834 2.741517 2.179682 2.563916 3.382482 10 C 2.737636 2.861638 2.576626 3.526694 3.659317 11 H 2.274215 2.661576 2.750385 2.410296 2.961342 12 H 2.507261 3.486722 2.245754 2.703026 4.167243 13 H 3.337768 3.615393 2.831383 4.167874 4.536357 14 C 3.257769 2.741610 3.389193 4.113202 3.341031 15 H 4.132718 3.508549 4.133265 5.067654 4.124795 16 H 3.388013 2.658695 3.822669 4.076006 2.906892 6 7 8 9 10 6 C 0.000000 7 H 1.072489 0.000000 8 H 1.071550 1.826545 0.000000 9 C 3.228619 4.115693 3.332399 0.000000 10 C 2.701566 3.488063 2.571250 1.378307 0.000000 11 H 3.410388 4.154883 3.819559 1.065968 2.133813 12 H 4.055187 5.024289 3.992525 1.070969 2.133584 13 H 3.261913 4.068503 2.766615 2.113964 1.075752 14 C 2.173387 2.576899 2.334741 2.420949 1.378536 15 H 2.560891 2.693323 2.481757 3.389873 2.139059 16 H 2.379121 2.545116 2.946169 2.693342 2.132664 11 12 13 14 15 11 H 0.000000 12 H 1.823260 0.000000 13 H 3.065275 2.437783 0.000000 14 C 2.700304 3.385633 2.113957 0.000000 15 H 3.763116 4.266349 2.445978 1.072507 0.000000 16 H 2.532366 3.756048 3.066402 1.071457 1.826834 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.139443 1.135702 -0.232319 2 6 0 1.408967 -0.123611 0.262206 3 1 0 0.702052 1.287178 -1.190706 4 1 0 1.519448 2.011917 0.256357 5 1 0 1.945589 -0.197690 1.191643 6 6 0 0.930269 -1.283353 -0.311699 7 1 0 1.166285 -2.243770 0.103184 8 1 0 0.528408 -1.270886 -1.304962 9 6 0 -0.940437 1.289122 0.242206 10 6 0 -1.392549 0.095732 -0.278508 11 1 0 -0.578061 1.350897 1.242783 12 1 0 -1.124579 2.212396 -0.268315 13 1 0 -1.870561 0.105763 -1.242171 14 6 0 -1.143754 -1.122095 0.317613 15 1 0 -1.510141 -2.033642 -0.112636 16 1 0 -0.790076 -1.171145 1.327825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5762254 3.8617591 2.3930248 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2969509058 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.000847 0.006281 -0.008790 Ang= 1.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724506. 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(RHF) = -231.599660364 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0014 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 0.005188494 0.006832043 -0.017989588 2 6 -0.001841824 -0.000620689 0.025538104 3 1 -0.000179101 0.001359795 0.024447763 4 1 -0.000097112 -0.000224574 0.002214843 5 1 0.000218480 -0.000198444 -0.002983862 6 6 -0.004032524 0.008027098 -0.020484147 7 1 0.000202667 0.000250551 0.002806907 8 1 0.002083714 -0.003366538 0.013874984 9 6 0.005863773 -0.008080768 0.014429800 10 6 -0.001769790 0.001317376 -0.028255789 11 1 -0.001687024 0.000126098 -0.017758172 12 1 -0.001681553 -0.000211165 -0.005372837 13 1 0.000086859 0.000059180 0.002823350 14 6 -0.004207167 -0.007905112 0.021494915 15 1 0.000299561 -0.000295987 -0.003056335 16 1 0.001552548 0.002931136 -0.011729936 ------------------------------------------------------------------- Cartesian Forces: Max 0.028255789 RMS 0.009738908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010086438 RMS 0.003183856 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05335 0.00683 0.01047 0.01274 0.01425 Eigenvalues --- 0.01499 0.01854 0.02091 0.02360 0.02515 Eigenvalues --- 0.02759 0.03400 0.03852 0.04096 0.05025 Eigenvalues --- 0.05463 0.06058 0.06194 0.06604 0.07273 Eigenvalues --- 0.07358 0.08990 0.10679 0.11886 0.14296 Eigenvalues --- 0.14855 0.15033 0.16904 0.32345 0.32912 Eigenvalues --- 0.35430 0.37375 0.38816 0.39022 0.39880 Eigenvalues --- 0.39921 0.40281 0.40320 0.40446 0.44449 Eigenvalues --- 0.48921 0.53974 Eigenvectors required to have negative eigenvalues: R12 R4 A22 A6 D9 1 -0.50585 0.39061 -0.19095 -0.17319 -0.17043 A12 D35 A18 A31 D36 1 0.17040 0.15965 0.15455 0.14835 0.14577 RFO step: Lambda0=1.351583239D-05 Lambda=-2.05717566D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.605 Iteration 1 RMS(Cart)= 0.02822916 RMS(Int)= 0.00141175 Iteration 2 RMS(Cart)= 0.00100631 RMS(Int)= 0.00085216 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00085216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60691 -0.00233 0.00000 -0.00259 -0.00233 2.60458 R2 2.01126 -0.00136 0.00000 0.00193 0.00268 2.01394 R3 2.02735 0.00026 0.00000 0.00103 0.00103 2.02838 R4 4.04181 -0.00108 0.00000 -0.05486 -0.05488 3.98693 R5 4.29764 0.00892 0.00000 0.11409 0.11368 4.41132 R6 2.03293 0.00013 0.00000 -0.00047 -0.00047 2.03246 R7 2.60722 -0.00074 0.00000 0.00536 0.00512 2.61234 R8 4.11900 0.00846 0.00000 0.12257 0.12257 4.24157 R9 4.24386 0.00569 0.00000 0.12011 0.12035 4.36421 R10 2.02671 0.00029 0.00000 0.00136 0.00136 2.02807 R11 2.02494 -0.00177 0.00000 0.00081 0.00081 2.02575 R12 4.10711 0.00522 0.00000 -0.07987 -0.08007 4.02704 R13 2.60462 -0.00295 0.00000 -0.00138 -0.00116 2.60346 R14 2.01439 -0.00155 0.00000 0.00204 0.00269 2.01708 R15 2.02384 0.00026 0.00000 0.00115 0.00060 2.02444 R16 2.03288 0.00017 0.00000 -0.00043 -0.00043 2.03244 R17 2.60506 -0.00102 0.00000 0.00590 0.00562 2.61067 R18 2.02674 0.00022 0.00000 0.00124 0.00124 2.02799 R19 2.02476 -0.00095 0.00000 0.00081 0.00081 2.02557 A1 2.13295 0.00082 0.00000 -0.00513 -0.00701 2.12594 A2 2.10956 -0.00071 0.00000 -0.00453 -0.00554 2.10402 A3 1.74766 0.00096 0.00000 0.00914 0.00888 1.75653 A4 1.57221 0.00130 0.00000 0.00808 0.00854 1.58075 A5 2.02583 -0.00104 0.00000 -0.00711 -0.00909 2.01674 A6 1.83407 0.00382 0.00000 0.08058 0.08003 1.91410 A7 1.75667 -0.00080 0.00000 -0.00512 -0.00501 1.75166 A8 1.46537 -0.00032 0.00000 0.00153 0.00199 1.46736 A9 2.06012 0.00029 0.00000 0.00420 0.00380 2.06392 A10 2.15369 -0.00087 0.00000 -0.01347 -0.01437 2.13932 A11 2.06527 0.00030 0.00000 0.00391 0.00342 2.06869 A12 1.59385 -0.00407 0.00000 -0.08807 -0.08697 1.50687 A13 2.11236 -0.00091 0.00000 -0.00755 -0.00834 2.10402 A14 2.10124 0.00006 0.00000 -0.00923 -0.01228 2.08897 A15 1.71963 -0.00117 0.00000 0.00964 0.00985 1.72948 A16 2.03927 -0.00143 0.00000 -0.01110 -0.01363 2.02564 A17 1.73598 0.00117 0.00000 0.00755 0.00740 1.74338 A18 1.48033 0.00907 0.00000 0.09082 0.09110 1.57143 A19 1.74473 0.00158 0.00000 0.00877 0.00885 1.75357 A20 1.69439 -0.00114 0.00000 0.00005 -0.00029 1.69410 A21 1.56884 0.00192 0.00000 0.00443 0.00542 1.57427 A22 1.94008 0.00454 0.00000 0.08109 0.08033 2.02042 A23 2.11333 0.00002 0.00000 -0.00595 -0.00792 2.10540 A24 2.10591 -0.00083 0.00000 -0.00698 -0.00808 2.09783 A25 2.04422 -0.00044 0.00000 -0.00691 -0.00899 2.03523 A26 2.06702 0.00068 0.00000 0.00412 0.00366 2.07068 A27 2.14400 -0.00171 0.00000 -0.01316 -0.01425 2.12975 A28 2.06668 0.00064 0.00000 0.00232 0.00178 2.06846 A29 1.68360 0.00036 0.00000 0.01993 0.02003 1.70363 A30 1.71811 0.00081 0.00000 0.00996 0.00986 1.72797 A31 1.52539 0.00716 0.00000 0.07621 0.07655 1.60194 A32 2.11263 -0.00080 0.00000 -0.00656 -0.00746 2.10518 A33 2.10334 -0.00005 0.00000 -0.00938 -0.01249 2.09086 A34 2.03990 -0.00119 0.00000 -0.01033 -0.01260 2.02730 D1 3.03087 -0.00320 0.00000 -0.05620 -0.05643 2.97443 D2 -0.20973 -0.00651 0.00000 -0.12050 -0.12056 -0.33030 D3 0.08080 0.00288 0.00000 0.05174 0.05176 0.13256 D4 3.12338 -0.00043 0.00000 -0.01255 -0.01237 3.11101 D5 -1.82159 0.00348 0.00000 0.05349 0.05399 -1.76760 D6 1.22099 0.00017 0.00000 -0.01080 -0.01014 1.21085 D7 -1.36795 0.00242 0.00000 0.04477 0.04399 -1.32396 D8 1.67464 -0.00089 0.00000 -0.01952 -0.02014 1.65449 D9 2.03073 0.00329 0.00000 0.05627 0.05709 2.08783 D10 -1.29378 -0.00249 0.00000 -0.04657 -0.04568 -1.33946 D11 0.28756 -0.00126 0.00000 -0.00711 -0.00686 0.28070 D12 -0.87521 -0.00070 0.00000 -0.01249 -0.01367 -0.88888 D13 -3.02068 0.00008 0.00000 -0.00747 -0.00743 -3.02811 D14 -3.04516 0.00000 0.00000 -0.00905 -0.00906 -3.05423 D15 1.09255 0.00079 0.00000 -0.00404 -0.00282 1.08973 D16 3.13821 -0.00014 0.00000 0.00147 0.00152 3.13973 D17 0.26686 0.01009 0.00000 0.12498 0.12431 0.39117 D18 -1.28597 0.00018 0.00000 0.01458 0.01424 -1.27173 D19 -0.10267 -0.00346 0.00000 -0.06299 -0.06276 -0.16543 D20 -2.97402 0.00677 0.00000 0.06052 0.06003 -2.91399 D21 1.75634 -0.00314 0.00000 -0.04987 -0.05004 1.70630 D22 1.01702 0.00139 0.00000 0.00209 0.00260 1.01961 D23 -3.12315 0.00084 0.00000 0.00255 0.00250 -3.12065 D24 -1.08473 0.00068 0.00000 0.00327 0.00329 -1.08144 D25 -3.10889 0.00041 0.00000 -0.00079 -0.00100 -3.10989 D26 -0.96588 -0.00014 0.00000 -0.00033 -0.00109 -0.96696 D27 1.07254 -0.00029 0.00000 0.00039 -0.00030 1.07224 D28 -1.07746 0.00022 0.00000 0.00063 0.00072 -1.07674 D29 1.06555 -0.00034 0.00000 0.00109 0.00063 1.06618 D30 3.10397 -0.00049 0.00000 0.00181 0.00142 3.10539 D31 -1.74678 0.00303 0.00000 0.04492 0.04560 -1.70117 D32 1.28059 -0.00093 0.00000 -0.02458 -0.02377 1.25683 D33 -1.27883 0.00227 0.00000 0.03783 0.03709 -1.24173 D34 1.74854 -0.00169 0.00000 -0.03167 -0.03228 1.71627 D35 2.99979 -0.00445 0.00000 -0.06078 -0.06102 2.93877 D36 -0.25602 -0.00841 0.00000 -0.13028 -0.13039 -0.38641 D37 0.07636 0.00241 0.00000 0.04841 0.04830 0.12466 D38 3.10373 -0.00154 0.00000 -0.02109 -0.02107 3.08266 D39 -1.32834 0.00081 0.00000 0.02296 0.02264 -1.30569 D40 3.14107 -0.00019 0.00000 -0.00013 -0.00007 3.14100 D41 0.25620 0.00938 0.00000 0.12254 0.12187 0.37806 D42 1.69906 -0.00314 0.00000 -0.04641 -0.04653 1.65253 D43 -0.11473 -0.00414 0.00000 -0.06951 -0.06923 -0.18396 D44 -2.99960 0.00542 0.00000 0.05317 0.05270 -2.94690 Item Value Threshold Converged? Maximum Force 0.010086 0.000450 NO RMS Force 0.003184 0.000300 NO Maximum Displacement 0.127613 0.001800 NO RMS Displacement 0.028124 0.001200 NO Predicted change in Energy=-1.073747D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223623 -0.803378 2.066570 2 6 0 0.018791 -1.388283 2.184753 3 1 0 -1.367631 0.243014 2.208366 4 1 0 -2.113929 -1.401994 2.100367 5 1 0 0.077911 -2.462185 2.185998 6 6 0 1.193070 -0.662520 2.111713 7 1 0 2.143464 -1.151295 2.209834 8 1 0 1.180879 0.389298 2.318280 9 6 0 -1.207209 -0.262436 0.027367 10 6 0 -0.005411 0.407323 -0.044373 11 1 0 -1.266520 -1.300523 -0.213847 12 1 0 -2.129018 0.283383 0.028417 13 1 0 -0.009027 1.480994 0.018613 14 6 0 1.206320 -0.253034 0.020450 15 1 0 2.129290 0.291356 -0.038280 16 1 0 1.257471 -1.296893 -0.217635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378286 0.000000 3 H 1.065730 2.140993 0.000000 4 H 1.073372 2.134433 1.809606 0.000000 5 H 2.111846 1.075529 3.067278 2.436288 0.000000 6 C 2.421215 1.382389 2.717816 3.388686 2.118464 7 H 3.388044 2.137996 3.777815 4.266173 2.446530 8 H 2.695823 2.127927 2.555070 3.756590 3.060227 9 C 2.109795 2.724871 2.244543 2.533389 3.339179 10 C 2.721381 2.862480 2.637703 3.509898 3.635323 11 H 2.334372 2.722684 2.873995 2.466573 2.986002 12 H 2.480898 3.472367 2.309441 2.670898 4.130839 13 H 3.299655 3.595231 2.858919 4.132303 4.500420 14 C 3.223989 2.717209 3.414420 4.082917 3.292909 15 H 4.107415 3.495321 4.156707 5.044417 4.091156 16 H 3.408368 2.704469 3.892038 4.092739 2.920054 6 7 8 9 10 6 C 0.000000 7 H 1.073209 0.000000 8 H 1.071979 1.819823 0.000000 9 C 3.204045 4.096369 3.372833 0.000000 10 C 2.688797 3.482586 2.643811 1.377694 0.000000 11 H 3.444540 4.186226 3.906011 1.067392 2.129755 12 H 4.033748 5.007094 4.026178 1.071285 2.128466 13 H 3.228120 4.045196 2.810008 2.115482 1.075523 14 C 2.131018 2.545293 2.386056 2.413557 1.381509 15 H 2.531572 2.671228 2.542135 3.382782 2.137857 16 H 2.415044 2.588203 3.046305 2.684171 2.128202 11 12 13 14 15 11 H 0.000000 12 H 1.819712 0.000000 13 H 3.061399 2.434899 0.000000 14 C 2.695750 3.378208 2.117528 0.000000 15 H 3.754521 4.258838 2.447626 1.073165 0.000000 16 H 2.523996 3.745146 3.062105 1.071887 1.820652 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100686 1.153136 -0.229432 2 6 0 1.407839 -0.093672 0.271367 3 1 0 0.747394 1.286768 -1.225980 4 1 0 1.458555 2.040115 0.257729 5 1 0 1.905039 -0.151644 1.223310 6 6 0 0.940338 -1.261689 -0.301500 7 1 0 1.201342 -2.215891 0.114615 8 1 0 0.634401 -1.263727 -1.328894 9 6 0 -0.953496 1.265715 0.238431 10 6 0 -1.395339 0.070210 -0.284622 11 1 0 -0.680570 1.341297 1.267570 12 1 0 -1.154999 2.185033 -0.273332 13 1 0 -1.838776 0.068711 -1.264475 14 6 0 -1.098534 -1.142510 0.306803 15 1 0 -1.455037 -2.060447 -0.119790 16 1 0 -0.826318 -1.177359 1.342962 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5852884 3.9060871 2.4197920 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7547417799 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.000672 0.004703 -0.010334 Ang= 1.30 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724521. 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(RHF) = -231.610119855 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0015 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 0.002538847 0.005060021 -0.014034166 2 6 -0.001275701 -0.001542960 0.019155840 3 1 0.000290295 0.000961129 0.017606210 4 1 -0.000159044 -0.000250299 0.001849105 5 1 0.000240810 -0.000108246 -0.002849447 6 6 -0.002376231 0.005388154 -0.016269339 7 1 0.000215656 0.000040613 0.001924865 8 1 0.001940756 -0.002073951 0.007511957 9 6 0.003417322 -0.005466066 0.010107086 10 6 -0.000937062 0.001609542 -0.020086664 11 1 -0.001462886 -0.000147146 -0.011128836 12 1 -0.002034857 -0.000187129 -0.004907399 13 1 0.000042431 -0.000000803 0.002643085 14 6 -0.002361344 -0.004843359 0.017101633 15 1 0.000312844 -0.000137291 -0.002167165 16 1 0.001608160 0.001697793 -0.006456767 ------------------------------------------------------------------- Cartesian Forces: Max 0.020086664 RMS 0.007035102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006052896 RMS 0.001972723 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05298 0.00665 0.01096 0.01335 0.01426 Eigenvalues --- 0.01530 0.01896 0.02080 0.02349 0.02550 Eigenvalues --- 0.02736 0.03379 0.03816 0.04155 0.05003 Eigenvalues --- 0.05433 0.06057 0.06180 0.06525 0.07186 Eigenvalues --- 0.07300 0.08929 0.10697 0.11654 0.14232 Eigenvalues --- 0.14672 0.14861 0.16763 0.32237 0.32584 Eigenvalues --- 0.35232 0.37263 0.38804 0.39022 0.39879 Eigenvalues --- 0.39922 0.40280 0.40318 0.40450 0.44361 Eigenvalues --- 0.48905 0.54085 Eigenvectors required to have negative eigenvalues: R12 R4 A22 D9 A6 1 0.51010 -0.38928 0.18563 0.16903 0.16714 A12 A18 D35 A31 D17 1 -0.16251 -0.15953 -0.15700 -0.15299 -0.14633 RFO step: Lambda0=7.374348630D-06 Lambda=-1.18449847D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.669 Iteration 1 RMS(Cart)= 0.02443373 RMS(Int)= 0.00119549 Iteration 2 RMS(Cart)= 0.00080918 RMS(Int)= 0.00076754 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00076754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60458 -0.00010 0.00000 0.00335 0.00352 2.60810 R2 2.01394 -0.00022 0.00000 0.00470 0.00551 2.01945 R3 2.02838 0.00033 0.00000 0.00131 0.00131 2.02969 R4 3.98693 -0.00090 0.00000 -0.06150 -0.06156 3.92537 R5 4.41132 0.00543 0.00000 0.08669 0.08654 4.49786 R6 2.03246 0.00012 0.00000 -0.00043 -0.00043 2.03202 R7 2.61234 0.00065 0.00000 0.00615 0.00600 2.61834 R8 4.24157 0.00556 0.00000 0.12276 0.12262 4.36419 R9 4.36421 0.00479 0.00000 0.15157 0.15176 4.51597 R10 2.02807 0.00035 0.00000 0.00215 0.00215 2.03022 R11 2.02575 -0.00061 0.00000 0.00124 0.00124 2.02698 R12 4.02704 0.00013 0.00000 -0.09091 -0.09108 3.93596 R13 2.60346 -0.00032 0.00000 0.00469 0.00482 2.60828 R14 2.01708 -0.00025 0.00000 0.00416 0.00453 2.02161 R15 2.02444 0.00067 0.00000 0.00195 0.00145 2.02588 R16 2.03244 0.00015 0.00000 -0.00025 -0.00025 2.03219 R17 2.61067 0.00049 0.00000 0.00679 0.00661 2.61729 R18 2.02799 0.00032 0.00000 0.00203 0.00203 2.03002 R19 2.02557 -0.00014 0.00000 0.00145 0.00145 2.02703 A1 2.12594 0.00018 0.00000 -0.01393 -0.01636 2.10958 A2 2.10402 -0.00061 0.00000 -0.00672 -0.00792 2.09610 A3 1.75653 0.00058 0.00000 0.01151 0.01136 1.76790 A4 1.58075 0.00079 0.00000 0.00744 0.00787 1.58862 A5 2.01674 -0.00062 0.00000 -0.00862 -0.01112 2.00562 A6 1.91410 0.00272 0.00000 0.08665 0.08660 2.00069 A7 1.75166 -0.00022 0.00000 -0.00174 -0.00164 1.75001 A8 1.46736 -0.00003 0.00000 0.00682 0.00719 1.47454 A9 2.06392 0.00029 0.00000 0.00336 0.00270 2.06662 A10 2.13932 -0.00082 0.00000 -0.01583 -0.01689 2.12244 A11 2.06869 0.00016 0.00000 0.00224 0.00156 2.07025 A12 1.50687 -0.00283 0.00000 -0.09348 -0.09238 1.41449 A13 2.10402 -0.00067 0.00000 -0.00992 -0.01050 2.09352 A14 2.08897 -0.00015 0.00000 -0.00738 -0.00952 2.07945 A15 1.72948 0.00001 0.00000 0.01710 0.01740 1.74687 A16 2.02564 -0.00116 0.00000 -0.01548 -0.01691 2.00872 A17 1.74338 0.00060 0.00000 0.00708 0.00699 1.75037 A18 1.57143 0.00473 0.00000 0.06319 0.06322 1.63465 A19 1.75357 0.00085 0.00000 0.00956 0.00950 1.76308 A20 1.69410 -0.00034 0.00000 0.01071 0.01039 1.70449 A21 1.57427 0.00096 0.00000 0.00256 0.00371 1.57798 A22 2.02042 0.00287 0.00000 0.06984 0.06904 2.08946 A23 2.10540 0.00000 0.00000 -0.00986 -0.01184 2.09356 A24 2.09783 -0.00061 0.00000 -0.00807 -0.00915 2.08868 A25 2.03523 -0.00064 0.00000 -0.01256 -0.01483 2.02040 A26 2.07068 0.00033 0.00000 0.00134 0.00075 2.07143 A27 2.12975 -0.00109 0.00000 -0.01308 -0.01420 2.11555 A28 2.06846 0.00028 0.00000 0.00019 -0.00048 2.06798 A29 1.70363 0.00078 0.00000 0.02724 0.02733 1.73096 A30 1.72797 0.00055 0.00000 0.01217 0.01210 1.74007 A31 1.60194 0.00370 0.00000 0.05005 0.05027 1.65222 A32 2.10518 -0.00055 0.00000 -0.00925 -0.01006 2.09512 A33 2.09086 -0.00026 0.00000 -0.00831 -0.01049 2.08036 A34 2.02730 -0.00101 0.00000 -0.01512 -0.01655 2.01075 D1 2.97443 -0.00219 0.00000 -0.05568 -0.05566 2.91878 D2 -0.33030 -0.00482 0.00000 -0.12903 -0.12885 -0.45915 D3 0.13256 0.00215 0.00000 0.06306 0.06301 0.19557 D4 3.11101 -0.00047 0.00000 -0.01030 -0.01018 3.10083 D5 -1.76760 0.00227 0.00000 0.05997 0.06046 -1.70715 D6 1.21085 -0.00036 0.00000 -0.01339 -0.01273 1.19812 D7 -1.32396 0.00169 0.00000 0.05033 0.04967 -1.27429 D8 1.65449 -0.00094 0.00000 -0.02303 -0.02352 1.63098 D9 2.08783 0.00239 0.00000 0.06489 0.06533 2.15315 D10 -1.33946 -0.00175 0.00000 -0.04792 -0.04698 -1.38643 D11 0.28070 -0.00068 0.00000 -0.00021 0.00019 0.28090 D12 -0.88888 -0.00069 0.00000 -0.01983 -0.02091 -0.90978 D13 -3.02811 -0.00017 0.00000 -0.01708 -0.01706 -3.04516 D14 -3.05423 -0.00016 0.00000 -0.01600 -0.01577 -3.07000 D15 1.08973 0.00036 0.00000 -0.01325 -0.01192 1.07781 D16 3.13973 0.00003 0.00000 0.00935 0.00938 -3.13408 D17 0.39117 0.00605 0.00000 0.10833 0.10783 0.49899 D18 -1.27173 0.00054 0.00000 0.02588 0.02564 -1.24610 D19 -0.16543 -0.00259 0.00000 -0.06411 -0.06386 -0.22929 D20 -2.91399 0.00343 0.00000 0.03487 0.03459 -2.87940 D21 1.70630 -0.00208 0.00000 -0.04758 -0.04760 1.65869 D22 1.01961 0.00061 0.00000 -0.00862 -0.00835 1.01126 D23 -3.12065 0.00039 0.00000 -0.00764 -0.00757 -3.12822 D24 -1.08144 0.00014 0.00000 -0.01197 -0.01206 -1.09350 D25 -3.10989 0.00009 0.00000 -0.01160 -0.01166 -3.12155 D26 -0.96696 -0.00013 0.00000 -0.01061 -0.01088 -0.97784 D27 1.07224 -0.00038 0.00000 -0.01494 -0.01537 1.05688 D28 -1.07674 -0.00012 0.00000 -0.01442 -0.01454 -1.09127 D29 1.06618 -0.00034 0.00000 -0.01344 -0.01375 1.05243 D30 3.10539 -0.00058 0.00000 -0.01777 -0.01824 3.08715 D31 -1.70117 0.00193 0.00000 0.04519 0.04588 -1.65529 D32 1.25683 -0.00105 0.00000 -0.02822 -0.02737 1.22946 D33 -1.24173 0.00143 0.00000 0.03400 0.03318 -1.20856 D34 1.71627 -0.00155 0.00000 -0.03941 -0.04008 1.67619 D35 2.93877 -0.00271 0.00000 -0.04911 -0.04911 2.88966 D36 -0.38641 -0.00569 0.00000 -0.12252 -0.12237 -0.50878 D37 0.12466 0.00186 0.00000 0.06156 0.06136 0.18601 D38 3.08266 -0.00112 0.00000 -0.01185 -0.01190 3.07076 D39 -1.30569 0.00097 0.00000 0.03447 0.03413 -1.27156 D40 3.14100 -0.00003 0.00000 0.00494 0.00502 -3.13717 D41 0.37806 0.00571 0.00000 0.10746 0.10688 0.48494 D42 1.65253 -0.00200 0.00000 -0.03872 -0.03885 1.61368 D43 -0.18396 -0.00300 0.00000 -0.06826 -0.06797 -0.25193 D44 -2.94690 0.00274 0.00000 0.03426 0.03390 -2.91300 Item Value Threshold Converged? Maximum Force 0.006053 0.000450 NO RMS Force 0.001973 0.000300 NO Maximum Displacement 0.129316 0.001800 NO RMS Displacement 0.024432 0.001200 NO Predicted change in Energy=-6.433661D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218805 -0.780351 2.054245 2 6 0 0.016588 -1.379663 2.193642 3 1 0 -1.353662 0.256127 2.276797 4 1 0 -2.113299 -1.373121 2.100330 5 1 0 0.070688 -2.453189 2.163869 6 6 0 1.191864 -0.652907 2.091930 7 1 0 2.139463 -1.147882 2.198116 8 1 0 1.188646 0.385708 2.359910 9 6 0 -1.205757 -0.285951 0.036764 10 6 0 -0.010124 0.396853 -0.059747 11 1 0 -1.261631 -1.310566 -0.265717 12 1 0 -2.130020 0.256847 0.016672 13 1 0 -0.020121 1.469165 0.020942 14 6 0 1.203380 -0.262277 0.046101 15 1 0 2.122753 0.288432 -0.027820 16 1 0 1.264867 -1.294399 -0.239442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380146 0.000000 3 H 1.068646 2.135488 0.000000 4 H 1.074066 2.131941 1.806278 0.000000 5 H 2.114993 1.075300 3.062992 2.437290 0.000000 6 C 2.414330 1.385566 2.709284 3.382733 2.122081 7 H 3.381382 2.135495 3.765548 4.259845 2.446391 8 H 2.692387 2.125535 2.546964 3.750160 3.057384 9 C 2.077217 2.709697 2.309431 2.502773 3.294056 10 C 2.704753 2.869580 2.698952 3.496010 3.615763 11 H 2.380166 2.772556 2.987872 2.515438 2.997257 12 H 2.461260 3.467751 2.389749 2.645507 4.098520 13 H 3.260597 3.582987 2.887677 4.096808 4.470486 14 C 3.188735 2.696101 3.432669 4.056377 3.250850 15 H 4.079621 3.486167 4.171063 5.023337 4.065827 16 H 3.419630 2.735940 3.948706 4.110077 2.923142 6 7 8 9 10 6 C 0.000000 7 H 1.074346 0.000000 8 H 1.072634 1.811664 0.000000 9 C 3.179143 4.074906 3.403130 0.000000 10 C 2.678897 3.479206 2.700354 1.380244 0.000000 11 H 3.465640 4.202902 3.971791 1.069791 2.126964 12 H 4.021102 4.996043 4.064592 1.072052 2.125888 13 H 3.203293 4.031479 2.847063 2.118116 1.075390 14 C 2.082821 2.508330 2.402876 2.409271 1.385008 15 H 2.499203 2.649163 2.565789 3.378323 2.135869 16 H 2.419119 2.593853 3.095997 2.682767 2.125612 11 12 13 14 15 11 H 0.000000 12 H 1.814009 0.000000 13 H 3.057847 2.433394 0.000000 14 C 2.696743 3.373709 2.120254 0.000000 15 H 3.750660 4.253122 2.447124 1.074239 0.000000 16 H 2.526686 3.741285 3.058803 1.072656 1.812762 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.050193 1.177201 -0.233323 2 6 0 1.410758 -0.053611 0.276480 3 1 0 0.781704 1.287389 -1.261805 4 1 0 1.386179 2.077964 0.245589 5 1 0 1.870073 -0.090283 1.248053 6 6 0 0.956296 -1.234690 -0.287711 7 1 0 1.248224 -2.178213 0.135091 8 1 0 0.723491 -1.257872 -1.334519 9 6 0 -0.971272 1.237561 0.240881 10 6 0 -1.401735 0.036598 -0.285867 11 1 0 -0.773842 1.320954 1.288985 12 1 0 -1.208917 2.153598 -0.262801 13 1 0 -1.816431 0.027186 -1.278038 14 6 0 -1.043257 -1.170098 0.291737 15 1 0 -1.385654 -2.093967 -0.136303 16 1 0 -0.830722 -1.204524 1.342563 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5940316 3.9544600 2.4439508 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2087547070 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 0.000508 0.003023 -0.013607 Ang= 1.60 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724548. 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(RHF) = -231.616342189 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0015 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 0.000777278 0.003027739 -0.008404820 2 6 -0.000964418 -0.001247694 0.011504959 3 1 0.000403889 0.000393433 0.010055637 4 1 -0.000216610 -0.000311395 0.001282592 5 1 0.000239812 -0.000097143 -0.002218875 6 6 -0.000691217 0.002684206 -0.010552316 7 1 0.000116438 -0.000077865 0.001062912 8 1 0.001389033 -0.000815381 0.003318729 9 6 0.001876670 -0.002383310 0.005511157 10 6 -0.000545844 0.000906461 -0.011512315 11 1 -0.001039832 -0.000472294 -0.005024765 12 1 -0.002039377 -0.000022862 -0.003830129 13 1 -0.000019234 0.000032201 0.001925710 14 6 -0.000764100 -0.002248214 0.010990268 15 1 0.000206002 -0.000014235 -0.001171948 16 1 0.001271510 0.000646353 -0.002936796 ------------------------------------------------------------------- Cartesian Forces: Max 0.011512315 RMS 0.004128376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003379518 RMS 0.001068665 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05229 0.00658 0.01109 0.01361 0.01423 Eigenvalues --- 0.01552 0.01928 0.02072 0.02338 0.02621 Eigenvalues --- 0.02717 0.03353 0.03781 0.04142 0.04976 Eigenvalues --- 0.05397 0.06043 0.06146 0.06408 0.07053 Eigenvalues --- 0.07243 0.08856 0.10668 0.11389 0.14108 Eigenvalues --- 0.14396 0.14581 0.16593 0.31945 0.32285 Eigenvalues --- 0.34967 0.37141 0.38792 0.39021 0.39878 Eigenvalues --- 0.39924 0.40279 0.40315 0.40452 0.44278 Eigenvalues --- 0.48882 0.54191 Eigenvectors required to have negative eigenvalues: R12 R4 A22 A18 D9 1 0.51806 -0.38608 0.17849 -0.16528 0.16384 A6 A31 D35 D17 A12 1 0.15919 -0.15769 -0.15279 -0.15205 -0.15143 RFO step: Lambda0=5.011680280D-05 Lambda=-4.90372489D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.846 Iteration 1 RMS(Cart)= 0.02542577 RMS(Int)= 0.00106300 Iteration 2 RMS(Cart)= 0.00074229 RMS(Int)= 0.00068844 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00068844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60810 0.00091 0.00000 0.00914 0.00925 2.61735 R2 2.01945 0.00020 0.00000 0.00667 0.00762 2.02706 R3 2.02969 0.00041 0.00000 0.00190 0.00190 2.03160 R4 3.92537 -0.00048 0.00000 -0.06807 -0.06810 3.85727 R5 4.49786 0.00239 0.00000 0.04367 0.04395 4.54181 R6 2.03202 0.00017 0.00000 0.00014 0.00014 2.03217 R7 2.61834 0.00128 0.00000 0.00490 0.00486 2.62320 R8 4.36419 0.00289 0.00000 0.11638 0.11593 4.48012 R9 4.51597 0.00338 0.00000 0.18524 0.18533 4.70130 R10 2.03022 0.00024 0.00000 0.00228 0.00228 2.03250 R11 2.02698 0.00004 0.00000 0.00186 0.00186 2.02885 R12 3.93596 -0.00196 0.00000 -0.08590 -0.08603 3.84993 R13 2.60828 0.00074 0.00000 0.00982 0.00986 2.61814 R14 2.02161 0.00041 0.00000 0.00500 0.00499 2.02660 R15 2.02588 0.00103 0.00000 0.00305 0.00260 2.02848 R16 2.03219 0.00018 0.00000 0.00033 0.00033 2.03252 R17 2.61729 0.00120 0.00000 0.00548 0.00537 2.62266 R18 2.03002 0.00025 0.00000 0.00230 0.00230 2.03231 R19 2.02703 0.00023 0.00000 0.00183 0.00183 2.02885 A1 2.10958 -0.00007 0.00000 -0.01969 -0.02220 2.08738 A2 2.09610 -0.00042 0.00000 -0.01053 -0.01179 2.08431 A3 1.76790 0.00020 0.00000 0.00986 0.00966 1.77755 A4 1.58862 0.00034 0.00000 0.00114 0.00127 1.58989 A5 2.00562 -0.00034 0.00000 -0.01217 -0.01502 1.99060 A6 2.00069 0.00153 0.00000 0.09244 0.09287 2.09356 A7 1.75001 0.00014 0.00000 0.00223 0.00238 1.75239 A8 1.47454 0.00007 0.00000 0.01109 0.01142 1.48596 A9 2.06662 0.00017 0.00000 -0.00003 -0.00090 2.06572 A10 2.12244 -0.00043 0.00000 -0.01418 -0.01522 2.10721 A11 2.07025 -0.00009 0.00000 -0.00169 -0.00252 2.06773 A12 1.41449 -0.00142 0.00000 -0.09527 -0.09439 1.32010 A13 2.09352 -0.00033 0.00000 -0.01057 -0.01091 2.08261 A14 2.07945 -0.00019 0.00000 -0.00370 -0.00491 2.07454 A15 1.74687 0.00040 0.00000 0.02059 0.02077 1.76764 A16 2.00872 -0.00069 0.00000 -0.01537 -0.01598 1.99275 A17 1.75037 0.00022 0.00000 0.00496 0.00499 1.75536 A18 1.63465 0.00195 0.00000 0.03751 0.03741 1.67206 A19 1.76308 0.00034 0.00000 0.00809 0.00775 1.77082 A20 1.70449 0.00014 0.00000 0.02622 0.02608 1.73057 A21 1.57798 0.00040 0.00000 0.00003 0.00113 1.57911 A22 2.08946 0.00117 0.00000 0.04920 0.04824 2.13770 A23 2.09356 0.00010 0.00000 -0.01094 -0.01239 2.08118 A24 2.08868 -0.00026 0.00000 -0.00873 -0.00975 2.07893 A25 2.02040 -0.00067 0.00000 -0.01907 -0.02123 1.99917 A26 2.07143 0.00000 0.00000 -0.00351 -0.00404 2.06739 A27 2.11555 -0.00045 0.00000 -0.00922 -0.01019 2.10536 A28 2.06798 0.00004 0.00000 -0.00253 -0.00315 2.06483 A29 1.73096 0.00074 0.00000 0.03028 0.03015 1.76110 A30 1.74007 0.00024 0.00000 0.01160 0.01166 1.75173 A31 1.65222 0.00149 0.00000 0.02604 0.02617 1.67839 A32 2.09512 -0.00024 0.00000 -0.01087 -0.01146 2.08366 A33 2.08036 -0.00026 0.00000 -0.00457 -0.00578 2.07458 A34 2.01075 -0.00064 0.00000 -0.01613 -0.01682 1.99393 D1 2.91878 -0.00102 0.00000 -0.04517 -0.04499 2.87378 D2 -0.45915 -0.00269 0.00000 -0.12279 -0.12247 -0.58162 D3 0.19557 0.00134 0.00000 0.07519 0.07505 0.27062 D4 3.10083 -0.00033 0.00000 -0.00243 -0.00243 3.09841 D5 -1.70715 0.00120 0.00000 0.07006 0.07051 -1.63663 D6 1.19812 -0.00047 0.00000 -0.00756 -0.00697 1.19115 D7 -1.27429 0.00105 0.00000 0.06127 0.06076 -1.21353 D8 1.63098 -0.00062 0.00000 -0.01635 -0.01672 1.61425 D9 2.15315 0.00126 0.00000 0.06494 0.06513 2.21828 D10 -1.38643 -0.00101 0.00000 -0.04906 -0.04796 -1.43439 D11 0.28090 -0.00032 0.00000 0.00548 0.00617 0.28707 D12 -0.90978 -0.00036 0.00000 -0.02875 -0.02958 -0.93936 D13 -3.04516 -0.00023 0.00000 -0.03008 -0.03012 -3.07529 D14 -3.07000 -0.00003 0.00000 -0.02167 -0.02113 -3.09113 D15 1.07781 0.00010 0.00000 -0.02300 -0.02168 1.05613 D16 -3.13408 0.00006 0.00000 0.01765 0.01767 -3.11641 D17 0.49899 0.00296 0.00000 0.08887 0.08859 0.58759 D18 -1.24610 0.00048 0.00000 0.03339 0.03326 -1.21284 D19 -0.22929 -0.00158 0.00000 -0.05991 -0.05969 -0.28897 D20 -2.87940 0.00132 0.00000 0.01131 0.01123 -2.86817 D21 1.65869 -0.00116 0.00000 -0.04417 -0.04410 1.61459 D22 1.01126 0.00001 0.00000 -0.02580 -0.02573 0.98553 D23 -3.12822 0.00005 0.00000 -0.02448 -0.02436 3.13061 D24 -1.09350 -0.00022 0.00000 -0.03300 -0.03311 -1.12660 D25 -3.12155 -0.00013 0.00000 -0.02859 -0.02860 3.13304 D26 -0.97784 -0.00009 0.00000 -0.02727 -0.02723 -1.00508 D27 1.05688 -0.00035 0.00000 -0.03578 -0.03598 1.02090 D28 -1.09127 -0.00034 0.00000 -0.03482 -0.03501 -1.12628 D29 1.05243 -0.00030 0.00000 -0.03350 -0.03364 1.01879 D30 3.08715 -0.00057 0.00000 -0.04202 -0.04239 3.04477 D31 -1.65529 0.00094 0.00000 0.04439 0.04501 -1.61028 D32 1.22946 -0.00083 0.00000 -0.02409 -0.02333 1.20612 D33 -1.20856 0.00069 0.00000 0.02947 0.02858 -1.17998 D34 1.67619 -0.00108 0.00000 -0.03901 -0.03976 1.63643 D35 2.88966 -0.00107 0.00000 -0.02635 -0.02615 2.86351 D36 -0.50878 -0.00284 0.00000 -0.09483 -0.09449 -0.60328 D37 0.18601 0.00123 0.00000 0.07808 0.07785 0.26386 D38 3.07076 -0.00054 0.00000 0.00961 0.00951 3.08026 D39 -1.27156 0.00073 0.00000 0.04391 0.04366 -1.22790 D40 -3.13717 0.00005 0.00000 0.01388 0.01401 -3.12316 D41 0.48494 0.00286 0.00000 0.09146 0.09111 0.57606 D42 1.61368 -0.00104 0.00000 -0.02457 -0.02471 1.58897 D43 -0.25193 -0.00173 0.00000 -0.05460 -0.05436 -0.30629 D44 -2.91300 0.00109 0.00000 0.02298 0.02274 -2.89026 Item Value Threshold Converged? Maximum Force 0.003380 0.000450 NO RMS Force 0.001069 0.000300 NO Maximum Displacement 0.123406 0.001800 NO RMS Displacement 0.025407 0.001200 NO Predicted change in Energy=-2.834411D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216271 -0.751518 2.041062 2 6 0 0.011595 -1.371964 2.201471 3 1 0 -1.336543 0.271000 2.342101 4 1 0 -2.116024 -1.336282 2.106483 5 1 0 0.054518 -2.444421 2.134950 6 6 0 1.192003 -0.653111 2.071800 7 1 0 2.133329 -1.162489 2.177888 8 1 0 1.210237 0.373991 2.383875 9 6 0 -1.206422 -0.311947 0.047798 10 6 0 -0.016291 0.386780 -0.074136 11 1 0 -1.254559 -1.328026 -0.291877 12 1 0 -2.134903 0.223209 -0.013654 13 1 0 -0.038976 1.457954 0.020245 14 6 0 1.202237 -0.261128 0.072595 15 1 0 2.113587 0.303991 -0.009155 16 1 0 1.287311 -1.283212 -0.244853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385041 0.000000 3 H 1.072676 2.129926 0.000000 4 H 1.075074 2.130037 1.801795 0.000000 5 H 2.118878 1.075376 3.058019 2.437219 0.000000 6 C 2.410479 1.388138 2.705658 3.378012 2.122888 7 H 3.377490 2.132179 3.757907 4.253505 2.442672 8 H 2.696708 2.125646 2.549204 3.750466 3.056321 9 C 2.041181 2.691748 2.370777 2.472816 3.239386 10 C 2.685095 2.876168 2.755843 3.483234 3.591765 11 H 2.403421 2.796759 3.082442 2.548395 2.974813 12 H 2.452720 3.472580 2.487820 2.631986 4.065258 13 H 3.217374 3.573338 2.912655 4.058851 4.439511 14 C 3.156663 2.680241 3.446625 4.037760 3.215172 15 H 4.050363 3.480526 4.175271 5.005599 4.048546 16 H 3.431622 2.760404 3.999065 4.136942 2.920899 6 7 8 9 10 6 C 0.000000 7 H 1.075554 0.000000 8 H 1.073621 1.804245 0.000000 9 C 3.156805 4.051499 3.430453 0.000000 10 C 2.673273 3.477458 2.747063 1.385460 0.000000 11 H 3.468162 4.195823 4.016432 1.072433 2.126330 12 H 4.023104 4.994079 4.118355 1.073427 2.125778 13 H 3.190735 4.030020 2.884833 2.120434 1.075563 14 C 2.037296 2.472174 2.396968 2.409323 1.387850 15 H 2.468954 2.633271 2.558815 3.377141 2.132477 16 H 2.402706 2.569046 3.108452 2.692157 2.125418 11 12 13 14 15 11 H 0.000000 12 H 1.805199 0.000000 13 H 3.055609 2.432829 0.000000 14 C 2.703138 3.373207 2.120990 0.000000 15 H 3.753374 4.249260 2.442544 1.075454 0.000000 16 H 2.542700 3.746240 3.056683 1.073623 1.804854 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 0.990390 1.205048 -0.245209 2 6 0 1.413156 -0.005565 0.278264 3 1 0 0.804040 1.290848 -1.298084 4 1 0 1.307512 2.121045 0.219728 5 1 0 1.831537 -0.015481 1.268866 6 6 0 0.979390 -1.205290 -0.268942 7 1 0 1.303405 -2.132168 0.170066 8 1 0 0.801185 -1.258197 -1.326346 9 6 0 -0.989914 1.206846 0.249577 10 6 0 -1.407765 -0.002090 -0.282752 11 1 0 -0.841396 1.289653 1.308444 12 1 0 -1.285426 2.119557 -0.231959 13 1 0 -1.800589 -0.012710 -1.283958 14 6 0 -0.985028 -1.202376 0.271083 15 1 0 -1.307992 -2.129172 -0.168628 16 1 0 -0.813641 -1.252807 1.329738 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5967938 4.0073849 2.4648880 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6348223348 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 0.000333 0.001778 -0.015734 Ang= 1.81 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724608. 