Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1764. 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 26-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Chair\ ams_ts_chair_hf321g_frozcoord1.chk Default route: MaxDisk=10GB --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=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=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(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; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Chair TS FrozCoord1 ------------------- 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. The following ModRedundant input section has been read: B 6 14 F B 1 9 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 estimate D2E/DX2 ! ! R2 R(1,3) 1.074 estimate D2E/DX2 ! ! R3 R(1,4) 1.0723 estimate D2E/DX2 ! ! R4 R(1,9) 2.1974 Frozen ! ! R5 R(1,11) 2.1333 estimate D2E/DX2 ! ! R6 R(2,5) 1.0756 estimate D2E/DX2 ! ! R7 R(2,6) 1.3885 estimate D2E/DX2 ! ! R8 R(3,9) 2.0531 estimate D2E/DX2 ! ! R9 R(3,12) 2.1576 estimate D2E/DX2 ! ! R10 R(6,7) 1.0723 estimate D2E/DX2 ! ! R11 R(6,8) 1.074 estimate D2E/DX2 ! ! R12 R(6,14) 2.183 Frozen ! ! R13 R(9,10) 1.3885 estimate D2E/DX2 ! ! R14 R(9,11) 1.074 estimate D2E/DX2 ! ! R15 R(9,12) 1.0723 estimate D2E/DX2 ! ! R16 R(10,13) 1.0756 estimate D2E/DX2 ! ! R17 R(10,14) 1.3885 estimate D2E/DX2 ! ! R18 R(14,15) 1.0723 estimate D2E/DX2 ! ! R19 R(14,16) 1.074 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.1261 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.4175 estimate D2E/DX2 ! ! A3 A(2,1,9) 99.1848 estimate D2E/DX2 ! ! A4 A(2,1,11) 89.1216 estimate D2E/DX2 ! ! A5 A(3,1,4) 117.4564 estimate D2E/DX2 ! ! A6 A(3,1,11) 96.2309 estimate D2E/DX2 ! ! A7 A(4,1,9) 101.9877 estimate D2E/DX2 ! ! A8 A(4,1,11) 84.7035 estimate D2E/DX2 ! ! A9 A(1,2,5) 117.8521 estimate D2E/DX2 ! ! A10 A(1,2,6) 124.2952 estimate D2E/DX2 ! ! A11 A(5,2,6) 117.8527 estimate D2E/DX2 ! ! A12 A(1,3,12) 100.679 estimate D2E/DX2 ! ! A13 A(2,6,7) 121.4186 estimate D2E/DX2 ! ! A14 A(2,6,8) 121.1262 estimate D2E/DX2 ! ! A15 A(2,6,14) 99.1338 estimate D2E/DX2 ! ! A16 A(7,6,8) 117.4552 estimate D2E/DX2 ! ! A17 A(7,6,14) 98.303 estimate D2E/DX2 ! ! A18 A(8,6,14) 71.9455 estimate D2E/DX2 ! ! A19 A(1,9,10) 98.6561 estimate D2E/DX2 ! ! A20 A(1,9,12) 98.4087 estimate D2E/DX2 ! ! A21 A(3,9,10) 88.5004 estimate D2E/DX2 ! ! A22 A(3,9,11) 100.8893 estimate D2E/DX2 ! ! A23 A(10,9,11) 121.1261 estimate D2E/DX2 ! ! A24 A(10,9,12) 121.4175 estimate D2E/DX2 ! ! A25 A(11,9,12) 117.4564 estimate D2E/DX2 ! ! A26 A(9,10,13) 117.8521 estimate D2E/DX2 ! ! A27 A(9,10,14) 124.2952 estimate D2E/DX2 ! ! A28 A(13,10,14) 117.8527 estimate D2E/DX2 ! ! A29 A(6,14,10) 95.6711 estimate D2E/DX2 ! ! A30 A(6,14,15) 97.5102 estimate D2E/DX2 ! ! A31 A(6,14,16) 76.4753 estimate D2E/DX2 ! ! A32 A(10,14,15) 121.4186 estimate D2E/DX2 ! ! A33 A(10,14,16) 121.1262 estimate D2E/DX2 ! ! A34 A(15,14,16) 117.4552 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -180.0 estimate D2E/DX2 ! ! D5 D(9,1,2,5) -110.2007 estimate D2E/DX2 ! ! D6 D(9,1,2,6) 69.7993 estimate D2E/DX2 ! ! D7 D(11,1,2,5) -83.2495 estimate D2E/DX2 ! ! D8 D(11,1,2,6) 96.7505 estimate D2E/DX2 ! ! D9 D(2,1,3,12) 111.0901 estimate D2E/DX2 ! ! D10 D(4,1,3,12) -68.9099 estimate D2E/DX2 ! ! D11 D(11,1,3,12) 18.3437 estimate D2E/DX2 ! ! D12 D(2,1,9,10) -49.1714 estimate D2E/DX2 ! ! D13 D(2,1,9,12) -172.9173 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -174.2112 estimate D2E/DX2 ! ! D15 D(4,1,9,12) 62.0429 estimate D2E/DX2 ! ! D16 D(1,2,6,7) -179.9996 estimate D2E/DX2 ! ! D17 D(1,2,6,8) 0.0003 estimate D2E/DX2 ! ! D18 D(1,2,6,14) -74.3589 estimate D2E/DX2 ! ! D19 D(5,2,6,7) 0.0005 estimate D2E/DX2 ! ! D20 D(5,2,6,8) -179.9997 estimate D2E/DX2 ! ! D21 D(5,2,6,14) 105.6411 estimate D2E/DX2 ! ! D22 D(2,6,14,10) 57.5206 estimate D2E/DX2 ! ! D23 D(2,6,14,15) -179.6953 estimate D2E/DX2 ! ! D24 D(2,6,14,16) -63.1697 estimate D2E/DX2 ! ! D25 D(7,6,14,10) -178.6282 estimate D2E/DX2 ! ! D26 D(7,6,14,15) -55.8441 estimate D2E/DX2 ! ! D27 D(7,6,14,16) 60.6815 estimate D2E/DX2 ! ! D28 D(8,6,14,10) -62.3648 estimate D2E/DX2 ! ! D29 D(8,6,14,15) 60.4193 estimate D2E/DX2 ! ! D30 D(8,6,14,16) 176.9449 estimate D2E/DX2 ! ! D31 D(1,9,10,13) -105.4455 estimate D2E/DX2 ! ! D32 D(1,9,10,14) 74.5546 estimate D2E/DX2 ! ! D33 D(3,9,10,13) -78.1734 estimate D2E/DX2 ! ! D34 D(3,9,10,14) 101.8266 estimate D2E/DX2 ! ! D35 D(11,9,10,13) 180.0 estimate D2E/DX2 ! ! D36 D(11,9,10,14) 0.0 estimate D2E/DX2 ! ! D37 D(12,9,10,13) 0.0 estimate D2E/DX2 ! ! D38 D(12,9,10,14) -180.0 estimate D2E/DX2 ! ! D39 D(9,10,14,6) -77.6092 estimate D2E/DX2 ! ! D40 D(9,10,14,15) -179.9996 estimate D2E/DX2 ! ! D41 D(9,10,14,16) 0.0003 estimate D2E/DX2 ! ! D42 D(13,10,14,6) 102.3908 estimate D2E/DX2 ! ! D43 D(13,10,14,15) 0.0005 estimate D2E/DX2 ! ! D44 D(13,10,14,16) -179.9997 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. 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 ********************************************************************** 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 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 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 0.019352175 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 -0.000226164 0.000413911 0.005522652 8 1 0.002388597 -0.005248855 0.034160907 9 6 0.020175392 -0.009556916 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 -0.014636221 -0.013200617 0.026873388 15 1 -0.000235420 -0.000151315 -0.005654334 16 1 0.001564164 0.005459472 -0.027667237 ------------------------------------------------------------------- Cartesian Forces: Max 0.045112838 RMS 0.015231039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025765435 RMS 0.007499723 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01233 0.02240 0.02240 0.03042 0.03241 Eigenvalues --- 0.03636 0.03642 0.04566 0.04785 0.05179 Eigenvalues --- 0.05555 0.05889 0.06799 0.07308 0.07692 Eigenvalues --- 0.08365 0.08963 0.09134 0.10190 0.10751 Eigenvalues --- 0.13373 0.14034 0.16000 0.16000 0.16165 Eigenvalues --- 0.20515 0.31797 0.32873 0.34576 0.36535 Eigenvalues --- 0.36535 0.36734 0.36734 0.36946 0.36946 Eigenvalues --- 0.36946 0.42003 0.44637 0.47569 0.47576 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.91864085D-02 EMin= 1.23290230D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.769 Iteration 1 RMS(Cart)= 0.04322172 RMS(Int)= 0.00266369 Iteration 2 RMS(Cart)= 0.00206603 RMS(Int)= 0.00140873 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00140873 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00140873 Iteration 1 RMS(Cart)= 0.00005871 RMS(Int)= 0.00008341 Iteration 2 RMS(Cart)= 0.00003294 RMS(Int)= 0.00009307 Iteration 3 RMS(Cart)= 0.00001876 RMS(Int)= 0.00010564 Iteration 4 RMS(Cart)= 0.00001070 RMS(Int)= 0.00011438 Iteration 5 RMS(Cart)= 0.00000610 RMS(Int)= 0.00011975 Iteration 6 RMS(Cart)= 0.00000348 RMS(Int)= 0.00012292 Iteration 7 RMS(Cart)= 0.00000199 RMS(Int)= 0.00012477 Iteration 8 RMS(Cart)= 0.00000113 RMS(Int)= 0.00012583 Iteration 9 RMS(Cart)= 0.00000065 RMS(Int)= 0.00012643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62394 -0.01639 0.00000 -0.02373 -0.02337 2.60057 R2 2.02948 -0.01011 0.00000 -0.02646 -0.02631 2.00317 R3 2.02627 -0.00011 0.00000 -0.00020 -0.00020 2.02607 R4 4.15242 0.00245 0.00000 0.00000 0.00001 4.15243 R5 4.03130 0.01647 0.00000 0.14128 0.14014 4.17144 R6 2.03254 0.00051 0.00000 0.00097 0.00097 2.03350 R7 2.62394 -0.00868 0.00000 -0.01457 -0.01488 2.60906 R8 3.87975 0.01562 0.00000 0.11305 0.11225 3.99199 R9 4.07721 0.00718 0.00000 0.07484 0.07464 4.15186 R10 2.02628 -0.00011 0.00000 -0.00021 -0.00021 2.02607 R11 2.02949 -0.00790 0.00000 -0.01495 -0.01495 2.01454 R12 4.12532 0.02577 0.00000 0.00000 0.00000 4.12532 R13 2.62394 -0.02053 0.00000 -0.02913 -0.02886 2.59508 R14 2.02948 -0.01025 0.00000 -0.02099 -0.02054 2.00894 R15 2.02627 -0.00167 0.00000 -0.00064 -0.00093 2.02534 R16 2.03254 0.00072 0.00000 0.00137 0.00137 2.03391 R17 2.62394 -0.01051 0.00000 -0.01664 -0.01704 2.60690 R18 2.02628 -0.00028 0.00000 -0.00053 -0.00053 2.02575 R19 2.02949 -0.00536 0.00000 -0.01014 -0.01014 2.01935 A1 2.11405 0.00369 0.00000 0.02290 0.02230 2.13635 A2 2.11914 -0.00108 0.00000 -0.00963 -0.01015 2.10899 A3 1.73110 0.00207 0.00000 0.01250 0.01211 1.74321 A4 1.55546 0.00288 0.00000 0.01959 0.01973 1.57520 A5 2.05000 -0.00262 0.00000 -0.01328 -0.01448 2.03552 A6 1.67955 0.00356 0.00000 0.04333 0.04276 1.72231 A7 1.78002 -0.00275 0.00000 -0.00331 -0.00315 1.77687 A8 1.47836 -0.00066 0.00000 -0.00182 -0.00153 1.47683 A9 2.05691 0.00044 0.00000 0.00292 0.00279 2.05970 A10 2.16936 -0.00084 0.00000 -0.00565 -0.00660 2.16276 A11 2.05692 0.00040 0.00000 0.00273 0.00257 2.05949 A12 1.75718 -0.00381 0.00000 -0.03953 -0.03956 1.71762 A13 2.11915 -0.00152 0.00000 -0.00626 -0.00833 2.11083 A14 2.11405 0.00211 0.00000 0.01276 0.00679 2.12084 A15 1.73021 -0.00610 0.00000 -0.00065 -0.00074 1.72947 A16 2.04998 -0.00059 0.00000 -0.00650 -0.01363 2.03635 A17 1.71571 0.00346 0.00000 0.01884 0.01899 1.73470 A18 1.25569 0.02277 0.00000 0.14786 0.14741 1.40309 A19 1.72187 0.00410 0.00000 0.01528 0.01562 1.73750 A20 1.71756 -0.00404 0.00000 -0.00723 -0.00722 1.71033 A21 1.54462 0.00590 0.00000 0.02621 0.02672 1.57134 A22 1.76085 0.00463 0.00000 0.05999 0.05968 1.82053 A23 2.11405 0.00113 0.00000 0.01118 0.00971 2.12376 A24 2.11914 -0.00116 0.00000 -0.01281 -0.01367 2.10546 A25 2.05000 0.00003 0.00000 0.00162 0.00042 2.05042 A26 2.05691 0.00205 0.00000 0.00685 0.00661 2.06352 A27 2.16936 -0.00396 0.00000 -0.01317 -0.01455 2.15481 A28 2.05692 0.00191 0.00000 0.00632 0.00605 2.06297 A29 1.66978 -0.00076 0.00000 0.02195 0.02194 1.69171 A30 1.70187 0.00125 0.00000 0.01461 0.01466 1.71653 A31 1.33475 0.01767 0.00000 0.11628 0.11598 1.45072 A32 2.11915 -0.00173 0.00000 -0.00474 -0.00674 2.11241 A33 2.11405 0.00244 0.00000 0.00879 0.00258 2.11663 A34 2.04998 -0.00071 0.00000 -0.00405 -0.00899 2.04099 D1 3.14159 -0.00327 0.00000 -0.03333 -0.03436 3.10723 D2 0.00000 -0.00772 0.00000 -0.08826 -0.08906 -0.08906 D3 0.00000 0.00394 0.00000 0.04129 0.04136 0.04136 D4 -3.14159 -0.00050 0.00000 -0.01364 -0.01334 3.12825 D5 -1.92337 0.00630 0.00000 0.04033 0.04078 -1.88259 D6 1.21823 0.00185 0.00000 -0.01460 -0.01392 1.20431 D7 -1.45298 0.00285 0.00000 0.03050 0.03039 -1.42259 D8 1.68862 -0.00160 0.00000 -0.02443 -0.02431 1.66431 D9 1.93889 0.00319 0.00000 0.02056 0.02215 1.96104 D10 -1.20270 -0.00375 0.00000 -0.05120 -0.05057 -1.25328 D11 0.32016 -0.00289 0.00000 -0.03207 -0.03228 0.28788 D12 -0.85820 -0.00054 0.00000 0.00221 0.00145 -0.85675 D13 -3.01798 0.00067 0.00000 0.01341 0.01354 -3.00444 D14 -3.04056 0.00080 0.00000 0.00908 0.00900 -3.03156 D15 1.08285 0.00201 0.00000 0.02029 0.02109 1.10394 D16 -3.14159 -0.00094 0.00000 -0.00561 -0.00573 3.13587 D17 0.00000 0.02167 0.00000 0.18713 0.18669 0.18669 D18 -1.29781 -0.00137 0.00000 0.01481 0.01405 -1.28376 D19 0.00001 -0.00538 0.00000 -0.06054 -0.06043 -0.06042 D20 -3.14159 0.01723 0.00000 0.13220 0.13200 -3.00959 D21 1.84379 -0.00581 0.00000 -0.04012 -0.04065 1.80314 D22 1.00392 0.00421 0.00000 0.00784 0.00905 1.01297 D23 -3.13627 0.00251 0.00000 0.01078 0.01052 -3.12576 D24 -1.10252 0.00201 0.00000 0.00682 0.00709 -1.09543 D25 -3.11765 0.00189 0.00000 0.00657 0.00568 -3.11196 D26 -0.97466 0.00019 0.00000 0.00950 0.00716 -0.96750 D27 1.05909 -0.00030 0.00000 0.00554 0.00373 1.06282 D28 -1.08847 0.00030 0.00000 -0.00548 -0.00433 -1.09280 D29 1.05452 -0.00139 0.00000 -0.00255 -0.00286 1.05166 D30 3.08827 -0.00189 0.00000 -0.00651 -0.00629 3.08198 D31 -1.84037 0.00519 0.00000 0.03332 0.03380 -1.80657 D32 1.30122 -0.00041 0.00000 -0.03407 -0.03340 1.26782 D33 -1.36438 0.00241 0.00000 0.02676 0.02682 -1.33756 D34 1.77721 -0.00320 0.00000 -0.04063 -0.04038 1.73683 D35 3.14159 -0.00674 0.00000 -0.06072 -0.06180 3.07980 D36 0.00000 -0.01235 0.00000 -0.12811 -0.12899 -0.12899 D37 0.00000 0.00267 0.00000 0.03067 0.03093 0.03093 D38 -3.14159 -0.00294 0.00000 -0.03672 -0.03626 3.10533 D39 -1.35454 -0.00085 0.00000 0.02400 0.02350 -1.33104 D40 -3.14159 -0.00145 0.00000 -0.00654 -0.00656 3.13504 D41 0.00000 0.01928 0.00000 0.17270 0.17233 0.17233 D42 1.78706 -0.00646 0.00000 -0.04339 -0.04368 1.74337 D43 0.00001 -0.00706 0.00000 -0.07394 -0.07374 -0.07373 D44 -3.14159 0.01367 0.00000 0.10531 0.10515 -3.03644 Item Value Threshold Converged? Maximum Force 0.022465 0.000450 NO RMS Force 0.007049 0.000300 NO Maximum Displacement 0.279861 0.001800 NO RMS Displacement 0.042992 0.001200 NO Predicted change in Energy=-2.326375D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233988 -0.853819 2.096081 2 6 0 0.018111 -1.418517 2.180903 3 1 0 -1.382969 0.195155 2.062581 4 1 0 -2.115273 -1.463474 2.130165 5 1 0 0.085827 -2.490670 2.243027 6 6 0 1.193908 -0.696733 2.128602 7 1 0 2.144904 -1.185938 2.204677 8 1 0 1.197353 0.367755 2.186140 9 6 0 -1.214863 -0.208171 -0.004206 10 6 0 -0.003850 0.438720 -0.032714 11 1 0 -1.284083 -1.266848 -0.071789 12 1 0 -2.131048 0.347925 0.002447 13 1 0 -0.001077 1.514924 -0.018775 14 6 0 1.209574 -0.216755 -0.000945 15 1 0 2.132631 0.327492 -0.031067 16 1 0 1.269672 -1.278218 -0.108533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376165 0.000000 3 H 1.060031 2.140319 0.000000 4 H 1.072150 2.134461 1.814356 0.000000 5 H 2.107791 1.076084 3.066526 2.431606 0.000000 6 C 2.433190 1.380654 2.727659 3.396848 2.111669 7 H 3.396911 2.139604 3.791240 4.269857 2.437949 8 H 2.722457 2.140423 2.589039 3.785502 3.067462 9 C 2.197369 2.785653 2.112472 2.634779 3.457116 10 C 2.777708 2.889621 2.520229 3.571343 3.710575 11 H 2.207433 2.606402 2.588970 2.361808 2.955125 12 H 2.575308 3.533394 2.197069 2.794387 4.241740 13 H 3.406410 3.666610 2.825502 4.237762 4.600879 14 C 3.282433 2.761209 3.339025 4.141322 3.386578 15 H 4.153839 3.523145 4.093937 5.091480 4.159682 16 H 3.362848 2.612968 3.731095 4.062504 2.898510 6 7 8 9 10 6 C 0.000000 7 H 1.072148 0.000000 8 H 1.066048 1.819934 0.000000 9 C 3.254189 4.138022 3.308791 0.000000 10 C 2.719406 3.501796 2.524132 1.373257 0.000000 11 H 3.362617 4.116648 3.731983 1.063087 2.132952 12 H 4.082546 5.048398 3.980850 1.071766 2.129425 13 H 3.306153 4.104100 2.759327 2.107735 1.076298 14 C 2.183025 2.584362 2.263878 2.424455 1.379513 15 H 2.567958 2.699847 2.406735 3.390188 2.139375 16 H 2.312712 2.474972 2.824887 2.707176 2.139038 11 12 13 14 15 11 H 0.000000 12 H 1.824925 0.000000 13 H 3.063849 2.428809 0.000000 14 C 2.706666 3.388013 2.112985 0.000000 15 H 3.770612 4.263860 2.441896 1.071983 0.000000 16 H 2.554045 3.771148 3.069936 1.068593 1.824556 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 1.144379 1.159272 -0.237839 2 6 0 1.428932 -0.097081 0.246349 3 1 0 0.601071 1.312673 -1.135028 4 1 0 1.527062 2.035122 0.247902 5 1 0 2.013113 -0.171247 1.147010 6 6 0 0.958103 -1.265423 -0.318896 7 1 0 1.214356 -2.220535 0.095345 8 1 0 0.477283 -1.269862 -1.270344 9 6 0 -0.995579 1.274635 0.247651 10 6 0 -1.410481 0.069457 -0.263462 11 1 0 -0.522658 1.345367 1.197123 12 1 0 -1.215539 2.189939 -0.264713 13 1 0 -1.934823 0.068475 -1.203399 14 6 0 -1.124429 -1.145167 0.324685 15 1 0 -1.473435 -2.063119 -0.105090 16 1 0 -0.691983 -1.200970 1.300270 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914487 3.7889073 2.3543682 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 229.7655021310 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= 9.91D-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_frozcoord1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999253 0.001346 0.007310 -0.037921 Ang= 4.43 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=4724477. 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) = -231.586383331 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0012 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 0.009352753 0.001225066 -0.012457776 2 6 -0.008360596 0.000816433 0.027616561 3 1 -0.001259847 0.004880041 0.029059881 4 1 -0.000652323 -0.000100200 0.001341454 5 1 0.000021206 -0.000177279 -0.002623432 6 6 0.000893942 0.009933508 -0.028361314 7 1 0.000335999 0.000058579 0.003704665 8 1 0.000584809 0.000217101 0.020847957 9 6 0.007788523 -0.003993747 0.010605053 10 6 -0.006977855 0.001009477 -0.031632996 11 1 -0.001797250 -0.001862695 -0.022923099 12 1 -0.001264239 -0.000996159 -0.004547805 13 1 0.000176546 -0.000088558 0.002472851 14 6 -0.000254063 -0.012222344 0.029162943 15 1 0.000533780 -0.000201936 -0.004030617 16 1 0.000878614 0.001502714 -0.018234328 ------------------------------------------------------------------- Cartesian Forces: Max 0.031632996 RMS 0.011602976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014090956 RMS 0.004302941 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.48D-02 DEPred=-2.33D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.91D-01 DXNew= 5.0454D-01 1.4733D+00 Trust test= 1.07D+00 RLast= 4.