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(RHF) = -231.619020240 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0016 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 -0.000584461 0.000954851 -0.002267729 2 6 -0.000450569 -0.000546201 0.003653607 3 1 0.000394725 -0.000004277 0.002560004 4 1 -0.000207626 -0.000366678 0.000447316 5 1 0.000179960 -0.000114942 -0.001036574 6 6 0.000479840 0.000780774 -0.003673188 7 1 0.000004249 -0.000057655 0.000292491 8 1 0.000544975 -0.000109432 0.000860058 9 6 0.000920772 0.000252001 0.001784102 10 6 -0.000242585 0.000234848 -0.003749463 11 1 -0.000314480 -0.000755680 -0.000528373 12 1 -0.001583912 0.000253440 -0.001788714 13 1 -0.000053655 0.000059711 0.000714837 14 6 0.000304306 -0.000671998 0.003804464 15 1 0.000051755 0.000030072 -0.000204433 16 1 0.000556708 0.000061166 -0.000868405 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804464 RMS 0.001335105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001367320 RMS 0.000401773 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05151 0.00667 0.01114 0.01372 0.01416 Eigenvalues --- 0.01571 0.01928 0.02047 0.02327 0.02658 Eigenvalues --- 0.02767 0.03328 0.03752 0.04108 0.04947 Eigenvalues --- 0.05353 0.05994 0.06065 0.06294 0.06906 Eigenvalues --- 0.07192 0.08778 0.10561 0.11143 0.13851 Eigenvalues --- 0.14132 0.14244 0.16429 0.31407 0.32122 Eigenvalues --- 0.34681 0.37020 0.38782 0.39020 0.39877 Eigenvalues --- 0.39924 0.40278 0.40313 0.40452 0.44212 Eigenvalues --- 0.48855 0.54259 Eigenvectors required to have negative eigenvalues: R12 R4 A22 A18 A31 1 0.52569 -0.38335 0.17286 -0.16815 -0.15948 D9 D17 A6 D35 D41 1 0.15911 -0.15620 0.15332 -0.14996 -0.14337 RFO step: Lambda0=2.971745458D-05 Lambda=-6.19564092D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01800133 RMS(Int)= 0.00029952 Iteration 2 RMS(Cart)= 0.00025509 RMS(Int)= 0.00014061 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61735 0.00099 0.00000 0.00792 0.00794 2.62529 R2 2.02706 0.00011 0.00000 0.00355 0.00381 2.03088 R3 2.03160 0.00040 0.00000 0.00159 0.00159 2.03318 R4 3.85727 -0.00001 0.00000 -0.03491 -0.03496 3.82231 R5 4.54181 0.00021 0.00000 -0.01145 -0.01126 4.53055 R6 2.03217 0.00019 0.00000 0.00070 0.00070 2.03287 R7 2.62320 0.00112 0.00000 0.00119 0.00118 2.62438 R8 4.48012 0.00056 0.00000 0.04685 0.04668 4.52680 R9 4.70130 0.00137 0.00000 0.11235 0.11232 4.81361 R10 2.03250 0.00006 0.00000 0.00086 0.00086 2.03336 R11 2.02885 0.00015 0.00000 0.00127 0.00127 2.03012 R12 3.84993 -0.00121 0.00000 -0.02965 -0.02966 3.82027 R13 2.61814 0.00071 0.00000 0.00736 0.00737 2.62551 R14 2.02660 0.00065 0.00000 0.00279 0.00271 2.02931 R15 2.02848 0.00118 0.00000 0.00371 0.00366 2.03215 R16 2.03252 0.00012 0.00000 0.00048 0.00048 2.03299 R17 2.62266 0.00108 0.00000 0.00161 0.00159 2.62424 R18 2.03231 0.00008 0.00000 0.00098 0.00098 2.03329 R19 2.02885 0.00024 0.00000 0.00103 0.00103 2.02988 A1 2.08738 -0.00007 0.00000 -0.01106 -0.01145 2.07593 A2 2.08431 -0.00016 0.00000 -0.00749 -0.00771 2.07660 A3 1.77755 -0.00010 0.00000 0.00065 0.00058 1.77813 A4 1.58989 -0.00007 0.00000 -0.00922 -0.00928 1.58061 A5 1.99060 0.00002 0.00000 -0.00480 -0.00541 1.98519 A6 2.09356 0.00042 0.00000 0.04671 0.04686 2.14042 A7 1.75239 0.00024 0.00000 0.00240 0.00239 1.75478 A8 1.48596 0.00003 0.00000 0.00722 0.00724 1.49320 A9 2.06572 0.00001 0.00000 -0.00278 -0.00301 2.06271 A10 2.10721 0.00005 0.00000 -0.00445 -0.00473 2.10248 A11 2.06773 -0.00022 0.00000 -0.00369 -0.00391 2.06381 A12 1.32010 -0.00015 0.00000 -0.04596 -0.04587 1.27424 A13 2.08261 -0.00004 0.00000 -0.00505 -0.00507 2.07754 A14 2.07454 -0.00011 0.00000 0.00009 -0.00002 2.07452 A15 1.76764 0.00019 0.00000 0.01086 0.01077 1.77841 A16 1.99275 -0.00022 0.00000 -0.00530 -0.00535 1.98740 A17 1.75536 0.00002 0.00000 0.00014 0.00021 1.75557 A18 1.67206 0.00047 0.00000 0.00791 0.00790 1.67996 A19 1.77082 0.00018 0.00000 0.00470 0.00449 1.77531 A20 1.73057 0.00017 0.00000 0.02415 0.02420 1.75477 A21 1.57911 0.00020 0.00000 -0.00161 -0.00144 1.57766 A22 2.13770 -0.00013 0.00000 0.00666 0.00636 2.14406 A23 2.08118 0.00011 0.00000 -0.00536 -0.00547 2.07570 A24 2.07893 0.00008 0.00000 -0.00298 -0.00327 2.07567 A25 1.99917 -0.00035 0.00000 -0.01221 -0.01260 1.98657 A26 2.06739 -0.00014 0.00000 -0.00459 -0.00468 2.06271 A27 2.10536 -0.00006 0.00000 -0.00197 -0.00216 2.10320 A28 2.06483 0.00004 0.00000 -0.00170 -0.00182 2.06301 A29 1.76110 0.00035 0.00000 0.01631 0.01614 1.77724 A30 1.75173 -0.00001 0.00000 0.00356 0.00364 1.75537 A31 1.67839 0.00032 0.00000 0.00334 0.00339 1.68177 A32 2.08366 -0.00001 0.00000 -0.00593 -0.00601 2.07765 A33 2.07458 -0.00014 0.00000 -0.00027 -0.00039 2.07419 A34 1.99393 -0.00021 0.00000 -0.00644 -0.00651 1.98742 D1 2.87378 0.00002 0.00000 -0.00566 -0.00562 2.86817 D2 -0.58162 -0.00056 0.00000 -0.04546 -0.04542 -0.62704 D3 0.27062 0.00045 0.00000 0.04368 0.04363 0.31425 D4 3.09841 -0.00013 0.00000 0.00388 0.00382 3.10223 D5 -1.63663 0.00029 0.00000 0.04345 0.04355 -1.59308 D6 1.19115 -0.00029 0.00000 0.00365 0.00375 1.19489 D7 -1.21353 0.00045 0.00000 0.04037 0.04027 -1.17326 D8 1.61425 -0.00013 0.00000 0.00057 0.00046 1.61472 D9 2.21828 0.00021 0.00000 0.02679 0.02673 2.24501 D10 -1.43439 -0.00025 0.00000 -0.02070 -0.02061 -1.45501 D11 0.28707 0.00003 0.00000 0.01055 0.01086 0.29793 D12 -0.93936 0.00005 0.00000 -0.02176 -0.02184 -0.96121 D13 -3.07529 -0.00015 0.00000 -0.02834 -0.02842 -3.10371 D14 -3.09113 0.00017 0.00000 -0.01477 -0.01459 -3.10572 D15 1.05613 -0.00003 0.00000 -0.02136 -0.02117 1.03496 D16 -3.11641 0.00003 0.00000 0.01400 0.01403 -3.10237 D17 0.58759 0.00081 0.00000 0.03542 0.03539 0.62298 D18 -1.21284 0.00017 0.00000 0.01933 0.01934 -1.19350 D19 -0.28897 -0.00051 0.00000 -0.02569 -0.02564 -0.31462 D20 -2.86817 0.00026 0.00000 -0.00427 -0.00428 -2.87245 D21 1.61459 -0.00037 0.00000 -0.02036 -0.02034 1.59425 D22 0.98553 -0.00017 0.00000 -0.02652 -0.02652 0.95901 D23 3.13061 -0.00007 0.00000 -0.02606 -0.02604 3.10457 D24 -1.12660 -0.00020 0.00000 -0.03114 -0.03116 -1.15776 D25 3.13304 -0.00014 0.00000 -0.02809 -0.02809 3.10494 D26 -1.00508 -0.00004 0.00000 -0.02764 -0.02761 -1.03269 D27 1.02090 -0.00017 0.00000 -0.03271 -0.03273 0.98817 D28 -1.12628 -0.00024 0.00000 -0.03153 -0.03156 -1.15784 D29 1.01879 -0.00014 0.00000 -0.03107 -0.03108 0.98772 D30 3.04477 -0.00027 0.00000 -0.03615 -0.03619 3.00857 D31 -1.61028 0.00015 0.00000 0.02012 0.02021 -1.59008 D32 1.20612 -0.00040 0.00000 -0.00876 -0.00867 1.19746 D33 -1.17998 0.00012 0.00000 0.01082 0.01059 -1.16939 D34 1.63643 -0.00044 0.00000 -0.01806 -0.01828 1.61815 D35 2.86351 0.00008 0.00000 0.00620 0.00627 2.86978 D36 -0.60328 -0.00047 0.00000 -0.02268 -0.02260 -0.62587 D37 0.26386 0.00051 0.00000 0.05119 0.05115 0.31501 D38 3.08026 -0.00004 0.00000 0.02232 0.02227 3.10254 D39 -1.22790 0.00034 0.00000 0.03098 0.03096 -1.19695 D40 -3.12316 0.00013 0.00000 0.01824 0.01831 -3.10485 D41 0.57606 0.00089 0.00000 0.04484 0.04481 0.62087 D42 1.58897 -0.00024 0.00000 0.00161 0.00156 1.59053 D43 -0.30629 -0.00046 0.00000 -0.01112 -0.01108 -0.31738 D44 -2.89026 0.00030 0.00000 0.01548 0.01541 -2.87485 Item Value Threshold Converged? Maximum Force 0.001367 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.054456 0.001800 NO RMS Displacement 0.017973 0.001200 NO Predicted change in Energy=-3.113505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216959 -0.732388 2.036849 2 6 0 0.006576 -1.368727 2.204296 3 1 0 -1.324216 0.284126 2.368757 4 1 0 -2.120557 -1.311195 2.114854 5 1 0 0.038796 -2.440096 2.112839 6 6 0 1.193257 -0.661091 2.063945 7 1 0 2.128194 -1.184505 2.162544 8 1 0 1.230009 0.360475 2.394341 9 6 0 -1.207432 -0.326452 0.055342 10 6 0 -0.020472 0.382532 -0.081738 11 1 0 -1.245475 -1.345684 -0.280670 12 1 0 -2.140986 0.198257 -0.042471 13 1 0 -0.054392 1.453550 0.013898 14 6 0 1.203226 -0.252716 0.084045 15 1 0 2.106941 0.326057 0.006340 16 1 0 1.308323 -1.269317 -0.246579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389246 0.000000 3 H 1.074694 2.128375 0.000000 4 H 1.075915 2.129790 1.801021 0.000000 5 H 2.121076 1.075749 3.056908 2.436643 0.000000 6 C 2.411422 1.388761 2.706292 3.377364 2.121327 7 H 3.377907 2.130010 3.757464 4.250907 2.438147 8 H 2.703664 2.126745 2.555494 3.754848 3.056375 9 C 2.022682 2.679207 2.395482 2.458679 3.202167 10 C 2.676385 2.879859 2.777473 3.479092 3.575879 11 H 2.397465 2.782663 3.111582 2.550586 2.928476 12 H 2.458352 3.480721 2.547255 2.633042 4.044468 13 H 3.197220 3.573067 2.919823 4.040652 4.424333 14 C 3.146557 2.678230 3.449068 4.036347 3.202583 15 H 4.036284 3.480638 4.166007 4.999817 4.045512 16 H 3.446648 2.776907 4.022864 4.163573 2.923915 6 7 8 9 10 6 C 0.000000 7 H 1.076007 0.000000 8 H 1.074295 1.802063 0.000000 9 C 3.147979 4.037692 3.447303 0.000000 10 C 2.676984 3.479824 2.774014 1.389360 0.000000 11 H 3.451564 4.168563 4.024261 1.073865 2.127660 12 H 4.036415 5.000002 4.162689 1.075365 2.128868 13 H 3.198598 4.042240 2.917364 2.121232 1.075815 14 C 2.021602 2.458446 2.390437 2.411956 1.388690 15 H 2.458256 2.632768 2.544159 3.378349 2.129985 16 H 2.392008 2.546224 3.104322 2.703548 2.126376 11 12 13 14 15 11 H 0.000000 12 H 1.800675 0.000000 13 H 3.056331 2.435737 0.000000 14 C 2.706239 3.376853 2.120818 0.000000 15 H 3.757098 4.250130 2.437758 1.075973 0.000000 16 H 2.555166 3.754086 3.055953 1.074167 1.801937 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 0.970597 1.210910 -0.257230 2 6 0 1.413547 0.007779 0.277816 3 1 0 0.816609 1.282822 -1.318401 4 1 0 1.289078 2.132420 0.197723 5 1 0 1.806718 0.011140 1.279135 6 6 0 0.984582 -1.200471 -0.255830 7 1 0 1.313218 -2.118419 0.199321 8 1 0 0.828272 -1.272644 -1.316239 9 6 0 -0.985393 1.200606 0.257785 10 6 0 -1.412022 -0.007987 -0.278510 11 1 0 -0.835163 1.274029 1.318551 12 1 0 -1.313886 2.117125 -0.198829 13 1 0 -1.801306 -0.009664 -1.281422 14 6 0 -0.971045 -1.211306 0.256301 15 1 0 -1.289242 -2.132934 -0.198750 16 1 0 -0.815887 -1.281064 1.316912 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5923128 4.0296309 2.4708730 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7398135371 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000001 0.000245 -0.003403 Ang= -0.39 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724635. 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(RHF) = -231.619317081 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0017 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 -0.000468011 0.000064428 -0.000124489 2 6 -0.000198067 0.000096294 -0.000171950 3 1 0.000202447 -0.000252938 -0.000272024 4 1 -0.000073897 -0.000072843 0.000005480 5 1 0.000054892 -0.000049065 -0.000046073 6 6 0.000300331 0.000285862 0.000086457 7 1 -0.000000947 0.000065783 -0.000005176 8 1 0.000088994 -0.000121425 0.000150625 9 6 0.000360920 0.000504613 0.000473863 10 6 -0.000175705 -0.000071779 -0.000103337 11 1 0.000102810 -0.000344744 0.000188309 12 1 -0.000478971 0.000153149 -0.000012303 13 1 -0.000013967 0.000030717 -0.000043836 14 6 0.000183406 -0.000244653 -0.000074443 15 1 0.000008520 -0.000039662 0.000065872 16 1 0.000107243 -0.000003737 -0.000116972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504613 RMS 0.000201581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000460679 RMS 0.000109443 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05128 0.00699 0.01119 0.01379 0.01406 Eigenvalues --- 0.01561 0.01916 0.02035 0.02321 0.02654 Eigenvalues --- 0.02792 0.03319 0.03742 0.04088 0.04937 Eigenvalues --- 0.05338 0.05913 0.06039 0.06262 0.06841 Eigenvalues --- 0.07169 0.08747 0.10504 0.11059 0.13661 Eigenvalues --- 0.13981 0.14149 0.16371 0.31122 0.32074 Eigenvalues --- 0.34582 0.36944 0.38777 0.39019 0.39877 Eigenvalues --- 0.39924 0.40277 0.40311 0.40452 0.44187 Eigenvalues --- 0.48839 0.54252 Eigenvectors required to have negative eigenvalues: R12 R4 A22 A18 A31 1 -0.52731 0.38418 -0.17092 0.16739 0.15878 D9 D17 A6 D35 D41 1 -0.15854 0.15614 -0.15388 0.14900 0.14331 RFO step: Lambda0=8.909245181D-08 Lambda=-1.00557648D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00135266 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62529 0.00013 0.00000 0.00028 0.00028 2.62558 R2 2.03088 -0.00017 0.00000 -0.00064 -0.00064 2.03024 R3 2.03318 0.00010 0.00000 0.00013 0.00013 2.03332 R4 3.82231 -0.00013 0.00000 -0.00512 -0.00512 3.81719 R5 4.53055 -0.00016 0.00000 -0.00854 -0.00854 4.52201 R6 2.03287 0.00005 0.00000 0.00021 0.00021 2.03308 R7 2.62438 0.00036 0.00000 0.00043 0.00043 2.62480 R8 4.52680 -0.00020 0.00000 -0.00519 -0.00519 4.52161 R9 4.81361 -0.00001 0.00000 -0.00132 -0.00132 4.81230 R10 2.03336 -0.00003 0.00000 -0.00009 -0.00009 2.03327 R11 2.03012 -0.00007 0.00000 -0.00001 -0.00001 2.03012 R12 3.82027 0.00010 0.00000 -0.00008 -0.00008 3.82019 R13 2.62551 0.00002 0.00000 0.00015 0.00015 2.62566 R14 2.02931 0.00031 0.00000 0.00063 0.00063 2.02994 R15 2.03215 0.00046 0.00000 0.00141 0.00141 2.03356 R16 2.03299 0.00003 0.00000 0.00006 0.00006 2.03306 R17 2.62424 0.00034 0.00000 0.00063 0.00063 2.62487 R18 2.03329 -0.00002 0.00000 -0.00001 -0.00001 2.03328 R19 2.02988 0.00005 0.00000 0.00011 0.00011 2.02999 A1 2.07593 -0.00015 0.00000 -0.00210 -0.00210 2.07383 A2 2.07660 0.00007 0.00000 0.00029 0.00029 2.07689 A3 1.77813 -0.00009 0.00000 -0.00023 -0.00023 1.77791 A4 1.58061 -0.00010 0.00000 -0.00075 -0.00075 1.57986 A5 1.98519 0.00009 0.00000 0.00177 0.00177 1.98696 A6 2.14042 0.00011 0.00000 0.00124 0.00123 2.14166 A7 1.75478 0.00006 0.00000 0.00049 0.00049 1.75527 A8 1.49320 0.00000 0.00000 -0.00010 -0.00010 1.49309 A9 2.06271 -0.00004 0.00000 0.00000 0.00000 2.06271 A10 2.10248 0.00018 0.00000 0.00072 0.00071 2.10320 A11 2.06381 -0.00013 0.00000 -0.00091 -0.00091 2.06291 A12 1.27424 0.00004 0.00000 -0.00071 -0.00071 1.27353 A13 2.07754 0.00006 0.00000 -0.00010 -0.00010 2.07745 A14 2.07452 -0.00001 0.00000 0.00024 0.00024 2.07475 A15 1.77841 -0.00015 0.00000 -0.00101 -0.00102 1.77739 A16 1.98740 -0.00007 0.00000 -0.00071 -0.00071 1.98669 A17 1.75557 -0.00002 0.00000 -0.00032 -0.00032 1.75525 A18 1.67996 0.00021 0.00000 0.00246 0.00246 1.68241 A19 1.77531 0.00015 0.00000 0.00221 0.00221 1.77752 A20 1.75477 -0.00007 0.00000 0.00066 0.00066 1.75543 A21 1.57766 0.00014 0.00000 0.00158 0.00158 1.57924 A22 2.14406 -0.00014 0.00000 -0.00194 -0.00194 2.14212 A23 2.07570 -0.00010 0.00000 -0.00140 -0.00139 2.07431 A24 2.07567 0.00011 0.00000 0.00139 0.00138 2.07705 A25 1.98657 0.00000 0.00000 -0.00031 -0.00031 1.98626 A26 2.06271 -0.00003 0.00000 -0.00008 -0.00008 2.06263 A27 2.10320 0.00002 0.00000 0.00012 0.00012 2.10332 A28 2.06301 0.00001 0.00000 -0.00021 -0.00021 2.06279 A29 1.77724 -0.00006 0.00000 -0.00015 -0.00015 1.77709 A30 1.75537 -0.00004 0.00000 -0.00062 -0.00062 1.75475 A31 1.68177 0.00009 0.00000 0.00124 0.00124 1.68301 A32 2.07765 0.00004 0.00000 -0.00022 -0.00022 2.07743 A33 2.07419 0.00001 0.00000 0.00068 0.00068 2.07487 A34 1.98742 -0.00005 0.00000 -0.00071 -0.00071 1.98671 D1 2.86817 0.00006 0.00000 0.00204 0.00204 2.87021 D2 -0.62704 0.00008 0.00000 0.00126 0.00126 -0.62578 D3 0.31425 0.00000 0.00000 0.00154 0.00153 0.31579 D4 3.10223 0.00003 0.00000 0.00076 0.00076 3.10298 D5 -1.59308 -0.00004 0.00000 0.00097 0.00097 -1.59211 D6 1.19489 -0.00002 0.00000 0.00019 0.00019 1.19508 D7 -1.17326 0.00006 0.00000 0.00208 0.00208 -1.17118 D8 1.61472 0.00008 0.00000 0.00130 0.00130 1.61601 D9 2.24501 -0.00001 0.00000 0.00025 0.00025 2.24526 D10 -1.45501 0.00004 0.00000 0.00033 0.00033 -1.45467 D11 0.29793 0.00017 0.00000 0.00220 0.00220 0.30013 D12 -0.96121 0.00016 0.00000 0.00170 0.00170 -0.95950 D13 -3.10371 0.00002 0.00000 -0.00082 -0.00082 -3.10453 D14 -3.10572 0.00010 0.00000 0.00129 0.00129 -3.10443 D15 1.03496 -0.00005 0.00000 -0.00123 -0.00123 1.03373 D16 -3.10237 -0.00002 0.00000 -0.00008 -0.00008 -3.10245 D17 0.62298 0.00004 0.00000 0.00121 0.00121 0.62419 D18 -1.19350 -0.00011 0.00000 -0.00118 -0.00118 -1.19468 D19 -0.31462 0.00002 0.00000 -0.00068 -0.00068 -0.31529 D20 -2.87245 0.00008 0.00000 0.00061 0.00061 -2.87184 D21 1.59425 -0.00007 0.00000 -0.00178 -0.00178 1.59247 D22 0.95901 0.00000 0.00000 0.00047 0.00047 0.95948 D23 3.10457 0.00000 0.00000 -0.00005 -0.00005 3.10451 D24 -1.15776 -0.00003 0.00000 -0.00060 -0.00060 -1.15836 D25 3.10494 0.00000 0.00000 -0.00012 -0.00012 3.10482 D26 -1.03269 0.00001 0.00000 -0.00064 -0.00064 -1.03333 D27 0.98817 -0.00003 0.00000 -0.00119 -0.00119 0.98698 D28 -1.15784 -0.00002 0.00000 -0.00029 -0.00029 -1.15813 D29 0.98772 -0.00001 0.00000 -0.00081 -0.00081 0.98691 D30 3.00857 -0.00005 0.00000 -0.00136 -0.00136 3.00722 D31 -1.59008 -0.00003 0.00000 -0.00135 -0.00135 -1.59142 D32 1.19746 -0.00003 0.00000 -0.00194 -0.00194 1.19551 D33 -1.16939 -0.00006 0.00000 -0.00108 -0.00108 -1.17047 D34 1.61815 -0.00005 0.00000 -0.00168 -0.00168 1.61647 D35 2.86978 0.00006 0.00000 0.00080 0.00080 2.87057 D36 -0.62587 0.00007 0.00000 0.00020 0.00020 -0.62567 D37 0.31501 0.00002 0.00000 0.00148 0.00148 0.31648 D38 3.10254 0.00003 0.00000 0.00088 0.00088 3.10342 D39 -1.19695 -0.00003 0.00000 0.00178 0.00178 -1.19516 D40 -3.10485 0.00004 0.00000 0.00273 0.00273 -3.10212 D41 0.62087 0.00005 0.00000 0.00341 0.00341 0.62428 D42 1.59053 -0.00003 0.00000 0.00122 0.00122 1.59174 D43 -0.31738 0.00005 0.00000 0.00216 0.00216 -0.31521 D44 -2.87485 0.00006 0.00000 0.00284 0.00284 -2.87200 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.007190 0.001800 NO RMS Displacement 0.001353 0.001200 NO Predicted change in Energy=-4.983255D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217873 -0.732457 2.035928 2 6 0 0.006138 -1.368247 2.203226 3 1 0 -1.323354 0.283753 2.368238 4 1 0 -2.121385 -1.311552 2.113761 5 1 0 0.039202 -2.439557 2.110084 6 6 0 1.193129 -0.660451 2.064079 7 1 0 2.127890 -1.184070 2.162741 8 1 0 1.230361 0.360474 2.396387 9 6 0 -1.207705 -0.325801 0.057340 10 6 0 -0.020414 0.382304 -0.082174 11 1 0 -1.245078 -1.346001 -0.276865 12 1 0 -2.142449 0.198135 -0.041473 13 1 0 -0.053683 1.453522 0.011814 14 6 0 1.203449 -0.253258 0.083982 15 1 0 2.107116 0.325647 0.006803 16 1 0 1.309485 -1.269614 -0.247279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389396 0.000000 3 H 1.074355 2.126942 0.000000 4 H 1.075984 2.130158 1.801835 0.000000 5 H 2.121304 1.075859 3.056079 2.437323 0.000000 6 C 2.412241 1.388987 2.704943 3.378225 2.121057 7 H 3.378486 2.130115 3.756037 4.251469 2.437547 8 H 2.705231 2.127089 2.555021 3.756294 3.056305 9 C 2.019971 2.676740 2.392735 2.456702 3.199453 10 C 2.676370 2.878921 2.777028 3.479276 3.573856 11 H 2.392945 2.777928 3.107860 2.546408 2.922801 12 H 2.456916 3.479749 2.546558 2.631470 4.043046 13 H 3.198575 3.573268 2.921157 4.042179 4.423509 14 C 3.146828 2.677303 3.448324 4.036646 3.200072 15 H 4.036395 3.479606 4.164883 4.999991 4.043070 16 H 3.448059 2.777304 4.023148 4.164990 2.922250 6 7 8 9 10 6 C 0.000000 7 H 1.075960 0.000000 8 H 1.074292 1.801601 0.000000 9 C 3.146903 4.036773 3.447648 0.000000 10 C 2.677018 3.479710 2.776360 1.389438 0.000000 11 H 3.448891 4.165911 4.023198 1.074196 2.127145 12 H 4.036905 5.000485 4.164776 1.076113 2.130401 13 H 3.199252 4.042603 2.920567 2.121280 1.075847 14 C 2.021559 2.458098 2.392615 2.412391 1.389023 15 H 2.457672 2.632062 2.545590 3.378605 2.130143 16 H 2.393114 2.546626 3.106834 2.705517 2.127140 11 12 13 14 15 11 H 0.000000 12 H 1.801399 0.000000 13 H 3.056155 2.437577 0.000000 14 C 2.705472 3.378539 2.121010 0.000000 15 H 3.756605 4.251752 2.437453 1.075966 0.000000 16 H 2.555876 3.756660 3.056276 1.074224 1.801564 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 0.975870 1.206868 -0.256636 2 6 0 1.412504 0.000978 0.277783 3 1 0 0.822637 1.277926 -1.317631 4 1 0 1.298957 2.126639 0.198752 5 1 0 1.804254 0.001411 1.279783 6 6 0 0.978483 -1.205372 -0.256660 7 1 0 1.302736 -2.124828 0.198477 8 1 0 0.823708 -1.277095 -1.317321 9 6 0 -0.977796 1.205536 0.256657 10 6 0 -1.412282 -0.001120 -0.277889 11 1 0 -0.825043 1.277398 1.317506 12 1 0 -1.302325 2.124967 -0.198696 13 1 0 -1.803234 -0.001355 -1.280189 14 6 0 -0.976774 -1.206856 0.256827 15 1 0 -1.299189 -2.126784 -0.198677 16 1 0 -0.822533 -1.278477 1.317505 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907353 4.0332603 2.4715724 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7564830477 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000037 -0.000058 0.002472 Ang= -0.28 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619322591 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0017 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 -0.000047587 0.000154835 -0.000207094 2 6 0.000139267 -0.000143596 -0.000032415 3 1 -0.000084139 -0.000061061 -0.000064138 4 1 -0.000017039 0.000032462 0.000037536 5 1 0.000012321 0.000000605 -0.000003085 6 6 -0.000050652 0.000014374 0.000227176 7 1 0.000008972 -0.000011980 -0.000022848 8 1 0.000018343 -0.000039734 -0.000029201 9 6 -0.000112607 -0.000002548 0.000224260 10 6 0.000127375 0.000086394 -0.000015810 11 1 -0.000010765 -0.000071552 0.000036173 12 1 0.000086161 -0.000022254 0.000009844 13 1 0.000005387 0.000011074 -0.000013254 14 6 -0.000081443 0.000054098 -0.000184140 15 1 -0.000001424 0.000013473 -0.000001651 16 1 0.000007830 -0.000014589 0.000038646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227176 RMS 0.000083310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162258 RMS 0.000034258 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05689 0.00728 0.01132 0.01330 0.01391 Eigenvalues --- 0.01555 0.01854 0.02059 0.02325 0.02400 Eigenvalues --- 0.02679 0.03327 0.03736 0.04100 0.04908 Eigenvalues --- 0.05472 0.05947 0.06057 0.06293 0.06948 Eigenvalues --- 0.07160 0.08744 0.10496 0.11018 0.13678 Eigenvalues --- 0.13989 0.14246 0.16348 0.31097 0.32108 Eigenvalues --- 0.34583 0.36975 0.38775 0.39019 0.39868 Eigenvalues --- 0.39923 0.40276 0.40312 0.40452 0.44171 Eigenvalues --- 0.48837 0.54177 Eigenvectors required to have negative eigenvalues: R12 R4 A6 D9 R5 1 -0.50613 0.42415 -0.16052 -0.15574 0.14724 A31 A18 A22 A12 D35 1 0.14667 0.14192 -0.14188 0.13956 0.13601 RFO step: Lambda0=8.767513107D-07 Lambda=-7.25525581D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059558 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62558 0.00016 0.00000 -0.00016 -0.00016 2.62541 R2 2.03024 -0.00003 0.00000 -0.00013 -0.00013 2.03010 R3 2.03332 0.00000 0.00000 0.00004 0.00004 2.03335 R4 3.81719 -0.00007 0.00000 0.00129 0.00129 3.81848 R5 4.52201 -0.00005 0.00000 -0.00180 -0.00180 4.52021 R6 2.03308 0.00000 0.00000 -0.00003 -0.00003 2.03305 R7 2.62480 -0.00001 0.00000 0.00043 0.00043 2.62524 R8 4.52161 -0.00004 0.00000 -0.00114 -0.00114 4.52048 R9 4.81230 -0.00006 0.00000 -0.00170 -0.00170 4.81060 R10 2.03327 0.00001 0.00000 0.00002 0.00002 2.03329 R11 2.03012 -0.00005 0.00000 -0.00008 -0.00008 2.03004 R12 3.82019 0.00013 0.00000 -0.00191 -0.00191 3.81828 R13 2.62566 0.00010 0.00000 -0.00028 -0.00028 2.62538 R14 2.02994 0.00006 0.00000 0.00009 0.00009 2.03002 R15 2.03356 -0.00006 0.00000 -0.00031 -0.00031 2.03325 R16 2.03306 0.00001 0.00000 0.00000 0.00000 2.03306 R17 2.62487 -0.00006 0.00000 0.00032 0.00032 2.62519 R18 2.03328 0.00001 0.00000 0.00001 0.00001 2.03329 R19 2.02999 0.00000 0.00000 -0.00001 -0.00001 2.02998 A1 2.07383 0.00004 0.00000 0.00119 0.00119 2.07502 A2 2.07689 0.00000 0.00000 0.00010 0.00010 2.07699 A3 1.77791 -0.00001 0.00000 -0.00019 -0.00019 1.77772 A4 1.57986 -0.00002 0.00000 -0.00005 -0.00005 1.57982 A5 1.98696 -0.00005 0.00000 -0.00081 -0.00081 1.98615 A6 2.14166 0.00004 0.00000 -0.00108 -0.00108 2.14057 A7 1.75527 0.00000 0.00000 0.00059 0.00059 1.75586 A8 1.49309 0.00000 0.00000 0.00022 0.00022 1.49331 A9 2.06271 0.00001 0.00000 0.00005 0.00005 2.06277 A10 2.10320 -0.00002 0.00000 -0.00010 -0.00010 2.10310 A11 2.06291 0.00001 0.00000 0.00003 0.00003 2.06294 A12 1.27353 -0.00001 0.00000 0.00153 0.00153 1.27505 A13 2.07745 -0.00001 0.00000 -0.00017 -0.00017 2.07728 A14 2.07475 0.00003 0.00000 -0.00029 -0.00029 2.07446 A15 1.77739 -0.00002 0.00000 0.00013 0.00013 1.77753 A16 1.98669 0.00000 0.00000 -0.00011 -0.00011 1.98658 A17 1.75525 0.00001 0.00000 -0.00020 -0.00020 1.75505 A18 1.68241 -0.00002 0.00000 0.00111 0.00111 1.68353 A19 1.77752 0.00003 0.00000 0.00030 0.00030 1.77782 A20 1.75543 0.00002 0.00000 0.00032 0.00032 1.75576 A21 1.57924 0.00005 0.00000 0.00077 0.00077 1.58002 A22 2.14212 -0.00002 0.00000 -0.00169 -0.00169 2.14042 A23 2.07431 0.00000 0.00000 0.00048 0.00048 2.07479 A24 2.07705 -0.00003 0.00000 -0.00015 -0.00015 2.07690 A25 1.98626 0.00001 0.00000 0.00029 0.00029 1.98655 A26 2.06263 0.00002 0.00000 0.00021 0.00021 2.06284 A27 2.10332 -0.00003 0.00000 -0.00028 -0.00028 2.10303 A28 2.06279 0.00002 0.00000 0.00008 0.00008 2.06288 A29 1.77709 0.00002 0.00000 0.00044 0.00044 1.77753 A30 1.75475 0.00002 0.00000 0.00045 0.00045 1.75520 A31 1.68301 -0.00006 0.00000 0.00059 0.00059 1.68360 A32 2.07743 -0.00002 0.00000 -0.00033 -0.00033 2.07711 A33 2.07487 0.00002 0.00000 -0.00037 -0.00037 2.07450 A34 1.98671 0.00001 0.00000 -0.00012 -0.00012 1.98659 D1 2.87021 -0.00001 0.00000 0.00074 0.00074 2.87095 D2 -0.62578 -0.00001 0.00000 0.00070 0.00070 -0.62508 D3 0.31579 0.00002 0.00000 0.00014 0.00014 0.31592 D4 3.10298 0.00002 0.00000 0.00009 0.00009 3.10307 D5 -1.59211 0.00002 0.00000 -0.00050 -0.00050 -1.59262 D6 1.19508 0.00002 0.00000 -0.00055 -0.00055 1.19453 D7 -1.17118 0.00003 0.00000 -0.00009 -0.00009 -1.17127 D8 1.61601 0.00004 0.00000 -0.00013 -0.00013 1.61588 D9 2.24526 0.00000 0.00000 -0.00115 -0.00115 2.24411 D10 -1.45467 -0.00002 0.00000 -0.00032 -0.00032 -1.45499 D11 0.30013 -0.00004 0.00000 -0.00124 -0.00124 0.29889 D12 -0.95950 -0.00002 0.00000 0.00064 0.00064 -0.95887 D13 -3.10453 -0.00001 0.00000 0.00058 0.00058 -3.10395 D14 -3.10443 -0.00002 0.00000 0.00038 0.00038 -3.10406 D15 1.03373 -0.00001 0.00000 0.00031 0.00031 1.03404 D16 -3.10245 0.00002 0.00000 -0.00026 -0.00026 -3.10271 D17 0.62419 -0.00001 0.00000 0.00083 0.00083 0.62502 D18 -1.19468 0.00002 0.00000 -0.00048 -0.00048 -1.19517 D19 -0.31529 0.00003 0.00000 -0.00030 -0.00030 -0.31559 D20 -2.87184 0.00000 0.00000 0.00078 0.00078 -2.87105 D21 1.59247 0.00002 0.00000 -0.00052 -0.00052 1.59195 D22 0.95948 0.00002 0.00000 0.00078 0.00078 0.96026 D23 3.10451 0.00001 0.00000 0.00075 0.00075 3.10526 D24 -1.15836 0.00001 0.00000 0.00087 0.00087 -1.15749 D25 3.10482 0.00001 0.00000 0.00057 0.00057 3.10539 D26 -1.03333 0.00000 0.00000 0.00054 0.00054 -1.03279 D27 0.98698 0.00000 0.00000 0.00066 0.00066 0.98764 D28 -1.15813 0.00000 0.00000 0.00071 0.00071 -1.15742 D29 0.98691 -0.00001 0.00000 0.00067 0.00067 0.98758 D30 3.00722 -0.00001 0.00000 0.00080 0.00080 3.00801 D31 -1.59142 0.00000 0.00000 -0.00098 -0.00098 -1.59241 D32 1.19551 0.00001 0.00000 -0.00093 -0.00093 1.19458 D33 -1.17047 0.00000 0.00000 -0.00055 -0.00055 -1.17102 D34 1.61647 0.00001 0.00000 -0.00050 -0.00050 1.61597 D35 2.87057 -0.00001 0.00000 0.00076 0.00076 2.87134 D36 -0.62567 0.00000 0.00000 0.00081 0.00081 -0.62486 D37 0.31648 0.00003 0.00000 -0.00045 -0.00045 0.31603 D38 3.10342 0.00004 0.00000 -0.00040 -0.00040 3.10302 D39 -1.19516 0.00003 0.00000 0.00000 0.00000 -1.19516 D40 -3.10212 0.00000 0.00000 -0.00070 -0.00070 -3.10282 D41 0.62428 -0.00001 0.00000 0.00084 0.00084 0.62512 D42 1.59174 0.00004 0.00000 0.00007 0.00007 1.59182 D43 -0.31521 0.00001 0.00000 -0.00062 -0.00062 -0.31584 D44 -2.87200 -0.00001 0.00000 0.00092 0.00092 -2.87109 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002309 0.001800 NO RMS Displacement 0.000596 0.001200 YES Predicted change in Energy= 7.570897D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217894 -0.733008 2.036240 2 6 0 0.006258 -1.368445 2.203132 3 1 0 -1.324576 0.283285 2.367684 4 1 0 -2.121306 -1.312263 2.114317 5 1 0 0.039650 -2.439716 2.109835 6 6 0 1.193143 -0.660079 2.063696 7 1 0 2.128046 -1.183480 2.162305 8 1 0 1.230017 0.360528 2.396883 9 6 0 -1.207553 -0.325201 0.057195 10 6 0 -0.020232 0.382560 -0.082325 11 1 0 -1.245294 -1.345847 -0.275754 12 1 0 -2.141957 0.198990 -0.041706 13 1 0 -0.053120 1.453837 0.011112 14 6 0 1.203442 -0.253561 0.084491 15 1 0 2.107232 0.325073 0.006630 16 1 0 1.308973 -1.269846 -0.247141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389310 0.000000 3 H 1.074284 2.127535 0.000000 4 H 1.076005 2.130158 1.801318 0.000000 5 H 2.121246 1.075844 3.056522 2.437396 0.000000 6 C 2.412296 1.389216 2.705781 3.378384 2.121269 7 H 3.378480 2.130226 3.756883 4.251574 2.437679 8 H 2.705208 2.127080 2.555927 3.756253 3.056261 9 C 2.020652 2.677077 2.392134 2.457842 3.200002 10 C 2.677163 2.879242 2.777356 3.480255 3.574128 11 H 2.391995 2.777007 3.106142 2.545774 2.922099 12 H 2.457717 3.480083 2.545658 2.633011 4.043674 13 H 3.200021 3.574039 2.922366 4.043782 4.424138 14 C 3.146755 2.676725 3.448485 4.036706 3.199328 15 H 4.036746 3.479471 4.165768 5.000375 4.042576 16 H 3.447764 2.776802 4.023071 4.164745 2.921491 6 7 8 9 10 6 C 0.000000 7 H 1.075971 0.000000 8 H 1.074249 1.801511 0.000000 9 C 3.146670 4.036625 3.447624 0.000000 10 C 2.676711 3.479359 2.776702 1.389289 0.000000 11 H 3.448083 4.165322 4.022668 1.074242 2.127342 12 H 4.036534 5.000181 4.164495 1.075950 2.130039 13 H 3.199206 4.042345 2.921245 2.121277 1.075847 14 C 2.020548 2.457020 2.392690 2.412214 1.389193 15 H 2.457154 2.631178 2.546384 3.378344 2.130098 16 H 2.392739 2.546325 3.107284 2.705157 2.127062 11 12 13 14 15 11 H 0.000000 12 H 1.801473 0.000000 13 H 3.056436 2.437349 0.000000 14 C 2.705397 3.378228 2.121213 0.000000 15 H 3.756480 4.251334 2.437468 1.075972 0.000000 16 H 2.555557 3.756141 3.056213 1.074221 1.801495 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 0.978172 1.205478 -0.256429 2 6 0 1.412573 -0.001242 0.277711 3 1 0 0.823996 1.278022 -1.317115 4 1 0 1.303044 2.124641 0.198964 5 1 0 1.804388 -0.001772 1.279670 6 6 0 0.976090 -1.206817 -0.257070 7 1 0 1.298904 -2.126931 0.197789 8 1 0 0.821900 -1.277904 -1.317817 9 6 0 -0.976300 1.206888 0.256473 10 6 0 -1.412588 0.000896 -0.277716 11 1 0 -0.821882 1.278840 1.317121 12 1 0 -1.299725 2.126484 -0.198949 13 1 0 -1.804280 0.000921 -1.279726 14 6 0 -0.977953 -1.205325 0.257056 15 1 0 -1.302356 -2.124849 -0.197865 16 1 0 -0.823953 -1.276716 1.317781 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909766 4.0331427 2.4715403 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7566467738 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 -0.000077 0.000754 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619322309 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0017 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 -0.000015737 0.000055313 0.000042173 2 6 -0.000076066 0.000011497 -0.000023875 3 1 0.000047130 -0.000029265 0.000009032 4 1 0.000005315 -0.000008968 -0.000050910 5 1 0.000004860 -0.000003819 0.000001543 6 6 0.000019458 0.000018131 -0.000017374 7 1 0.000003744 -0.000015413 0.000014117 8 1 0.000024873 0.000005124 -0.000034967 9 6 0.000025469 -0.000034717 -0.000017374 10 6 -0.000079854 -0.000005764 0.000046947 11 1 0.000003173 0.000012979 -0.000029614 12 1 -0.000041358 -0.000002094 0.000033097 