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.507 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.69807. Iteration 1 RMS(Cart)= 0.06150600 RMS(Int)= 0.01542155 Iteration 2 RMS(Cart)= 0.01296232 RMS(Int)= 0.00638067 Iteration 3 RMS(Cart)= 0.00034731 RMS(Int)= 0.00637005 Iteration 4 RMS(Cart)= 0.00000390 RMS(Int)= 0.00637005 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00637005 Iteration 1 RMS(Cart)= 0.00029449 RMS(Int)= 0.00043461 Iteration 2 RMS(Cart)= 0.00017047 RMS(Int)= 0.00048469 Iteration 3 RMS(Cart)= 0.00009872 RMS(Int)= 0.00055105 Iteration 4 RMS(Cart)= 0.00005716 RMS(Int)= 0.00059796 Iteration 5 RMS(Cart)= 0.00003309 RMS(Int)= 0.00062728 Iteration 6 RMS(Cart)= 0.00001916 RMS(Int)= 0.00064488 Iteration 7 RMS(Cart)= 0.00001109 RMS(Int)= 0.00065525 Iteration 8 RMS(Cart)= 0.00000642 RMS(Int)= 0.00066132 Iteration 9 RMS(Cart)= 0.00000372 RMS(Int)= 0.00066485 Iteration 10 RMS(Cart)= 0.00000215 RMS(Int)= 0.00066690 Iteration 11 RMS(Cart)= 0.00000125 RMS(Int)= 0.00066809 Iteration 12 RMS(Cart)= 0.00000072 RMS(Int)= 0.00066878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60057 -0.00645 -0.03968 0.00000 -0.03782 2.56276 R2 2.00317 0.00031 -0.04468 0.00000 -0.04354 1.95963 R3 2.02607 0.00064 -0.00034 0.00000 -0.00034 2.02573 R4 4.15243 0.00114 0.00001 0.00000 0.00000 4.15243 R5 4.17144 0.01258 0.23797 0.00000 0.23197 4.40341 R6 2.03350 0.00003 0.00164 0.00000 0.00164 2.03515 R7 2.60906 0.00338 -0.02527 0.00000 -0.02701 2.58205 R8 3.99199 0.01174 0.19060 0.00000 0.18600 4.17799 R9 4.15186 0.00605 0.12675 0.00000 0.12566 4.27752 R10 2.02607 0.00053 -0.00036 0.00000 -0.00036 2.02570 R11 2.01454 0.00134 -0.02538 0.00000 -0.02538 1.98916 R12 4.12532 0.00652 0.00000 0.00000 0.00000 4.12532 R13 2.59508 -0.00583 -0.04901 0.00000 -0.04747 2.54761 R14 2.00894 -0.00115 -0.03487 0.00000 -0.03209 1.97685 R15 2.02534 -0.00033 -0.00158 0.00000 -0.00289 2.02245 R16 2.03391 -0.00006 0.00233 0.00000 0.00233 2.03624 R17 2.60690 0.00292 -0.02893 0.00000 -0.03103 2.57587 R18 2.02575 0.00047 -0.00089 0.00000 -0.00089 2.02486 R19 2.01935 0.00039 -0.01721 0.00000 -0.01721 2.00214 A1 2.13635 0.00130 0.03787 0.00000 0.03411 2.17046 A2 2.10899 -0.00014 -0.01723 0.00000 -0.01944 2.08954 A3 1.74321 0.00085 0.02057 0.00000 0.01872 1.76193 A4 1.57520 0.00136 0.03351 0.00000 0.03389 1.60909 A5 2.03552 -0.00152 -0.02459 0.00000 -0.02967 2.00585 A6 1.72231 0.00413 0.07261 0.00000 0.07002 1.79233 A7 1.77687 -0.00132 -0.00535 0.00000 -0.00454 1.77233 A8 1.47683 -0.00080 -0.00259 0.00000 -0.00108 1.47575 A9 2.05970 -0.00024 0.00474 0.00000 0.00441 2.06411 A10 2.16276 0.00009 -0.01121 0.00000 -0.01563 2.14713 A11 2.05949 -0.00001 0.00436 0.00000 0.00348 2.06296 A12 1.71762 -0.00496 -0.06718 0.00000 -0.06753 1.65008 A13 2.11083 -0.00074 -0.01414 0.00000 -0.02211 2.08872 A14 2.12084 -0.00065 0.01153 0.00000 -0.01538 2.10546 A15 1.72947 -0.00235 -0.00126 0.00000 -0.00124 1.72823 A16 2.03635 -0.00091 -0.02314 0.00000 -0.05427 1.98208 A17 1.73470 0.00104 0.03225 0.00000 0.03034 1.76504 A18 1.40309 0.01409 0.25031 0.00000 0.24858 1.65167 A19 1.73750 0.00168 0.02653 0.00000 0.02845 1.76595 A20 1.71033 -0.00208 -0.01227 0.00000 -0.01225 1.69808 A21 1.57134 0.00231 0.04538 0.00000 0.04766 1.61901 A22 1.82053 0.00540 0.10135 0.00000 0.09991 1.92044 A23 2.12376 0.00012 0.01648 0.00000 0.00863 2.13238 A24 2.10546 0.00007 -0.02322 0.00000 -0.02744 2.07802 A25 2.05042 -0.00070 0.00071 0.00000 -0.00495 2.04547 A26 2.06352 0.00073 0.01122 0.00000 0.01010 2.07362 A27 2.15481 -0.00138 -0.02470 0.00000 -0.03079 2.12402 A28 2.06297 0.00042 0.01028 0.00000 0.00876 2.07173 A29 1.69171 -0.00079 0.03725 0.00000 0.03726 1.72897 A30 1.71653 0.00077 0.02489 0.00000 0.02420 1.74073 A31 1.45072 0.01195 0.19694 0.00000 0.19642 1.64715 A32 2.11241 -0.00073 -0.01145 0.00000 -0.01967 2.09275 A33 2.11663 -0.00032 0.00438 0.00000 -0.02349 2.09314 A34 2.04099 -0.00097 -0.01527 0.00000 -0.03764 2.00334 D1 3.10723 -0.00333 -0.05835 0.00000 -0.06325 3.04398 D2 -0.08906 -0.00675 -0.15124 0.00000 -0.15491 -0.24397 D3 0.04136 0.00252 0.07023 0.00000 0.07032 0.11168 D4 3.12825 -0.00090 -0.02266 0.00000 -0.02134 3.10691 D5 -1.88259 0.00360 0.06924 0.00000 0.07098 -1.81161 D6 1.20431 0.00018 -0.02364 0.00000 -0.02068 1.18363 D7 -1.42259 0.00263 0.05161 0.00000 0.05107 -1.37152 D8 1.66431 -0.00080 -0.04128 0.00000 -0.04059 1.62372 D9 1.96104 0.00270 0.03761 0.00000 0.04511 2.00615 D10 -1.25328 -0.00286 -0.08588 0.00000 -0.08247 -1.33575 D11 0.28788 -0.00192 -0.05481 0.00000 -0.05543 0.23245 D12 -0.85675 0.00029 0.00247 0.00000 -0.00086 -0.85761 D13 -3.00444 0.00036 0.02299 0.00000 0.02392 -2.98052 D14 -3.03156 0.00059 0.01529 0.00000 0.01484 -3.01672 D15 1.10394 0.00066 0.03581 0.00000 0.03962 1.14356 D16 3.13587 -0.00099 -0.00974 0.00000 -0.00770 3.12817 D17 0.18669 0.01355 0.31701 0.00000 0.31098 0.49768 D18 -1.28376 -0.00156 0.02385 0.00000 0.02042 -1.26334 D19 -0.06042 -0.00442 -0.10261 0.00000 -0.09927 -0.15969 D20 -3.00959 0.01012 0.22414 0.00000 0.21941 -2.79018 D21 1.80314 -0.00499 -0.06902 0.00000 -0.07115 1.73199 D22 1.01297 0.00160 0.01536 0.00000 0.02082 1.03379 D23 -3.12576 0.00082 0.01786 0.00000 0.01714 -3.10861 D24 -1.09543 0.00104 0.01203 0.00000 0.01286 -1.08257 D25 -3.11196 0.00042 0.00965 0.00000 0.00632 -3.10565 D26 -0.96750 -0.00036 0.01216 0.00000 0.00264 -0.96486 D27 1.06282 -0.00015 0.00633 0.00000 -0.00164 1.06118 D28 -1.09280 0.00082 -0.00735 0.00000 -0.00339 -1.09619 D29 1.05166 0.00004 -0.00485 0.00000 -0.00706 1.04460 D30 3.08198 0.00026 -0.01068 0.00000 -0.01134 3.07064 D31 -1.80657 0.00319 0.05739 0.00000 0.05927 -1.74730 D32 1.26782 -0.00099 -0.05672 0.00000 -0.05368 1.21414 D33 -1.33756 0.00294 0.04555 0.00000 0.04570 -1.29186 D34 1.73683 -0.00124 -0.06856 0.00000 -0.06726 1.66958 D35 3.07980 -0.00499 -0.10493 0.00000 -0.10992 2.96987 D36 -0.12899 -0.00918 -0.21904 0.00000 -0.22288 -0.35187 D37 0.03093 0.00181 0.05253 0.00000 0.05340 0.08433 D38 3.10533 -0.00237 -0.06158 0.00000 -0.05955 3.04577 D39 -1.33104 -0.00077 0.03990 0.00000 0.03781 -1.29323 D40 3.13504 -0.00098 -0.01114 0.00000 -0.00938 3.12566 D41 0.17233 0.01275 0.29262 0.00000 0.28719 0.45952 D42 1.74337 -0.00494 -0.07418 0.00000 -0.07498 1.66840 D43 -0.07373 -0.00515 -0.12521 0.00000 -0.12216 -0.19589 D44 -3.03644 0.00857 0.17855 0.00000 0.17440 -2.86204 Item Value Threshold Converged? Maximum Force 0.014041 0.000450 NO RMS Force 0.004289 0.000300 NO Maximum Displacement 0.451345 0.001800 NO RMS Displacement 0.071006 0.001200 NO Predicted change in Energy=-1.776739D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206505 -0.832284 2.101264 2 6 0 0.024082 -1.389834 2.219361 3 1 0 -1.394726 0.186281 2.150732 4 1 0 -2.078094 -1.455169 2.139495 5 1 0 0.097009 -2.464022 2.244474 6 6 0 1.180217 -0.665860 2.140854 7 1 0 2.124637 -1.160136 2.254218 8 1 0 1.198826 0.347516 2.424982 9 6 0 -1.190032 -0.228039 -0.011329 10 6 0 -0.008810 0.417000 -0.089543 11 1 0 -1.276657 -1.255276 -0.189133 12 1 0 -2.094598 0.343745 0.003848 13 1 0 -0.002011 1.493967 -0.055353 14 6 0 1.177693 -0.248236 -0.001850 15 1 0 2.099913 0.291353 -0.082385 16 1 0 1.233887 -1.268178 -0.283041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356153 0.000000 3 H 1.036991 2.121760 0.000000 4 H 1.071968 2.104707 1.778055 0.000000 5 H 2.093377 1.076954 3.042724 2.399975 0.000000 6 C 2.392844 1.366363 2.712301 3.352551 2.101775 7 H 3.350729 2.113364 3.769545 4.214636 2.410702 8 H 2.698580 2.107293 2.612991 3.750917 3.025115 9 C 2.197370 2.792816 2.210898 2.630693 3.427060 10 C 2.791920 2.932025 2.644395 3.571493 3.709329 11 H 2.330184 2.740596 2.750816 2.470782 3.044744 12 H 2.563378 3.521732 2.263564 2.792374 4.207980 13 H 3.393117 3.673052 2.918305 4.221952 4.578720 14 C 3.232429 2.750970 3.382270 4.079484 3.335198 15 H 4.118651 3.526117 4.148537 5.044089 4.125286 16 H 3.439539 2.782166 3.866305 4.107659 3.018421 6 7 8 9 10 6 C 0.000000 7 H 1.071956 0.000000 8 H 1.052618 1.777442 0.000000 9 C 3.231356 4.121716 3.460277 0.000000 10 C 2.749736 3.540081 2.790349 1.348138 0.000000 11 H 3.436928 4.189011 3.940881 1.046104 2.100918 12 H 4.038627 5.012760 4.087608 1.070236 2.089162 13 H 3.299370 4.111084 2.984698 2.092519 1.077531 14 C 2.183025 2.611150 2.498975 2.367830 1.363092 15 H 2.589381 2.750844 2.664958 3.331449 2.112476 16 H 2.498187 2.691243 3.153583 2.651623 2.102752 11 12 13 14 15 11 H 0.000000 12 H 1.806415 0.000000 13 H 3.033307 2.388605 0.000000 14 C 2.659518 3.325411 2.104718 0.000000 15 H 3.715465 4.195724 2.421796 1.071510 0.000000 16 H 2.512333 3.709369 3.034590 1.059485 1.795105 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 1.069716 1.205487 -0.214833 2 6 0 1.442622 -0.006921 0.264917 3 1 0 0.643641 1.359999 -1.147537 4 1 0 1.381676 2.096721 0.292610 5 1 0 1.959395 -0.044845 1.209022 6 6 0 1.051143 -1.185598 -0.304655 7 1 0 1.388029 -2.114038 0.111995 8 1 0 0.837813 -1.239085 -1.334041 9 6 0 -1.083942 1.182337 0.220659 10 6 0 -1.438638 -0.018835 -0.278194 11 1 0 -0.770470 1.303596 1.211298 12 1 0 -1.341928 2.067615 -0.322602 13 1 0 -1.903265 -0.061050 -1.249488 14 6 0 -1.043651 -1.183475 0.309699 15 1 0 -1.354407 -2.122327 -0.102758 16 1 0 -0.823982 -1.204555 1.345946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7191186 3.7081949 2.3645530 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 230.4569332171 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= 9.73D-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_frozcoord1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999370 0.001327 0.013276 -0.032887 Ang= 4.07 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=4724491. 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) = -231.603386076 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0002 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 -0.009318087 -0.017019567 -0.009533123 2 6 -0.011506075 -0.014622394 0.014462840 3 1 -0.000752041 0.025727926 0.020852833 4 1 -0.002211913 -0.000805636 -0.000154969 5 1 -0.000531982 0.000506107 -0.003346063 6 6 0.023891252 0.003442739 -0.026520869 7 1 0.001930286 -0.002075272 -0.000280127 8 1 -0.001698121 0.015849445 0.003504488 9 6 -0.017312616 0.005911490 0.005170591 10 6 -0.006200251 0.019640181 -0.011343159 11 1 -0.002452313 -0.017156959 -0.013755067 12 1 -0.005011340 -0.002143657 -0.004011254 13 1 0.000087357 -0.001223761 0.003297381 14 6 0.027833837 -0.006801409 0.025987200 15 1 0.002444382 0.000645164 -0.000926335 16 1 0.000807624 -0.009874396 -0.003404368 ------------------------------------------------------------------- Cartesian Forces: Max 0.027833837 RMS 0.011878890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030919389 RMS 0.006680417 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01172 0.02234 0.02255 0.02750 0.03245 Eigenvalues --- 0.03332 0.04031 0.04820 0.05021 0.05582 Eigenvalues --- 0.06097 0.06468 0.06895 0.07202 0.07468 Eigenvalues --- 0.07900 0.08106 0.09192 0.10224 0.11203 Eigenvalues --- 0.13737 0.13958 0.15654 0.15792 0.15998 Eigenvalues --- 0.20250 0.31539 0.33641 0.35142 0.36535 Eigenvalues --- 0.36535 0.36734 0.36917 0.36946 0.36946 Eigenvalues --- 0.37390 0.42368 0.44259 0.47571 0.54214 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22515617D-02 EMin= 1.17192774D-02 Quartic linear search produced a step of 0.02126. Iteration 1 RMS(Cart)= 0.02980625 RMS(Int)= 0.00090925 Iteration 2 RMS(Cart)= 0.00064573 RMS(Int)= 0.00045568 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00045568 Iteration 1 RMS(Cart)= 0.00009574 RMS(Int)= 0.00013012 Iteration 2 RMS(Cart)= 0.00005165 RMS(Int)= 0.00014515 Iteration 3 RMS(Cart)= 0.00002948 RMS(Int)= 0.00016472 Iteration 4 RMS(Cart)= 0.00001683 RMS(Int)= 0.00017833 Iteration 5 RMS(Cart)= 0.00000961 RMS(Int)= 0.00018671 Iteration 6 RMS(Cart)= 0.00000548 RMS(Int)= 0.00019166 Iteration 7 RMS(Cart)= 0.00000313 RMS(Int)= 0.00019453 Iteration 8 RMS(Cart)= 0.00000179 RMS(Int)= 0.00019619 Iteration 9 RMS(Cart)= 0.00000102 RMS(Int)= 0.00019714 Iteration 10 RMS(Cart)= 0.00000058 RMS(Int)= 0.00019769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56276 0.01403 -0.00080 0.02116 0.02030 2.58306 R2 1.95963 0.02109 -0.00093 0.04725 0.04675 2.00638 R3 2.02573 0.00226 -0.00001 0.00566 0.00566 2.03138 R4 4.15243 -0.00036 0.00000 0.00000 -0.00001 4.15241 R5 4.40341 0.00649 0.00493 0.12628 0.13204 4.53545 R6 2.03515 -0.00062 0.00003 -0.00138 -0.00134 2.03381 R7 2.58205 0.02885 -0.00057 0.05321 0.05266 2.63471 R8 4.17799 0.00670 0.00395 0.12245 0.12782 4.30582 R9 4.27752 0.00415 0.00267 0.10231 0.10594 4.38345 R10 2.02570 0.00263 -0.00001 0.00656 0.00655 2.03226 R11 1.98916 0.01617 -0.00054 0.03789 0.03735 2.02651 R12 4.12532 -0.01693 0.00000 0.00000 0.00000 4.12532 R13 2.54761 0.02393 -0.00101 0.04130 0.04027 2.58788 R14 1.97685 0.01558 -0.00068 0.03599 0.03574 2.01259 R15 2.02245 0.00262 -0.00006 0.00919 0.00868 2.03114 R16 2.03624 -0.00112 0.00005 -0.00257 -0.00252 2.03372 R17 2.57587 0.03092 -0.00066 0.05866 0.05804 2.63391 R18 2.02486 0.00250 -0.00002 0.00617 0.00616 2.03102 R19 2.00214 0.01045 -0.00037 0.02434 0.02397 2.02611 A1 2.17046 -0.00259 0.00073 -0.01428 -0.01451 2.15596 A2 2.08954 0.00147 -0.00041 0.00551 0.00441 2.09395 A3 1.76193 0.00002 0.00040 0.00920 0.00963 1.77156 A4 1.60909 -0.00020 0.00072 0.02119 0.02230 1.63139 A5 2.00585 0.00065 -0.00063 -0.00476 -0.00657 1.99928 A6 1.79233 0.00411 0.00149 0.05390 0.05402 1.84635 A7 1.77233 0.00091 -0.00010 -0.00235 -0.00228 1.77004 A8 1.47575 -0.00130 -0.00002 -0.00802 -0.00746 1.46829 A9 2.06411 -0.00120 0.00009 -0.01105 -0.01127 2.05284 A10 2.14713 0.00176 -0.00033 0.01061 0.00971 2.15684 A11 2.06296 -0.00073 0.00007 -0.00580 -0.00608 2.05688 A12 1.65008 -0.00626 -0.00144 -0.06423 -0.06450 1.58558 A13 2.08872 0.00066 -0.00047 -0.00499 -0.00571 2.08301 A14 2.10546 -0.00207 -0.00033 -0.01305 -0.01408 2.09138 A15 1.72823 0.00268 -0.00003 0.00480 0.00495 1.73318 A16 1.98208 0.00120 -0.00115 0.00436 0.00261 1.98469 A17 1.76504 -0.00294 0.00064 -0.00507 -0.00441 1.76064 A18 1.65167 0.00043 0.00528 0.02885 0.03416 1.68583 A19 1.76595 -0.00146 0.00060 0.00454 0.00489 1.77084 A20 1.69808 0.00114 -0.00026 0.00024 -0.00054 1.69754 A21 1.61901 -0.00285 0.00101 0.00999 0.01137 1.63038 A22 1.92044 0.00543 0.00212 0.06254 0.06340 1.98385 A23 2.13238 -0.00066 0.00018 -0.00899 -0.00983 2.12255 A24 2.07802 0.00246 -0.00058 0.00933 0.00831 2.08633 A25 2.04547 -0.00200 -0.00011 -0.01741 -0.01879 2.02668 A26 2.07362 -0.00131 0.00021 -0.01252 -0.01266 2.06096 A27 2.12402 0.00293 -0.00065 0.01911 0.01790 2.14192 A28 2.07173 -0.00186 0.00019 -0.01453 -0.01477 2.05696 A29 1.72897 -0.00162 0.00079 -0.00655 -0.00578 1.72319 A30 1.74073 0.00015 0.00051 0.00481 0.00527 1.74600 A31 1.64715 0.00166 0.00418 0.03362 0.03791 1.68505 A32 2.09275 0.00154 -0.00042 0.00070 0.00007 2.09282 A33 2.09314 -0.00110 -0.00050 -0.00544 -0.00647 2.08667 A34 2.00334 -0.00053 -0.00080 -0.00942 -0.01091 1.99244 D1 3.04398 -0.00229 -0.00134 -0.04256 -0.04307 3.00091 D2 -0.24397 -0.00372 -0.00329 -0.09367 -0.09615 -0.34012 D3 0.11168 0.00038 0.00149 0.03870 0.04016 0.15184 D4 3.10691 -0.00105 -0.00045 -0.01240 -0.01292 3.09400 D5 -1.81161 -0.00137 0.00151 0.03303 0.03449 -1.77711 D6 1.18363 -0.00279 -0.00044 -0.01807 -0.01859 1.16504 D7 -1.37152 0.00201 0.00109 0.03593 0.03601 -1.33551 D8 1.62372 0.00058 -0.00086 -0.01517 -0.01707 1.60665 D9 2.00615 0.00182 0.00096 0.04164 0.04188 2.04803 D10 -1.33575 -0.00062 -0.00175 -0.03495 -0.03602 -1.37177 D11 0.23245 -0.00004 -0.00118 -0.02003 -0.02117 0.21128 D12 -0.85761 0.00273 -0.00002 0.02819 0.02750 -0.83012 D13 -2.98052 0.00017 0.00051 0.01704 0.01755 -2.96298 D14 -3.01672 0.00078 0.00032 0.01963 0.01992 -2.99680 D15 1.14356 -0.00177 0.00084 0.00848 0.00997 1.15353 D16 3.12817 -0.00043 -0.00016 0.00820 0.00822 3.13639 D17 0.49768 -0.00033 0.00661 0.03736 0.04389 0.54157 D18 -1.26334 -0.00198 0.00043 0.00345 0.00409 -1.25925 D19 -0.15969 -0.00189 -0.00211 -0.04329 -0.04538 -0.20507 D20 -2.79018 -0.00180 0.00466 -0.01413 -0.00971 -2.79989 D21 1.73199 -0.00344 -0.00151 -0.04804 -0.04951 1.68248 D22 1.03379 -0.00218 0.00044 -0.00926 -0.00858 1.02520 D23 -3.10861 -0.00100 0.00036 -0.00908 -0.00872 -3.11733 D24 -1.08257 -0.00114 0.00027 -0.01028 -0.00985 -1.09242 D25 -3.10565 -0.00150 0.00013 -0.01457 -0.01442 -3.12006 D26 -0.96486 -0.00032 0.00006 -0.01439 -0.01455 -0.97941 D27 1.06118 -0.00046 -0.00003 -0.01558 -0.01568 1.04550 D28 -1.09619 -0.00068 -0.00007 -0.00361 -0.00364 -1.09983 D29 1.04460 0.00051 -0.00015 -0.00343 -0.00378 1.04082 D30 3.07064 0.00037 -0.00024 -0.00462 -0.00491 3.06573 D31 -1.74730 -0.00119 0.00126 0.03247 0.03399 -1.71331 D32 1.21414 -0.00292 -0.00114 -0.02047 -0.02145 1.19269 D33 -1.29186 0.00336 0.00097 0.03908 0.03942 -1.25245 D34 1.66958 0.00163 -0.00143 -0.01386 -0.01603 1.65355 D35 2.96987 -0.00104 -0.00234 -0.04213 -0.04384 2.92603 D36 -0.35187 -0.00278 -0.00474 -0.09507 -0.09929 -0.45116 D37 0.08433 0.00012 0.00114 0.03889 0.03943 0.12376 D38 3.04577 -0.00161 -0.00127 -0.01404 -0.01602 3.02976 D39 -1.29323 -0.00016 0.00080 0.01005 0.01078 -1.28246 D40 3.12566 0.00019 -0.00020 0.00827 0.00816 3.13382 D41 0.45952 0.00052 0.00610 0.04439 0.05033 0.50985 D42 1.66840 -0.00183 -0.00159 -0.04264 -0.04435 1.62405 D43 -0.19589 -0.00149 -0.00260 -0.04441 -0.04696 -0.24286 D44 -2.86204 -0.00116 0.00371 -0.00830 -0.00479 -2.86683 Item Value Threshold Converged? Maximum Force 0.030716 0.000450 NO RMS Force 0.006494 0.000300 NO Maximum Displacement 0.129478 0.001800 NO RMS Displacement 0.029908 0.001200 NO Predicted change in Energy=-6.871017D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224917 -0.835579 2.102279 2 6 0 0.019778 -1.384816 2.234503 3 1 0 -1.423687 0.201044 2.217038 4 1 0 -2.096091 -1.464226 2.139727 5 1 0 0.094377 -2.458463 2.230370 6 6 0 1.200790 -0.649492 2.142953 7 1 0 2.144547 -1.150974 2.262848 8 1 0 1.215390 0.376995 2.452977 9 6 0 -1.215083 -0.231346 -0.010352 10 6 0 -0.007831 0.408189 -0.104855 11 1 0 -1.321869 -1.261733 -0.257649 12 1 0 -2.120918 0.346869 0.009491 13 1 0 0.002939 1.482363 -0.039757 14 6 0 1.209945 -0.262514 -0.005480 15 1 0 2.131356 0.283721 -0.093526 16 1 0 1.276105 -1.287211 -0.313973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366898 0.000000 3 H 1.061728 2.144492 0.000000 4 H 1.074961 2.119478 1.797561 0.000000 5 H 2.095399 1.076244 3.062299 2.407254 0.000000 6 C 2.433174 1.394228 2.759851 3.396059 2.122302 7 H 3.388001 2.137786 3.816064 4.253974 2.431827 8 H 2.747440 2.140373 2.655438 3.801858 3.057131 9 C 2.197362 2.809759 2.278539 2.630400 3.419879 10 C 2.810640 2.947580 2.727406 3.592341 3.698840 11 H 2.400056 2.833018 2.876484 2.527416 3.102926 12 H 2.565299 3.540055 2.319624 2.796173 4.208292 13 H 3.386562 3.659680 2.961446 4.223560 4.548840 14 C 3.271025 2.773731 3.477138 4.120181 3.326516 15 H 4.164008 3.558440 4.240740 5.090583 4.131507 16 H 3.506759 2.842994 3.988709 4.174168 3.040065 6 7 8 9 10 6 C 0.000000 7 H 1.075424 0.000000 8 H 1.072383 1.798380 0.000000 9 C 3.263129 4.159359 3.513583 0.000000 10 C 2.762625 3.559458 2.835445 1.369450 0.000000 11 H 3.535751 4.287332 4.058400 1.065015 2.130418 12 H 4.071626 5.051271 4.135514 1.074832 2.117066 13 H 3.277785 4.101578 2.984225 2.102675 1.076199 14 C 2.183026 2.609245 2.540278 2.425233 1.393806 15 H 2.595896 2.758808 2.707835 3.386867 2.142836 16 H 2.539457 2.722639 3.229440 2.722693 2.136962 11 12 13 14 15 11 H 0.000000 12 H 1.815887 0.000000 13 H 3.054940 2.408847 0.000000 14 C 2.733516 3.386180 2.121941 0.000000 15 H 3.786836 4.253991 2.443316 1.074767 0.000000 16 H 2.598709 3.783466 3.060505 1.072171 1.802188 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 1.093399 1.207387 -0.200517 2 6 0 1.449762 -0.025194 0.270822 3 1 0 0.731897 1.377005 -1.184292 4 1 0 1.414933 2.093514 0.316143 5 1 0 1.927568 -0.072017 1.234050 6 6 0 1.029914 -1.222632 -0.306881 7 1 0 1.355842 -2.155416 0.117645 8 1 0 0.846006 -1.270001 -1.362314 9 6 0 -1.065645 1.225200 0.207663 10 6 0 -1.445305 0.004063 -0.282312 11 1 0 -0.823319 1.363522 1.235478 12 1 0 -1.301414 2.115248 -0.346855 13 1 0 -1.869446 -0.035697 -1.270607 14 6 0 -1.063583 -1.197813 0.311386 15 1 0 -1.393667 -2.130994 -0.107353 16 1 0 -0.879652 -1.231238 1.367134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5522528 3.6798513 2.3191271 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 227.8229846495 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_frozcoord1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.000012 0.003910 0.007878 Ang= -1.01 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=4724436. 