13 1 -0.000003209 0.000003195 -0.000010919 14 6 0.000041504 0.000014852 0.000003788 15 1 0.000016020 0.000004008 0.000000872 16 1 0.000024678 -0.000025058 0.000033464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079854 RMS 0.000028927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072034 RMS 0.000016949 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06032 0.00605 0.01064 0.01161 0.01390 Eigenvalues --- 0.01575 0.01962 0.02057 0.02246 0.02569 Eigenvalues --- 0.03053 0.03376 0.03746 0.04216 0.04888 Eigenvalues --- 0.05591 0.05962 0.06089 0.06389 0.07006 Eigenvalues --- 0.07162 0.08741 0.10601 0.11320 0.13707 Eigenvalues --- 0.14006 0.14302 0.16363 0.31102 0.32365 Eigenvalues --- 0.34589 0.36977 0.38778 0.39019 0.39866 Eigenvalues --- 0.39923 0.40276 0.40313 0.40464 0.44201 Eigenvalues --- 0.48837 0.54175 Eigenvectors required to have negative eigenvalues: R12 R4 A6 D9 R17 1 -0.53618 0.39993 -0.14837 -0.14670 0.14567 A22 A18 A31 R1 R7 1 -0.14374 0.14288 0.14156 -0.14104 0.13955 RFO step: Lambda0=1.376311457D-09 Lambda=-3.17334477D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028508 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62541 -0.00003 0.00000 -0.00011 -0.00011 2.62530 R2 2.03010 -0.00003 0.00000 -0.00009 -0.00009 2.03001 R3 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R4 3.81848 -0.00002 0.00000 -0.00048 -0.00048 3.81800 R5 4.52021 0.00001 0.00000 0.00009 0.00009 4.52031 R6 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R7 2.62524 0.00004 0.00000 0.00013 0.00013 2.62536 R8 4.52048 -0.00001 0.00000 -0.00014 -0.00014 4.52033 R9 4.81060 0.00000 0.00000 -0.00094 -0.00094 4.80966 R10 2.03329 0.00001 0.00000 0.00004 0.00004 2.03333 R11 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03001 R12 3.81828 -0.00004 0.00000 -0.00038 -0.00038 3.81790 R13 2.62538 -0.00001 0.00000 -0.00007 -0.00007 2.62530 R14 2.03002 -0.00001 0.00000 -0.00003 -0.00003 2.03000 R15 2.03325 0.00002 0.00000 0.00011 0.00011 2.03336 R16 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R17 2.62519 0.00007 0.00000 0.00018 0.00018 2.62538 R18 2.03329 0.00002 0.00000 0.00004 0.00004 2.03333 R19 2.02998 0.00002 0.00000 0.00002 0.00002 2.03001 A1 2.07502 -0.00003 0.00000 -0.00030 -0.00030 2.07471 A2 2.07699 0.00000 0.00000 0.00011 0.00011 2.07710 A3 1.77772 0.00000 0.00000 0.00002 0.00002 1.77774 A4 1.57982 0.00000 0.00000 0.00007 0.00007 1.57988 A5 1.98615 0.00003 0.00000 0.00041 0.00041 1.98656 A6 2.14057 0.00002 0.00000 0.00017 0.00017 2.14075 A7 1.75586 -0.00002 0.00000 -0.00060 -0.00060 1.75526 A8 1.49331 -0.00001 0.00000 -0.00060 -0.00060 1.49271 A9 2.06277 0.00001 0.00000 0.00010 0.00010 2.06287 A10 2.10310 0.00001 0.00000 0.00006 0.00006 2.10316 A11 2.06294 -0.00002 0.00000 -0.00016 -0.00016 2.06277 A12 1.27505 -0.00002 0.00000 -0.00022 -0.00022 1.27483 A13 2.07728 0.00000 0.00000 -0.00023 -0.00023 2.07705 A14 2.07446 0.00001 0.00000 0.00035 0.00035 2.07481 A15 1.77753 0.00000 0.00000 -0.00009 -0.00009 1.77744 A16 1.98658 0.00000 0.00000 -0.00012 -0.00012 1.98645 A17 1.75505 0.00001 0.00000 0.00028 0.00028 1.75533 A18 1.68353 -0.00002 0.00000 -0.00018 -0.00018 1.68335 A19 1.77782 -0.00001 0.00000 -0.00007 -0.00007 1.77775 A20 1.75576 -0.00002 0.00000 -0.00057 -0.00057 1.75519 A21 1.58002 -0.00002 0.00000 -0.00015 -0.00015 1.57987 A22 2.14042 0.00002 0.00000 0.00031 0.00031 2.14074 A23 2.07479 -0.00001 0.00000 -0.00003 -0.00003 2.07476 A24 2.07690 0.00001 0.00000 0.00020 0.00020 2.07710 A25 1.98655 0.00000 0.00000 0.00001 0.00001 1.98656 A26 2.06284 0.00000 0.00000 0.00004 0.00004 2.06288 A27 2.10303 0.00001 0.00000 0.00013 0.00013 2.10317 A28 2.06288 -0.00001 0.00000 -0.00011 -0.00011 2.06277 A29 1.77753 -0.00002 0.00000 -0.00005 -0.00005 1.77748 A30 1.75520 0.00000 0.00000 0.00017 0.00017 1.75537 A31 1.68360 -0.00001 0.00000 -0.00029 -0.00029 1.68331 A32 2.07711 0.00002 0.00000 -0.00007 -0.00007 2.07704 A33 2.07450 0.00001 0.00000 0.00031 0.00031 2.07481 A34 1.98659 -0.00001 0.00000 -0.00015 -0.00015 1.98644 D1 2.87095 -0.00001 0.00000 0.00002 0.00002 2.87097 D2 -0.62508 -0.00001 0.00000 -0.00003 -0.00003 -0.62511 D3 0.31592 -0.00002 0.00000 -0.00051 -0.00051 0.31541 D4 3.10307 -0.00002 0.00000 -0.00056 -0.00056 3.10252 D5 -1.59262 0.00000 0.00000 0.00016 0.00016 -1.59246 D6 1.19453 0.00001 0.00000 0.00012 0.00012 1.19465 D7 -1.17127 0.00000 0.00000 0.00014 0.00014 -1.17112 D8 1.61588 0.00000 0.00000 0.00010 0.00010 1.61598 D9 2.24411 0.00002 0.00000 0.00028 0.00028 2.24439 D10 -1.45499 0.00002 0.00000 0.00070 0.00070 -1.45429 D11 0.29889 0.00003 0.00000 0.00031 0.00031 0.29919 D12 -0.95887 0.00000 0.00000 0.00002 0.00002 -0.95884 D13 -3.10395 -0.00001 0.00000 0.00004 0.00004 -3.10391 D14 -3.10406 0.00000 0.00000 0.00012 0.00012 -3.10394 D15 1.03404 0.00000 0.00000 0.00014 0.00014 1.03418 D16 -3.10271 -0.00002 0.00000 -0.00026 -0.00026 -3.10296 D17 0.62502 -0.00003 0.00000 -0.00021 -0.00021 0.62480 D18 -1.19517 -0.00001 0.00000 -0.00007 -0.00007 -1.19523 D19 -0.31559 -0.00001 0.00000 -0.00025 -0.00025 -0.31584 D20 -2.87105 -0.00002 0.00000 -0.00020 -0.00020 -2.87126 D21 1.59195 0.00000 0.00000 -0.00006 -0.00006 1.59189 D22 0.96026 -0.00002 0.00000 -0.00011 -0.00011 0.96015 D23 3.10526 0.00000 0.00000 -0.00014 -0.00014 3.10512 D24 -1.15749 -0.00002 0.00000 -0.00034 -0.00034 -1.15783 D25 3.10539 -0.00001 0.00000 -0.00029 -0.00029 3.10510 D26 -1.03279 0.00000 0.00000 -0.00031 -0.00031 -1.03310 D27 0.98764 -0.00001 0.00000 -0.00051 -0.00051 0.98713 D28 -1.15742 -0.00002 0.00000 -0.00040 -0.00040 -1.15783 D29 0.98758 -0.00001 0.00000 -0.00043 -0.00043 0.98715 D30 3.00801 -0.00002 0.00000 -0.00063 -0.00063 3.00738 D31 -1.59241 0.00000 0.00000 -0.00019 -0.00019 -1.59260 D32 1.19458 0.00001 0.00000 -0.00001 -0.00001 1.19457 D33 -1.17102 -0.00001 0.00000 -0.00025 -0.00025 -1.17127 D34 1.61597 -0.00001 0.00000 -0.00007 -0.00007 1.61590 D35 2.87134 -0.00002 0.00000 -0.00052 -0.00052 2.87082 D36 -0.62486 -0.00001 0.00000 -0.00033 -0.00033 -0.62519 D37 0.31603 -0.00002 0.00000 -0.00085 -0.00085 0.31518 D38 3.10302 -0.00002 0.00000 -0.00067 -0.00067 3.10235 D39 -1.19516 -0.00001 0.00000 -0.00001 -0.00001 -1.19517 D40 -3.10282 0.00000 0.00000 -0.00016 -0.00016 -3.10298 D41 0.62512 -0.00003 0.00000 -0.00028 -0.00028 0.62484 D42 1.59182 0.00000 0.00000 0.00020 0.00020 1.59202 D43 -0.31584 0.00000 0.00000 0.00005 0.00005 -0.31578 D44 -2.87109 -0.00003 0.00000 -0.00007 -0.00007 -2.87115 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001367 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-1.579785D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.076 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0207 -DE/DX = 0.0 ! ! R5 R(1,11) 2.392 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0758 -DE/DX = 0.0 ! ! R7 R(2,6) 1.3892 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3921 -DE/DX = 0.0 ! ! R9 R(3,12) 2.5457 -DE/DX = 0.0 ! ! R10 R(6,7) 1.076 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R12 R(6,14) 2.0205 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R15 R(9,12) 1.076 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0758 -DE/DX = 0.0 ! ! R17 R(10,14) 1.3892 -DE/DX = 0.0001 ! ! R18 R(14,15) 1.076 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.8897 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0026 -DE/DX = 0.0 ! ! A3 A(2,1,9) 101.8559 -DE/DX = 0.0 ! ! A4 A(2,1,11) 90.5168 -DE/DX = 0.0 ! ! A5 A(3,1,4) 113.7981 -DE/DX = 0.0 ! ! A6 A(3,1,11) 122.6457 -DE/DX = 0.0 ! ! A7 A(4,1,9) 100.6035 -DE/DX = 0.0 ! ! A8 A(4,1,11) 85.5605 -DE/DX = 0.0 ! ! A9 A(1,2,5) 118.1878 -DE/DX = 0.0 ! ! A10 A(1,2,6) 120.4986 -DE/DX = 0.0 ! ! A11 A(5,2,6) 118.1976 -DE/DX = 0.0 ! ! A12 A(1,3,12) 73.0552 -DE/DX = 0.0 ! ! A13 A(2,6,7) 119.0193 -DE/DX = 0.0 ! ! A14 A(2,6,8) 118.8577 -DE/DX = 0.0 ! ! A15 A(2,6,14) 101.8447 -DE/DX = 0.0 ! ! A16 A(7,6,8) 113.8225 -DE/DX = 0.0 ! ! A17 A(7,6,14) 100.5568 -DE/DX = 0.0 ! ! A18 A(8,6,14) 96.4589 -DE/DX = 0.0 ! ! A19 A(1,9,10) 101.8615 -DE/DX = 0.0 ! ! A20 A(1,9,12) 100.5974 -DE/DX = 0.0 ! ! A21 A(3,9,10) 90.5282 -DE/DX = 0.0 ! ! A22 A(3,9,11) 122.6373 -DE/DX = 0.0 ! ! A23 A(10,9,11) 118.8765 -DE/DX = 0.0 ! ! A24 A(10,9,12) 118.9974 -DE/DX = 0.0 ! ! A25 A(11,9,12) 113.8211 -DE/DX = 0.0 ! ! A26 A(9,10,13) 118.1921 -DE/DX = 0.0 ! ! A27 A(9,10,14) 120.495 -DE/DX = 0.0 ! ! A28 A(13,10,14) 118.1942 -DE/DX = 0.0 ! ! A29 A(6,14,10) 101.8448 -DE/DX = 0.0 ! ! A30 A(6,14,15) 100.5656 -DE/DX = 0.0 ! ! A31 A(6,14,16) 96.463 -DE/DX = 0.0 ! ! A32 A(10,14,15) 119.0094 -DE/DX = 0.0 ! ! A33 A(10,14,16) 118.8602 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.8232 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 164.4935 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -35.8146 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 18.1012 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 177.793 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -91.2502 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 68.4417 -DE/DX = 0.0 ! ! D7 D(11,1,2,5) -67.1086 -DE/DX = 0.0 ! ! D8 D(11,1,2,6) 92.5833 -DE/DX = 0.0 ! ! D9 D(2,1,3,12) 128.5782 -DE/DX = 0.0 ! ! D10 D(4,1,3,12) -83.365 -DE/DX = 0.0 ! ! D11 D(11,1,3,12) 17.1249 -DE/DX = 0.0 ! ! D12 D(2,1,9,10) -54.939 -DE/DX = 0.0 ! ! D13 D(2,1,9,12) -177.8434 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -177.8493 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) 59.2463 -DE/DX = 0.0 ! ! D16 D(1,2,6,7) -177.7721 -DE/DX = 0.0 ! ! D17 D(1,2,6,8) 35.8107 -DE/DX = 0.0 ! ! D18 D(1,2,6,14) -68.478 -DE/DX = 0.0 ! ! D19 D(5,2,6,7) -18.0822 -DE/DX = 0.0 ! ! D20 D(5,2,6,8) -164.4993 -DE/DX = 0.0 ! ! D21 D(5,2,6,14) 91.212 -DE/DX = 0.0 ! ! D22 D(2,6,14,10) 55.0188 -DE/DX = 0.0 ! ! D23 D(2,6,14,15) 177.9184 -DE/DX = 0.0 ! ! D24 D(2,6,14,16) -66.3193 -DE/DX = 0.0 ! ! D25 D(7,6,14,10) 177.9259 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -59.1745 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.5878 -DE/DX = 0.0 ! ! D28 D(8,6,14,10) -66.3154 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.5841 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 172.3465 -DE/DX = 0.0 ! ! D31 D(1,9,10,13) -91.2382 -DE/DX = 0.0 ! ! D32 D(1,9,10,14) 68.4444 -DE/DX = 0.0 ! ! D33 D(3,9,10,13) -67.0945 -DE/DX = 0.0 ! ! D34 D(3,9,10,14) 92.5881 -DE/DX = 0.0 ! ! D35 D(11,9,10,13) 164.5156 -DE/DX = 0.0 ! ! D36 D(11,9,10,14) -35.8018 -DE/DX = 0.0 ! ! D37 D(12,9,10,13) 18.1072 -DE/DX = 0.0 ! ! D38 D(12,9,10,14) 177.7898 -DE/DX = 0.0 ! ! D39 D(9,10,14,6) -68.4778 -DE/DX = 0.0 ! ! D40 D(9,10,14,15) -177.7784 -DE/DX = 0.0 ! ! D41 D(9,10,14,16) 35.8167 -DE/DX = 0.0 ! ! D42 D(13,10,14,6) 91.2045 -DE/DX = 0.0 ! ! D43 D(13,10,14,15) -18.0962 -DE/DX = 0.0 ! ! D44 D(13,10,14,16) -164.5011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217894 -0.733008 2.036240 2 6 0 0.006258 -1.368445 2.203132 3 1 0 -1.324576 0.283285 2.367684 4 1 0 -2.121306 -1.312263 2.114317 5 1 0 0.039650 -2.439716 2.109835 6 6 0 1.193143 -0.660079 2.063696 7 1 0 2.128046 -1.183480 2.162305 8 1 0 1.230017 0.360528 2.396883 9 6 0 -1.207553 -0.325201 0.057195 10 6 0 -0.020232 0.382560 -0.082325 11 1 0 -1.245294 -1.345847 -0.275754 12 1 0 -2.141957 0.198990 -0.041706 13 1 0 -0.053120 1.453837 0.011112 14 6 0 1.203442 -0.253561 0.084491 15 1 0 2.107232 0.325073 0.006630 16 1 0 1.308973 -1.269846 -0.247141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389310 0.000000 3 H 1.074284 2.127535 0.000000 4 H 1.076005 2.130158 1.801318 0.000000 5 H 2.121246 1.075844 3.056522 2.437396 0.000000 6 C 2.412296 1.389216 2.705781 3.378384 2.121269 7 H 3.378480 2.130226 3.756883 4.251574 2.437679 8 H 2.705208 2.127080 2.555927 3.756253 3.056261 9 C 2.020652 2.677077 2.392134 2.457842 3.200002 10 C 2.677163 2.879242 2.777356 3.480255 3.574128 11 H 2.391995 2.777007 3.106142 2.545774 2.922099 12 H 2.457717 3.480083 2.545658 2.633011 4.043674 13 H 3.200021 3.574039 2.922366 4.043782 4.424138 14 C 3.146755 2.676725 3.448485 4.036706 3.199328 15 H 4.036746 3.479471 4.165768 5.000375 4.042576 16 H 3.447764 2.776802 4.023071 4.164745 2.921491 6 7 8 9 10 6 C 0.000000 7 H 1.075971 0.000000 8 H 1.074249 1.801511 0.000000 9 C 3.146670 4.036625 3.447624 0.000000 10 C 2.676711 3.479359 2.776702 1.389289 0.000000 11 H 3.448083 4.165322 4.022668 1.074242 2.127342 12 H 4.036534 5.000181 4.164495 1.075950 2.130039 13 H 3.199206 4.042345 2.921245 2.121277 1.075847 14 C 2.020548 2.457020 2.392690 2.412214 1.389193 15 H 2.457154 2.631178 2.546384 3.378344 2.130098 16 H 2.392739 2.546325 3.107284 2.705157 2.127062 11 12 13 14 15 11 H 0.000000 12 H 1.801473 0.000000 13 H 3.056436 2.437349 0.000000 14 C 2.705397 3.378228 2.121213 0.000000 15 H 3.756480 4.251334 2.437468 1.075972 0.000000 16 H 2.555557 3.756141 3.056213 1.074221 1.801495 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 0.978172 1.205478 -0.256429 2 6 0 1.412573 -0.001242 0.277711 3 1 0 0.823996 1.278022 -1.317115 4 1 0 1.303044 2.124641 0.198964 5 1 0 1.804388 -0.001772 1.279670 6 6 0 0.976090 -1.206817 -0.257070 7 1 0 1.298904 -2.126931 0.197789 8 1 0 0.821900 -1.277904 -1.317817 9 6 0 -0.976300 1.206888 0.256473 10 6 0 -1.412588 0.000896 -0.277716 11 1 0 -0.821882 1.278840 1.317121 12 1 0 -1.299725 2.126484 -0.198949 13 1 0 -1.804280 0.000921 -1.279726 14 6 0 -0.977953 -1.205325 0.257056 15 1 0 -1.302356 -2.124849 -0.197865 16 1 0 -0.823953 -1.276716 1.317781 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909766 4.0331427 2.4715403 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03227 -0.95520 -0.87204 Alpha occ. eigenvalues -- -0.76459 -0.74766 -0.65471 -0.63084 -0.60681 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50792 -0.50752 -0.50298 Alpha occ. eigenvalues -- -0.47903 -0.33709 -0.28108 Alpha virt. eigenvalues -- 0.14414 0.20674 0.28004 0.28801 0.30973 Alpha virt. eigenvalues -- 0.32782 0.33094 0.34108 0.37757 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41866 0.53026 0.53983 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88000 0.88841 0.89366 Alpha virt. eigenvalues -- 0.93599 0.97947 0.98266 1.06960 1.07132 Alpha virt. eigenvalues -- 1.07493 1.09168 1.12130 1.14696 1.20024 Alpha virt. eigenvalues -- 1.26122 1.28953 1.29576 1.31546 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40629 1.41953 1.43382 Alpha virt. eigenvalues -- 1.45970 1.48860 1.61262 1.62728 1.67684 Alpha virt. eigenvalues -- 1.77712 1.95834 2.00054 2.28233 2.30802 Alpha virt. eigenvalues -- 2.75409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372966 0.438498 0.397064 0.387646 -0.042377 -0.112862 2 C 0.438498 5.303702 -0.049698 -0.044489 0.407685 0.438407 3 H 0.397064 -0.049698 0.474434 -0.024105 0.002273 0.000554 4 H 0.387646 -0.044489 -0.024105 0.471823 -0.002380 0.003386 5 H -0.042377 0.407685 0.002273 -0.002380 0.468721 -0.042371 6 C -0.112862 0.438407 0.000554 0.003386 -0.042371 5.373099 7 H 0.003385 -0.044466 -0.000042 -0.000062 -0.002376 0.387642 8 H 0.000550 -0.049768 0.001855 -0.000042 0.002275 0.397092 9 C 0.093345 -0.055765 -0.021009 -0.010523 0.000216 -0.018447 10 C -0.055746 -0.052618 -0.006382 0.001081 0.000010 -0.055811 11 H -0.021016 -0.006385 0.000960 -0.000564 0.000397 0.000461 12 H -0.010528 0.001081 -0.000563 -0.000289 -0.000016 0.000187 13 H 0.000216 0.000010 0.000397 -0.000016 0.000004 0.000216 14 C -0.018443 -0.055803 0.000461 0.000187 0.000216 0.093335 15 H 0.000187 0.001082 -0.000011 0.000000 -0.000016 -0.010551 16 H 0.000460 -0.006386 -0.000005 -0.000011 0.000398 -0.020973 7 8 9 10 11 12 1 C 0.003385 0.000550 0.093345 -0.055746 -0.021016 -0.010528 2 C -0.044466 -0.049768 -0.055765 -0.052618 -0.006385 0.001081 3 H -0.000042 0.001855 -0.021009 -0.006382 0.000960 -0.000563 4 H -0.000062 -0.000042 -0.010523 0.001081 -0.000564 -0.000289 5 H -0.002376 0.002275 0.000216 0.000010 0.000397 -0.000016 6 C 0.387642 0.397092 -0.018447 -0.055811 0.000461 0.000187 7 H 0.471713 -0.024071 0.000187 0.001083 -0.000011 0.000000 8 H -0.024071 0.474405 0.000460 -0.006387 -0.000005 -0.000011 9 C 0.000187 0.000460 5.373016 0.438475 0.397080 0.387659 10 C 0.001083 -0.006387 0.438475 5.303737 -0.049726 -0.044501 11 H -0.000011 -0.000005 0.397080 -0.049726 0.474402 -0.024076 12 H 0.000000 -0.000011 0.387659 -0.044501 -0.024076 0.471774 13 H -0.000016 0.000398 -0.042373 0.407689 0.002274 -0.002379 14 C -0.010555 -0.020976 -0.112886 0.438398 0.000555 0.003388 15 H -0.000293 -0.000561 0.003387 -0.044483 -0.000042 -0.000062 16 H -0.000561 0.000957 0.000548 -0.049764 0.001857 -0.000042 13 14 15 16 1 C 0.000216 -0.018443 0.000187 0.000460 2 C 0.000010 -0.055803 0.001082 -0.006386 3 H 0.000397 0.000461 -0.000011 -0.000005 4 H -0.000016 0.000187 0.000000 -0.000011 5 H 0.000004 0.000216 -0.000016 0.000398 6 C 0.000216 0.093335 -0.010551 -0.020973 7 H -0.000016 -0.010555 -0.000293 -0.000561 8 H 0.000398 -0.020976 -0.000561 0.000957 9 C -0.042373 -0.112886 0.003387 0.000548 10 C 0.407689 0.438398 -0.044483 -0.049764 11 H 0.002274 0.000555 -0.000042 0.001857 12 H -0.002379 0.003388 -0.000062 -0.000042 13 H 0.468735 -0.042380 -0.002379 0.002276 14 C -0.042380 5.373133 0.387648 0.397092 15 H -0.002379 0.387648 0.471734 -0.024071 16 H 0.002276 0.397092 -0.024071 0.474399 Mulliken charges: 1 1 C -0.433344 2 C -0.225085 3 H 0.223817 4 H 0.218358 5 H 0.207341 6 C -0.433365 7 H 0.218443 8 H 0.223827 9 C -0.433370 10 C -0.225056 11 H 0.223839 12 H 0.218380 13 H 0.207328 14 C -0.433369 15 H 0.218430 16 H 0.223825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008831 2 C -0.017744 6 C 0.008906 9 C 0.008850 10 C -0.017728 14 C 0.008886 Electronic spatial extent (au): = 569.9060 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0011 Z= 0.0000 Tot= 0.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3725 YY= -35.6430 ZZ= -36.8766 XY= 0.0072 XZ= 2.0250 YZ= -0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4085 YY= 3.3210 ZZ= 2.0875 XY= 0.0072 XZ= 2.0250 YZ= -0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0078 ZZZ= 0.0001 XYY= 0.0004 XXY= 0.0011 XXZ= 0.0002 XZZ= -0.0002 YZZ= 0.0010 YYZ= -0.0014 XYZ= 0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6887 YYYY= -308.1997 ZZZZ= -86.4989 XXXY= 0.0493 XXXZ= 13.2368 YYYX= 0.0150 YYYZ= -0.0132 ZZZX= 2.6544 ZZZY= -0.0033 XXYY= -111.4759 XXZZ= -73.4706 YYZZ= -68.8250 XXYZ= -0.0048 YYXZ= 4.0232 ZZXY= 0.0027 N-N= 2.317566467738D+02 E-N=-1.001854199613D+03 KE= 2.312267906115D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP64|FTS|RHF|3-21G|C6H10|AMS111|25-Nov-201 3|0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,-1.2178937752,-0.7330078779,2.0362401705|C,0.0062 581472,-1.3684449708,2.2031323198|H,-1.3245756323,0.2832848368,2.36768 35027|H,-2.1213061764,-1.3122628615,2.1143173433|H,0.0396497955,-2.439 7157926,2.1098345861|C,1.1931432995,-0.6600794223,2.0636958657|H,2.128 0457384,-1.1834795444,2.1623045851|H,1.2300170639,0.360527632,2.396882 6324|C,-1.2075527021,-0.3252011791,0.0571949873|C,-0.0202315871,0.3825 60334,-0.0823245544|H,-1.2452936571,-1.3458466671,-0.275753727|H,-2.14 19570201,0.1989901532,-0.0417056682|H,-0.0531203093,1.4538370765,0.011 1115947|C,1.2034424532,-0.2535611767,0.0844907933|H,2.1072318803,0.325 0727523,0.0066296192|H,1.3089725117,-1.2698456825,-0.2471414004||Versi on=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=2.625e-009|RMSF=2.8 93e-005|Dipole=0.0004152,0.0000124,0.0000195|Quadrupole=2.4684218,1.65 22357,-4.1206575,0.0094185,0.0352326,1.3041686|PG=C01 [X(C6H10)]||@ SOME THINGS ARE EASY, THEY ARE ONLY HARD TO DO. -- A. EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 5 minutes 38.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 17:57:18 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2178937752,-0.7330078779,2.0362401705 C,0,0.0062581472,-1.3684449708,2.2031323198 H,0,-1.3245756323,0.2832848368,2.3676835027 H,0,-2.1213061764,-1.3122628615,2.1143173433 H,0,0.0396497955,-2.4397157926,2.1098345861 C,0,1.1931432995,-0.6600794223,2.0636958657 H,0,2.1280457384,-1.1834795444,2.1623045851 H,0,1.2300170639,0.360527632,2.3968826324 C,0,-1.2075527021,-0.3252011791,0.0571949873 C,0,-0.0202315871,0.382560334,-0.0823245544 H,0,-1.2452936571,-1.3458466671,-0.275753727 H,0,-2.1419570201,0.1989901532,-0.0417056682 H,0,-0.0531203093,1.4538370765,0.0111115947 C,0,1.2034424532,-0.2535611767,0.0844907933 H,0,2.1072318803,0.3250727523,0.0066296192 H,0,1.3089725117,-1.2698456825,-0.2471414004 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0207 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.392 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0758 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.3892 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3921 calculate D2E/DX2 analytically ! ! R9 R(3,12) 2.5457 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(6,14) 2.0205 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.076 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0758 calculate D2E/DX2 analytically ! ! R17 R(10,14) 1.3892 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.8897 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0026 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 101.8559 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 90.5168 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 113.7981 calculate D2E/DX2 analytically ! ! A6 A(3,1,11) 122.6457 calculate D2E/DX2 analytically ! ! A7 A(4,1,9) 100.6035 calculate D2E/DX2 analytically ! ! A8 A(4,1,11) 85.5605 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 118.1878 calculate D2E/DX2 analytically ! ! A10 A(1,2,6) 120.4986 calculate D2E/DX2 analytically ! ! A11 A(5,2,6) 118.1976 calculate D2E/DX2 analytically ! ! A12 A(1,3,12) 73.0552 calculate D2E/DX2 analytically ! ! A13 A(2,6,7) 119.0193 calculate D2E/DX2 analytically ! ! A14 A(2,6,8) 118.8577 calculate D2E/DX2 analytically ! ! A15 A(2,6,14) 101.8447 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 113.8225 calculate D2E/DX2 analytically ! ! A17 A(7,6,14) 100.5568 calculate D2E/DX2 analytically ! ! A18 A(8,6,14) 96.4589 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 101.8615 calculate D2E/DX2 analytically ! ! A20 A(1,9,12) 100.5974 calculate D2E/DX2 analytically ! ! A21 A(3,9,10) 90.5282 calculate D2E/DX2 analytically ! ! A22 A(3,9,11) 122.6373 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 118.8765 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 118.9974 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 113.8211 calculate D2E/DX2 analytically ! ! A26 A(9,10,13) 118.1921 calculate D2E/DX2 analytically ! ! A27 A(9,10,14) 120.495 calculate D2E/DX2 analytically ! ! A28 A(13,10,14) 118.1942 calculate D2E/DX2 analytically ! ! A29 A(6,14,10) 101.8448 calculate D2E/DX2 analytically ! ! A30 A(6,14,15) 100.5656 calculate D2E/DX2 analytically ! ! A31 A(6,14,16) 96.463 calculate D2E/DX2 analytically ! ! A32 A(10,14,15) 119.0094 calculate D2E/DX2 analytically ! ! A33 A(10,14,16) 118.8602 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.8232 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 164.4935 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -35.8146 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 18.1012 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 177.793 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) -91.2502 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) 68.4417 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,5) -67.1086 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,6) 92.5833 calculate D2E/DX2 analytically ! ! D9 D(2,1,3,12) 128.5782 calculate D2E/DX2 analytically ! ! D10 D(4,1,3,12) -83.365 calculate D2E/DX2 analytically ! ! D11 D(11,1,3,12) 17.1249 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,10) -54.939 calculate D2E/DX2 analytically ! ! D13 D(2,1,9,12) -177.8434 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,10) -177.8493 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) 59.2463 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,7) -177.7721 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,8) 35.8107 calculate D2E/DX2 analytically ! ! D18 D(1,2,6,14) -68.478 calculate D2E/DX2 analytically ! ! D19 D(5,2,6,7) -18.0822 calculate D2E/DX2 analytically ! ! D20 D(5,2,6,8) -164.4993 calculate D2E/DX2 analytically ! ! D21 D(5,2,6,14) 91.212 calculate D2E/DX2 analytically ! ! D22 D(2,6,14,10) 55.0188 calculate D2E/DX2 analytically ! ! D23 D(2,6,14,15) 177.9184 calculate D2E/DX2 analytically ! ! D24 D(2,6,14,16) -66.3193 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,10) 177.9259 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -59.1745 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.5878 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,10) -66.3154 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.5841 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 172.3465 calculate D2E/DX2 analytically ! ! D31 D(1,9,10,13) -91.2382 calculate D2E/DX2 analytically ! ! D32 D(1,9,10,14) 68.4444 calculate D2E/DX2 analytically ! ! D33 D(3,9,10,13) -67.0945 calculate D2E/DX2 analytically ! ! D34 D(3,9,10,14) 92.5881 calculate D2E/DX2 analytically ! ! D35 D(11,9,10,13) 164.5156 calculate D2E/DX2 analytically ! ! D36 D(11,9,10,14) -35.8018 calculate D2E/DX2 analytically ! ! D37 D(12,9,10,13) 18.1072 calculate D2E/DX2 analytically ! ! D38 D(12,9,10,14) 177.7898 calculate D2E/DX2 analytically ! ! D39 D(9,10,14,6) -68.4778 calculate D2E/DX2 analytically ! ! D40 D(9,10,14,15) -177.7784 calculate D2E/DX2 analytically ! ! D41 D(9,10,14,16) 35.8167 calculate D2E/DX2 analytically ! ! D42 D(13,10,14,6) 91.2045 calculate D2E/DX2 analytically ! ! D43 D(13,10,14,15) -18.0962 calculate D2E/DX2 analytically ! ! D44 D(13,10,14,16) -164.5011 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217894 -0.733008 2.036240 2 6 0 0.006258 -1.368445 2.203132 3 1 0 -1.324576 0.283285 2.367684 4 1 0 -2.121306 -1.312263 2.114317 5 1 0 0.039650 -2.439716 2.109835 6 6 0 1.193143 -0.660079 2.063696 7 1 0 2.128046 -1.183480 2.162305 8 1 0 1.230017 0.360528 2.396883 9 6 0 -1.207553 -0.325201 0.057195 10 6 0 -0.020232 0.382560 -0.082325 11 1 0 -1.245294 -1.345847 -0.275754 12 1 0 -2.141957 0.198990 -0.041706 13 1 0 -0.053120 1.453837 0.011112 14 6 0 1.203442 -0.253561 0.084491 15 1 0 2.107232 0.325073 0.006630 16 1 0 1.308973 -1.269846 -0.247141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389310 0.000000 3 H 1.074284 2.127535 0.000000 4 H 1.076005 2.130158 1.801318 0.000000 5 H 2.121246 1.075844 3.056522 2.437396 0.000000 6 C 2.412296 1.389216 2.705781 3.378384 2.121269 7 H 3.378480 2.130226 3.756883 4.251574 2.437679 8 H 2.705208 2.127080 2.555927 3.756253 3.056261 9 C 2.020652 2.677077 2.392134 2.457842 3.200002 10 C 2.677163 2.879242 2.777356 3.480255 3.574128 11 H 2.391995 2.777007 3.106142 2.545774 2.922099 12 H 2.457717 3.480083 2.545658 2.633011 4.043674 13 H 3.200021 3.574039 2.922366 4.043782 4.424138 14 C 3.146755 2.676725 3.448485 4.036706 3.199328 15 H 4.036746 3.479471 4.165768 5.000375 4.042576 16 H 3.447764 2.776802 4.023071 4.164745 2.921491 6 7 8 9 10 6 C 0.000000 7 H 1.075971 0.000000 8 H 1.074249 1.801511 0.000000 9 C 3.146670 4.036625 3.447624 0.000000 10 C 2.676711 3.479359 2.776702 1.389289 0.000000 11 H 3.448083 4.165322 4.022668 1.074242 2.127342 12 H 4.036534 5.000181 4.164495 1.075950 2.130039 13 H 3.199206 4.042345 2.921245 2.121277 1.075847 14 C 2.020548 2.457020 2.392690 2.412214 1.389193 15 H 2.457154 2.631178 2.546384 3.378344 2.130098 16 H 2.392739 2.546325 3.107284 2.705157 2.127062 11 12 13 14 15 11 H 0.000000 12 H 1.801473 0.000000 13 H 3.056436 2.437349 0.000000 14 C 2.705397 3.378228 2.121213 0.000000 15 H 3.756480 4.251334 2.437468 1.075972 0.000000 16 H 2.555557 3.756141 3.056213 1.074221 1.801495 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 0.978172 1.205478 -0.256429 2 6 0 1.412573 -0.001242 0.277711 3 1 0 0.823996 1.278022 -1.317115 4 1 0 1.303044 2.124641 0.198964 5 1 0 1.804388 -0.001772 1.279670 6 6 0 0.976090 -1.206817 -0.257070 7 1 0 1.298904 -2.126931 0.197789 8 1 0 0.821900 -1.277904 -1.317817 9 6 0 -0.976300 1.206888 0.256473 10 6 0 -1.412588 0.000896 -0.277716 11 1 0 -0.821882 1.278840 1.317121 12 1 0 -1.299725 2.126484 -0.198949 13 1 0 -1.804280 0.000921 -1.279726 14 6 0 -0.977953 -1.205325 0.257056 15 1 0 -1.302356 -2.124849 -0.197865 16 1 0 -0.823953 -1.276716 1.317781 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909766 4.0331427 2.4715403 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7566467738 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ams_ts_chair_hf321g.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=4724635. 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(RHF) = -231.619322309 A.U. after 1 cycles NFock= 1 Conv=0.89D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.14D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.74D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.68D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.96D-10 5.61D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.09D-11 2.07D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.27D-12 4.85D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.44D-14 7.96D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 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=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.47D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-12 5.58D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.81D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 299 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03227 -0.95520 -0.87204 Alpha occ. eigenvalues -- -0.76459 -0.74766 -0.65471 -0.63084 -0.60681 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50792 -0.50752 -0.50298 Alpha occ. eigenvalues -- -0.47903 -0.33709 -0.28108 Alpha virt. eigenvalues -- 0.14414 0.20674 0.28004 0.28801 0.30973 Alpha virt. eigenvalues -- 0.32782 0.33094 0.34108 0.37757 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41866 0.53026 0.53983 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88000 0.88841 0.89366 Alpha virt. eigenvalues -- 0.93599 0.97947 0.98266 1.06960 1.07132 Alpha virt. eigenvalues -- 1.07493 1.09168 1.12130 1.14696 1.20024 Alpha virt. eigenvalues -- 1.26122 1.28953 1.29576 1.31546 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40629 1.41953 1.43382 Alpha virt. eigenvalues -- 1.45970 1.48860 1.61262 1.62728 1.67684 Alpha virt. eigenvalues -- 1.77712 1.95834 2.00054 2.28233 2.30802 Alpha virt. eigenvalues -- 2.75409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372966 0.438498 0.397064 0.387646 -0.042377 -0.112862 2 C 0.438498 5.303702 -0.049698 -0.044489 0.407685 0.438407 3 H 0.397064 -0.049698 0.474434 -0.024105 0.002273 0.000554 4 H 0.387646 -0.044489 -0.024105 0.471823 -0.002380 0.003386 5 H -0.042377 0.407685 0.002273 -0.002380 0.468721 -0.042371 6 C -0.112862 0.438407 0.000554 0.003386 -0.042371 5.373099 7 H 0.003385 -0.044466 -0.000042 -0.000062 -0.002376 0.387642 8 H 0.000550 -0.049768 0.001855 -0.000042 0.002275 0.397092 9 C 0.093345 -0.055765 -0.021009 -0.010523 0.000216 -0.018447 10 C -0.055746 -0.052618 -0.006382 0.001081 0.000010 -0.055811 11 H -0.021016 -0.006385 0.000960 -0.000564 0.000397 0.000461 12 H -0.010528 0.001081 -0.000563 -0.000289 -0.000016 0.000187 13 H 0.000216 0.000010 0.000397 -0.000016 0.000004 0.000216 14 C -0.018443 -0.055803 0.000461 0.000187 0.000216 0.093335 15 H 0.000187 0.001082 -0.000011 0.000000 -0.000016 -0.010551 16 H 0.000460 -0.006386 -0.000005 -0.000011 0.000398 -0.020973 7 8 9 10 11 12 1 C 0.003385 0.000550 0.093345 -0.055746 -0.021016 -0.010528 2 C -0.044466 -0.049768 -0.055765 -0.052618 -0.006385 0.001081 3 H -0.000042 0.001855 -0.021009 -0.006382 0.000960 -0.000563 4 H -0.000062 -0.000042 -0.010523 0.001081 -0.000564 -0.000289 5 H -0.002376 0.002275 0.000216 0.000010 0.000397 -0.000016 6 C 0.387642 0.397092 -0.018447 -0.055811 0.000461 0.000187 7 H 0.471713 -0.024071 0.000187 0.001083 -0.000011 0.000000 8 H -0.024071 0.474405 0.000460 -0.006387 -0.000005 -0.000011 9 C 0.000187 0.000460 5.373016 0.438475 0.397080 0.387659 10 C 0.001083 -0.006387 0.438475 5.303737 -0.049726 -0.044501 11 H -0.000011 -0.000005 0.397080 -0.049726 0.474402 -0.024076 12 H 0.000000 -0.000011 0.387659 -0.044501 -0.024076 0.471774 13 H -0.000016 0.000398 -0.042373 0.407689 0.002274 -0.002379 14 C -0.010555 -0.020976 -0.112886 0.438398 0.000555 0.003388 15 H -0.000293 -0.000561 0.003387 -0.044483 -0.000042 -0.000062 16 H -0.000561 0.000957 0.000548 -0.049764 0.001857 -0.000042 13 14 15 16 1 C 0.000216 -0.018443 0.000187 0.000460 2 C 0.000010 -0.055803 0.001082 -0.006386 3 H 0.000397 0.000461 -0.000011 -0.000005 4 H -0.000016 0.000187 0.000000 -0.000011 5 H 0.000004 0.000216 -0.000016 0.000398 6 C 0.000216 0.093335 -0.010551 -0.020973 7 H -0.000016 -0.010555 -0.000293 -0.000561 8 H 0.000398 -0.020976 -0.000561 0.000957 9 C -0.042373 -0.112886 0.003387 0.000548 10 C 0.407689 0.438398 -0.044483 -0.049764 11 H 0.002274 0.000555 -0.000042 0.001857 12 H -0.002379 0.003388 -0.000062 -0.000042 13 H 0.468735 -0.042380 -0.002379 0.002276 14 C -0.042380 5.373133 0.387648 0.397092 15 H -0.002379 0.387648 0.471734 -0.024071 16 H 0.002276 0.397092 -0.024071 0.474399 Mulliken charges: 1 1 C -0.433344 2 C -0.225085 3 H 0.223817 4 H 0.218358 5 H 0.207341 6 C -0.433365 7 H 0.218443 8 H 0.223827 9 C -0.433370 10 C -0.225056 11 H 0.223839 12 H 0.218380 13 H 0.207328 14 C -0.433369 15 H 0.218430 16 H 0.223825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008831 2 C -0.017744 6 C 0.008906 9 C 0.008850 10 C -0.017728 14 C 0.008886 APT charges: 1 1 C 0.084233 2 C -0.212414 3 H -0.009744 4 H 0.017945 5 H 0.027458 6 C 0.084182 7 H 0.018066 8 H -0.009732 9 C 0.084154 10 C -0.212447 11 H -0.009712 12 H 0.017991 13 H 0.027460 14 C 0.084258 15 H 0.018039 16 H -0.009738 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092434 2 C -0.184957 6 C 0.092517 9 C 0.092434 10 C -0.184987 14 C 0.092559 Electronic spatial extent (au): = 569.9060 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0011 Z= 0.0000 Tot= 0.