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) = -231.610812684 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0020 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 -0.001252617 0.000434814 -0.005328579 2 6 -0.001204455 -0.000761999 0.006604923 3 1 0.002662718 0.005219860 0.014497598 4 1 0.000440451 -0.000109771 -0.000721130 5 1 0.000579363 0.000171108 -0.002328113 6 6 0.001864060 0.003176573 -0.021836318 7 1 -0.000831950 -0.000947503 -0.000283480 8 1 -0.001550831 0.001316194 -0.002211949 9 6 0.001826942 0.000163904 -0.000596032 10 6 -0.001978384 0.000167876 -0.003938248 11 1 -0.000110585 -0.003259318 -0.006159250 12 1 -0.000397330 -0.001813736 -0.003330788 13 1 0.000400870 -0.000248899 0.002421869 14 6 0.001142440 -0.003099830 0.022396342 15 1 -0.000822991 0.000974082 -0.000311476 16 1 -0.000767703 -0.001383355 0.001124633 ------------------------------------------------------------------- Cartesian Forces: Max 0.022396342 RMS 0.005473995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020492343 RMS 0.002520306 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.43D-03 DEPred=-6.87D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 8.4853D-01 1.0739D+00 Trust test= 1.08D+00 RLast= 3.58D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01178 0.02087 0.02263 0.02564 0.03122 Eigenvalues --- 0.03308 0.04106 0.04782 0.05092 0.05642 Eigenvalues --- 0.06130 0.06362 0.06918 0.07134 0.07418 Eigenvalues --- 0.07817 0.08010 0.09251 0.10146 0.11349 Eigenvalues --- 0.13823 0.13996 0.15486 0.15675 0.15824 Eigenvalues --- 0.20231 0.31213 0.32979 0.35156 0.36534 Eigenvalues --- 0.36535 0.36731 0.36881 0.36946 0.36946 Eigenvalues --- 0.37365 0.42477 0.44351 0.47569 0.60965 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.92673207D-03 EMin= 1.17816556D-02 Quartic linear search produced a step of 0.32623. Iteration 1 RMS(Cart)= 0.02232550 RMS(Int)= 0.00087378 Iteration 2 RMS(Cart)= 0.00061362 RMS(Int)= 0.00049365 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00049365 Iteration 1 RMS(Cart)= 0.00007685 RMS(Int)= 0.00009772 Iteration 2 RMS(Cart)= 0.00003912 RMS(Int)= 0.00010902 Iteration 3 RMS(Cart)= 0.00002212 RMS(Int)= 0.00012356 Iteration 4 RMS(Cart)= 0.00001252 RMS(Int)= 0.00013358 Iteration 5 RMS(Cart)= 0.00000708 RMS(Int)= 0.00013969 Iteration 6 RMS(Cart)= 0.00000401 RMS(Int)= 0.00014326 Iteration 7 RMS(Cart)= 0.00000227 RMS(Int)= 0.00014532 Iteration 8 RMS(Cart)= 0.00000128 RMS(Int)= 0.00014650 Iteration 9 RMS(Cart)= 0.00000073 RMS(Int)= 0.00014717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58306 -0.00052 0.00662 -0.00658 -0.00004 2.58302 R2 2.00638 0.00322 0.01525 -0.00105 0.01463 2.02100 R3 2.03138 -0.00032 0.00185 -0.00169 0.00015 2.03153 R4 4.15241 -0.00217 0.00000 0.00000 0.00000 4.15241 R5 4.53545 0.00286 0.04308 0.08558 0.12915 4.66460 R6 2.03381 -0.00012 -0.00044 -0.00014 -0.00058 2.03323 R7 2.63471 -0.00022 0.01718 -0.00697 0.01024 2.64495 R8 4.30582 0.00395 0.04170 0.10719 0.14992 4.45574 R9 4.38345 0.00418 0.03456 0.11913 0.15453 4.53799 R10 2.03226 -0.00032 0.00214 -0.00174 0.00039 2.03265 R11 2.02651 0.00060 0.01218 -0.00397 0.00821 2.03472 R12 4.12532 -0.02049 0.00000 0.00000 0.00000 4.12532 R13 2.58788 -0.00188 0.01314 -0.01401 -0.00090 2.58699 R14 2.01259 0.00274 0.01166 0.00108 0.01304 2.02562 R15 2.03114 -0.00117 0.00283 -0.00185 0.00058 2.03171 R16 2.03372 -0.00010 -0.00082 0.00013 -0.00069 2.03303 R17 2.63391 -0.00049 0.01894 -0.00930 0.00972 2.64363 R18 2.03102 -0.00018 0.00201 -0.00130 0.00071 2.03173 R19 2.02611 0.00095 0.00782 -0.00057 0.00725 2.03336 A1 2.15596 -0.00164 -0.00473 -0.01438 -0.02053 2.13542 A2 2.09395 0.00003 0.00144 -0.00336 -0.00277 2.09118 A3 1.77156 -0.00149 0.00314 0.00409 0.00743 1.77899 A4 1.63139 -0.00180 0.00727 0.00254 0.01032 1.64171 A5 1.99928 0.00133 -0.00214 0.00420 0.00052 1.99980 A6 1.84635 0.00319 0.01762 0.05026 0.06715 1.91350 A7 1.77004 0.00010 -0.00074 -0.01109 -0.01192 1.75812 A8 1.46829 -0.00009 -0.00243 -0.00420 -0.00624 1.46205 A9 2.05284 0.00139 -0.00368 0.00804 0.00365 2.05648 A10 2.15684 -0.00128 0.00317 -0.01282 -0.01031 2.14653 A11 2.05688 -0.00034 -0.00198 -0.00251 -0.00510 2.05178 A12 1.58558 -0.00411 -0.02104 -0.05872 -0.07830 1.50729 A13 2.08301 -0.00058 -0.00186 -0.00569 -0.00768 2.07533 A14 2.09138 -0.00047 -0.00459 -0.00423 -0.00892 2.08246 A15 1.73318 0.00241 0.00161 0.00383 0.00570 1.73888 A16 1.98469 0.00127 0.00085 0.01357 0.01436 1.99905 A17 1.76064 -0.00145 -0.00144 -0.00101 -0.00238 1.75825 A18 1.68583 -0.00151 0.01114 -0.00996 0.00104 1.68687 A19 1.77084 -0.00179 0.00159 0.00026 0.00157 1.77240 A20 1.69754 0.00019 -0.00018 0.00143 0.00062 1.69816 A21 1.63038 -0.00289 0.00371 -0.00632 -0.00185 1.62853 A22 1.98385 0.00283 0.02068 0.04024 0.05986 2.04370 A23 2.12255 0.00022 -0.00321 -0.00502 -0.00957 2.11298 A24 2.08633 0.00000 0.00271 -0.00541 -0.00320 2.08313 A25 2.02668 -0.00032 -0.00613 -0.00503 -0.01270 2.01397 A26 2.06096 0.00055 -0.00413 0.00500 0.00030 2.06126 A27 2.14192 0.00007 0.00584 -0.01009 -0.00469 2.13723 A28 2.05696 -0.00082 -0.00482 -0.00190 -0.00731 2.04965 A29 1.72319 0.00172 -0.00189 0.00198 0.00004 1.72323 A30 1.74600 -0.00092 0.00172 0.00235 0.00402 1.75002 A31 1.68505 -0.00070 0.01237 -0.00173 0.01074 1.69579 A32 2.09282 -0.00078 0.00002 -0.01127 -0.01134 2.08148 A33 2.08667 -0.00016 -0.00211 -0.00021 -0.00236 2.08431 A34 1.99244 0.00086 -0.00356 0.01035 0.00658 1.99902 D1 3.00091 -0.00141 -0.01405 -0.02695 -0.04014 2.96077 D2 -0.34012 -0.00280 -0.03137 -0.07031 -0.10093 -0.44105 D3 0.15184 -0.00044 0.01310 0.02927 0.04234 0.19418 D4 3.09400 -0.00183 -0.00421 -0.01409 -0.01846 3.07554 D5 -1.77711 0.00046 0.01125 0.04157 0.05311 -1.72401 D6 1.16504 -0.00093 -0.00606 -0.00179 -0.00769 1.15736 D7 -1.33551 0.00069 0.01175 0.03271 0.04369 -1.29182 D8 1.60665 -0.00070 -0.00557 -0.01065 -0.01710 1.58955 D9 2.04803 0.00010 0.01366 0.03727 0.05021 2.09824 D10 -1.37177 -0.00098 -0.01175 -0.01715 -0.02857 -1.40034 D11 0.21128 0.00077 -0.00691 0.00242 -0.00433 0.20695 D12 -0.83012 -0.00128 0.00897 -0.01376 -0.00570 -0.83581 D13 -2.96298 -0.00084 0.00572 -0.00856 -0.00295 -2.96593 D14 -2.99680 -0.00078 0.00650 -0.00741 -0.00092 -2.99771 D15 1.15353 -0.00034 0.00325 -0.00221 0.00183 1.15536 D16 3.13639 -0.00006 0.00268 0.00619 0.00887 -3.13793 D17 0.54157 -0.00089 0.01432 -0.00534 0.00898 0.55054 D18 -1.25925 -0.00046 0.00133 0.00541 0.00691 -1.25233 D19 -0.20507 -0.00126 -0.01480 -0.03615 -0.05084 -0.25591 D20 -2.79989 -0.00209 -0.00317 -0.04767 -0.05073 -2.85063 D21 1.68248 -0.00166 -0.01615 -0.03692 -0.05279 1.62968 D22 1.02520 0.00010 -0.00280 0.00748 0.00482 1.03003 D23 -3.11733 -0.00047 -0.00284 -0.00314 -0.00598 -3.12330 D24 -1.09242 0.00005 -0.00321 0.00767 0.00454 -1.08787 D25 -3.12006 -0.00018 -0.00470 0.00236 -0.00224 -3.12230 D26 -0.97941 -0.00075 -0.00475 -0.00825 -0.01304 -0.99245 D27 1.04550 -0.00024 -0.00512 0.00256 -0.00252 1.04298 D28 -1.09983 0.00041 -0.00119 0.01360 0.01248 -1.08735 D29 1.04082 -0.00015 -0.00123 0.00298 0.00168 1.04250 D30 3.06573 0.00036 -0.00160 0.01379 0.01220 3.07793 D31 -1.71331 0.00054 0.01109 0.03994 0.05160 -1.66171 D32 1.19269 -0.00056 -0.00700 0.00502 -0.00152 1.19117 D33 -1.25245 0.00068 0.01286 0.02896 0.04118 -1.21127 D34 1.65355 -0.00042 -0.00523 -0.00596 -0.01195 1.64160 D35 2.92603 -0.00079 -0.01430 -0.01448 -0.02831 2.89772 D36 -0.45116 -0.00189 -0.03239 -0.04940 -0.08143 -0.53259 D37 0.12376 -0.00038 0.01286 0.03986 0.05218 0.17594 D38 3.02976 -0.00148 -0.00522 0.00493 -0.00094 3.02882 D39 -1.28246 -0.00067 0.00352 -0.00241 0.00092 -1.28153 D40 3.13382 -0.00041 0.00266 -0.00273 -0.00012 3.13370 D41 0.50985 -0.00048 0.01642 -0.00329 0.01299 0.52284 D42 1.62405 -0.00159 -0.01447 -0.03637 -0.05090 1.57315 D43 -0.24286 -0.00133 -0.01532 -0.03669 -0.05194 -0.29480 D44 -2.86683 -0.00141 -0.00156 -0.03726 -0.03883 -2.90566 Item Value Threshold Converged? Maximum Force 0.004961 0.000450 NO RMS Force 0.001251 0.000300 NO Maximum Displacement 0.143075 0.001800 NO RMS Displacement 0.022409 0.001200 NO Predicted change in Energy=-1.853406D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223443 -0.827113 2.104666 2 6 0 0.017657 -1.381006 2.250335 3 1 0 -1.413663 0.208359 2.292750 4 1 0 -2.095764 -1.454698 2.134804 5 1 0 0.097119 -2.453221 2.209296 6 6 0 1.200138 -0.639559 2.145445 7 1 0 2.142447 -1.143433 2.268530 8 1 0 1.202914 0.393940 2.447466 9 6 0 -1.213680 -0.241411 -0.013176 10 6 0 -0.008651 0.400237 -0.114590 11 1 0 -1.324964 -1.261492 -0.323093 12 1 0 -2.119512 0.337540 0.001066 13 1 0 0.005588 1.471003 -0.011261 14 6 0 1.212319 -0.274046 -0.006730 15 1 0 2.128793 0.279995 -0.101857 16 1 0 1.277532 -1.302267 -0.317059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366875 0.000000 3 H 1.069467 2.139288 0.000000 4 H 1.075041 2.117858 1.804430 0.000000 5 H 2.097394 1.075939 3.061606 2.410670 0.000000 6 C 2.431170 1.399646 2.751839 3.395222 2.123700 7 H 3.384690 2.138108 3.804450 4.251729 2.429490 8 H 2.737826 2.143392 2.627708 3.794271 3.063632 9 C 2.197362 2.817508 2.357876 2.619916 3.398482 10 C 2.811975 2.960809 2.793950 3.585609 3.681557 11 H 2.468401 2.905073 3.001826 2.583160 3.139352 12 H 2.566025 3.546844 2.401400 2.786668 4.192622 13 H 3.356934 3.639906 2.986136 4.192971 4.509855 14 C 3.270598 2.783329 3.523649 4.113820 3.302007 15 H 4.163162 3.570522 4.276478 5.085144 4.115774 16 H 3.513602 2.860943 4.041734 4.173007 3.016710 6 7 8 9 10 6 C 0.000000 7 H 1.075632 0.000000 8 H 1.076729 1.810595 0.000000 9 C 3.262619 4.157332 3.506901 0.000000 10 C 2.765882 3.562219 2.834089 1.368974 0.000000 11 H 3.585613 4.330518 4.099588 1.071914 2.130140 12 H 4.071014 5.049650 4.126326 1.075137 2.114956 13 H 3.245428 4.074173 2.939216 2.102136 1.075834 14 C 2.183026 2.607255 2.543495 2.426227 1.398949 15 H 2.599681 2.764971 2.714642 3.384058 2.140861 16 H 2.551293 2.731040 3.244269 2.724682 2.143310 11 12 13 14 15 11 H 0.000000 12 H 1.814742 0.000000 13 H 3.055182 2.408514 0.000000 14 C 2.740975 3.387506 2.121653 0.000000 15 H 3.788610 4.249941 2.436125 1.075144 0.000000 16 H 2.602823 3.785509 3.066329 1.076009 1.809561 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 1.093642 1.205390 -0.196178 2 6 0 1.457837 -0.023783 0.277997 3 1 0 0.810806 1.364879 -1.215161 4 1 0 1.402023 2.092786 0.326455 5 1 0 1.889785 -0.074695 1.262108 6 6 0 1.030083 -1.222545 -0.304242 7 1 0 1.354307 -2.153909 0.125203 8 1 0 0.849102 -1.258271 -1.365051 9 6 0 -1.066870 1.224714 0.204087 10 6 0 -1.447973 0.005918 -0.289256 11 1 0 -0.898051 1.368708 1.252784 12 1 0 -1.300774 2.114821 -0.351716 13 1 0 -1.823986 -0.038082 -1.296280 14 6 0 -1.064910 -1.199243 0.308999 15 1 0 -1.399849 -2.127515 -0.117687 16 1 0 -0.894217 -1.231430 1.370896 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5438780 3.6611689 2.3161615 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 227.4273559558 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_frozcoord1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000031 0.003732 0.000091 Ang= 0.43 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=4724409. 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) = -231.613280703 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0023 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 -0.004296797 0.005194246 -0.003645438 2 6 0.006327794 0.001279663 -0.000880727 3 1 0.002533268 0.000308240 0.007835688 4 1 0.000152768 0.000318237 -0.000699671 5 1 0.000358543 -0.000062055 -0.000888254 6 6 -0.003542180 0.001405515 -0.018220979 7 1 -0.000379595 0.000556682 -0.000336794 8 1 -0.000214762 -0.001930643 -0.002763998 9 6 -0.002414001 -0.003548140 -0.001859199 10 6 0.005443743 -0.002149204 0.002131582 11 1 0.000801869 -0.000086767 -0.000437413 12 1 -0.000322171 -0.001478541 -0.002200339 13 1 0.000240626 0.000192953 0.000810725 14 6 -0.003806981 -0.001077346 0.018540654 15 1 -0.000282342 -0.000192903 0.000459143 16 1 -0.000599782 0.001270065 0.002155020 ------------------------------------------------------------------- Cartesian Forces: Max 0.018540654 RMS 0.004483510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020778128 RMS 0.002521418 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.47D-03 DEPred=-1.85D-03 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 1.4270D+00 1.0928D+00 Trust test= 1.33D+00 RLast= 3.64D-01 DXMaxT set to 1.09D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01178 0.01410 0.02276 0.02455 0.03095 Eigenvalues --- 0.03341 0.04262 0.04729 0.05204 0.05623 Eigenvalues --- 0.05927 0.06402 0.06922 0.07170 0.07506 Eigenvalues --- 0.07790 0.08060 0.09281 0.09992 0.11390 Eigenvalues --- 0.13628 0.14058 0.15282 0.15503 0.15594 Eigenvalues --- 0.20247 0.30824 0.32876 0.35100 0.36535 Eigenvalues --- 0.36536 0.36743 0.36917 0.36946 0.36948 Eigenvalues --- 0.37703 0.42562 0.47526 0.47566 0.61762 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.19169543D-03 EMin= 1.17807109D-02 Quartic linear search produced a step of 0.53480. Iteration 1 RMS(Cart)= 0.02081882 RMS(Int)= 0.00058835 Iteration 2 RMS(Cart)= 0.00039694 RMS(Int)= 0.00038173 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00038173 Iteration 1 RMS(Cart)= 0.00004701 RMS(Int)= 0.00006064 Iteration 2 RMS(Cart)= 0.00002440 RMS(Int)= 0.00006766 Iteration 3 RMS(Cart)= 0.00001372 RMS(Int)= 0.00007665 Iteration 4 RMS(Cart)= 0.00000772 RMS(Int)= 0.00008280 Iteration 5 RMS(Cart)= 0.00000434 RMS(Int)= 0.00008652 Iteration 6 RMS(Cart)= 0.00000244 RMS(Int)= 0.00008869 Iteration 7 RMS(Cart)= 0.00000137 RMS(Int)= 0.00008993 Iteration 8 RMS(Cart)= 0.00000077 RMS(Int)= 0.00009063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58302 0.00253 -0.00002 0.01067 0.01057 2.59359 R2 2.02100 -0.00066 0.00782 -0.00195 0.00640 2.02740 R3 2.03153 -0.00033 0.00008 -0.00067 -0.00059 2.03094 R4 4.15241 -0.00350 0.00000 0.00000 0.00000 4.15241 R5 4.66460 -0.00015 0.06907 0.01264 0.08209 4.74669 R6 2.03323 0.00012 -0.00031 0.00046 0.00015 2.03338 R7 2.64495 -0.00525 0.00548 -0.01195 -0.00651 2.63844 R8 4.45574 0.00151 0.08018 0.05447 0.13501 4.59075 R9 4.53799 0.00292 0.08264 0.08336 0.16662 4.70461 R10 2.03265 -0.00063 0.00021 -0.00186 -0.00165 2.03100 R11 2.03472 -0.00263 0.00439 -0.00783 -0.00344 2.03128 R12 4.12532 -0.02078 0.00000 0.00000 0.00000 4.12532 R13 2.58699 0.00135 -0.00048 0.00930 0.00885 2.59584 R14 2.02562 -0.00049 0.00697 -0.00281 0.00424 2.02986 R15 2.03171 -0.00073 0.00031 -0.00022 -0.00021 2.03150 R16 2.03303 0.00027 -0.00037 0.00096 0.00059 2.03362 R17 2.64363 -0.00528 0.00520 -0.01140 -0.00614 2.63750 R18 2.03173 -0.00038 0.00038 -0.00095 -0.00056 2.03116 R19 2.03336 -0.00187 0.00388 -0.00623 -0.00235 2.03102 A1 2.13542 -0.00098 -0.01098 -0.00931 -0.02138 2.11404 A2 2.09118 0.00044 -0.00148 0.00362 0.00145 2.09263 A3 1.77899 -0.00223 0.00397 -0.00801 -0.00400 1.77499 A4 1.64171 -0.00236 0.00552 -0.01765 -0.01180 1.62991 A5 1.99980 0.00052 0.00028 0.00207 0.00117 2.00097 A6 1.91350 0.00265 0.03591 0.03119 0.06703 1.98053 A7 1.75812 -0.00018 -0.00638 -0.01077 -0.01736 1.74076 A8 1.46205 0.00007 -0.00334 -0.00100 -0.00414 1.45791 A9 2.05648 0.00069 0.00195 0.00379 0.00527 2.06176 A10 2.14653 -0.00037 -0.00551 -0.00292 -0.00898 2.13755 A11 2.05178 -0.00037 -0.00273 -0.00071 -0.00376 2.04802 A12 1.50729 -0.00289 -0.04187 -0.03681 -0.07731 1.42997 A13 2.07533 0.00004 -0.00411 0.00925 0.00508 2.08040 A14 2.08246 -0.00001 -0.00477 0.00313 -0.00174 2.08072 A15 1.73888 0.00209 0.00305 -0.00045 0.00271 1.74159 A16 1.99905 0.00033 0.00768 0.00108 0.00862 2.00767 A17 1.75825 -0.00127 -0.00128 -0.00387 -0.00506 1.75319 A18 1.68687 -0.00164 0.00055 -0.02201 -0.02163 1.66523 A19 1.77240 -0.00286 0.00084 -0.01270 -0.01232 1.76009 A20 1.69816 0.00032 0.00033 0.00333 0.00321 1.70137 A21 1.62853 -0.00313 -0.00099 -0.02151 -0.02163 1.60690 A22 2.04370 0.00178 0.03201 0.00696 0.03802 2.08173 A23 2.11298 -0.00001 -0.00512 -0.00314 -0.00902 2.10397 A24 2.08313 0.00054 -0.00171 0.00658 0.00467 2.08780 A25 2.01397 -0.00018 -0.00679 -0.00269 -0.01046 2.00352 A26 2.06126 0.00021 0.00016 0.00115 0.00102 2.06228 A27 2.13723 0.00046 -0.00251 0.00210 -0.00064 2.13660 A28 2.04965 -0.00067 -0.00391 -0.00181 -0.00607 2.04358 A29 1.72323 0.00230 0.00002 0.00126 0.00110 1.72433 A30 1.75002 -0.00152 0.00215 -0.00546 -0.00336 1.74666 A31 1.69579 -0.00131 0.00574 -0.01843 -0.01251 1.68328 A32 2.08148 -0.00006 -0.00607 0.00814 0.00207 2.08355 A33 2.08431 -0.00024 -0.00126 -0.00055 -0.00183 2.08248 A34 1.99902 0.00051 0.00352 0.00360 0.00701 2.00602 D1 2.96077 -0.00077 -0.02147 -0.00550 -0.02643 2.93435 D2 -0.44105 -0.00102 -0.05398 -0.00484 -0.05844 -0.49949 D3 0.19418 -0.00085 0.02264 0.00553 0.02809 0.22227 D4 3.07554 -0.00110 -0.00987 0.00619 -0.00392 3.07162 D5 -1.72401 0.00072 0.02840 0.02272 0.05151 -1.67249 D6 1.15736 0.00046 -0.00411 0.02338 0.01950 1.17686 D7 -1.29182 0.00040 0.02337 0.01665 0.03958 -1.25224 D8 1.58955 0.00015 -0.00915 0.01731 0.00756 1.59711 D9 2.09824 -0.00092 0.02685 0.01310 0.03919 2.13743 D10 -1.40034 -0.00084 -0.01528 0.00306 -0.01228 -1.41262 D11 0.20695 0.00069 -0.00232 0.01736 0.01543 0.22238 D12 -0.83581 -0.00092 -0.00305 -0.02374 -0.02741 -0.86322 D13 -2.96593 -0.00079 -0.00158 -0.02823 -0.02994 -2.99587 D14 -2.99771 -0.00050 -0.00049 -0.02060 -0.02110 -3.01882 D15 1.15536 -0.00038 0.00098 -0.02509 -0.02363 1.13173 D16 -3.13793 -0.00028 0.00474 -0.00211 0.00262 -3.13531 D17 0.55054 -0.00111 0.00480 -0.02917 -0.02438 0.52616 D18 -1.25233 -0.00045 0.00370 -0.00372 0.00012 -1.25222 D19 -0.25591 -0.00038 -0.02719 -0.00082 -0.02788 -0.28379 D20 -2.85063 -0.00121 -0.02713 -0.02788 -0.05488 -2.90551 D21 1.62968 -0.00055 -0.02823 -0.00242 -0.03039 1.59930 D22 1.03003 -0.00022 0.00258 -0.01298 -0.01035 1.01968 D23 -3.12330 -0.00001 -0.00320 -0.00558 -0.00881 -3.13212 D24 -1.08787 -0.00018 0.00243 -0.00799 -0.00554 -1.09342 D25 -3.12230 0.00012 -0.00120 -0.00450 -0.00567 -3.12797 D26 -0.99245 0.00032 -0.00697 0.00290 -0.00413 -0.99658 D27 1.04298 0.00015 -0.00135 0.00050 -0.00086 1.04212 D28 -1.08735 -0.00027 0.00667 -0.01020 -0.00346 -1.09081 D29 1.04250 -0.00006 0.00090 -0.00280 -0.00192 1.04058 D30 3.07793 -0.00023 0.00652 -0.00520 0.00135 3.07928 D31 -1.66171 0.00038 0.02760 0.01381 0.04196 -1.61975 D32 1.19117 0.00028 -0.00081 0.01929 0.01893 1.21010 D33 -1.21127 -0.00012 0.02202 0.00427 0.02569 -1.18558 D34 1.64160 -0.00022 -0.00639 0.00975 0.00266 1.64427 D35 2.89772 0.00005 -0.01514 0.01358 -0.00134 2.89638 D36 -0.53259 -0.00005 -0.04355 0.01906 -0.02437 -0.55695 D37 0.17594 -0.00086 0.02791 0.01211 0.03962 0.21556 D38 3.02882 -0.00096 -0.00050 0.01759 0.01659 3.04541 D39 -1.28153 -0.00073 0.00049 -0.00276 -0.00251 -1.28404 D40 3.13370 -0.00036 -0.00007 0.00026 0.00012 3.13382 D41 0.52284 -0.00095 0.00695 -0.02397 -0.01717 0.50567 D42 1.57315 -0.00070 -0.02722 0.00315 -0.02421 1.54894 D43 -0.29480 -0.00032 -0.02778 0.00616 -0.02158 -0.31638 D44 -2.90566 -0.00091 -0.02077 -0.01807 -0.03887 -2.94453 Item Value Threshold Converged? Maximum Force 0.005351 0.000450 NO RMS Force 0.001167 0.000300 NO Maximum Displacement 0.117428 0.001800 NO RMS Displacement 0.020854 0.001200 NO Predicted change in Energy=-9.720020D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222439 -0.807537 2.108086 2 6 0 0.016937 -1.379152 2.252555 3 1 0 -1.390038 0.223002 2.354890 4 1 0 -2.102776 -1.423478 2.133876 5 1 0 0.093236 -2.450032 2.180394 6 6 0 1.198781 -0.643408 2.146246 7 1 0 2.141573 -1.146005 2.263051 8 1 0 1.198296 0.393805 2.428412 9 6 0 -1.214836 -0.258963 -0.019684 10 6 0 -0.009891 0.393838 -0.114001 11 1 0 -1.314138 -1.273448 -0.358463 12 1 0 -2.128030 0.308266 -0.021254 13 1 0 0.000490 1.462090 0.015678 14 6 0 1.212130 -0.271544 -0.004833 15 1 0 2.126294 0.286789 -0.093482 16 1 0 1.279239 -1.301395 -0.304879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372468 0.000000 3 H 1.072853 2.134701 0.000000 4 H 1.074729 2.123496 1.807689 0.000000 5 H 2.105712 1.076018 3.061971 2.424551 0.000000 6 C 2.427077 1.396201 2.737916 3.392484 2.118322 7 H 3.384546 2.137416 3.788785 4.255370 2.429609 8 H 2.721359 2.137735 2.595006 3.779729 3.061059 9 C 2.197362 2.816941 2.429318 2.604296 3.369300 10 C 2.802007 2.957160 2.833622 3.568720 3.655472 11 H 2.511841 2.932635 3.099582 2.618438 3.132227 12 H 2.568891 3.552248 2.489570 2.764808 4.170070 13 H 3.320382 3.616151 2.990121 4.151747 4.472058 14 C 3.267850 2.784076 3.547414 4.109700 3.282217 15 H 4.154331 3.567721 4.285229 5.076532 4.098051 16 H 3.510654 2.853055 4.064874 4.171386 2.983714 6 7 8 9 10 6 C 0.000000 7 H 1.074757 0.000000 8 H 1.074909 1.813320 0.000000 9 C 3.265670 4.154901 3.498927 0.000000 10 C 2.765047 3.556724 2.814885 1.373658 0.000000 11 H 3.603510 4.339414 4.105938 1.074156 2.130883 12 H 4.083064 5.055933 4.131903 1.075023 2.121895 13 H 3.226197 4.054268 2.897803 2.107200 1.076145 14 C 2.183026 2.602277 2.522610 2.427044 1.395703 15 H 2.596522 2.757967 2.689346 3.386214 2.138964 16 H 2.539180 2.713306 3.217318 2.718163 2.138249 11 12 13 14 15 11 H 0.000000 12 H 1.810511 0.000000 13 H 3.058005 2.421420 0.000000 14 C 2.740601 3.390150 2.115179 0.000000 15 H 3.786968 4.254992 2.431521 1.074845 0.000000 16 H 2.594081 3.779012 3.061831 1.074767 1.812325 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 1.078323 1.213412 -0.206395 2 6 0 1.456318 -0.009956 0.287728 3 1 0 0.858040 1.346855 -1.247875 4 1 0 1.364966 2.111460 0.309734 5 1 0 1.851491 -0.053137 1.287622 6 6 0 1.045947 -1.211935 -0.292116 7 1 0 1.368849 -2.140600 0.141955 8 1 0 0.854981 -1.246164 -1.349371 9 6 0 -1.078677 1.216154 0.212821 10 6 0 -1.442540 -0.006572 -0.296572 11 1 0 -0.948750 1.350148 1.270638 12 1 0 -1.325258 2.111844 -0.328115 13 1 0 -1.784516 -0.050672 -1.315981 14 6 0 -1.056149 -1.209333 0.296771 15 1 0 -1.374742 -2.138667 -0.139266 16 1 0 -0.884391 -1.241688 1.357232 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5400292 3.6657812 2.3209574 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 227.4332153488 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= 1.13D-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_frozcoord1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000139 0.002935 -0.004735 Ang= 0.64 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=4724465. 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) = -231.614576737 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0023 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 -0.002771213 0.005035918 -0.005029479 2 6 0.006435361 0.001589713 -0.003896016 3 1 0.001721316 -0.001009858 0.003045869 4 1 0.000091526 0.000144587 -0.000115463 5 1 -0.000398628 -0.000123064 0.000126822 6 6 -0.005202671 0.000615404 -0.015183323 7 1 0.000166556 0.000642544 -0.000413649 8 1 0.000540175 -0.001114154 -0.000957235 9 6 -0.001768148 -0.003641963 0.001726116 10 6 0.005976972 -0.001755747 0.003730833 11 1 0.001215743 0.000286846 0.001931650 12 1 0.000138160 -0.000469204 -0.001393037 13 1 -0.000515973 0.000251345 -0.000516838 14 6 -0.005694199 -0.000739920 0.015122913 15 1 -0.000038307 -0.000422023 0.000757542 16 1 0.000103328 0.000709577 0.001063296 ------------------------------------------------------------------- Cartesian Forces: Max 0.015183323 RMS 0.003916379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017475011 RMS 0.002166992 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.30D-03 DEPred=-9.72D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 1.8378D+00 9.2757D-01 Trust test= 1.33D+00 RLast= 3.09D-01 DXMaxT set to 1.09D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00970 0.01279 0.02287 0.02423 0.03095 Eigenvalues --- 0.03379 0.04094 0.04720 0.05287 0.05518 Eigenvalues --- 0.06030 0.06436 0.06908 0.07204 0.07490 Eigenvalues --- 0.07841 0.08155 0.09285 0.09837 0.11294 Eigenvalues --- 0.13506 0.14011 0.15375 0.15451 0.15549 Eigenvalues --- 0.20392 0.30483 0.32820 0.34971 0.36535 Eigenvalues --- 0.36536 0.36743 0.36917 0.36947 0.36950 Eigenvalues --- 0.37796 0.42585 0.45053 0.47576 0.60256 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.35963277D-04 EMin= 9.69588283D-03 Quartic linear search produced a step of 0.59218. Iteration 1 RMS(Cart)= 0.02297098 RMS(Int)= 0.00047873 Iteration 2 RMS(Cart)= 0.00042781 RMS(Int)= 0.00028304 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00028304 Iteration 1 RMS(Cart)= 0.00003993 RMS(Int)= 0.00005519 Iteration 2 RMS(Cart)= 0.00002235 RMS(Int)= 0.00006161 Iteration 3 RMS(Cart)= 0.00001252 RMS(Int)= 0.00006980 Iteration 4 RMS(Cart)= 0.00000702 RMS(Int)= 0.00007538 Iteration 5 RMS(Cart)= 0.00000393 RMS(Int)= 0.00007874 Iteration 6 RMS(Cart)= 0.00000220 RMS(Int)= 0.00008069 Iteration 7 RMS(Cart)= 0.00000124 RMS(Int)= 0.00008180 Iteration 8 RMS(Cart)= 0.00000069 RMS(Int)= 0.00008243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59359 0.00120 0.00626 0.00298 0.00918 2.60276 R2 2.02740 -0.00125 0.00379 -0.00149 0.00283 2.03023 R3 2.03094 -0.00016 -0.00035 -0.00020 -0.00055 2.03040 R4 4.15241 -0.00435 0.00000 0.00000 0.00000 4.15241 R5 4.74669 -0.00204 0.04861 -0.01672 0.03245 4.77914 R6 2.03338 0.00009 0.00009 0.00011 0.00020 2.03357 R7 2.63844 -0.00560 -0.00385 -0.01148 -0.01542 2.62302 R8 4.59075 -0.00051 0.07995 0.01835 0.09832 4.68906 R9 4.70461 0.00145 0.09867 0.05097 0.15008 4.85468 R10 2.03100 -0.00020 -0.00098 0.00000 -0.00098 2.03002 R11 2.03128 -0.00133 -0.00204 -0.00059 -0.00263 2.02865 R12 4.12532 -0.01748 0.00000 0.00000 0.00000 4.12532 R13 2.59584 0.00041 0.00524 0.00209 0.00742 2.60326 R14 2.02986 -0.00066 0.00251 -0.00161 0.00084 2.03070 R15 2.03150 -0.00027 -0.00013 -0.00067 -0.00094 2.03056 R16 2.03362 0.00018 0.00035 0.00030 0.00065 2.03427 R17 2.63750 -0.00572 -0.00363 -0.01146 -0.01504 2.62246 R18 2.03116 -0.00031 -0.00033 -0.00073 -0.00107 2.03010 R19 2.03102 -0.00097 -0.00139 -0.00051 -0.00190 2.02912 A1 2.11404 -0.00028 -0.01266 -0.00185 -0.01473 2.09931 A2 2.09263 0.00014 0.00086 0.00048 0.00098 2.09361 A3 1.77499 -0.00209 -0.00237 -0.00979 -0.01251 1.76248 A4 1.62991 -0.00247 -0.00699 -0.02255 -0.02949 1.60042 A5 2.00097 0.00019 0.00069 0.00329 0.00346 2.00443 A6 1.98053 0.00230 0.03969 0.01563 0.05512 2.03565 A7 1.74076 -0.00001 -0.01028 -0.00436 -0.01487 1.72589 A8 1.45791 0.00026 -0.00245 0.00415 0.00188 1.45979 A9 2.06176 -0.00026 0.00312 -0.00209 0.00110 2.06286 A10 2.13755 -0.00009 -0.00532 -0.00327 -0.00906 2.12849 A11 2.04802 0.00042 -0.00223 0.00865 0.00650 2.05452 A12 1.42997 -0.00200 -0.04578 -0.01777 -0.06270 1.36728 A13 2.08040 0.00020 0.00301 0.00546 0.00846 2.08886 A14 2.08072 0.00016 -0.00103 0.00458 0.00335 2.08407 A15 1.74159 0.00125 0.00161 -0.00071 0.00068 1.74227 A16 2.00767 -0.00019 0.00510 -0.00347 0.00129 2.00896 A17 1.75319 -0.00104 -0.00300 -0.00549 -0.00833 1.74486 A18 1.66523 -0.00061 -0.01281 -0.00730 -0.02011 1.64512 A19 1.76009 -0.00217 -0.00729 -0.00752 -0.01560 1.74449 A20 1.70137 0.00068 0.00190 0.00684 0.00863 1.71000 A21 1.60690 -0.00235 -0.01281 -0.01789 -0.03024 1.57666 A22 2.08173 0.00120 0.02252 -0.00693 0.01438 2.09611 A23 2.10397 -0.00020 -0.00534 -0.00056 -0.00591 2.09805 A24 2.08780 -0.00005 0.00277 0.00011 0.00301 2.09082 A25 2.00352 0.00042 -0.00619 0.00494 -0.00163 2.00188 A26 2.06228 -0.00024 0.00060 -0.00198 -0.00132 2.06096 A27 2.13660 -0.00025 -0.00038 -0.00391 -0.00445 2.13215 A28 2.04358 0.00059 -0.00359 0.01052 0.00686 2.05044 A29 1.72433 0.00214 0.00065 0.00498 0.00531 1.72964 A30 1.74666 -0.00151 -0.00199 -0.00700 -0.00900 1.73765 A31 1.68328 -0.00098 -0.00741 -0.01181 -0.01900 1.66428 A32 2.08355 0.00003 0.00123 0.00442 0.00571 2.08926 A33 2.08248 -0.00005 -0.00109 0.00308 0.00191 2.08440 A34 2.00602 0.00015 0.00415 -0.00094 0.00295 2.00897 D1 2.93435 -0.00062 -0.01565 0.00334 -0.01209 2.92225 D2 -0.49949 -0.00026 -0.03461 0.01789 -0.01668 -0.51617 D3 0.22227 -0.00082 0.01664 -0.00267 0.01378 0.23606 D4 3.07162 -0.00045 -0.00232 0.01188 0.00920 3.08082 D5 -1.67249 0.00055 0.03051 0.00910 0.03991 -1.63258 D6 1.17686 0.00092 0.01155 0.02365 0.03533 1.21218 D7 -1.25224 0.00030 0.02344 0.00545 0.02857 -1.22367 D8 1.59711 0.00066 0.00448 0.02000 0.02398 1.62109 D9 2.13743 -0.00106 0.02321 -0.00020 0.02213 2.15956 D10 -1.41262 -0.00088 -0.00727 0.00494 -0.00278 -1.41540 D11 0.22238 0.00064 0.00914 0.01905 0.02880 0.25118 D12 -0.86322 -0.00109 -0.01623 -0.02816 -0.04455 -0.90777 D13 -2.99587 -0.00065 -0.01773 -0.02832 -0.04603 -3.04189 D14 -3.01882 -0.00052 -0.01250 -0.02374 -0.03633 -3.05515 D15 1.13173 -0.00008 -0.01399 -0.02390 -0.03781 1.09392 D16 -3.13531 -0.00016 0.00155 0.00196 0.00367 -3.13164 D17 0.52616 -0.00044 -0.01444 -0.01084 -0.02527 0.50089 D18 -1.25222 -0.00053 0.00007 -0.00312 -0.00286 -1.25508 D19 -0.28379 0.00010 -0.01651 0.01473 -0.00174 -0.28553 D20 -2.90551 -0.00018 -0.03250 0.00193 -0.03068 -2.93619 D21 1.59930 -0.00027 -0.01799 0.00965 -0.00827 1.59103 D22 1.01968 -0.00005 -0.00613 -0.01356 -0.01975 0.99993 D23 -3.13212 0.00019 -0.00522 -0.00941 -0.01476 3.13631 D24 -1.09342 -0.00023 -0.00328 -0.01493 -0.01820 -1.11162 D25 -3.12797 0.00023 -0.00335 -0.00974 -0.01318 -3.14115 D26 -0.99658 0.00048 -0.00244 -0.00559 -0.00819 -1.00476 D27 1.04212 0.00005 -0.00051 -0.01111 -0.01163 1.03049 D28 -1.09081 -0.00033 -0.00205 -0.01627 -0.01829 -1.10910 D29 1.04058 -0.00008 -0.00114 -0.01213 -0.01329 1.02729 D30 3.07928 -0.00051 0.00080 -0.01765 -0.01674 3.06254 D31 -1.61975 -0.00003 0.02485 -0.00351 0.02166 -1.59808 D32 1.21010 0.00042 0.01121 0.01557 0.02697 1.23707 D33 -1.18558 -0.00045 0.01521 -0.01020 0.00450 -1.18109 D34 1.64427 0.00000 0.00158 0.00887 0.00980 1.65407 D35 2.89638 -0.00009 -0.00079 0.01229 0.01162 2.90801 D36 -0.55695 0.00037 -0.01443 0.03137 0.01693 -0.54002 D37 0.21556 -0.00062 0.02346 -0.00006 0.02307 0.23863 D38 3.04541 -0.00016 0.00982 0.01902 0.02838 3.07379 D39 -1.28404 -0.00059 -0.00149 0.00305 0.00141 -1.28263 D40 3.13382 -0.00015 0.00007 0.00678 0.00689 3.14071 D41 0.50567 -0.00046 -0.01017 -0.00699 -0.01726 0.48841 D42 1.54894 -0.00027 -0.01434 0.01987 0.00533 1.55427 D43 -0.31638 0.00017 -0.01278 0.02360 0.01080 -0.30557 D44 -2.94453 -0.00014 -0.02302 0.00983 -0.01335 -2.95788 Item Value Threshold Converged? Maximum Force 0.005715 0.000450 NO RMS Force 0.001011 0.000300 NO Maximum Displacement 0.079966 0.001800 NO RMS Displacement 0.023112 0.001200 NO Predicted change in Energy=-5.453218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218642 -0.782598 2.113072 2 6 0 0.015128 -1.380324 2.245565 3 1 0 -1.355834 0.245010 2.394906 4 1 0 -2.110489 -1.381162 2.140485 5 1 0 0.074029 -2.450817 2.152766 6 6 0 1.196018 -0.657731 2.145504 7 1 0 2.138826 -1.162756 2.245774 8 1 0 1.203808 0.380109 2.419848 9 6 0 -1.212776 -0.280019 -0.026035 10 6 0 -0.013397 0.392516 -0.109290 11 1 0 -1.286238 -1.298130 -0.361916 12 1 0 -2.135903 0.269286 -0.052665 13 1 0 -0.020834 1.460515 0.025430 14 6 0 1.207517 -0.258173 -0.000614 15 1 0 2.119324 0.305339 -0.072305 16 1 0 1.284293 -1.288239 -0.293933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377323 0.000000 3 H 1.074351 2.131560 0.000000 4 H 1.074440 2.128212 1.810710 0.000000 5 H 2.110812 1.076121 3.061147 2.432371 0.000000 6 C 2.418104 1.388040 2.718288 3.384725 2.115200 7 H 3.381527 2.134814 3.770504 4.256227 2.435393 8 H 2.704489 2.131305 2.563326 3.763599 3.059718 9 C 2.197362 2.806881 2.481346 2.590794 3.333977 10 C 2.787903 2.947731 2.845153 3.550383 3.634430 11 H 2.529014 2.915350 3.160094 2.635962 3.082635 12 H 2.576479 3.553871 2.568988 2.744910 4.140855 13 H 3.290068 3.605642 2.978941 4.112814 4.453433 14 C 3.260205 2.779628 3.544358 4.105432 3.275596 15 H 4.135395 3.555506 4.262334 5.062810 4.090302 16 H 3.509136 2.840477 4.068290 4.178465 2.966928 6 7 8 9 10 6 C 0.000000 7 H 1.074241 0.000000 8 H 1.073516 1.812456 0.000000 9 C 3.265048 4.144102 3.501141 0.000000 10 C 2.765827 3.549263 2.806827 1.377586 0.000000 11 H 3.585926 4.306906 4.093290 1.074599 2.131250 12 H 4.097927 5.060324 4.156834 1.074527 2.126834 13 H 3.234564 4.059016 2.898320 2.110173 1.076488 14 C 2.183026 2.594585 2.503209 2.420524 1.387745 15 H 2.588179 2.743934 2.656047 3.383441 2.134822 16 H 2.521148 2.682552 3.186608 2.706221 2.131439 11 12 13 14 15 11 H 0.000000 12 H 1.809519 0.000000 13 H 3.059641 2.428712 0.000000 14 C 2.725961 3.385170 2.112679 0.000000 15 H 3.775294 4.255425 2.433980 1.074280 0.000000 16 H 2.571449 3.765878 3.059575 1.073763 1.812702 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 1.058335 1.220960 -0.226729 2 6 0 1.449395 0.008803 0.297452 3 1 0 0.873872 1.321382 -1.280350 4 1 0 1.325976 2.133301 0.273696 5 1 0 1.822083 -0.012181 1.306758 6 6 0 1.067118 -1.196651 -0.274737 7 1 0 1.385622 -2.121242 0.169876 8 1 0 0.873479 -1.241469 -1.329693 9 6 0 -1.090854 1.200954 0.230419 10 6 0 -1.436362 -0.021241 -0.303069 11 1 0 -0.962178 1.310811 1.291615 12 1 0 -1.361325 2.104192 -0.284959 13 1 0 -1.769365 -0.051672 -1.326303 14 6 0 -1.044469 -1.218644 0.278724 15 1 0 -1.336972 -2.149624 -0.170495 16 1 0 -0.870166 -1.258582 1.337492 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5545762 3.6771113 2.3325714 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 227.7573288771 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_frozcoord1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000108 0.001623 -0.006075 Ang= 0.72 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=4724494. 