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3725 YY= -35.6430 ZZ= -36.8766 XY= 0.0072 XZ= 2.0250 YZ= -0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4085 YY= 3.3210 ZZ= 2.0875 XY= 0.0072 XZ= 2.0250 YZ= -0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0078 ZZZ= 0.0001 XYY= 0.0004 XXY= 0.0011 XXZ= 0.0002 XZZ= -0.0002 YZZ= 0.0010 YYZ= -0.0014 XYZ= 0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6887 YYYY= -308.1997 ZZZZ= -86.4989 XXXY= 0.0493 XXXZ= 13.2368 YYYX= 0.0150 YYYZ= -0.0132 ZZZX= 2.6544 ZZZY= -0.0033 XXYY= -111.4759 XXZZ= -73.4706 YYZZ= -68.8250 XXYZ= -0.0048 YYXZ= 4.0232 ZZXY= 0.0027 N-N= 2.317566467738D+02 E-N=-1.001854199612D+03 KE= 2.312267906149D+02 Exact polarizability: 64.166 0.008 70.939 5.802 -0.005 49.764 Approx polarizability: 63.872 0.006 69.190 7.400 -0.006 45.877 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 --- -817.9370 -4.9839 -0.9968 -0.0002 0.0004 0.0007 Low frequencies --- 4.2639 209.5104 395.8453 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0444389 2.5587704 0.4526959 Diagonal vibrational hyperpolarizability: 0.0091186 -0.0183994 0.0047203 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 -- -817.9370 209.5104 395.8453 Red. masses -- 9.8864 2.2189 6.7626 Frc consts -- 3.8970 0.0574 0.6243 IR Inten -- 5.8617 1.5741 0.0000 Raman Activ -- 0.0000 0.0000 16.9153 Depolar (P) -- 0.6901 0.5439 0.3836 Depolar (U) -- 0.8167 0.7045 0.5545 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 3 1 -0.20 -0.04 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 4 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 5 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.03 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.24 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 10 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 11 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.15 -0.02 0.01 12 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 13 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 14 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 15 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 16 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.1514 422.0245 497.0762 Red. masses -- 4.3750 1.9982 1.8038 Frc consts -- 0.4529 0.2097 0.2626 IR Inten -- 0.0015 6.3513 0.0000 Raman Activ -- 17.2173 0.0037 3.8787 Depolar (P) -- 0.7500 0.7489 0.5426 Depolar (U) -- 0.8571 0.8564 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 3 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 5 1 0.01 0.11 -0.01 -0.37 0.00 0.25 0.10 0.00 -0.15 6 6 -0.20 0.17 0.04 0.04 0.05 -0.06 0.00 -0.09 0.06 7 1 -0.16 0.14 -0.04 -0.02 -0.02 -0.16 0.05 0.03 0.28 8 1 -0.26 0.22 0.05 0.18 0.24 -0.09 0.02 -0.36 0.08 9 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 10 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 11 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 12 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 13 1 0.01 -0.11 -0.01 -0.37 0.00 0.25 -0.10 0.00 0.15 14 6 -0.20 -0.17 0.04 0.04 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.16 -0.14 -0.04 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.26 -0.22 0.05 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.0566 574.7456 876.0911 Red. masses -- 1.5774 2.6374 1.6023 Frc consts -- 0.2592 0.5133 0.7246 IR Inten -- 1.2912 0.0000 171.3573 Raman Activ -- 0.0000 36.2023 0.0191 Depolar (P) -- 0.7205 0.7495 0.7222 Depolar (U) -- 0.8376 0.8568 0.8387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 2 6 0.10 0.00 0.05 0.22 0.00 0.02 0.14 0.00 -0.01 3 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 4 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.35 0.03 0.11 5 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.31 0.00 0.17 6 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.35 -0.03 0.11 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.13 -0.03 -0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.03 -0.01 10 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 11 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.15 -0.04 -0.03 12 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.38 -0.03 0.12 13 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.35 0.00 0.18 14 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.03 -0.01 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.37 0.03 0.12 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.15 0.03 -0.03 10 11 12 A A A Frequencies -- 876.5763 905.0971 909.5648 Red. masses -- 1.3914 1.1814 1.1447 Frc consts -- 0.6299 0.5702 0.5580 IR Inten -- 0.3353 30.2597 0.0017 Raman Activ -- 9.7363 0.0001 0.7422 Depolar (P) -- 0.7222 0.6242 0.7500 Depolar (U) -- 0.8387 0.7686 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 2 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 3 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 4 1 0.32 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.26 5 1 0.43 0.00 -0.17 0.00 0.11 0.00 0.00 0.06 0.00 6 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 7 1 0.32 -0.02 -0.16 0.42 0.02 -0.17 0.21 -0.11 -0.26 8 1 -0.14 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 9 6 0.00 0.03 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 10 6 0.10 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 11 1 0.13 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 12 1 -0.29 0.02 0.15 0.42 0.02 -0.17 -0.20 0.11 0.25 13 1 -0.40 0.00 0.15 0.00 0.11 0.00 0.00 -0.06 0.00 14 6 0.00 -0.03 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 15 1 -0.29 -0.02 0.15 -0.42 0.02 0.17 0.21 0.11 -0.25 16 1 0.13 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.19 0.07 13 14 15 A A A Frequencies -- 1019.1044 1087.1693 1097.1025 Red. masses -- 1.2973 1.9462 1.2729 Frc consts -- 0.7938 1.3553 0.9027 IR Inten -- 3.4758 0.0000 38.4674 Raman Activ -- 0.0000 36.3987 0.0000 Depolar (P) -- 0.1348 0.1283 0.3086 Depolar (U) -- 0.2376 0.2274 0.4717 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 3 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 4 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 5 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 6 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 7 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.11 0.14 0.20 8 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.24 -0.08 -0.05 9 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 10 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 11 1 -0.24 0.29 0.10 -0.03 -0.09 0.01 0.25 -0.08 -0.05 12 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 13 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 14 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 15 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.3965 1135.3802 1137.2558 Red. masses -- 1.0524 1.7032 1.0262 Frc consts -- 0.7604 1.2936 0.7819 IR Inten -- 0.0001 4.2841 2.7716 Raman Activ -- 3.5610 0.0000 0.0001 Depolar (P) -- 0.7500 0.6688 0.4090 Depolar (U) -- 0.8571 0.8015 0.5806 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.02 -0.01 0.01 2 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 3 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 4 1 -0.26 0.16 -0.10 0.31 -0.27 0.09 0.24 -0.12 0.06 5 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 6 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 7 1 0.26 0.16 0.10 0.31 0.26 0.10 -0.24 -0.12 -0.06 8 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 9 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 10 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 11 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 12 1 -0.26 -0.16 -0.10 0.31 0.27 0.10 -0.24 -0.12 -0.05 13 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 15 1 0.26 -0.16 0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1164.8955 1221.9647 1247.2916 Red. masses -- 1.2576 1.1709 1.2331 Frc consts -- 1.0055 1.0301 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9800 12.6012 7.7135 Depolar (P) -- 0.6643 0.0862 0.7500 Depolar (U) -- 0.7983 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 2 6 -0.03 0.00 0.04 0.00 0.00 0.04 0.00 -0.02 0.00 3 1 -0.16 0.01 0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 4 1 -0.40 0.20 0.00 -0.04 0.02 -0.01 -0.34 0.07 0.09 5 1 0.20 0.00 -0.04 0.28 0.00 -0.07 0.00 0.01 0.00 6 6 0.03 -0.06 -0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 7 1 -0.40 -0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 8 1 -0.16 -0.01 0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 9 6 -0.03 0.06 0.02 0.03 0.03 0.04 0.07 0.01 -0.02 10 6 0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 0.02 0.00 11 1 0.16 0.01 -0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 12 1 0.40 0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 13 1 -0.20 0.00 0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 14 6 -0.03 -0.06 0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 15 1 0.40 -0.20 0.00 0.04 -0.02 0.01 0.34 -0.07 -0.09 16 1 0.16 -0.01 -0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1006 1367.8435 1391.5841 Red. masses -- 1.3423 1.4594 1.8724 Frc consts -- 1.2698 1.6088 2.1363 IR Inten -- 6.1810 2.9437 0.0001 Raman Activ -- 0.0000 0.0005 23.8926 Depolar (P) -- 0.4852 0.3553 0.2107 Depolar (U) -- 0.6534 0.5243 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 3 1 -0.40 0.08 0.07 0.20 -0.19 0.02 -0.19 0.39 -0.03 4 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 11 1 -0.40 -0.08 0.06 -0.20 -0.19 -0.02 0.19 0.39 0.03 12 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 14 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.8635 1414.4409 1575.2198 Red. masses -- 1.3661 1.9609 1.4007 Frc consts -- 1.6044 2.3114 2.0478 IR Inten -- 0.0019 1.1696 4.9174 Raman Activ -- 26.0706 0.0441 0.0000 Depolar (P) -- 0.7500 0.7495 0.4373 Depolar (U) -- 0.8571 0.8568 0.6085 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.02 -0.07 -0.02 -0.01 -0.02 2 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 1 0.08 -0.21 0.04 -0.11 0.37 -0.04 0.00 -0.14 -0.03 4 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 0.00 0.62 -0.01 0.03 0.03 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 -0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 7 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.07 -0.18 -0.04 -0.12 -0.39 -0.05 0.00 -0.14 0.03 9 6 0.03 0.05 0.05 -0.04 -0.02 -0.07 0.02 -0.01 0.02 10 6 0.00 -0.07 -0.01 0.07 0.00 0.15 0.00 0.12 0.00 11 1 0.08 0.21 0.04 -0.12 -0.37 -0.04 0.00 -0.14 0.03 12 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 0.00 -0.62 -0.01 0.03 -0.03 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 -0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 15 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 -0.07 0.18 -0.04 -0.12 0.39 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9707 1677.7390 1679.4786 Red. masses -- 1.2441 1.4322 1.2232 Frc consts -- 1.8905 2.3752 2.0328 IR Inten -- 0.0000 0.2028 11.5166 Raman Activ -- 18.3295 0.0001 0.0203 Depolar (P) -- 0.7500 0.5968 0.7462 Depolar (U) -- 0.8571 0.7475 0.8546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 -0.07 0.02 -0.01 0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 3 1 0.08 0.26 0.02 0.11 0.33 0.03 -0.07 -0.32 -0.04 4 1 -0.07 0.19 -0.29 0.01 0.08 -0.28 0.07 -0.15 0.32 5 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 6 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.05 -0.03 7 1 0.07 0.19 0.29 -0.01 0.08 0.30 0.07 0.14 0.30 8 1 -0.08 0.26 -0.02 -0.11 0.35 -0.03 -0.07 0.31 -0.04 9 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 10 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 11 1 0.08 -0.26 0.02 -0.11 0.35 -0.03 -0.07 0.33 -0.05 12 1 -0.07 -0.19 -0.29 -0.01 0.08 0.30 0.07 0.15 0.33 13 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 14 6 0.00 0.00 -0.02 -0.01 -0.07 0.02 -0.01 0.06 -0.03 15 1 0.07 -0.19 0.29 0.01 0.08 -0.28 0.07 -0.16 0.34 16 1 -0.08 -0.26 -0.02 0.11 0.33 0.03 -0.08 -0.34 -0.05 31 32 33 A A A Frequencies -- 1680.7194 1732.0306 3299.2830 Red. masses -- 1.2185 2.5170 1.0604 Frc consts -- 2.0281 4.4489 6.8007 IR Inten -- 0.0125 0.0000 18.8199 Raman Activ -- 18.7271 3.3329 0.7456 Depolar (P) -- 0.7470 0.7500 0.6559 Depolar (U) -- 0.8552 0.8571 0.7922 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.04 -0.02 0.11 -0.03 -0.01 -0.03 0.01 2 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 3 1 0.08 0.33 0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.30 4 1 -0.06 0.16 -0.34 0.03 -0.02 0.22 0.12 0.37 0.19 5 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 6 6 0.01 0.06 0.04 0.02 0.12 0.03 0.00 0.03 0.01 7 1 -0.06 -0.15 -0.34 -0.03 -0.02 -0.22 0.10 -0.28 0.15 8 1 0.07 -0.33 0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.22 9 6 -0.01 -0.05 -0.03 -0.02 -0.11 -0.03 -0.01 0.03 0.01 10 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 11 1 -0.07 0.31 -0.04 -0.04 0.32 -0.06 -0.05 -0.01 -0.28 12 1 0.05 0.15 0.32 0.03 0.02 0.22 0.12 -0.34 0.18 13 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 -0.25 14 6 -0.01 0.05 -0.03 0.02 -0.12 0.03 0.00 -0.03 0.01 15 1 0.05 -0.15 0.32 -0.03 0.02 -0.22 0.09 0.28 0.14 16 1 -0.07 -0.31 -0.04 0.04 0.32 0.06 -0.04 0.01 -0.21 34 35 36 A A A Frequencies -- 3299.7594 3304.0826 3306.1097 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7930 6.8397 6.8076 IR Inten -- 0.2713 0.0271 42.0487 Raman Activ -- 47.8965 148.7315 0.0839 Depolar (P) -- 0.7495 0.2684 0.4912 Depolar (U) -- 0.8568 0.4233 0.6588 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 3 1 0.05 -0.01 0.30 0.04 -0.01 0.23 -0.05 0.01 -0.32 4 1 -0.10 -0.29 -0.15 -0.10 -0.29 -0.15 0.10 0.29 0.15 5 1 -0.01 0.00 -0.03 0.14 0.00 0.35 0.01 0.00 0.01 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 0.12 -0.36 0.19 -0.10 0.29 -0.15 -0.11 0.31 -0.16 8 1 -0.06 -0.01 -0.35 0.04 0.01 0.22 0.06 0.01 0.33 9 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 11 1 0.05 0.01 0.28 -0.04 -0.01 -0.25 0.06 0.02 0.34 12 1 -0.09 0.27 -0.14 0.11 -0.31 0.16 -0.11 0.31 -0.16 13 1 -0.01 0.00 -0.04 -0.15 0.00 -0.37 0.00 0.00 -0.01 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.12 0.35 0.19 0.10 0.29 0.15 0.11 0.32 0.17 16 1 -0.06 0.01 -0.34 -0.04 0.01 -0.22 -0.06 0.02 -0.34 37 38 39 A A A Frequencies -- 3316.9137 3319.4899 3372.5150 