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) = -231.615281969 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0022 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 -0.001741235 0.003521867 -0.007591077 2 6 0.002454685 0.000683971 -0.003309817 3 1 0.000812235 -0.001314524 0.000335799 4 1 -0.000030265 0.000102929 0.000524307 5 1 -0.000293229 0.000007389 0.000482347 6 6 -0.002121026 0.001716040 -0.012823447 7 1 0.000321802 0.000329676 -0.000355466 8 1 0.000523532 -0.000477497 0.000410842 9 6 -0.000975627 -0.002805763 0.006363418 10 6 0.002521179 -0.000375056 0.002294664 11 1 0.001002961 0.000431191 0.002153297 12 1 0.000034543 0.000003171 -0.000796401 13 1 -0.000355743 -0.000022182 -0.000962063 14 6 -0.002740574 -0.001913530 0.012702206 15 1 0.000231190 -0.000266879 0.000515254 16 1 0.000355571 0.000379197 0.000056138 ------------------------------------------------------------------- Cartesian Forces: Max 0.012823447 RMS 0.003254118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013591458 RMS 0.001634159 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -7.05D-04 DEPred=-5.45D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 1.8378D+00 7.6900D-01 Trust test= 1.29D+00 RLast= 2.56D-01 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00784 0.01425 0.02295 0.02392 0.03026 Eigenvalues --- 0.03412 0.03913 0.04784 0.05349 0.05576 Eigenvalues --- 0.06208 0.06480 0.06913 0.07247 0.07457 Eigenvalues --- 0.07925 0.08158 0.09278 0.09716 0.11175 Eigenvalues --- 0.13485 0.13940 0.15328 0.15462 0.15568 Eigenvalues --- 0.20496 0.30253 0.33092 0.34800 0.36535 Eigenvalues --- 0.36545 0.36743 0.36919 0.36948 0.36950 Eigenvalues --- 0.37808 0.42539 0.43348 0.47578 0.59203 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.03893546D-04 EMin= 7.84010601D-03 Quartic linear search produced a step of 0.47072. Iteration 1 RMS(Cart)= 0.01823706 RMS(Int)= 0.00027361 Iteration 2 RMS(Cart)= 0.00023801 RMS(Int)= 0.00017359 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00017359 Iteration 1 RMS(Cart)= 0.00002586 RMS(Int)= 0.00003461 Iteration 2 RMS(Cart)= 0.00001407 RMS(Int)= 0.00003864 Iteration 3 RMS(Cart)= 0.00000786 RMS(Int)= 0.00004377 Iteration 4 RMS(Cart)= 0.00000440 RMS(Int)= 0.00004725 Iteration 5 RMS(Cart)= 0.00000246 RMS(Int)= 0.00004935 Iteration 6 RMS(Cart)= 0.00000138 RMS(Int)= 0.00005056 Iteration 7 RMS(Cart)= 0.00000077 RMS(Int)= 0.00005125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60276 0.00060 0.00432 0.00046 0.00473 2.60749 R2 2.03023 -0.00099 0.00133 -0.00293 -0.00136 2.02887 R3 2.03040 -0.00002 -0.00026 -0.00002 -0.00027 2.03012 R4 4.15241 -0.00486 0.00000 0.00000 0.00000 4.15241 R5 4.77914 -0.00281 0.01528 -0.02141 -0.00576 4.77339 R6 2.03357 -0.00006 0.00009 -0.00033 -0.00024 2.03334 R7 2.62302 -0.00195 -0.00726 -0.00107 -0.00838 2.61463 R8 4.68906 -0.00178 0.04628 -0.00617 0.04013 4.72919 R9 4.85468 0.00020 0.07064 0.01289 0.08373 4.93842 R10 2.03002 0.00009 -0.00046 0.00038 -0.00008 2.02994 R11 2.02865 -0.00035 -0.00124 -0.00038 -0.00162 2.02703 R12 4.12532 -0.01359 0.00000 0.00000 0.00000 4.12532 R13 2.60326 0.00041 0.00349 0.00049 0.00404 2.60730 R14 2.03070 -0.00031 0.00039 -0.00221 -0.00183 2.02887 R15 2.03056 0.00029 -0.00044 0.00009 -0.00034 2.03022 R16 2.03427 -0.00014 0.00031 -0.00069 -0.00039 2.03388 R17 2.62246 -0.00216 -0.00708 -0.00140 -0.00842 2.61403 R18 2.03010 0.00002 -0.00050 0.00032 -0.00018 2.02992 R19 2.02912 -0.00035 -0.00089 -0.00057 -0.00146 2.02766 A1 2.09931 -0.00007 -0.00693 0.00065 -0.00615 2.09315 A2 2.09361 0.00010 0.00046 0.00116 0.00154 2.09515 A3 1.76248 -0.00163 -0.00589 -0.00628 -0.01248 1.75000 A4 1.60042 -0.00199 -0.01388 -0.01250 -0.02642 1.57400 A5 2.00443 -0.00011 0.00163 0.00121 0.00269 2.00711 A6 2.03565 0.00195 0.02595 0.00085 0.02641 2.06206 A7 1.72589 0.00024 -0.00700 0.00227 -0.00489 1.72100 A8 1.45979 0.00039 0.00088 0.00602 0.00705 1.46684 A9 2.06286 -0.00039 0.00052 -0.00136 -0.00072 2.06214 A10 2.12849 0.00037 -0.00427 0.00225 -0.00232 2.12618 A11 2.05452 0.00013 0.00306 0.00185 0.00501 2.05953 A12 1.36728 -0.00145 -0.02951 -0.00148 -0.03080 1.33647 A13 2.08886 0.00033 0.00398 0.00142 0.00543 2.09429 A14 2.08407 -0.00012 0.00158 0.00088 0.00238 2.08645 A15 1.74227 0.00050 0.00032 0.00011 0.00015 1.74242 A16 2.00896 -0.00027 0.00061 -0.00294 -0.00251 2.00645 A17 1.74486 -0.00081 -0.00392 -0.00275 -0.00652 1.73834 A18 1.64512 0.00041 -0.00947 0.00396 -0.00544 1.63968 A19 1.74449 -0.00119 -0.00734 -0.00041 -0.00832 1.73616 A20 1.71000 0.00080 0.00406 0.00475 0.00886 1.71886 A21 1.57666 -0.00128 -0.01423 -0.00529 -0.01949 1.55716 A22 2.09611 0.00101 0.00677 -0.00993 -0.00398 2.09213 A23 2.09805 -0.00044 -0.00278 -0.00077 -0.00347 2.09458 A24 2.09082 -0.00017 0.00142 0.00096 0.00253 2.09334 A25 2.00188 0.00039 -0.00077 0.00304 0.00212 2.00400 A26 2.06096 -0.00013 -0.00062 -0.00043 -0.00100 2.05996 A27 2.13215 -0.00026 -0.00209 -0.00005 -0.00228 2.12987 A28 2.05044 0.00048 0.00323 0.00352 0.00674 2.05718 A29 1.72964 0.00132 0.00250 0.00385 0.00612 1.73575 A30 1.73765 -0.00101 -0.00424 -0.00185 -0.00606 1.73159 A31 1.66428 -0.00030 -0.00894 -0.00262 -0.01145 1.65283 A32 2.08926 0.00021 0.00269 0.00191 0.00465 2.09391 A33 2.08440 -0.00017 0.00090 0.00069 0.00157 2.08596 A34 2.00897 -0.00008 0.00139 -0.00245 -0.00125 2.00771 D1 2.92225 -0.00072 -0.00569 0.00570 0.00007 2.92233 D2 -0.51617 -0.00030 -0.00785 0.01660 0.00868 -0.50749 D3 0.23606 -0.00047 0.00649 -0.00218 0.00417 0.24022 D4 3.08082 -0.00005 0.00433 0.00872 0.01277 3.09359 D5 -1.63258 0.00028 0.01879 -0.00121 0.01774 -1.61484 D6 1.21218 0.00070 0.01663 0.00969 0.02635 1.23853 D7 -1.22367 0.00023 0.01345 -0.00188 0.01140 -1.21227 D8 1.62109 0.00065 0.01129 0.00902 0.02001 1.64110 D9 2.15956 -0.00070 0.01042 -0.00598 0.00385 2.16341 D10 -1.41540 -0.00089 -0.00131 0.00152 -0.00019 -1.41559 D11 0.25118 0.00053 0.01356 0.01002 0.02393 0.27511 D12 -0.90777 -0.00064 -0.02097 -0.01132 -0.03226 -0.94003 D13 -3.04189 -0.00037 -0.02167 -0.01362 -0.03520 -3.07709 D14 -3.05515 -0.00032 -0.01710 -0.01134 -0.02852 -3.08367 D15 1.09392 -0.00005 -0.01780 -0.01364 -0.03145 1.06246 D16 -3.13164 -0.00016 0.00173 0.00268 0.00455 -3.12709 D17 0.50089 0.00008 -0.01190 0.00494 -0.00696 0.49393 D18 -1.25508 -0.00068 -0.00135 -0.00006 -0.00128 -1.25636 D19 -0.28553 0.00018 -0.00082 0.01301 0.01221 -0.27331 D20 -2.93619 0.00041 -0.01444 0.01527 0.00071 -2.93548 D21 1.59103 -0.00035 -0.00389 0.01027 0.00639 1.59742 D22 0.99993 -0.00029 -0.00930 -0.01207 -0.02142 0.97851 D23 3.13631 0.00003 -0.00695 -0.00944 -0.01648 3.11984 D24 -1.11162 -0.00032 -0.00857 -0.01294 -0.02148 -1.13310 D25 -3.14115 -0.00004 -0.00621 -0.01140 -0.01767 3.12437 D26 -1.00476 0.00028 -0.00385 -0.00877 -0.01273 -1.01750 D27 1.03049 -0.00006 -0.00548 -0.01227 -0.01773 1.01276 D28 -1.10910 -0.00036 -0.00861 -0.01397 -0.02257 -1.13167 D29 1.02729 -0.00004 -0.00626 -0.01135 -0.01763 1.00966 D30 3.06254 -0.00039 -0.00788 -0.01484 -0.02263 3.03991 D31 -1.59808 -0.00022 0.01020 -0.00871 0.00162 -1.59646 D32 1.23707 0.00021 0.01269 0.00337 0.01607 1.25314 D33 -1.18109 -0.00040 0.00212 -0.01079 -0.00890 -1.18999 D34 1.65407 0.00004 0.00461 0.00129 0.00555 1.65961 D35 2.90801 -0.00053 0.00547 0.00559 0.01115 2.91915 D36 -0.54002 -0.00010 0.00797 0.01767 0.02560 -0.51443 D37 0.23863 -0.00008 0.01086 -0.00294 0.00776 0.24639 D38 3.07379 0.00035 0.01336 0.00914 0.02221 3.09600 D39 -1.28263 -0.00041 0.00066 0.00727 0.00791 -1.27472 D40 3.14071 -0.00012 0.00324 0.00637 0.00966 -3.13282 D41 0.48841 -0.00001 -0.00813 0.00671 -0.00146 0.48695 D42 1.55427 -0.00008 0.00251 0.01863 0.02105 1.57533 D43 -0.30557 0.00021 0.00509 0.01773 0.02280 -0.28277 D44 -2.95788 0.00032 -0.00628 0.01807 0.01169 -2.94619 Item Value Threshold Converged? Maximum Force 0.002108 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.057635 0.001800 NO RMS Displacement 0.018305 0.001200 NO Predicted change in Energy=-1.864141D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217483 -0.765561 2.117432 2 6 0 0.011438 -1.381361 2.237689 3 1 0 -1.332737 0.261485 2.408257 4 1 0 -2.117844 -1.350663 2.150867 5 1 0 0.054858 -2.451801 2.137503 6 6 0 1.195395 -0.671570 2.143870 7 1 0 2.136244 -1.182945 2.228699 8 1 0 1.215545 0.363156 2.425887 9 6 0 -1.211090 -0.294305 -0.028792 10 6 0 -0.017550 0.393465 -0.106752 11 1 0 -1.262466 -1.318448 -0.346874 12 1 0 -2.141930 0.239994 -0.076509 13 1 0 -0.040658 1.462244 0.018003 14 6 0 1.205142 -0.244055 0.003137 15 1 0 2.114262 0.325210 -0.054413 16 1 0 1.293705 -1.272018 -0.291412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379825 0.000000 3 H 1.073632 2.129516 0.000000 4 H 1.074296 2.131272 1.811536 0.000000 5 H 2.112501 1.075995 3.059518 2.435840 0.000000 6 C 2.414853 1.383603 2.707756 3.382125 2.114258 7 H 3.381431 2.134070 3.761974 4.258105 2.439361 8 H 2.699774 2.128059 2.550371 3.758231 3.058488 9 C 2.197362 2.795210 2.502580 2.586312 3.309115 10 C 2.780319 2.940621 2.841198 3.542607 3.624564 11 H 2.525967 2.882144 3.176771 2.640345 3.031824 12 H 2.584399 3.552647 2.613297 2.737148 4.119889 13 H 3.279579 3.607743 2.970624 4.095883 4.452095 14 C 3.257502 2.776979 3.532846 4.108474 3.279148 15 H 4.123981 3.547955 4.236816 5.057918 4.093584 16 H 3.516403 2.837695 4.066699 4.196377 2.970902 6 7 8 9 10 6 C 0.000000 7 H 1.074196 0.000000 8 H 1.072660 1.810248 0.000000 9 C 3.264040 4.134077 3.513725 0.000000 10 C 2.769628 3.546580 2.817038 1.379726 0.000000 11 H 3.558558 4.266516 4.081242 1.073632 2.130287 12 H 4.110812 5.063745 4.189248 1.074344 2.130131 13 H 3.255811 4.077144 2.929837 2.111295 1.076283 14 C 2.183026 2.588743 2.497704 2.416965 1.383287 15 H 2.582700 2.736350 2.638374 3.382665 2.133547 16 H 2.510140 2.658715 3.172320 2.701645 2.127750 11 12 13 14 15 11 H 0.000000 12 H 1.809778 0.000000 13 H 3.059118 2.432730 0.000000 14 C 2.714022 3.382830 2.112745 0.000000 15 H 3.766887 4.257103 2.437575 1.074186 0.000000 16 H 2.557193 3.759780 3.058177 1.072991 1.811248 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 1.051833 1.221473 -0.243203 2 6 0 1.442843 0.015868 0.302273 3 1 0 0.876106 1.299640 -1.299468 4 1 0 1.316235 2.142535 0.242439 5 1 0 1.808347 0.011265 1.314277 6 6 0 1.075413 -1.193197 -0.261212 7 1 0 1.385203 -2.114754 0.195584 8 1 0 0.890673 -1.250633 -1.316281 9 6 0 -1.090520 1.195680 0.244709 10 6 0 -1.434074 -0.022145 -0.305306 11 1 0 -0.943429 1.283897 1.304552 12 1 0 -1.376321 2.106440 -0.248292 13 1 0 -1.776308 -0.037755 -1.325609 14 6 0 -1.043306 -1.220747 0.264024 15 1 0 -1.322645 -2.150013 -0.196747 16 1 0 -0.870997 -1.272212 1.321838 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5615483 3.6850214 2.3386715 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 227.9509021556 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_frozcoord1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000006 0.000367 -0.001468 Ang= -0.17 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) = -231.615522309 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0021 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 -0.000441852 0.001933506 -0.009302208 2 6 -0.000476476 -0.000068879 -0.001525241 3 1 0.000199588 -0.000567649 -0.000228412 4 1 -0.000003537 0.000035289 0.000720438 5 1 -0.000074076 -0.000017978 0.000283738 6 6 0.000056359 0.002531828 -0.011957625 7 1 0.000113436 -0.000044753 -0.000179585 8 1 0.000268163 0.000140234 0.000657530 9 6 0.000036703 -0.001697442 0.008893761 10 6 -0.000329612 0.000422919 0.000542145 11 1 0.000557851 0.000036110 0.001312588 12 1 0.000029100 0.000095816 -0.000422349 13 1 -0.000077408 -0.000017610 -0.000633361 14 6 -0.000266566 -0.002721613 0.011973127 15 1 0.000090448 -0.000000062 0.000127014 16 1 0.000317879 -0.000059715 -0.000261560 ------------------------------------------------------------------- Cartesian Forces: Max 0.011973127 RMS 0.003163063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011679345 RMS 0.001412208 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -2.40D-04 DEPred=-1.86D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 1.8378D+00 4.7868D-01 Trust test= 1.29D+00 RLast= 1.60D-01 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00678 0.01558 0.02267 0.02314 0.02745 Eigenvalues --- 0.03419 0.03848 0.04809 0.05261 0.05662 Eigenvalues --- 0.06144 0.06389 0.06946 0.07253 0.07475 Eigenvalues --- 0.07974 0.08103 0.09279 0.09673 0.11130 Eigenvalues --- 0.13410 0.13924 0.15347 0.15427 0.15521 Eigenvalues --- 0.20336 0.30158 0.33159 0.34661 0.36535 Eigenvalues --- 0.36542 0.36742 0.36920 0.36948 0.36950 Eigenvalues --- 0.37828 0.42586 0.45472 0.47574 0.60239 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.63745489D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44739 -0.44739 Iteration 1 RMS(Cart)= 0.01142579 RMS(Int)= 0.00010440 Iteration 2 RMS(Cart)= 0.00008342 RMS(Int)= 0.00006810 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006810 Iteration 1 RMS(Cart)= 0.00001072 RMS(Int)= 0.00001414 Iteration 2 RMS(Cart)= 0.00000576 RMS(Int)= 0.00001578 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00001787 Iteration 4 RMS(Cart)= 0.00000180 RMS(Int)= 0.00001929 Iteration 5 RMS(Cart)= 0.00000100 RMS(Int)= 0.00002015 Iteration 6 RMS(Cart)= 0.00000056 RMS(Int)= 0.00002064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60749 -0.00017 0.00212 -0.00171 0.00038 2.60788 R2 2.02887 0.00000 -0.00061 -0.00059 -0.00114 2.02773 R3 2.03012 0.00001 -0.00012 -0.00004 -0.00016 2.02997 R4 4.15241 -0.00503 0.00000 0.00000 0.00000 4.15241 R5 4.77339 -0.00273 -0.00258 -0.01512 -0.01758 4.75581 R6 2.03334 -0.00001 -0.00011 0.00007 -0.00004 2.03330 R7 2.61463 0.00028 -0.00375 0.00209 -0.00168 2.61295 R8 4.72919 -0.00213 0.01795 -0.00973 0.00826 4.73745 R9 4.93842 -0.00045 0.03746 -0.00240 0.03513 4.97354 R10 2.02994 0.00011 -0.00004 0.00017 0.00013 2.03007 R11 2.02703 0.00031 -0.00072 0.00091 0.00019 2.02722 R12 4.12532 -0.01168 0.00000 0.00000 0.00000 4.12532 R13 2.60730 -0.00002 0.00181 -0.00126 0.00057 2.60787 R14 2.02887 0.00043 -0.00082 -0.00027 -0.00106 2.02781 R15 2.03022 0.00044 -0.00015 0.00000 -0.00012 2.03009 R16 2.03388 -0.00009 -0.00017 -0.00011 -0.00028 2.03360 R17 2.61403 0.00022 -0.00377 0.00218 -0.00157 2.61247 R18 2.02992 0.00007 -0.00008 0.00013 0.00005 2.02997 R19 2.02766 0.00016 -0.00065 0.00054 -0.00012 2.02754 A1 2.09315 -0.00003 -0.00275 0.00121 -0.00148 2.09168 A2 2.09515 -0.00002 0.00069 -0.00013 0.00056 2.09572 A3 1.75000 -0.00110 -0.00558 -0.00195 -0.00764 1.74236 A4 1.57400 -0.00143 -0.01182 -0.00424 -0.01608 1.55792 A5 2.00711 -0.00019 0.00120 0.00032 0.00149 2.00860 A6 2.06206 0.00172 0.01182 -0.00320 0.00837 2.07043 A7 1.72100 0.00037 -0.00219 0.00409 0.00184 1.72284 A8 1.46684 0.00034 0.00315 0.00454 0.00777 1.47461 A9 2.06214 -0.00012 -0.00032 -0.00003 -0.00032 2.06182 A10 2.12618 0.00028 -0.00104 0.00105 -0.00011 2.12607 A11 2.05953 -0.00010 0.00224 0.00003 0.00230 2.06183 A12 1.33647 -0.00128 -0.01378 0.00324 -0.01055 1.32592 A13 2.09429 0.00014 0.00243 -0.00200 0.00044 2.09474 A14 2.08645 -0.00020 0.00106 0.00066 0.00172 2.08818 A15 1.74242 0.00033 0.00007 0.00052 0.00045 1.74287 A16 2.00645 -0.00009 -0.00112 -0.00052 -0.00167 2.00477 A17 1.73834 -0.00061 -0.00292 -0.00046 -0.00332 1.73502 A18 1.63968 0.00058 -0.00243 0.00416 0.00177 1.64144 A19 1.73616 -0.00064 -0.00372 0.00262 -0.00133 1.73484 A20 1.71886 0.00081 0.00396 0.00245 0.00642 1.72528 A21 1.55716 -0.00078 -0.00872 0.00079 -0.00799 1.54918 A22 2.09213 0.00114 -0.00178 -0.00715 -0.00924 2.08288 A23 2.09458 -0.00040 -0.00155 -0.00018 -0.00171 2.09287 A24 2.09334 -0.00025 0.00113 0.00014 0.00132 2.09467 A25 2.00400 0.00018 0.00095 0.00149 0.00239 2.00639 A26 2.05996 0.00012 -0.00045 0.00090 0.00045 2.06040 A27 2.12987 -0.00025 -0.00102 -0.00067 -0.00176 2.12811 A28 2.05718 0.00016 0.00301 0.00073 0.00373 2.06091 A29 1.73575 0.00077 0.00274 0.00199 0.00463 1.74039 A30 1.73159 -0.00053 -0.00271 0.00145 -0.00125 1.73034 A31 1.65283 0.00000 -0.00512 0.00001 -0.00508 1.64776 A32 2.09391 0.00008 0.00208 -0.00144 0.00066 2.09458 A33 2.08596 -0.00015 0.00070 0.00095 0.00166 2.08763 A34 2.00771 -0.00006 -0.00056 -0.00111 -0.00172 2.00599 D1 2.92233 -0.00084 0.00003 0.00440 0.00446 2.92679 D2 -0.50749 -0.00063 0.00388 0.00854 0.01239 -0.49510 D3 0.24022 -0.00019 0.00186 0.00084 0.00265 0.24288 D4 3.09359 0.00002 0.00571 0.00499 0.01058 3.10417 D5 -1.61484 0.00009 0.00794 -0.00277 0.00523 -1.60961 D6 1.23853 0.00029 0.01179 0.00137 0.01316 1.25169 D7 -1.21227 0.00026 0.00510 -0.00195 0.00308 -1.20919 D8 1.64110 0.00046 0.00895 0.00219 0.01101 1.65210 D9 2.16341 -0.00025 0.00172 -0.00431 -0.00285 2.16056 D10 -1.41559 -0.00083 -0.00008 -0.00106 -0.00131 -1.41690 D11 0.27511 0.00040 0.01070 0.00312 0.01389 0.28900 D12 -0.94003 -0.00043 -0.01443 -0.00268 -0.01710 -0.95714 D13 -3.07709 -0.00023 -0.01575 -0.00428 -0.02001 -3.09710 D14 -3.08367 -0.00021 -0.01276 -0.00324 -0.01601 -3.09968 D15 1.06246 -0.00001 -0.01407 -0.00484 -0.01892 1.04355 D16 -3.12709 -0.00021 0.00203 0.00113 0.00321 -3.12388 D17 0.49393 0.00015 -0.00311 0.00561 0.00250 0.49643 D18 -1.25636 -0.00068 -0.00057 0.00019 -0.00034 -1.25671 D19 -0.27331 -0.00001 0.00546 0.00526 0.01073 -0.26259 D20 -2.93548 0.00035 0.00032 0.00974 0.01002 -2.92546 D21 1.59742 -0.00048 0.00286 0.00431 0.00717 1.60459 D22 0.97851 -0.00023 -0.00958 -0.00405 -0.01365 0.96487 D23 3.11984 -0.00007 -0.00737 -0.00453 -0.01193 3.10790 D24 -1.13310 -0.00022 -0.00961 -0.00542 -0.01502 -1.14812 D25 3.12437 -0.00016 -0.00791 -0.00616 -0.01408 3.11029 D26 -1.01750 -0.00001 -0.00570 -0.00664 -0.01236 -1.02986 D27 1.01276 -0.00016 -0.00793 -0.00753 -0.01545 0.99730 D28 -1.13167 -0.00022 -0.01010 -0.00584 -0.01594 -1.14761 D29 1.00966 -0.00007 -0.00789 -0.00633 -0.01422 0.99543 D30 3.03991 -0.00022 -0.01013 -0.00721 -0.01731 3.02259 D31 -1.59646 -0.00025 0.00073 -0.00605 -0.00528 -1.60174 D32 1.25314 -0.00006 0.00719 -0.00214 0.00504 1.25819 D33 -1.18999 -0.00014 -0.00398 -0.00572 -0.00977 -1.19976 D34 1.65961 0.00004 0.00248 -0.00180 0.00055 1.66016 D35 2.91915 -0.00083 0.00499 0.00250 0.00752 2.92667 D36 -0.51443 -0.00065 0.01145 0.00641 0.01784 -0.49659 D37 0.24639 0.00024 0.00347 -0.00138 0.00203 0.24842 D38 3.09600 0.00042 0.00994 0.00253 0.01235 3.10835 D39 -1.27472 -0.00032 0.00354 0.00532 0.00885 -1.26587 D40 -3.13282 -0.00021 0.00432 0.00277 0.00710 -3.12571 D41 0.48695 0.00010 -0.00065 0.00680 0.00614 0.49308 D42 1.57533 -0.00014 0.00942 0.00925 0.01865 1.59398 D43 -0.28277 -0.00003 0.01020 0.00670 0.01690 -0.26587 D44 -2.94619 0.00028 0.00523 0.01073 0.01594 -2.93026 Item Value Threshold Converged? Maximum Force 0.000806 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.031173 0.001800 NO RMS Displacement 0.011435 0.001200 NO Predicted change in Energy=-5.790518D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217629 -0.757738 2.120190 2 6 0 0.007681 -1.382573 2.232786 3 1 0 -1.321338 0.270373 2.409359 4 1 0 -2.122293 -1.335586 2.160282 5 1 0 0.042531 -2.453148 2.130926 6 6 0 1.195195 -0.680039 2.142509 7 1 0 2.133236 -1.198124 2.218102 8 1 0 1.224869 0.351675 2.434906 9 6 0 -1.209599 -0.300741 -0.029111 10 6 0 -0.020645 0.395527 -0.107029 11 1 0 -1.247741 -1.329948 -0.330378 12 1 0 -2.144834 0.224338 -0.089953 13 1 0 -0.052240 1.465225 0.006171 14 6 0 1.204582 -0.234848 0.005380 15 1 0 2.110950 0.339487 -0.045322 16 1 0 1.302106 -1.261054 -0.292225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380029 0.000000 3 H 1.073027 2.128309 0.000000 4 H 1.074213 2.131726 1.811814 0.000000 5 H 2.112471 1.075975 3.058632 2.436446 0.000000 6 C 2.414177 1.382712 2.703226 3.381684 2.114872 7 H 3.381097 2.133593 3.758609 4.258141 2.440027 8 H 2.701044 2.128383 2.547633 3.758425 3.058980 9 C 2.197363 2.787169 2.506949 2.587925 3.296429 10 C 2.779082 