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0509 7.0351 7.4694 IR Inten -- 26.5368 0.0058 6.3068 Raman Activ -- 0.0452 319.9387 0.1492 Depolar (P) -- 0.2432 0.1416 0.6790 Depolar (U) -- 0.3912 0.2481 0.8088 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 2 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 3 1 -0.04 0.01 -0.22 -0.04 0.01 -0.26 -0.06 0.03 -0.38 4 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.11 -0.31 -0.15 5 1 0.23 0.00 0.59 0.21 0.00 0.51 0.00 0.00 -0.01 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 0.02 -0.08 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 8 1 -0.04 -0.01 -0.22 -0.04 -0.01 -0.26 0.06 0.03 0.36 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 11 1 -0.04 -0.01 -0.21 0.04 0.02 0.27 0.06 0.03 0.35 12 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 13 1 0.23 0.00 0.57 -0.21 0.00 -0.53 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.09 -0.28 -0.13 16 1 -0.04 0.01 -0.21 0.04 -0.02 0.27 -0.06 0.03 -0.34 40 41 42 A A A Frequencies -- 3378.1319 3378.5269 3383.0315 Red. masses -- 1.1145 1.1137 1.1122 Frc consts -- 7.4935 7.4896 7.4997 IR Inten -- 0.0700 0.0120 43.1965 Raman Activ -- 122.7401 95.3866 0.1870 Depolar (P) -- 0.6469 0.7400 0.6819 Depolar (U) -- 0.7856 0.8506 0.8109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 0.01 0.01 0.03 0.01 0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 1 0.07 -0.03 0.43 -0.04 0.02 -0.27 -0.05 0.03 -0.34 4 1 0.12 0.35 0.17 -0.07 -0.19 -0.09 -0.08 -0.25 -0.12 5 1 0.06 0.00 0.16 0.01 0.00 0.04 -0.06 0.00 -0.15 6 6 -0.01 0.02 -0.03 -0.02 0.03 -0.05 0.01 -0.02 0.04 7 1 0.07 -0.22 0.11 0.11 -0.33 0.16 -0.09 0.27 -0.13 8 1 0.05 0.02 0.26 0.07 0.03 0.44 -0.06 -0.03 -0.36 9 6 0.01 -0.01 0.03 0.02 -0.03 0.05 0.01 -0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 1 -0.04 -0.02 -0.22 -0.07 -0.03 -0.46 -0.06 -0.03 -0.37 12 1 -0.06 0.19 -0.09 -0.12 0.35 -0.17 -0.09 0.28 -0.13 13 1 -0.06 0.00 -0.15 -0.02 0.00 -0.04 -0.07 0.00 -0.16 14 6 0.02 0.03 0.05 -0.01 -0.01 -0.03 0.01 0.02 0.04 15 1 -0.12 -0.34 -0.17 0.07 0.20 0.10 -0.09 -0.28 -0.14 16 1 -0.07 0.03 -0.43 0.04 -0.02 0.28 -0.06 0.03 -0.38 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.10617 447.47765 730.20909 X 0.99990 0.00053 0.01381 Y -0.00053 1.00000 -0.00002 Z -0.01381 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19356 0.11862 Rotational constants (GHZ): 4.59098 4.03314 2.47154 1 imaginary frequencies ignored. Zero-point vibrational energy 400707.9 (Joules/Mol) 95.77149 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.44 569.53 603.06 607.20 715.18 (Kelvin) 759.75 826.93 1260.50 1261.20 1302.23 1308.66 1466.26 1564.19 1578.48 1593.29 1633.56 1636.26 1676.02 1758.13 1794.57 1823.07 1968.02 2002.18 2031.35 2035.06 2266.39 2310.63 2413.89 2416.39 2418.18 2492.00 4746.93 4747.61 4753.83 4756.75 4772.29 4776.00 4852.29 4860.37 4860.94 4867.42 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124115 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.850 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.888 7.780 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814767D-57 -57.088967 -131.452203 Total V=0 0.129402D+14 13.111941 30.191360 Vib (Bot) 0.217283D-69 -69.662975 -160.404927 Vib (Bot) 1 0.948188D+00 -0.023106 -0.053202 Vib (Bot) 2 0.451633D+00 -0.345214 -0.794886 Vib (Bot) 3 0.419188D+00 -0.377591 -0.869436 Vib (Bot) 4 0.415420D+00 -0.381513 -0.878465 Vib (Bot) 5 0.331497D+00 -0.479521 -1.104137 Vib (Bot) 6 0.303411D+00 -0.517968 -1.192666 Vib (Bot) 7 0.266524D+00 -0.574264 -1.322292 Vib (V=0) 0.345091D+01 0.537933 1.238637 Vib (V=0) 1 0.157194D+01 0.196437 0.452312 Vib (V=0) 2 0.117377D+01 0.069585 0.160225 Vib (V=0) 3 0.115247D+01 0.061630 0.141908 Vib (V=0) 4 0.115006D+01 0.060719 0.139811 Vib (V=0) 5 0.109991D+01 0.041357 0.095227 Vib (V=0) 6 0.108486D+01 0.035373 0.081449 Vib (V=0) 7 0.106660D+01 0.028001 0.064475 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128295D+06 5.108211 11.762090 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015734 0.000055313 0.000042175 2 6 -0.000076060 0.000011497 -0.000023877 3 1 0.000047129 -0.000029264 0.000009031 4 1 0.000005311 -0.000008971 -0.000050910 5 1 0.000004858 -0.000003818 0.000001543 6 6 0.000019459 0.000018133 -0.000017372 7 1 0.000003742 -0.000015412 0.000014116 8 1 0.000024872 0.000005121 -0.000034968 9 6 0.000025468 -0.000034716 -0.000017372 10 6 -0.000079848 -0.000005764 0.000046944 11 1 0.000003173 0.000012977 -0.000029615 12 1 -0.000041360 -0.000002092 0.000033096 13 1 -0.000003211 0.000003196 -0.000010918 14 6 0.000041506 0.000014851 0.000003790 15 1 0.000016017 0.000004007 0.000000872 16 1 0.000024676 -0.000025057 0.000033463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079848 RMS 0.000028926 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072034 RMS 0.000016949 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 --- -0.06238 0.00599 0.00965 0.01193 0.01323 Eigenvalues --- 0.01574 0.01931 0.02571 0.02660 0.03264 Eigenvalues --- 0.03456 0.03675 0.04930 0.05375 0.06027 Eigenvalues --- 0.06324 0.06664 0.06825 0.07270 0.08296 Eigenvalues --- 0.08637 0.09162 0.09746 0.12593 0.13756 Eigenvalues --- 0.14174 0.16948 0.17205 0.29885 0.33972 Eigenvalues --- 0.36133 0.37534 0.38734 0.38943 0.39182 Eigenvalues --- 0.39200 0.39387 0.39671 0.39828 0.45611 Eigenvalues --- 0.51537 0.54446 Eigenvectors required to have negative eigenvalues: R12 R4 D9 A22 A6 1 -0.55826 0.40207 -0.15236 -0.14896 -0.14420 R17 R7 R13 R1 D38 1 0.14403 0.14380 -0.14022 -0.13911 -0.13598 Angle between quadratic step and forces= 57.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043536 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62541 -0.00003 0.00000 -0.00008 -0.00008 2.62534 R2 2.03010 -0.00003 0.00000 -0.00008 -0.00008 2.03002 R3 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R4 3.81848 -0.00002 0.00000 -0.00042 -0.00042 3.81806 R5 4.52021 0.00001 0.00000 0.00049 0.00049 4.52070 R6 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R7 2.62524 0.00004 0.00000 0.00010 0.00010 2.62534 R8 4.52048 -0.00001 0.00000 0.00022 0.00022 4.52070 R9 4.81060 0.00000 0.00000 0.00001 0.00001 4.81060 R10 2.03329 0.00001 0.00000 0.00004 0.00004 2.03333 R11 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R12 3.81828 -0.00004 0.00000 -0.00022 -0.00022 3.81806 R13 2.62538 -0.00001 0.00000 -0.00004 -0.00004 2.62534 R14 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R15 2.03325 0.00002 0.00000 0.00008 0.00008 2.03333 R16 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R17 2.62519 0.00007 0.00000 0.00014 0.00014 2.62534 R18 2.03329 0.00002 0.00000 0.00004 0.00004 2.03333 R19 2.02998 0.00002 0.00000 0.00004 0.00004 2.03002 A1 2.07502 -0.00003 0.00000 -0.00027 -0.00027 2.07474 A2 2.07699 0.00000 0.00000 0.00009 0.00009 2.07707 A3 1.77772 0.00000 0.00000 -0.00010 -0.00010 1.77762 A4 1.57982 0.00000 0.00000 -0.00028 -0.00028 1.57954 A5 1.98615 0.00003 0.00000 0.00036 0.00036 1.98651 A6 2.14057 0.00002 0.00000 0.00035 0.00035 2.14092 A7 1.75586 -0.00002 0.00000 -0.00058 -0.00058 1.75528 A8 1.49331 -0.00001 0.00000 -0.00034 -0.00034 1.49297 A9 2.06277 0.00001 0.00000 0.00006 0.00006 2.06283 A10 2.10310 0.00001 0.00000 0.00004 0.00004 2.10314 A11 2.06294 -0.00002 0.00000 -0.00011 -0.00011 2.06283 A12 1.27505 -0.00002 0.00000 -0.00055 -0.00055 1.27451 A13 2.07728 0.00000 0.00000 -0.00020 -0.00020 2.07707 A14 2.07446 0.00001 0.00000 0.00029 0.00029 2.07474 A15 1.77753 0.00000 0.00000 0.00010 0.00010 1.77762 A16 1.98658 0.00000 0.00000 -0.00007 -0.00007 1.98651 A17 1.75505 0.00001 0.00000 0.00024 0.00024 1.75528 A18 1.68353 -0.00002 0.00000 -0.00037 -0.00037 1.68316 A19 1.77782 -0.00001 0.00000 -0.00020 -0.00020 1.77762 A20 1.75576 -0.00002 0.00000 -0.00047 -0.00047 1.75528 A21 1.58002 -0.00002 0.00000 -0.00048 -0.00048 1.57954 A22 2.14042 0.00002 0.00000 0.00049 0.00049 2.14092 A23 2.07479 -0.00001 0.00000 -0.00004 -0.00004 2.07474 A24 2.07690 0.00001 0.00000 0.00018 0.00018 2.07707 A25 1.98655 0.00000 0.00000 -0.00004 -0.00004 1.98651 A26 2.06284 0.00000 0.00000 -0.00001 -0.00001 2.06283 A27 2.10303 0.00001 0.00000 0.00011 0.00011 2.10314 A28 2.06288 -0.00001 0.00000 -0.00005 -0.00005 2.06283 A29 1.77753 -0.00002 0.00000 0.00010 0.00010 1.77762 A30 1.75520 0.00000 0.00000 0.00008 0.00008 1.75528 A31 1.68360 -0.00001 0.00000 -0.00044 -0.00044 1.68316 A32 2.07711 0.00002 0.00000 -0.00003 -0.00003 2.07707 A33 2.07450 0.00001 0.00000 0.00024 0.00024 2.07474 A34 1.98659 -0.00001 0.00000 -0.00008 -0.00008 1.98651 D1 2.87095 -0.00001 0.00000 0.00008 0.00008 2.87103 D2 -0.62508 -0.00001 0.00000 0.00005 0.00005 -0.62503 D3 0.31592 -0.00002 0.00000 -0.00036 -0.00036 0.31556 D4 3.10307 -0.00002 0.00000 -0.00039 -0.00039 3.10268 D5 -1.59262 0.00000 0.00000 0.00037 0.00037 -1.59224 D6 1.19453 0.00001 0.00000 0.00034 0.00034 1.19487 D7 -1.17127 0.00000 0.00000 0.00019 0.00019 -1.17108 D8 1.61588 0.00000 0.00000 0.00015 0.00015 1.61604 D9 2.24411 0.00002 0.00000 0.00035 0.00035 2.24446 D10 -1.45499 0.00002 0.00000 0.00069 0.00069 -1.45430 D11 0.29889 0.00003 0.00000 0.00071 0.00071 0.29960 D12 -0.95887 0.00000 0.00000 -0.00063 -0.00063 -0.95950 D13 -3.10395 -0.00001 0.00000 -0.00058 -0.00058 -3.10453 D14 -3.10406 0.00000 0.00000 -0.00048 -0.00048 -3.10453 D15 1.03404 0.00000 0.00000 -0.00043 -0.00043 1.03362 D16 -3.10271 -0.00002 0.00000 0.00002 0.00002 -3.10268 D17 0.62502 -0.00003 0.00000 0.00002 0.00002 0.62503 D18 -1.19517 -0.00001 0.00000 0.00029 0.00029 -1.19487 D19 -0.31559 -0.00001 0.00000 0.00003 0.00003 -0.31556 D20 -2.87105 -0.00002 0.00000 0.00002 0.00002 -2.87103 D21 1.59195 0.00000 0.00000 0.00030 0.00030 1.59224 D22 0.96026 -0.00002 0.00000 -0.00076 -0.00076 0.95950 D23 3.10526 0.00000 0.00000 -0.00073 -0.00073 3.10453 D24 -1.15749 -0.00002 0.00000 -0.00090 -0.00090 -1.15839 D25 3.10539 -0.00001 0.00000 -0.00086 -0.00086 3.10453 D26 -1.03279 0.00000 0.00000 -0.00083 -0.00083 -1.03362 D27 0.98764 -0.00001 0.00000 -0.00100 -0.00100 0.98664 D28 -1.15742 -0.00002 0.00000 -0.00097 -0.00097 -1.15839 D29 0.98758 -0.00001 0.00000 -0.00094 -0.00094 0.98664 D30 3.00801 -0.00002 0.00000 -0.00112 -0.00112 3.00690 D31 -1.59241 0.00000 0.00000 0.00016 0.00016 -1.59224 D32 1.19458 0.00001 0.00000 0.00029 0.00029 1.19487 D33 -1.17102 -0.00001 0.00000 -0.00006 -0.00006 -1.17108 D34 1.61597 -0.00001 0.00000 0.00007 0.00007 1.61604 D35 2.87134 -0.00002 0.00000 -0.00030 -0.00030 2.87103 D36 -0.62486 -0.00001 0.00000 -0.00017 -0.00017 -0.62503 D37 0.31603 -0.00002 0.00000 -0.00047 -0.00047 0.31556 D38 3.10302 -0.00002 0.00000 -0.00033 -0.00033 3.10268 D39 -1.19516 -0.00001 0.00000 0.00029 0.00029 -1.19487 D40 -3.10282 0.00000 0.00000 0.00014 0.00014 -3.10268 D41 0.62512 -0.00003 0.00000 -0.00009 -0.00009 0.62503 D42 1.59182 0.00000 0.00000 0.00043 0.00043 1.59224 D43 -0.31584 0.00000 0.00000 0.00027 0.00027 -0.31556 D44 -2.87109 -0.00003 0.00000 0.00005 0.00005 -2.87103 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001378 0.001800 YES RMS Displacement 0.000435 0.001200 YES Predicted change in Energy=-1.690769D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.076 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0207 -DE/DX = 0.0 ! ! R5 R(1,11) 2.392 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0758 -DE/DX = 0.0 ! ! R7 R(2,6) 1.3892 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3921 -DE/DX = 0.0 ! ! R9 R(3,12) 2.5457 -DE/DX = 0.0 ! ! R10 R(6,7) 1.076 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R12 R(6,14) 2.0205 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R15 R(9,12) 1.076 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0758 -DE/DX = 0.0 ! ! R17 R(10,14) 1.3892 -DE/DX = 0.0001 ! ! R18 R(14,15) 1.076 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.8897 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0026 -DE/DX = 0.0 ! ! A3 A(2,1,9) 101.8559 -DE/DX = 0.0 ! ! A4 A(2,1,11) 90.5168 -DE/DX = 0.0 ! ! A5 A(3,1,4) 113.7981 -DE/DX = 0.0 ! ! A6 A(3,1,11) 122.6457 -DE/DX = 0.0 ! ! A7 A(4,1,9) 100.6035 -DE/DX = 0.0 ! ! A8 A(4,1,11) 85.5605 -DE/DX = 0.0 ! ! A9 A(1,2,5) 118.1878 -DE/DX = 0.0 ! ! A10 A(1,2,6) 120.4986 -DE/DX = 0.0 ! ! A11 A(5,2,6) 118.1976 -DE/DX = 0.0 ! ! A12 A(1,3,12) 73.0552 -DE/DX = 0.0 ! ! A13 A(2,6,7) 119.0193 -DE/DX = 0.0 ! ! A14 A(2,6,8) 118.8577 -DE/DX = 0.0 ! ! A15 A(2,6,14) 101.8447 -DE/DX = 0.0 ! ! A16 A(7,6,8) 113.8225 -DE/DX = 0.0 ! ! A17 A(7,6,14) 100.5568 -DE/DX = 0.0 ! ! A18 A(8,6,14) 96.4589 -DE/DX = 0.0 ! ! A19 A(1,9,10) 101.8615 -DE/DX = 0.0 ! ! A20 A(1,9,12) 100.5974 -DE/DX = 0.0 ! ! A21 A(3,9,10) 90.5282 -DE/DX = 0.0 ! ! A22 A(3,9,11) 122.6373 -DE/DX = 0.0 ! ! A23 A(10,9,11) 118.8765 -DE/DX = 0.0 ! ! A24 A(10,9,12) 118.9974 -DE/DX = 0.0 ! ! A25 A(11,9,12) 113.8211 -DE/DX = 0.0 ! ! A26 A(9,10,13) 118.1921 -DE/DX = 0.0 ! ! A27 A(9,10,14) 120.495 -DE/DX = 0.0 ! ! A28 A(13,10,14) 118.1942 -DE/DX = 0.0 ! ! A29 A(6,14,10) 101.8448 -DE/DX = 0.0 ! ! A30 A(6,14,15) 100.5656 -DE/DX = 0.0 ! ! A31 A(6,14,16) 96.463 -DE/DX = 0.0 ! ! A32 A(10,14,15) 119.0094 -DE/DX = 0.0 ! ! A33 A(10,14,16) 118.8602 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.8232 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 164.4935 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -35.8146 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 18.1012 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 177.793 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -91.2502 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 68.4417 -DE/DX = 0.0 ! ! D7 D(11,1,2,5) -67.1086 -DE/DX = 0.0 ! ! D8 D(11,1,2,6) 92.5833 -DE/DX = 0.0 ! ! D9 D(2,1,3,12) 128.5782 -DE/DX = 0.0 ! ! D10 D(4,1,3,12) -83.365 -DE/DX = 0.0 ! ! D11 D(11,1,3,12) 17.1249 -DE/DX = 0.0 ! ! D12 D(2,1,9,10) -54.939 -DE/DX = 0.0 ! ! D13 D(2,1,9,12) -177.8434 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -177.8493 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) 59.2463 -DE/DX = 0.0 ! ! D16 D(1,2,6,7) -177.7721 -DE/DX = 0.0 ! ! D17 D(1,2,6,8) 35.8107 -DE/DX = 0.0 ! ! D18 D(1,2,6,14) -68.478 -DE/DX = 0.0 ! ! D19 D(5,2,6,7) -18.0822 -DE/DX = 0.0 ! ! D20 D(5,2,6,8) -164.4993 -DE/DX = 0.0 ! ! D21 D(5,2,6,14) 91.212 -DE/DX = 0.0 ! ! D22 D(2,6,14,10) 55.0188 -DE/DX = 0.0 ! ! D23 D(2,6,14,15) 177.9184 -DE/DX = 0.0 ! ! D24 D(2,6,14,16) -66.3193 -DE/DX = 0.0 ! ! D25 D(7,6,14,10) 177.9259 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -59.1745 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.5878 -DE/DX = 0.0 ! ! D28 D(8,6,14,10) -66.3154 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.5841 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 172.3465 -DE/DX = 0.0 ! ! D31 D(1,9,10,13) -91.2382 -DE/DX = 0.0 ! ! D32 D(1,9,10,14) 68.4444 -DE/DX = 0.0 ! ! D33 D(3,9,10,13) -67.0945 -DE/DX = 0.0 ! ! D34 D(3,9,10,14) 92.5881 -DE/DX = 0.0 ! ! D35 D(11,9,10,13) 164.5156 -DE/DX = 0.0 ! ! D36 D(11,9,10,14) -35.8018 -DE/DX = 0.0 ! ! D37 D(12,9,10,13) 18.1072 -DE/DX = 0.0 ! ! D38 D(12,9,10,14) 177.7898 -DE/DX = 0.0 ! ! D39 D(9,10,14,6) -68.4778 -DE/DX = 0.0 ! ! D40 D(9,10,14,15) -177.7784 -DE/DX = 0.0 ! ! D41 D(9,10,14,16) 35.8167 -DE/DX = 0.0 ! ! D42 D(13,10,14,6) 91.2045 -DE/DX = 0.0 ! ! D43 D(13,10,14,15) -18.0962 -DE/DX = 0.0 ! ! D44 D(13,10,14,16) -164.5011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP64|Freq|RHF|3-21G|C6H10|AMS111|25-Nov-20 13|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq|| Title Card Required||0,1|C,-1.2178937752,-0.7330078779,2.0362401705|C, 0.0062581472,-1.3684449708,2.2031323198|H,-1.3245756323,0.2832848368,2 .3676835027|H,-2.1213061764,-1.3122628615,2.1143173433|H,0.0396497955, -2.4397157926,2.1098345861|C,1.1931432995,-0.6600794223,2.0636958657|H ,2.1280457384,-1.1834795444,2.1623045851|H,1.2300170639,0.360527632,2. 3968826324|C,-1.2075527021,-0.3252011791,0.0571949873|C,-0.0202315871, 0.382560334,-0.0823245544|H,-1.2452936571,-1.3458466671,-0.275753727|H ,-2.1419570201,0.1989901532,-0.0417056682|H,-0.0531203093,1.4538370765 ,0.0111115947|C,1.2034424532,-0.2535611767,0.0844907933|H,2.1072318803 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