2.938908 2.835433 3.543216 3.623173 11 H 2.516667 2.854587 3.173736 2.639746 2.997399 12 H 2.590157 3.551141 2.631886 2.738143 4.109234 13 H 3.281581 3.615434 2.968770 4.095102 4.458387 14 C 3.257751 2.776902 3.523442 4.113797 3.284686 15 H 4.119804 3.546690 4.220290 5.058746 4.100394 16 H 3.524505 2.840068 4.065253 4.212702 2.979812 6 7 8 9 10 6 C 0.000000 7 H 1.074266 0.000000 8 H 1.072758 1.809423 0.000000 9 C 3.262335 4.126718 3.524721 0.000000 10 C 2.774082 3.547557 2.831018 1.380026 0.000000 11 H 3.536309 4.235933 4.072892 1.073072 2.129064 12 H 4.117957 5.064819 4.212603 1.074279 2.131145 13 H 3.274476 4.094188 2.961377 2.111720 1.076135 14 C 2.183026 2.585814 2.499403 2.415327 1.382458 15 H 2.581598 2.736391 2.633785 3.381746 2.133224 16 H 2.505381 2.645086 3.169243 2.701868 2.127963 11 12 13 14 15 11 H 0.000000 12 H 1.810631 0.000000 13 H 3.058673 2.434746 0.000000 14 C 2.706634 3.382090 2.114203 0.000000 15 H 3.761526 4.257576 2.439125 1.074214 0.000000 16 H 2.551063 3.758816 3.058740 1.072929 1.810227 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 1.055955 1.216443 -0.252323 2 6 0 1.439661 0.013060 0.303663 3 1 0 0.877342 1.284016 -1.308220 4 1 0 1.327615 2.140335 0.223656 5 1 0 1.804918 0.015294 1.315742 6 6 0 1.072913 -1.197674 -0.254467 7 1 0 1.374032 -2.117536 0.211612 8 1 0 0.897336 -1.263537 -1.310708 9 6 0 -1.082515 1.198109 0.252669 10 6 0 -1.435395 -0.013881 -0.305031 11 1 0 -0.916134 1.272371 1.310159 12 1 0 -1.373246 2.114888 -0.225939 13 1 0 -1.789983 -0.019366 -1.321054 14 6 0 -1.049494 -1.216990 0.256041 15 1 0 -1.329228 -2.142438 -0.212179 16 1 0 -0.879400 -1.278425 1.313619 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5646657 3.6863954 2.3401397 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 228.0037407468 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_frozcoord1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000082 -0.000310 0.002010 Ang= -0.23 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) = -231.615597756 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0021 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 0.000069376 0.001439368 -0.009632378 2 6 -0.001189269 -0.000163451 -0.000296542 3 1 -0.000047297 -0.000165610 -0.000086544 4 1 -0.000044552 0.000045741 0.000527327 5 1 0.000067861 0.000018584 0.000051892 6 6 0.000821281 0.002848406 -0.012018074 7 1 0.000020280 -0.000135655 -0.000018633 8 1 0.000015595 0.000133993 0.000410903 9 6 0.000344209 -0.001370059 0.009385961 10 6 -0.001184026 0.000328745 -0.000250372 11 1 0.000216723 -0.000038055 0.000526290 12 1 -0.000013904 0.000021884 -0.000164346 13 1 0.000085996 -0.000044428 -0.000243069 14 6 0.000697590 -0.002946600 0.012138675 15 1 0.000032660 0.000101541 -0.000109248 16 1 0.000107478 -0.000074403 -0.000221841 ------------------------------------------------------------------- Cartesian Forces: Max 0.012138675 RMS 0.003223726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011387603 RMS 0.001381247 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -7.54D-05 DEPred=-5.79D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 9.24D-02 DXNew= 1.8378D+00 2.7721D-01 Trust test= 1.30D+00 RLast= 9.24D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00638 0.01512 0.02061 0.02322 0.02621 Eigenvalues --- 0.03413 0.03864 0.04779 0.04928 0.05605 Eigenvalues --- 0.05878 0.06343 0.06920 0.07263 0.07551 Eigenvalues --- 0.07984 0.08266 0.09300 0.09664 0.11138 Eigenvalues --- 0.13117 0.13927 0.15367 0.15437 0.15659 Eigenvalues --- 0.20174 0.30146 0.32999 0.34593 0.36534 Eigenvalues --- 0.36541 0.36741 0.36922 0.36947 0.36951 Eigenvalues --- 0.37828 0.42591 0.46682 0.47633 0.61085 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.39228044D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.05050 -1.50250 0.45199 Iteration 1 RMS(Cart)= 0.00521478 RMS(Int)= 0.00005809 Iteration 2 RMS(Cart)= 0.00001872 RMS(Int)= 0.00005511 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005511 Iteration 1 RMS(Cart)= 0.00000814 RMS(Int)= 0.00001073 Iteration 2 RMS(Cart)= 0.00000437 RMS(Int)= 0.00001198 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00001357 Iteration 4 RMS(Cart)= 0.00000136 RMS(Int)= 0.00001465 Iteration 5 RMS(Cart)= 0.00000076 RMS(Int)= 0.00001529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60788 -0.00025 -0.00173 -0.00004 -0.00175 2.60612 R2 2.02773 0.00040 -0.00059 -0.00017 -0.00082 2.02691 R3 2.02997 0.00003 -0.00004 0.00013 0.00009 2.03005 R4 4.15241 -0.00505 0.00000 0.00000 0.00001 4.15243 R5 4.75581 -0.00235 -0.01586 -0.00040 -0.01639 4.73942 R6 2.03330 -0.00002 0.00007 -0.00015 -0.00009 2.03321 R7 2.61295 0.00079 0.00202 0.00063 0.00266 2.61561 R8 4.73745 -0.00207 -0.00946 0.00398 -0.00549 4.73196 R9 4.97354 -0.00065 -0.00094 0.00587 0.00487 4.97842 R10 2.03007 0.00008 0.00018 0.00014 0.00032 2.03039 R11 2.02722 0.00024 0.00093 -0.00042 0.00050 2.02772 R12 4.12532 -0.01139 0.00000 0.00000 0.00000 4.12532 R13 2.60787 -0.00015 -0.00123 -0.00037 -0.00162 2.60625 R14 2.02781 0.00058 -0.00029 -0.00037 -0.00065 2.02717 R15 2.03009 0.00047 0.00002 0.00002 0.00003 2.03012 R16 2.03360 -0.00007 -0.00012 -0.00021 -0.00034 2.03327 R17 2.61247 0.00085 0.00216 0.00077 0.00291 2.61538 R18 2.02997 0.00009 0.00014 0.00022 0.00036 2.03033 R19 2.02754 0.00014 0.00054 -0.00032 0.00021 2.02776 A1 2.09168 -0.00007 0.00123 -0.00078 0.00038 2.09206 A2 2.09572 0.00005 -0.00010 0.00065 0.00055 2.09627 A3 1.74236 -0.00085 -0.00238 -0.00070 -0.00297 1.73939 A4 1.55792 -0.00108 -0.00495 -0.00094 -0.00587 1.55205 A5 2.00860 -0.00027 0.00035 -0.00094 -0.00055 2.00805 A6 2.07043 0.00164 -0.00314 0.00232 -0.00068 2.06976 A7 1.72284 0.00029 0.00414 0.00087 0.00505 1.72789 A8 1.47461 0.00019 0.00498 0.00139 0.00632 1.48093 A9 2.06182 0.00007 -0.00001 0.00019 0.00014 2.06196 A10 2.12607 0.00021 0.00093 0.00072 0.00174 2.12780 A11 2.06183 -0.00026 0.00015 -0.00111 -0.00100 2.06083 A12 1.32592 -0.00127 0.00284 -0.00237 0.00046 1.32638 A13 2.09474 0.00008 -0.00199 0.00014 -0.00186 2.09288 A14 2.08818 -0.00027 0.00073 -0.00113 -0.00040 2.08777 A15 1.74287 0.00037 0.00041 -0.00021 0.00030 1.74317 A16 2.00477 0.00004 -0.00062 0.00036 -0.00023 2.00454 A17 1.73502 -0.00050 -0.00054 0.00041 -0.00018 1.73484 A18 1.64144 0.00044 0.00431 0.00119 0.00548 1.64692 A19 1.73484 -0.00065 0.00237 0.00039 0.00293 1.73777 A20 1.72528 0.00076 0.00274 0.00035 0.00307 1.72835 A21 1.54918 -0.00076 0.00042 0.00041 0.00086 1.55003 A22 2.08288 0.00137 -0.00791 -0.00054 -0.00820 2.07469 A23 2.09287 -0.00031 -0.00023 -0.00078 -0.00103 2.09184 A24 2.09467 -0.00015 0.00025 0.00082 0.00100 2.09567 A25 2.00639 -0.00004 0.00155 -0.00035 0.00125 2.00764 A26 2.06040 0.00019 0.00092 0.00039 0.00131 2.06171 A27 2.12811 -0.00001 -0.00081 0.00057 -0.00019 2.12792 A28 2.06091 -0.00016 0.00087 -0.00101 -0.00014 2.06077 A29 1.74039 0.00057 0.00210 0.00023 0.00240 1.74279 A30 1.73034 -0.00036 0.00143 0.00165 0.00307 1.73341 A31 1.64776 0.00012 -0.00016 0.00040 0.00021 1.64796 A32 2.09458 0.00003 -0.00141 -0.00013 -0.00156 2.09301 A33 2.08763 -0.00021 0.00104 -0.00099 0.00003 2.08766 A34 2.00599 0.00001 -0.00124 0.00009 -0.00110 2.00489 D1 2.92679 -0.00093 0.00465 -0.00037 0.00427 2.93105 D2 -0.49510 -0.00090 0.00909 -0.00141 0.00772 -0.48739 D3 0.24288 -0.00012 0.00090 0.00253 0.00348 0.24636 D4 3.10417 -0.00009 0.00534 0.00149 0.00693 3.11110 D5 -1.60961 0.00007 -0.00252 0.00171 -0.00086 -1.61047 D6 1.25169 0.00010 0.00192 0.00067 0.00259 1.25428 D7 -1.20919 0.00029 -0.00192 0.00153 -0.00037 -1.20956 D8 1.65210 0.00032 0.00252 0.00048 0.00308 1.65519 D9 2.16056 -0.00001 -0.00473 0.00055 -0.00398 2.15658 D10 -1.41690 -0.00071 -0.00129 -0.00181 -0.00297 -1.41987 D11 0.28900 0.00027 0.00378 0.00064 0.00431 0.29332 D12 -0.95714 -0.00023 -0.00338 -0.00006 -0.00346 -0.96060 D13 -3.09710 -0.00011 -0.00511 -0.00114 -0.00630 -3.10340 D14 -3.09968 -0.00012 -0.00393 -0.00080 -0.00470 -3.10438 D15 1.04355 0.00001 -0.00565 -0.00189 -0.00754 1.03601 D16 -3.12388 -0.00028 0.00132 -0.00079 0.00049 -3.12340 D17 0.49643 0.00006 0.00578 0.00059 0.00637 0.50280 D18 -1.25671 -0.00061 0.00022 -0.00037 -0.00020 -1.25690 D19 -0.26259 -0.00020 0.00575 -0.00163 0.00411 -0.25848 D20 -2.92546 0.00014 0.01020 -0.00025 0.00999 -2.91547 D21 1.60459 -0.00053 0.00465 -0.00122 0.00342 1.60801 D22 0.96487 -0.00024 -0.00466 -0.00133 -0.00598 0.95889 D23 3.10790 -0.00015 -0.00509 -0.00090 -0.00595 3.10195 D24 -1.14812 -0.00017 -0.00607 -0.00045 -0.00653 -1.15465 D25 3.11029 -0.00020 -0.00680 -0.00112 -0.00791 3.10237 D26 -1.02986 -0.00010 -0.00723 -0.00068 -0.00789 -1.03775 D27 0.99730 -0.00012 -0.00822 -0.00023 -0.00846 0.98884 D28 -1.14761 -0.00015 -0.00654 -0.00042 -0.00697 -1.15458 D29 0.99543 -0.00005 -0.00697 0.00002 -0.00695 0.98849 D30 3.02259 -0.00007 -0.00796 0.00047 -0.00752 3.01507 D31 -1.60174 -0.00016 -0.00628 -0.00004 -0.00636 -1.60809 D32 1.25819 -0.00013 -0.00197 -0.00041 -0.00236 1.25582 D33 -1.19976 0.00005 -0.00624 -0.00058 -0.00677 -1.20653 D34 1.66016 0.00008 -0.00193 -0.00095 -0.00278 1.65739 D35 2.92667 -0.00098 0.00286 0.00008 0.00290 2.92957 D36 -0.49659 -0.00095 0.00717 -0.00029 0.00689 -0.48970 D37 0.24842 0.00028 -0.00137 0.00091 -0.00041 0.24801 D38 3.10835 0.00030 0.00294 0.00055 0.00358 3.11193 D39 -1.26587 -0.00037 0.00572 0.00104 0.00676 -1.25911 D40 -3.12571 -0.00032 0.00310 -0.00105 0.00204 -3.12368 D41 0.49308 0.00006 0.00711 0.00137 0.00849 0.50157 D42 1.59398 -0.00029 0.01008 0.00089 0.01098 1.60495 D43 -0.26587 -0.00024 0.00745 -0.00120 0.00625 -0.25962 D44 -2.93026 0.00014 0.01146 0.00122 0.01270 -2.91756 Item Value Threshold Converged? Maximum Force 0.000912 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.020680 0.001800 NO RMS Displacement 0.005212 0.001200 NO Predicted change in Energy=-1.414717D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218942 -0.756901 2.121360 2 6 0 0.004953 -1.382993 2.230941 3 1 0 -1.319976 0.272070 2.406788 4 1 0 -2.124747 -1.332641 2.166850 5 1 0 0.038225 -2.453576 2.129104 6 6 0 1.195599 -0.682828 2.141949 7 1 0 2.131390 -1.205647 2.215188 8 1 0 1.229330 0.346506 2.443138 9 6 0 -1.208831 -0.301209 -0.028216 10 6 0 -0.022135 0.396890 -0.108956 11 1 0 -1.242208 -1.333114 -0.319434 12 1 0 -2.145740 0.220261 -0.094378 13 1 0 -0.055125 1.467213 -0.004056 14 6 0 1.205709 -0.231287 0.006157 15 1 0 2.110141 0.346386 -0.045224 16 1 0 1.307185 -1.256303 -0.294619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379101 0.000000 3 H 1.072594 2.127344 0.000000 4 H 1.074258 2.131260 1.811167 0.000000 5 H 2.111690 1.075929 3.057934 2.436466 0.000000 6 C 2.415764 1.384120 2.703717 3.383427 2.115473 7 H 3.381553 2.133878 3.759293 4.258306 2.438458 8 H 2.704641 2.129623 2.550651 3.761078 3.059053 9 C 2.197370 2.783401 2.504045 2.592502 3.292698 10 C 2.781707 2.940040 2.833538 3.548458 3.624598 11 H 2.507995 2.839422 3.164640 2.638273 2.981658 12 H 2.592932 3.550073 2.634464 2.743191 4.106456 13 H 3.289156 3.622499 2.973278 4.103091 4.464490 14 C 3.260258 2.778112 3.520721 4.119892 3.287627 15 H 4.122393 3.550140 4.217059 5.064255 4.106132 16 H 3.530960 2.844347 4.066386 4.224076 2.986328 6 7 8 9 10 6 C 0.000000 7 H 1.074435 0.000000 8 H 1.073024 1.809656 0.000000 9 C 3.261369 4.124069 3.531537 0.000000 10 C 2.777632 3.550696 2.842866 1.379170 0.000000 11 H 3.524795 4.221578 4.069574 1.072730 2.127391 12 H 4.120834 5.065684 4.224456 1.074294 2.130988 13 H 3.285167 4.104884 2.982376 2.111620 1.075958 14 C 2.183025 2.585746 2.504651 2.415796 1.384000 15 H 2.584452 2.742028 2.639654 3.381604 2.133826 16 H 2.505631 2.642160 3.173385 2.704350 2.129462 11 12 13 14 15 11 H 0.000000 12 H 1.811076 0.000000 13 H 3.057853 2.435922 0.000000 14 C 2.704132 3.383225 2.115351 0.000000 15 H 3.759542 4.258033 2.438509 1.074404 0.000000 16 H 2.550671 3.760722 3.059061 1.073043 1.809847 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 1.065366 1.209779 -0.254368 2 6 0 1.438815 0.004971 0.303210 3 1 0 0.882276 1.276282 -1.309125 4 1 0 1.348225 2.132571 0.217304 5 1 0 1.805278 0.005846 1.314807 6 6 0 1.064860 -1.205985 -0.253144 7 1 0 1.359752 -2.125720 0.217533 8 1 0 0.896563 -1.274329 -1.310682 9 6 0 -1.072268 1.204725 0.254486 10 6 0 -1.437901 -0.002294 -0.303660 11 1 0 -0.893857 1.272705 1.310089 12 1 0 -1.360192 2.125555 -0.218038 13 1 0 -1.801483 -0.003470 -1.316326 14 6 0 -1.058539 -1.211032 0.253558 15 1 0 -1.347557 -2.132460 -0.217380 16 1 0 -0.891011 -1.277964 1.311328 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5631671 3.6842422 2.3381454 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 227.9524833233 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_frozcoord1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000137 -0.000358 0.003561 Ang= -0.41 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) = -231.615621555 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0021 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 0.000206575 0.001639949 -0.008930819 2 6 -0.000352205 -0.000070955 0.000099659 3 1 -0.000049332 0.000101180 0.000171265 4 1 0.000000182 0.000014335 0.000111700 5 1 0.000032883 -0.000029403 -0.000060362 6 6 0.000253931 0.002730287 -0.012527777 7 1 -0.000057691 -0.000038902 0.000038905 8 1 -0.000032451 0.000059983 0.000023435 9 6 0.000217855 -0.001596882 0.008672569 10 6 -0.000408161 0.000059494 -0.000151366 11 1 -0.000008616 -0.000099344 0.000072425 12 1 -0.000004952 -0.000034274 -0.000017090 13 1 0.000043018 0.000028106 0.000014585 14 6 0.000210951 -0.002746860 0.012591047 15 1 -0.000046192 0.000035316 -0.000090116 16 1 -0.000005796 -0.000052029 -0.000018058 ------------------------------------------------------------------- Cartesian Forces: Max 0.012591047 RMS 0.003199378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012075521 RMS 0.001426083 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.38D-05 DEPred=-1.41D-05 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 4.67D-02 DXNew= 1.8378D+00 1.3996D-01 Trust test= 1.68D+00 RLast= 4.67D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00623 0.01447 0.02034 0.02340 0.02617 Eigenvalues --- 0.03391 0.03865 0.04181 0.04818 0.05550 Eigenvalues --- 0.05824 0.06364 0.06902 0.07257 0.07517 Eigenvalues --- 0.07974 0.08243 0.09323 0.09665 0.11154 Eigenvalues --- 0.12610 0.13960 0.15349 0.15465 0.15680 Eigenvalues --- 0.20160 0.30191 0.32813 0.34599 0.36533 Eigenvalues --- 0.36559 0.36742 0.36932 0.36948 0.36951 Eigenvalues --- 0.37837 0.42596 0.42933 0.47587 0.59239 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-6.84023254D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22762 -0.34404 0.15099 -0.03458 Iteration 1 RMS(Cart)= 0.00070265 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000329 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60612 -0.00012 -0.00028 -0.00025 -0.00053 2.60559 R2 2.02691 0.00054 -0.00010 0.00046 0.00037 2.02727 R3 2.03005 0.00000 0.00003 -0.00003 0.00000 2.03005 R4 4.15243 -0.00496 0.00000 0.00000 -0.00001 4.15242 R5 4.73942 -0.00196 -0.00188 -0.00070 -0.00258 4.73684 R6 2.03321 0.00004 -0.00002 0.00014 0.00011 2.03333 R7 2.61561 0.00007 0.00051 0.00002 0.00054 2.61614 R8 4.73196 -0.00189 -0.00082 0.00194 0.00111 4.73307 R9 4.97842 -0.00061 -0.00009 0.00234 0.00225 4.98067 R10 2.03039 -0.00003 0.00005 -0.00012 -0.00007 2.03032 R11 2.02772 0.00006 0.00004 0.00017 0.00020 2.02793 R12 4.12532 -0.01208 0.00000 0.00000 0.00000 4.12532 R13 2.60625 -0.00006 -0.00029 -0.00021 -0.00050 2.60575 R14 2.02717 0.00056 -0.00009 0.00026 0.00018 2.02734 R15 2.03012 0.00040 0.00001 -0.00004 -0.00003 2.03009 R16 2.03327 0.00003 -0.00006 0.00013 0.00007 2.03333 R17 2.61538 0.00018 0.00055 0.00015 0.00071 2.61609 R18 2.03033 -0.00002 0.00007 -0.00010 -0.00003 2.03030 R19 2.02776 0.00005 0.00001 0.00015 0.00016 2.02792 A1 2.09206 -0.00007 0.00005 -0.00004 0.00001 2.09206 A2 2.09627 0.00005 0.00011 -0.00022 -0.00011 2.09616 A3 1.73939 -0.00079 -0.00022 -0.00012 -0.00034 1.73905 A4 1.55205 -0.00095 -0.00038 -0.00035 -0.00073 1.55133 A5 2.00805 -0.00025 -0.00021 -0.00022 -0.00043 2.00762 A6 2.06976 0.00161 -0.00022 0.00113 0.00091 2.07066 A7 1.72789 0.00013 0.00077 0.00028 0.00104 1.72893 A8 1.48093 0.00001 0.00078 0.00028 0.00106 1.48199 A9 2.06196 0.00015 0.00004 0.00030 0.00034 2.06230 A10 2.12780 0.00000 0.00033 -0.00056 -0.00024 2.12756 A11 2.06083 -0.00015 -0.00032 0.00014 -0.00018 2.06065 A12 1.32638 -0.00130 0.00027 -0.00108 -0.00081 1.32557 A13 2.09288 0.00002 -0.00029 -0.00036 -0.00065 2.09223 A14 2.08777 -0.00019 -0.00021 0.00011 -0.00011 2.08767 A15 1.74317 0.00057 0.00002 -0.00002 -0.00001 1.74316 A16 2.00454 0.00007 0.00006 0.00022 0.00027 2.00481 A17 1.73484 -0.00049 0.00012 0.00017 0.00029 1.73513 A18 1.64692 0.00012 0.00085 -0.00004 0.00082 1.64774 A19 1.73777 -0.00095 0.00053 0.00023 0.00075 1.73852 A20 1.72835 0.00073 0.00026 0.00005 0.00031 1.72866 A21 1.55003 -0.00104 0.00045 0.00013 0.00058 1.55061 A22 2.07469 0.00155 -0.00093 -0.00056 -0.00150 2.07319 A23 2.09184 -0.00015 -0.00016 0.00009 -0.00006 2.09178 A24 2.09567 -0.00010 0.00016 0.00011 0.00028 2.09594 A25 2.00764 -0.00018 0.00008 -0.00014 -0.00006 2.00758 A26 2.06171 0.00012 0.00021 0.00034 0.00055 2.06226 A27 2.12792 0.00008 0.00008 -0.00045 -0.00037 2.12755 A28 2.06077 -0.00020 -0.00023 0.00006 -0.00017 2.06060 A29 1.74279 0.00066 0.00022 0.00001 0.00022 1.74301 A30 1.73341 -0.00047 0.00063 0.00062 0.00125 1.73466 A31 1.64796 0.00005 0.00024 -0.00023 0.00002 1.64798 A32 2.09301 -0.00001 -0.00027 -0.00037 -0.00064 2.09237 A33 2.08766 -0.00018 -0.00013 0.00010 -0.00004 2.08762 A34 2.00489 0.00006 -0.00009 0.00010 0.00000 2.00489 D1 2.93105 -0.00094 0.00045 -0.00023 0.00022 2.93127 D2 -0.48739 -0.00099 0.00061 -0.00072 -0.00010 -0.48749 D3 0.24636 -0.00023 0.00063 0.00102 0.00164 0.24800 D4 3.11110 -0.00027 0.00079 0.00053 0.00132 3.11242 D5 -1.61047 0.00011 -0.00019 0.00083 0.00064 -1.60982 D6 1.25428 0.00007 -0.00003 0.00035 0.00032 1.25460 D7 -1.20956 0.00033 -0.00005 0.00088 0.00083 -1.20873 D8 1.65519 0.00028 0.00011 0.00039 0.00050 1.65569 D9 2.15658 0.00004 -0.00044 0.00049 0.00004 2.15662 D10 -1.41987 -0.00057 -0.00053 -0.00071 -0.00124 -1.42111 D11 0.29332 0.00017 0.00019 0.00014 0.00034 0.29365 D12 -0.96060 -0.00024 0.00009 -0.00049 -0.00040 -0.96100 D13 -3.10340 -0.00007 -0.00032 -0.00070 -0.00101 -3.10441 D14 -3.10438 -0.00010 -0.00019 -0.00031 -0.00051 -3.10489 D15 1.03601 0.00007 -0.00060 -0.00052 -0.00112 1.03489 D16 -3.12340 -0.00028 -0.00011 -0.00056 -0.00066 -3.12406 D17 0.50280 -0.00006 0.00092 -0.00053 0.00038 0.50318 D18 -1.25690 -0.00050 -0.00005 -0.00050 -0.00055 -1.25746 D19 -0.25848 -0.00028 0.00011 -0.00102 -0.00091 -0.25939 D20 -2.91547 -0.00006 0.00113 -0.00099 0.00014 -2.91533 D21 1.60801 -0.00049 0.00017 -0.00096 -0.00080 1.60721 D22 0.95889 -0.00015 -0.00051 0.00055 0.00004 0.95893 D23 3.10195 -0.00010 -0.00054 0.00036 -0.00018 3.10177 D24 -1.15465 -0.00011 -0.00048 0.00051 0.00003 -1.15462 D25 3.10237 -0.00011 -0.00077 0.00022 -0.00056 3.10181 D26 -1.03775 -0.00006 -0.00080 0.00002 -0.00078 -1.03853 D27 0.98884 -0.00007 -0.00074 0.00017 -0.00057 0.98827 D28 -1.15458 -0.00010 -0.00051 0.00046 -0.00005 -1.15463 D29 0.98849 -0.00005 -0.00053 0.00026 -0.00027 0.98821 D30 3.01507 -0.00006 -0.00048 0.00041 -0.00006 3.01501 D31 -1.60809 -0.00008 -0.00078 0.00006 -0.00072 -1.60881 D32 1.25582 -0.00010 -0.00057 -0.00013 -0.00070 1.25513 D33 -1.20653 0.00016 -0.00071 -0.00011 -0.00082 -1.20735 D34 1.65739 0.00013 -0.00050 -0.00030 -0.00080 1.65658 D35 2.92957 -0.00096 0.00017 0.00044 0.00062 2.93019 D36 -0.48970 -0.00098 0.00038 0.00026 0.00063 -0.48906 D37 0.24801 0.00015 -0.00006 0.00031 0.00025 0.24826 D38 3.11193 0.00013 0.00015 0.00012 0.00026 3.11219 D39 -1.25911 -0.00046 0.00078 0.00014 0.00092 -1.25818 D40 -3.12368 -0.00032 -0.00003 -0.00048 -0.00050 -3.12418 D41 0.50157 -0.00005 0.00117 -0.00009 0.00107 0.50264 D42 1.60495 -0.00043 0.00105 0.00000 0.00105 1.60601 D43 -0.25962 -0.00029 0.00024 -0.00062 -0.00038 -0.25999 D44 -2.91756 -0.00002 0.00144 -0.00024 0.00120 -2.91636 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.002884 0.001800 NO RMS Displacement 0.000703 0.001200 YES Predicted change in Energy=-9.566825D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219010 -0.756975 2.121444 2 6 0 0.004511 -1.383249 2.230628 3 1 0 -1.319878 0.272013 2.407598 4 1 0 -2.124900 -1.332506 2.167848 5 1 0 0.037974 -2.453803 2.127924 6 6 0 1.195372 -0.682849 2.141953 7 1 0 2.130808 -1.206180 2.215540 8 1 0 1.229060 0.346314 2.444111 9 6 0 -1.208463 -0.300990 -0.028065 10 6 0 -0.022197 0.397238 -0.109448 11 1 0 -1.241377 -1.333393 -0.317908 12 1 0 -2.145654 0.219869 -0.094813 13 1 0 -0.054897 1.467702 -0.005522 14 6 0 1.205925 -0.231120 0.006203 15 1 0 2.110038 0.346935 -0.046216 16 1 0 1.307517 -1.256179 -0.294684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378820 0.000000 3 H 1.072788 2.127255 0.000000 4 H 1.074256 2.130940 1.811083 0.000000 5 H 2.111700 1.075990 3.058112 2.436580 0.000000 6 C 2.415607 1.384403 2.703481 3.383331 2.115666 7 H 3.381112 2.133710 3.758879 4.257849 2.438072 8 H 2.704516 2.129902 2.550282 3.760825 3.059300 9 C 2.197366 2.782855 2.504635 2.593437 3.291883 10 C 2.782346 2.940545 2.834639 3.549571 3.624623 11 H 2.506630 2.837210 3.164154 2.638105 2.978952 12 H 2.593200 3.549771 2.635656 2.744073 4.105766 13 H 3.290643 3.623785 2.975399 4.104828 4.465246 14 C 3.260533 2.778285 3.521295 4.120698 3.287268 15 H 4.123096 3.551168 4.217954 5.065303 4.106637 16 H 3.531319 2.844499 4.067051 4.225089 2.985812 6 7 8 9 10 6 C 0.000000 7 H 1.074397 0.000000 8 H 1.073132 1.809871 0.000000 9 C 3.260861 4.123574 3.531596 0.000000 10 C 2.778105 3.551330 2.844100 1.378903 0.000000 11 H 3.523048 4.219736 4.068565 1.072823 2.127190 12 H 4.120737 5.065518 4.225023 1.074280 2.130902 13 H 3.286289 4.106101 2.984419 2.111751 1.075994 14 C 2.183025 2.585986 2.505466 2.415642 1.384374 15 H 2.585566 2.743745 2.641562 3.381210 2.133765 16 H 2.505690 2.642259 3.174136 2.704372 2.129844 11 12 13 14 15 11 H 0.000000 12 H 1.811108 0.000000 13 H 3.058014 2.436457 0.000000 14 C 2.703579 3.383294 2.115610 0.000000 15 H 3.758896 4.257865 2.438179 1.074390 0.000000 16 H 2.550168 3.760725 3.059300 1.073126 1.809903 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 1.067783 1.207831 -0.254404 2 6 0 1.438761 0.002669 0.303364 3 1 0 0.885314 1.274575 -1.309450 4 1 0 1.353188 2.130127 0.216703 5 1 0 1.804579 0.002605 1.315258 6 6 0 1.062629 -1.207769 -0.253355 7 1 0 1.356388 -2.127721 0.217521 8 1 0 0.894996 -1.275688 -1.311135 9 6 0 -1.069844 1.206329 0.254486 10 6 0 -1.438472 0.000471 -0.303540 11 1 0 -0.889693 1.273441 1.309943 12 1 0 -1.356371 2.128037 -0.217143 13 1 0 -1.803145 -0.000238 -1.315853 14 6 0 -1.060743 -1.209296 0.253486 15 1 0 -1.352669 -2.129827 -0.217381 16 1 0 -0.893267 -1.276724 1.311317 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5636492 3.6834611 2.3380052 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 227.9456716006 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_frozcoord1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000033 -0.000042 0.000917 Ang= -0.11 deg. 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) = -231.615622819 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0021 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 0.000043429 0.001805837 -0.008653793 2 6 -0.000075404 -0.000004802 0.000061577 3 1 -0.000009701 -0.000016251 0.000087532 4 1 -0.000019956 0.000007800 0.000002834 5 1 0.000010790 0.000014761 -0.000028397 6 6 0.000154440 0.002689860 -0.012611591 7 1 0.000003430 -0.000001435 0.000022331 8 1 -0.000026265 -0.000017422 -0.000016582 9 6 0.000034349 -0.001745753 0.008530215 10 6 -0.000120363 -0.000016803 -0.000053551 11 1 -0.000017366 -0.000006083 0.000037244 12 1 -0.000013470 -0.000023547 0.000003564 13 1 0.000012325 -0.000011395 0.000017036 14 6 0.000044585 -0.002692646 0.012631708 15 1 -0.000000047 0.000007645 -0.000037347 16 1 -0.000020777 0.000010233 0.000007219 ------------------------------------------------------------------- Cartesian Forces: Max 0.012631708 RMS 0.003185684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012221896 RMS 0.001437436 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -1.26D-06 DEPred=-9.57D-07 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 6.97D-03 DXNew= 1.8378D+00 2.0914D-02 Trust test= 1.32D+00 RLast= 6.97D-03 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00612 0.01445 0.02080 0.02277 0.02643 Eigenvalues --- 0.03311 0.03537 0.03864 0.04811 0.05580 Eigenvalues --- 0.05829 0.06356 0.06869 0.07200 0.07255 Eigenvalues --- 0.07914 0.07983 0.09318 0.09694 0.10985 Eigenvalues --- 0.12238 0.14592 0.15303 0.15408 0.15460 Eigenvalues --- 0.20145 0.30186 0.32823 0.34631 0.36533 Eigenvalues --- 0.36620 0.36741 0.36931 0.36947 0.37042 Eigenvalues --- 0.37874 0.40448 0.42931 0.47639 0.59089 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.42899125D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33426 -0.18331 -0.36994 0.31021 -0.09123 Iteration 1 RMS(Cart)= 0.00041307 RMS(Int)= 0.00001096 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001096 Iteration 1 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60559 0.00005 -0.00010 0.00004 -0.00006 2.60554 R2 2.02727 0.00040 0.00013 -0.00005 0.00009 2.02736 R3 2.03005 0.00001 0.00002 0.00002 0.00004 2.03009 R4 4.15242 -0.00494 0.00000 0.00000 -0.00001 4.15241 R5 4.73684 -0.00190 -0.00001 -0.00067 -0.00066 4.73619 R6 2.03333 -0.00001 0.00001 -0.00003 -0.00002 2.03331 R7 2.61614 -0.00004 0.00018 0.00005 0.00023 2.61637 R8 4.73307 -0.00190 0.00140 0.00007 0.00147 4.73454 R9 4.98067 -0.00060 0.00143 -0.00014 0.00130 4.98197 R10 2.03032 0.00001 -0.00001 0.00001 0.00000 2.03032 R11 2.02793 -0.00002 -0.00004 0.00000 -0.00004 2.02788 R12 4.12532 -0.01222 0.00000 0.00000 0.00000 4.12532 R13 2.60575 0.00007 -0.00017 -0.00003 -0.00019 2.60555 R14 2.02734 0.00045 0.00003 -0.00002 0.00001 2.02735 R15 2.03009 0.00041 -0.00001 0.00001 0.00000 2.03009 R16 2.03333 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R17 2.61609 0.00004 0.00025 0.00002 0.00027 2.61636 R18 2.03030 0.00001 0.00002 -0.00001 0.00001 2.03031 R19 2.02792 -0.00001 -0.00002 0.00000 -0.00002 2.02790 A1 2.09206 -0.00009 -0.00018 -0.00003 -0.00020 2.09186 A2 2.09616 0.00010 0.00006 0.00003 0.00009 2.09625 A3 1.73905 -0.00082 -0.00003 0.00000 -0.00005 1.73900 A4 1.55133 -0.00095 -0.00002 0.00007 0.00005 1.55138 A5 2.00762 -0.00025 -0.00031 0.00001 -0.00030 2.00732 A6 2.07066 0.00159 0.00078 0.00011 0.00086 2.07153 A7 1.72893 0.00009 0.00026 -0.00008 0.00017 1.72911 A8 1.48199 -0.00003 0.00025 -0.00021 0.00004 1.48204 A9 2.06230 0.00011 0.00014 -0.00008 0.00007 2.06237 A10 2.12756 0.00003 0.00000 0.00003 0.00001 2.12757 A11 2.06065 -0.00015 -0.00026 0.00004 -0.00021 2.06044 A12 1.32557 -0.00128 -0.00070 0.00001 -0.00068 1.32489 A13 2.09223 0.00006 -0.00010 0.00009 0.00000 2.09223 A14 2.08767 -0.00020 -0.00026 0.00000 -0.00026 2.08741 A15 1.74316 0.00058 -0.00004 -0.00006 -0.00012 1.74304 A16 2.00481 0.00005 0.00019 -0.00005 0.00014 2.00495 A17 1.73513 -0.00051 0.00020 0.00002 0.00024 1.73537 A18 1.64774 0.00009 0.00022 -0.00006 0.00016 1.64790 A19 1.73852 -0.00103 0.00023 0.00010 0.00029 1.73882 A20 1.72866 0.00073 -0.00003 -0.00006 -0.00009 1.72857 A21 1.55061 -0.00110 0.00029 0.00019 0.00048 1.55109 A22 2.07319 0.00157 -0.00008 -0.00040 -0.00053 2.07265 A23 2.09178 -0.00015 -0.00012 0.00010 -0.00001 2.09177 A24 2.09594 -0.00007 0.00018 0.00005 0.00024 2.09619 A25 2.00758 -0.00019 -0.00016 -0.00001 -0.00018 2.00740 A26 2.06226 0.00006 0.00019 -0.00006 0.00013 2.06239 A27 2.12755 0.00014 0.00002 -0.00001 0.00000 2.12755 A28 2.06060 -0.00020 -0.00028 0.00009 -0.00019 2.06041 A29 1.74301 0.00070 -0.00002 -0.00006 -0.00010 1.74292 A30 1.73466 -0.00054 0.00060 0.00003 0.00063 1.73529 A31 1.64798 0.00005 0.00011 -0.00006 0.00005 1.64803 A32 2.09237 0.00003 -0.00017 0.00004 -0.00013 2.09225 A33 2.08762 -0.00020 -0.00023 0.00002 -0.00020 2.08742 A34 2.00489 0.00006 0.00009 -0.00002 0.00006 2.00495 D1 2.93127 -0.00093 -0.00025 -0.00013 -0.00038 2.93089 D2 -0.48749 -0.00097 -0.00079 -0.00016 -0.00096 -0.48845 D3 0.24800 -0.00027 0.00087 -0.00017 0.00070 0.24869 D4 3.11242 -0.00031 0.00033 -0.00020 0.00012 3.11254 D5 -1.60982 0.00013 0.00056 -0.00008 0.00049 -1.60934 D6 1.25460 0.00009 0.00002 -0.00011 -0.00009 1.25451 D7 -1.20873 0.00032 0.00059 0.00004 0.00062 -1.20811 D8 1.65569 0.00028 0.00005 0.00001 0.00004 1.65573 D9 2.15662 0.00002 0.00039 0.00000 0.00035 2.15697 D10 -1.42111 -0.00053 -0.00059 0.00004 -0.00058 -1.42169 D11 0.29365 0.00016 -0.00010 -0.00016 -0.00024 0.29342 D12 -0.96100 -0.00019 0.00014 0.00024 0.00039 -0.96061 D13 -3.10441 -0.00003 -0.00012 0.00019 0.00008 -3.10434 D14 -3.10489 -0.00008 0.00003 0.00024 0.00026 -3.10463 D15 1.03489 0.00009 -0.00024 0.00018 -0.00006 1.03483 D16 -3.12406 -0.00026 -0.00044 -0.00015 -0.00058 -3.12464 D17 0.50318 -0.00007 -0.00009 -0.00024 -0.00033 0.50285 D18 -1.25746 -0.00047 -0.00026 -0.00013 -0.00037 -1.25783 D19 -0.25939 -0.00026 -0.00092 -0.00020 -0.00111 -0.26050 D20 -2.91533 -0.00007 -0.00058 -0.00028 -0.00086 -2.91620 D21 1.60721 -0.00047 -0.00074 -0.00017 -0.00091 1.60631 D22 0.95893 -0.00019 0.00015 0.00024 0.00038 0.95931 D23 3.10177 -0.00011 0.00015 0.00027 0.00041 3.10219 D24 -1.15462 -0.00013 0.00035 0.00024 0.00060 -1.15402 D25 3.10181 -0.00011 0.00009 0.00032 0.00041 3.10223 D26 -1.03853 -0.00002 0.00010 0.00036 0.00045 -1.03808 D27 0.98827 -0.00005 0.00030 0.00033 0.00063 0.98890 D28 -1.15463 -0.00012 0.00036 0.00026 0.00063 -1.15400 D29 0.98821 -0.00004 0.00037 0.00030 0.00066 0.98888 D30 3.01501 -0.00006 0.00057 0.00027 0.00085 3.01585 D31 -1.60881 -0.00006 0.00010 -0.00015 -0.00003 -1.60884 D32 1.25513 -0.00007 -0.00023 -0.00008 -0.00031 1.25481 D33 -1.20735 0.00015 0.00003 -0.00012 -0.00010 -1.20745 D34 1.65658 0.00014 -0.00030 -0.00006 -0.00038 1.65620 D35 2.93019 -0.00096 0.00001 0.00021 0.00023 2.93041 D36 -0.48906 -0.00097 -0.00032 0.00027 -0.00005 -0.48912 D37 0.24826 0.00012 0.00028 -0.00014 0.00013 0.24839 D38 3.11219 0.00011 -0.00005 -0.00008 -0.00015 3.11205 D39 -1.25818 -0.00049 0.00011 -0.00010 0.00002 -1.25816 D40 -3.12418 -0.00030 -0.00054 -0.00010 -0.00064 -3.12482 D41 0.50264 -0.00006 0.00016 -0.00020 -0.00004 0.50260 D42 1.60601 -0.00046 -0.00016 -0.00006 -0.00021 1.60579 D43 -0.25999 -0.00027 -0.00080 -0.00007 -0.00087 -0.26086 D44 -2.91636 -0.00003 -0.00011 -0.00016 -0.00027 -2.91663 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001851 0.001800 NO RMS Displacement 0.000413 0.001200 YES Predicted change in Energy=-2.512199D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219121 -0.757145 2.121388 2 6 0 0.004466 -1.383231 2.230542 3 1 0 -1.320165 0.271586 2.408577 4 1 0 -2.125000 -1.332739 2.167766 5 1 0 0.038250 -2.453701 2.127163 6 6 0 1.195333 -0.682580 2.142015 7 1 0 2.130838 -1.205715 2.216111 8 1 0 1.228512 0.346601 2.444089 9 6 0 -1.208355 -0.300736 -0.028024 10 6 0 -0.022068 0.397231 -0.109595 11 1 0 -1.241445 -1.333185 -0.317697 12 1 0 -2.145592 0.220051 -0.094687 13 1 0 -0.054422 1.467695 -0.005651 14 6 0 1.206085 -0.231365 0.006156 15 1 0 2.110236 0.346570 -0.047025 16 1 0 1.307278 -1.256511 -0.294535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378790 0.000000 3 H 1.072835 2.127149 0.000000 4 H 1.074280 2.130989 1.810969 0.000000 5 H 2.111710 1.075981 3.058051 2.436772 0.000000 6 C 2.415693 1.384526 2.703557 3.383486 2.115639 7 H 3.381185 2.133818 3.758841 4.258008 2.438095 8 H 2.704311 2.129838 2.550028 3.760662 3.059225 9 C 2.197361 2.782777 2.505410 2.593600 3.291521 10 C 2.782589 2.940576 2.835849 3.549858 3.624160 11 H 2.506283 2.836956 3.164500 2.637839 2.978341 12 H 2.593115 3.549641 2.636346 2.744134 4.105452 13 H 3.291007 3.623783 2.976790 4.105297 4.464844 14 C 3.260716 2.778232 3.522290 4.120887 3.286531 15 H 4.123689 3.551589 4.219390 5.065826 4.106304 16 H 3.531110 2.844185 4.067598 4.224839 2.984680 6 7 8 9 10 6 C 0.000000 7 H 1.074398 0.000000 8 H 1.073110 1.809931 0.000000 9 C 3.260765 4.123753 3.531106 0.000000 10 C 2.778094 3.551527 2.843909 1.378800 0.000000 11 H 3.522975 4.220039 4.068148 1.072826 2.127093 12 H 4.120602 5.065615 4.224450 1.074280 2.130956 13 H 3.286037 4.105936 2.983957 2.111731 1.075985 14 C 2.183026 2.586199 2.505606 2.415678 1.384518 15 H 2.586134 2.744411 2.642552 3.381185 2.133823 16 H 2.505734 2.642759 3.174308 2.704245 2.129841 11 12 13 14 15 11 H 0.000000 12 H 1.811009 0.000000 13 H 3.057993 2.436706 0.000000 14 C 2.703570 3.383443 2.115614 0.000000 15 H 3.758803 4.257975 2.438110 1.074395 0.000000 16 H 2.549981 3.760650 3.059244 1.073117 1.809936 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 1.068742 1.207187 -0.254129 2 6 0 1.438686 0.001664 0.303471 3 1 0 0.887433 1.274268 -1.309402 4 1 0 1.354804 2.129249 0.217091 5 1 0 1.803797 0.000983 1.315612 6 6 0 1.061720 -1.208495 -0.253595 7 1 0 1.355145 -2.128759 0.216879 8 1 0 0.894017 -1.275751 -1.311384 9 6 0 -1.069010 1.207019 0.254211 10 6 0 -1.438554 0.001438 -0.303555 11 1 0 -0.888701 1.274143 1.309644 12 1 0 -1.354718 2.129000 -0.217380 13 1 0 -1.803147 0.000684 -1.315886 14 6 0 -1.061561 -1.208648 0.253632 15 1 0 -1.354777 -2.128975 -0.216843 16 1 0 -0.893987 -1.275832 1.311453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5634683 3.6833850 2.3379450 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 227.9423992236 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_frozcoord1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000025 0.000355 Ang= -0.04 deg. 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) = -231.615623134 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0021 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 0.000034386 0.001836553 -0.008535765 2 6 0.000018796 0.000003890 0.000007255 3 1 -0.000000736 -0.000018967 0.000016556 4 1 0.000002848 -0.000005179 -0.000028501 5 1 -0.000002358 0.000000807 -0.000001796 6 6 0.000057799 0.002657567 -0.012627974 7 1 0.000002555 0.000004323 0.000002822 8 1 -0.000001603 -0.000000483 -0.000002478 9 6 -0.000044481 -0.001803459 0.008520178 10 6 0.000015285 -0.000005203 -0.000008901 11 1 -0.000011006 -0.000004459 0.000030435 12 1 0.000000044 -0.000001403 0.000002390 13 1 -0.000002961 -0.000002487 0.000000019 14 6 -0.000068648 -0.002661461 0.012623270 15 1 0.000003581 -0.000003049 0.000000377 16 1 -0.000003501 0.000003010 0.000002114 ------------------------------------------------------------------- Cartesian Forces: Max 0.012627974 RMS 0.003178874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012261382 RMS 0.001440241 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -3.14D-07 DEPred=-2.51D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 4.27D-03 DXMaxT set to 1.09D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00625 0.01127 0.02003 0.02275 0.02608 Eigenvalues --- 0.03160 0.03427 0.03922 0.04837 0.05321 Eigenvalues --- 0.05883 0.06233 0.06653 0.07242 0.07612 Eigenvalues --- 0.07972 0.08096 0.09340 0.09706 0.10864 Eigenvalues --- 0.12468 0.14741 0.15216 0.15447 0.15546 Eigenvalues --- 0.20161 0.30180 0.33064 0.34669 0.36533 Eigenvalues --- 0.36640 0.36744 0.36941 0.36947 0.37133 Eigenvalues --- 0.38185 0.42180 0.43495 0.47616 0.59437 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.37156447D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21499 -0.23078 0.01099 0.00699 -0.00219 Iteration 1 RMS(Cart)= 0.00018115 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000046 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60554 0.00005 0.00001 0.00000 0.00001 2.60554 R2 2.02736 0.00039 0.00001 -0.00001 0.00000 2.02737 R3 2.03009 0.00000 0.00001 -0.00001 0.00000 2.03009 R4 4.15241 -0.00493 0.00000 0.00000 0.00000 4.15241 R5 4.73619 -0.00188 -0.00006 -0.00041 -0.00046 4.73572 R6 2.03331 0.00000 0.00000 0.00001 0.00000 2.03331 R7 2.61637 -0.00012 0.00002 -0.00002 0.00001 2.61638 R8 4.73454 -0.00193 0.00034 -0.00002 0.00032 4.73486 R9 4.98197 -0.00060 0.00030 -0.00016 0.00014 4.98212 R10 2.03032 0.00000 0.00000 0.00000 0.00000 2.03031 R11 2.02788 0.00000 -0.00001 0.00002 0.00000 2.02788 R12 4.12532 -0.01226 0.00000 0.00000 0.00000 4.12532 R13 2.60555 0.00012 -0.00002 0.00001 -0.00002 2.60554 R14 2.02735 0.00044 0.00000 0.00000 0.00000 2.02735 R15 2.03009 0.00040 0.00000 0.00000 0.00000 2.03009 R16 2.03332 0.00000 0.00000 0.00000 0.00000 2.03331 R17 2.61636 -0.00004 0.00003 -0.00001 0.00002 2.61638 R18 2.03031 0.00000 0.00000 0.00000 0.00000 2.03031 R19 2.02790 0.00000 -0.00001 0.00000 -0.00001 2.02789 A1 2.09186 -0.00008 -0.00005 0.00003 -0.00001 2.09185 A2 2.09625 0.00008 0.00002 -0.00004 -0.00002 2.09623 A3 1.73900 -0.00081 -0.00001 0.00003 0.00002 1.73902 A4 1.55138 -0.00095 0.00002 0.00008 0.00009 1.55147 A5 2.00732 -0.00023 -0.00005 0.00004 -0.00001 2.00731 A6 2.07153 0.00157 0.00019 0.00003 0.00022 2.07174 A7 1.72911 0.00008 0.00000 -0.00009 -0.00009 1.72902 A8 1.48204 -0.00003 -0.00002 -0.00020 -0.00022 1.48181 A9 2.06237 0.00010 0.00001 -0.00001 0.00000 2.06237 A10 2.12757 0.00002 0.00000 0.00000 -0.00001 2.12756 A11 2.06044 -0.00012 -0.00003 0.00001 -0.00002 2.06042 A12 1.32489 -0.00127 -0.00016 0.00007 -0.00009 1.32480 A13 2.09223 0.00005 0.00002 0.00001 0.00003 2.09225 A14 2.08741 -0.00018 -0.00005 0.00001 -0.00004 2.08737 A15 1.74304 0.00059 -0.00003 -0.00002 -0.00004 1.74300 A16 2.00495 0.00004 0.00002 -0.00001 0.00001 2.00496 A17 1.73537 -0.00052 0.00004 0.00000 0.00004 1.73541 A18 1.64790 0.00008 0.00000 0.00002 0.00002 1.64792 A19 1.73882 -0.00105 0.00003 0.00007 0.00011 1.73892 A20 1.72857 0.00074 -0.00002 0.00000 -0.00003 1.72854 A21 1.55109 -0.00112 0.00007 0.00015 0.00022 1.55131 A22 2.07265 0.00158 -0.00007 -0.00024 -0.00032 2.07234 A23 2.09177 -0.00015 0.00000 0.00005 0.00005 2.09182 A24 2.09619 -0.00008 0.00005 -0.00001 0.00004 2.09623 A25 2.00740 -0.00018 -0.00004 0.00002 -0.00002 2.00738 A26 2.06239 0.00005 0.00001 -0.00002 0.00000 2.06238 A27 2.12755 0.00013 0.00000 0.00000 0.00000 2.12755 A28 2.06041 -0.00017 -0.00003 0.00002 -0.00001 2.06040 A29 1.74292 0.00072 -0.00003 -0.00001 -0.00004 1.74288 A30 1.73529 -0.00057 0.00010 -0.00001 0.00008 1.73538 A31 1.64803 0.00005 0.00000 0.00000 0.00000 1.64803 A32 2.09225 0.00004 -0.00001 0.00003 0.00002 2.09227 A33 2.08742 -0.00019 -0.00004 -0.00001 -0.00005 2.08737 A34 2.00495 0.00005 0.00002 0.00000 0.00001 2.00496 D1 2.93089 -0.00091 -0.00010 -0.00009 -0.00018 2.93071 D2 -0.48845 -0.00095 -0.00021 -0.00009 -0.00031 -0.48876 D3 0.24869 -0.00029 0.00011 -0.00018 -0.00006 0.24863 D4 3.11254 -0.00032 -0.00001 -0.00019 -0.00019 3.11234 D5 -1.60934 0.00013 0.00011 -0.00007 0.00004 -1.60930 D6 1.25451 0.00009 -0.00001 -0.00008 -0.00009 1.25442 D7 -1.20811 0.00032 0.00013 0.00001 0.00014 -1.20797 D8 1.65573 0.00028 0.00001 0.00000 0.00001 1.65574 D9 2.15697 0.00001 0.00009 -0.00001 0.00008 2.15705 D10 -1.42169 -0.00051 -0.00009 0.00006 -0.00004 -1.42173 D11 0.29342 0.00016 -0.00005 -0.00016 -0.00020 0.29321 D12 -0.96061 -0.00021 0.00007 0.00017 0.00024 -0.96037 D13 -3.10434 -0.00003 0.00002 0.00015 0.00017 -3.10416 D14 -3.10463 -0.00007 0.00005 0.00024 0.00029 -3.10434 D15 1.03483 0.00011 0.00000 0.00022 0.00022 1.03505 D16 -3.12464 -0.00025 -0.00011 -0.00006 -0.00017 -3.12481 D17 0.50285 -0.00005 -0.00010 -0.00006 -0.00016 0.50269 D18 -1.25783 -0.00046 -0.00007 -0.00007 -0.00014 -1.25797 D19 -0.26050 -0.00025 -0.00022 -0.00007 -0.00029 -0.26080 D20 -2.91620 -0.00005 -0.00021 -0.00007 -0.00028 -2.91648 D21 1.60631 -0.00046 -0.00018 -0.00008 -0.00026 1.60604 D22 0.95931 -0.00018 0.00008 0.00015 0.00023 0.95954 D23 3.10219 -0.00009 0.00009 0.00017 0.00027 3.10246 D24 -1.15402 -0.00013 0.00013 0.00017 0.00029 -1.15373 D25 3.10223 -0.00010 0.00010 0.00015 0.00026 3.10249 D26 -1.03808 -0.00002 0.00012 0.00018 0.00030 -1.03778 D27 0.98890 -0.00005 0.00015 0.00017 0.00032 0.98922 D28 -1.15400 -0.00012 0.00013 0.00015 0.00028 -1.15372 D29 0.98888 -0.00004 0.00015 0.00017 0.00032 0.98920 D30 3.01585 -0.00008 0.00018 0.00016 0.00034 3.01620 D31 -1.60884 -0.00006 0.00002 -0.00013 -0.00010 -1.60895 D32 1.25481 -0.00007 -0.00003 -0.00013 -0.00016 1.25465 D33 -1.20745 0.00015 0.00000 -0.00009 -0.00009 -1.20754 D34 1.65620 0.00014 -0.00005 -0.00009 -0.00015 1.65606 D35 2.93041 -0.00095 0.00004 0.00008 0.00013 2.93054 D36 -0.48912 -0.00096 -0.00002 0.00008 0.00007 -0.48905 D37 0.24839 0.00012 0.00003 -0.00008 -0.00005 0.24834 D38 3.11205 0.00011 -0.00003 -0.00008 -0.00011 3.11194 D39 -1.25816 -0.00049 -0.00002 0.00000 -0.00002 -1.25819 D40 -3.12482 -0.00028 -0.00012 0.00002 -0.00010 -3.12492 D41 0.50260 -0.00005 -0.00005 -0.00001 -0.00006 0.50254 D42 1.60579 -0.00046 -0.00007 0.00000 -0.00008 1.60572 D43 -0.26086 -0.00025 -0.00017 0.00001 -0.00016 -0.26102 D44 -2.91663 -0.00002 -0.00010 -0.00001 -0.00012 -2.91675 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000521 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-1.163432D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3788 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0728 -DE/DX = 0.0004 ! ! R3 R(1,4) 1.0743 -DE/DX = 0.0 ! ! R4 R(1,9) 2.1974 -DE/DX = -0.0049 ! ! R5 R(1,11) 2.5063 -DE/DX = -0.0019 ! ! R6 R(2,5) 1.076 -DE/DX = 0.0 ! ! R7 R(2,6) 1.3845 -DE/DX = -0.0001 ! ! R8 R(3,9) 2.5054 -DE/DX = -0.0019 ! ! R9 R(3,12) 2.6363 -DE/DX = -0.0006 ! ! R10 R(6,7) 1.0744 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0731 -DE/DX = 0.0 ! ! R12 R(6,14) 2.183 -DE/DX = -0.0123 ! ! R13 R(9,10) 1.3788 -DE/DX = 0.0001 ! ! R14 R(9,11) 1.0728 -DE/DX = 0.0004 ! ! R15 R(9,12) 1.0743 -DE/DX = 0.0004 ! ! R16 R(10,13) 1.076 -DE/DX = 0.0 ! ! R17 R(10,14) 1.3845 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0744 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0731 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.855 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 120.1066 -DE/DX = 0.0001 ! ! A3 A(2,1,9) 99.6371 -DE/DX = -0.0008 ! ! A4 A(2,1,11) 88.8874 -DE/DX = -0.0009 ! ! A5 A(3,1,4) 115.011 -DE/DX = -0.0002 ! ! A6 A(3,1,11) 118.6897 -DE/DX = 0.0016 ! ! A7 A(4,1,9) 99.0705 -DE/DX = 0.0001 ! ! A8 A(4,1,11) 84.9144 -DE/DX = 0.0 ! ! A9 A(1,2,5) 118.1652 -DE/DX = 0.0001 ! ! A10 A(1,2,6) 121.9009 -DE/DX = 0.0 ! ! A11 A(5,2,6) 118.0548 -DE/DX = -0.0001 ! ! A12 A(1,3,12) 75.9106 -DE/DX = -0.0013 ! ! A13 A(2,6,7) 119.8757 -DE/DX = 0.0001 ! ! A14 A(2,6,8) 119.5997 -DE/DX = -0.0002 ! ! A15 A(2,6,14) 99.8689 -DE/DX = 0.0006 ! ! A16 A(7,6,8) 114.8751 -DE/DX = 0.0 ! ! A17 A(7,6,14) 99.4291 -DE/DX = -0.0005 ! ! A18 A(8,6,14) 94.4178 -DE/DX = 0.0001 ! ! A19 A(1,9,10) 99.6268 -DE/DX = -0.0011 ! ! A20 A(1,9,12) 99.0396 -DE/DX = 0.0007 ! ! A21 A(3,9,10) 88.871 -DE/DX = -0.0011 ! ! A22 A(3,9,11) 118.7543 -DE/DX = 0.0016 ! ! A23 A(10,9,11) 119.8496 -DE/DX = -0.0002 ! ! A24 A(10,9,12) 120.1026 -DE/DX = -0.0001 ! ! A25 A(11,9,12) 115.0158 -DE/DX = -0.0002 ! ! A26 A(9,10,13) 118.1661 -DE/DX = 0.0 ! ! A27 A(9,10,14) 121.8995 -DE/DX = 0.0001 ! ! A28 A(13,10,14) 118.0528 -DE/DX = -0.0002 ! ! A29 A(6,14,10) 99.8617 -DE/DX = 0.0007 ! ! A30 A(6,14,15) 99.425 -DE/DX = -0.0006 ! ! A31 A(6,14,16) 94.4254 -DE/DX = 0.0 ! ! A32 A(10,14,15) 119.877 -DE/DX = 0.0 ! ! A33 A(10,14,16) 119.6002 -DE/DX = -0.0002 ! ! A34 A(15,14,16) 114.8752 -DE/DX = 0.0001 ! ! D1 D(3,1,2,5) 167.9277 -DE/DX = -0.0009 ! ! D2 D(3,1,2,6) -27.9863 -DE/DX = -0.0009 ! ! D3 D(4,1,2,5) 14.2492 -DE/DX = -0.0003 ! ! D4 D(4,1,2,6) 178.3352 -DE/DX = -0.0003 ! ! D5 D(9,1,2,5) -92.2082 -DE/DX = 0.0001 ! ! D6 D(9,1,2,6) 71.8778 -DE/DX = 0.0001 ! ! D7 D(11,1,2,5) -69.2195 -DE/DX = 0.0003 ! ! D8 D(11,1,2,6) 94.8665 -DE/DX = 0.0003 ! ! D9 D(2,1,3,12) 123.5851 -DE/DX = 0.0 ! ! D10 D(4,1,3,12) -81.4568 -DE/DX = -0.0005 ! ! D11 D(11,1,3,12) 16.8115 -DE/DX = 0.0002 ! ! D12 D(2,1,9,10) -55.039 -DE/DX = -0.0002 ! ! D13 D(2,1,9,12) -177.8654 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -177.8821 -DE/DX = -0.0001 ! ! D15 D(4,1,9,12) 59.2914 -DE/DX = 0.0001 ! ! D16 D(1,2,6,7) -179.0286 -DE/DX = -0.0002 ! ! D17 D(1,2,6,8) 28.8114 -DE/DX = -0.0001 ! ! D18 D(1,2,6,14) -72.0682 -DE/DX = -0.0005 ! ! D19 D(5,2,6,7) -14.9258 -DE/DX = -0.0002 ! ! D20 D(5,2,6,8) -167.0858 -DE/DX = -0.0001 ! ! D21 D(5,2,6,14) 92.0346 -DE/DX = -0.0005 ! ! D22 D(2,6,14,10) 54.9643 -DE/DX = -0.0002 ! ! D23 D(2,6,14,15) 177.7424 -DE/DX = -0.0001 ! ! D24 D(2,6,14,16) -66.1205 -DE/DX = -0.0001 ! ! D25 D(7,6,14,10) 177.7445 -DE/DX = -0.0001 ! ! D26 D(7,6,14,15) -59.4775 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.6597 -DE/DX = 0.0 ! ! D28 D(8,6,14,10) -66.1195 -DE/DX = -0.0001 ! ! D29 D(8,6,14,15) 56.6586 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 172.7958 -DE/DX = -0.0001 ! ! D31 D(1,9,10,13) -92.18 -DE/DX = -0.0001 ! ! D32 D(1,9,10,14) 71.8954 -DE/DX = -0.0001 ! ! D33 D(3,9,10,13) -69.182 -DE/DX = 0.0001 ! ! D34 D(3,9,10,14) 94.8933 -DE/DX = 0.0001 ! ! D35 D(11,9,10,13) 167.9003 -DE/DX = -0.001 ! ! D36 D(11,9,10,14) -28.0243 -DE/DX = -0.001 ! ! D37 D(12,9,10,13) 14.2319 -DE/DX = 0.0001 ! ! D38 D(12,9,10,14) 178.3073 -DE/DX = 0.0001 ! ! D39 D(9,10,14,6) -72.0875 -DE/DX = -0.0005 ! ! D40 D(9,10,14,15) -179.0388 -DE/DX = -0.0003 ! ! D41 D(9,10,14,16) 28.7969 -DE/DX = -0.0001 ! ! D42 D(13,10,14,6) 92.0051 -DE/DX = -0.0005 ! ! D43 D(13,10,14,15) -14.9462 -DE/DX = -0.0003 ! ! D44 D(13,10,14,16) -167.1105 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219121 -0.757145 2.121388 2 6 0 0.004466 -1.383231 2.230542 3 1 0 -1.320165 0.271586 2.408577 4 1 0 -2.125000 -1.332739 2.167766 5 1 0 0.038250 -2.453701 2.127163 6 6 0 1.195333 -0.682580 2.142015 7 1 0 2.130838 -1.205715 2.216111 8 1 0 1.228512 0.346601 2.444089 9 6 0 -1.208355 -0.300736 -0.028024 10 6 0 -0.022068 0.397231 -0.109595 11 1 0 -1.241445 -1.333185 -0.317697 12 1 0 -2.145592 0.220051 -0.094687 13 1 0 -0.054422 1.467695 -0.005651 14 6 0 1.206085 -0.231365 0.006156 15 1 0 2.110236 0.346570 -0.047025 16 1 0 1.307278 -1.256511 -0.294535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378790 0.000000 3 H 1.072835 2.127149 0.000000 4 H 1.074280 2.130989 1.810969 0.000000 5 H 2.111710 1.075981 3.058051 2.436772 0.000000 6 C 2.415693 1.384526 2.703557 3.383486 2.115639 7 H 3.381185 2.133818 3.758841 4.258008 2.438095 8 H 2.704311 2.129838 2.550028 3.760662 3.059225 9 C 2.197361 2.782777 2.505410 2.593600 3.291521 10 C 2.782589 2.940576 2.835849 3.549858 3.624160 11 H 2.506283 2.836956 3.164500 2.637839 2.978341 12 H 2.593115 3.549641 2.636346 2.744134 4.105452 13 H 3.291007 3.623783 2.976790 4.105297 4.464844 14 C 3.260716 2.778232 3.522290 4.120887 3.286531 15 H 4.123689 3.551589 4.219390 5.065826 4.106304 16 H 3.531110 2.844185 4.067598 4.224839 2.984680 6 7 8 9 10 6 C 0.000000 7 H 1.074398 0.000000 8 H 1.073110 1.809931 0.000000 9 C 3.260765 4.123753 3.531106 0.000000 10 C 2.778094 3.551527 2.843909 1.378800 0.000000 11 H 3.522975 4.220039 4.068148 1.072826 2.127093 12 H 4.120602 5.065615 4.224450 1.074280 2.130956 13 H 3.286037 4.105936 2.983957 2.111731 1.075985 14 C 2.183026 2.586199 2.505606 2.415678 1.384518 15 H 2.586134 2.744411 2.642552 3.381185 2.133823 16 H 2.505734 2.642759 3.174308 2.704245 2.129841 11 12 13 14 15 11 H 0.000000 12 H 1.811009 0.000000 13 H 3.057993 2.436706 0.000000 14 C 2.703570 3.383443 2.115614 0.000000 15 H 3.758803 4.257975 2.438110 1.074395 0.000000 16 H 2.549981 3.760650 3.059244 1.073117 1.809936 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 1.068742 1.207187 -0.254129 2 6 0 1.438686 0.001664 0.303471 3 1 0 0.887433 1.274268 -1.309402 4 1 0 1.354804 2.129249 0.217091 5 1 0 1.803797 0.000983 1.315612 6 6 0 1.061720 -1.208495 -0.253595 7 1 0 1.355145 -2.128759 0.216879 8 1 0 0.894017 -1.275751 -1.311384 9 6 0 -1.069010 1.207019 0.254211 10 6 0 -1.438554 0.001438 -0.303555 11 1 0 -0.888701 1.274143 1.309644 12 1 0 -1.354718 2.129000 -0.217380 13 1 0 -1.803147 0.000684 -1.315886 14 6 0 -1.061561 -1.208648 0.253632 15 1 0 -1.354777 -2.128975 -0.216843 16 1 0 -0.893987 -1.275832 1.311453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5634683 3.6833850 2.3379450 ********************************************************************** 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 -- -11.17082 -11.17006 -11.16955 -11.16893 -11.15274 Alpha occ. eigenvalues -- -11.15272 -1.09008 -1.03911 -0.94075 -0.87906 Alpha occ. eigenvalues -- -0.75839 -0.74721 -0.65320 -0.63663 -0.60348 Alpha occ. eigenvalues -- -0.57851 -0.52957 -0.51204 -0.50435 -0.49660 Alpha occ. eigenvalues -- -0.47987 -0.30239 -0.30165 Alpha virt. eigenvalues -- 0.16046 0.16775 0.28172 0.28804 0.31295 Alpha virt. eigenvalues -- 0.32066 0.32730 0.32989 0.37708 0.38166 Alpha virt. eigenvalues -- 0.38731 0.38755 0.41753 0.53910 0.53996 Alpha virt. eigenvalues -- 0.58195 0.58573 0.87591 0.88063 0.88627 Alpha virt. eigenvalues -- 0.93227 0.98162 0.99555 1.06320 1.07178 Alpha virt. eigenvalues -- 1.07214 1.08410 1.11790 1.13184 1.18454 Alpha virt. eigenvalues -- 1.24427 1.29972 1.30293 1.31640 1.33846 Alpha virt. eigenvalues -- 1.34721 1.38126 1.40407 1.41143 1.43308 Alpha virt. eigenvalues -- 1.46197 1.50926 1.60821 1.64950 1.65501 Alpha virt. eigenvalues -- 1.75865 1.86776 1.97416 2.23743 2.26338 Alpha virt. eigenvalues -- 2.66831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.307289 0.445930 0.397483 0.389840 -0.041090 -0.106348 2 C 0.445930 5.274178 -0.051663 -0.046166 0.405981 0.436470 3 H 0.397483 -0.051663 0.469343 -0.023611 0.002203 0.000552 4 H 0.389840 -0.046166 -0.023611 0.470565 -0.002151 0.003069 5 H -0.041090 0.405981 0.002203 -0.002151 0.464418 -0.040833 6 C -0.106348 0.436470 0.000552 0.003069 -0.040833 5.306953 7 H 0.003093 -0.045900 -0.000017 -0.000058 -0.002150 0.389392 8 H 0.000618 -0.051526 0.001814 -0.000018 0.002194 0.396736 9 C 0.089709 -0.036721 -0.012075 -0.006414 0.000113 -0.016969 10 C -0.036751 -0.039137 -0.003944 0.000524 0.000026 -0.037674 11 H -0.012035 -0.003932 0.000540 -0.000265 0.000274 0.000329 12 H -0.006430 0.000525 -0.000266 -0.000062 -0.000008 0.000124 13 H 0.000116 0.000026 0.000275 -0.000008 0.000003 0.000155 14 C -0.016963 -0.037652 0.000330 0.000124 0.000157 0.103126 15 H 0.000129 0.000545 -0.000006 0.000000 -0.000008 -0.007115 16 H 0.000332 -0.003790 0.000002 -0.000005 0.000268 -0.012471 7 8 9 10 11 12 1 C 0.003093 0.000618 0.089709 -0.036751 -0.012035 -0.006430 2 C -0.045900 -0.051526 -0.036721 -0.039137 -0.003932 0.000525 3 H -0.000017 0.001814 -0.012075 -0.003944 0.000540 -0.000266 4 H -0.000058 -0.000018 -0.006414 0.000524 -0.000265 -0.000062 5 H -0.002150 0.002194 0.000113 0.000026 0.000274 -0.000008 6 C 0.389392 0.396736 -0.016969 -0.037674 0.000329 0.000124 7 H 0.471467 -0.023683 0.000129 0.000545 -0.000006 0.000000 8 H -0.023683 0.470537 0.000331 -0.003796 0.000002 -0.000005 9 C 0.000129 0.000331 5.307328 0.445932 0.397478 0.389835 10 C 0.000545 -0.003796 0.445932 5.274254 -0.051666 -0.046177 11 H -0.000006 0.000002 0.397478 -0.051666 0.469318 -0.023606 12 H 0.000000 -0.000005 0.389835 -0.046177 -0.023606 0.470585 13 H -0.000008 0.000269 -0.041089 0.405982 0.002204 -0.002152 14 C -0.007106 -0.012477 -0.106366 0.436469 0.000548 0.003070 15 H -0.000046 -0.000252 0.003093 -0.045898 -0.000017 -0.000058 16 H -0.000252 0.000545 0.000620 -0.051524 0.001815 -0.000018 13 14 15 16 1 C 0.000116 -0.016963 0.000129 0.000332 2 C 0.000026 -0.037652 0.000545 -0.003790 3 H 0.000275 0.000330 -0.000006 0.000002 4 H -0.000008 0.000124 0.000000 -0.000005 5 H 0.000003 0.000157 -0.000008 0.000268 6 C 0.000155 0.103126 -0.007115 -0.012471 7 H -0.000008 -0.007106 -0.000046 -0.000252 8 H 0.000269 -0.012477 -0.000252 0.000545 9 C -0.041089 -0.106366 0.003093 0.000620 10 C 0.405982 0.436469 -0.045898 -0.051524 11 H 0.002204 0.000548 -0.000017 0.001815 12 H -0.002152 0.003070 -0.000058 -0.000018 13 H 0.464437 -0.040843 -0.002150 0.002194 14 C -0.040843 5.306937 0.389390 0.396727 15 H -0.002150 0.389390 0.471464 -0.023681 16 H 0.002194 0.396727 -0.023681 0.470531 Mulliken charges: 1 1 C -0.414921 2 C -0.247168 3 H 0.219038 4 H 0.214635 5 H 0.210602 6 C -0.415496 7 H 0.214601 8 H 0.218712 9 C -0.414933 10 C -0.247166 11 H 0.219021 12 H 0.214643 13 H 0.210587 14 C -0.415471 15 H 0.214609 16 H 0.218708 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018752 2 C -0.036567 6 C 0.017817 9 C 0.018731 10 C -0.036579 14 C 0.017846 Electronic spatial extent (au): = 593.2028 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0027 Z= 0.0000 Tot= 0.0027 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9973 YY= -35.6233 ZZ= -36.6228 XY= -0.0003 XZ= 1.9122 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2495 YY= 3.1245 ZZ= 2.1250 XY= -0.0003 XZ= 1.9122 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0055 YYY= 0.1342 ZZZ= 0.0005 XYY= 0.0008 XXY= -0.1266 XXZ= 0.0054 XZZ= -0.0031 YZZ= 0.0094 YYZ= -0.0010 XYZ= 0.0290 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -439.7182 YYYY= -307.7641 ZZZZ= -87.0640 XXXY= -0.0002 XXXZ= 13.5505 YYYX= 0.0035 YYYZ= -0.0018 ZZZX= 2.6019 ZZZY= 0.0011 XXYY= -116.1219 XXZZ= -78.4440 YYZZ= -68.7642 XXYZ= 0.0027 YYXZ= 4.1236 ZZXY= -0.0032 N-N= 2.279423992236D+02 E-N=-9.941618490834D+02 KE= 2.311212388191D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP64|FOpt|RHF|3-21G|C6H10|AMS111|26-Nov-20 13|0||# opt=modredundant hf/3-21g geom=connectivity||Chair TS FrozCoor d1||0,1|C,-1.2191209068,-0.757144522,2.1213875333|C,0.004465827,-1.383 2306599,2.2305420081|H,-1.3201650165,0.2715862467,2.4085774989|H,-2.12 49999642,-1.3327387491,2.1677659726|H,0.0382503798,-2.4537008937,2.127 1629349|C,1.195332573,-0.6825804729,2.1420148441|H,2.130838303,-1.2057 14707,2.2161108175|H,1.2285123051,0.3466011077,2.4440889496|C,-1.20835 48905,-0.3007358395,-0.0280239497|C,-0.0220676293,0.3972308398,-0.1095 952374|H,-1.2414451481,-1.3331845074,-0.3176970363|H,-2.1455922258,0.2 200508175,-0.0946872618|H,-0.0544223098,1.4676948398,-0.0056512723|C,1 .2060848382,-0.2313648352,0.0061563062|H,2.1102358059,0.3465695264,-0. 0470246087|H,1.3072780889,-1.2565105814,-0.2945348492||Version=EM64W-G 09RevD.01|State=1-A|HF=-231.6156231|RMSD=5.344e-009|RMSF=3.179e-003|Di pole=-0.0010554,-0.0000174,-0.0000349|Quadrupole=2.3224582,1.6747058,- 3.997164,0.0052931,0.0348426,1.2224741|PG=C01 [X(C6H10)]||@ LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 5 minutes 24.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 14:14:33 2013.