Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7224. 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 01-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\a)\coperearrange2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=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=1,75=-5/1,2,3; 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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.28845 4.41225 1.19253 H -4.2081 4.08861 1.63343 H -2.91067 5.39141 1.4009 C -2.60214 3.58199 0.3702 H -1.68248 3.90563 -0.0707 C -3.14586 2.17273 0.0703 H -2.83674 1.8721 -0.90897 H -4.21468 2.18501 0.11886 C -2.59616 1.17845 1.10995 H -1.52733 1.16617 1.06139 H -2.97394 0.19929 0.90158 C -3.04106 1.61113 2.51936 H -3.965 2.13432 2.65167 C -2.26236 1.32924 3.59209 H -1.33842 0.80604 3.45978 H -2.57148 1.62986 4.57136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 150.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -30.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 180.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 180.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.288447 4.412248 1.192528 2 1 0 -4.208103 4.088611 1.633428 3 1 0 -2.910669 5.391414 1.400898 4 6 0 -2.602138 3.581993 0.370200 5 1 0 -1.682483 3.905631 -0.070701 6 6 0 -3.145856 2.172726 0.070305 7 1 0 -2.836738 1.872101 -0.908966 8 1 0 -4.214683 2.185011 0.118858 9 6 0 -2.596160 1.178453 1.109947 10 1 0 -1.527332 1.166168 1.061393 11 1 0 -2.973938 0.199287 0.901578 12 6 0 -3.041058 1.611128 2.519364 13 1 0 -3.964998 2.134322 2.651666 14 6 0 -2.262360 1.329236 3.592086 15 1 0 -1.338420 0.806043 3.459785 16 1 0 -2.571477 1.629861 4.571357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.327561 3.641061 4.210284 2.148263 2.483995 8 H 2.640315 2.432624 3.691219 2.148263 3.067328 9 C 3.308098 3.367702 4.234691 2.514809 3.109057 10 H 3.695370 4.006798 4.458877 2.732978 2.968226 11 H 4.234691 4.145553 5.216465 3.444314 4.043534 12 C 3.109335 2.878333 3.944430 2.948875 3.717379 13 H 2.788503 2.217015 3.644815 3.026256 3.969722 14 C 4.039270 3.903384 4.660783 3.946000 4.515538 15 H 4.684845 4.727147 5.266555 4.341476 4.710643 16 H 4.435336 4.165984 4.931140 4.632653 5.245774 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 2.468846 2.468846 1.070000 1.747303 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 H 2.708485 3.744306 2.545589 2.272510 3.067328 14 C 3.727598 4.569911 4.075197 2.509019 2.640315 15 H 4.077159 4.739981 4.619116 2.691159 2.432624 16 H 4.569911 5.492083 4.778395 3.490808 3.691218 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096368 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 1.070000 1.853294 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 -1.675185 -1.280461 -0.127809 2 1 0 -1.282145 -1.417007 -1.113596 3 1 0 -2.140863 -2.098748 0.380570 4 6 0 -1.583187 -0.071124 0.476846 5 1 0 -1.976229 0.065422 1.462632 6 6 0 -0.912958 1.106598 -0.254840 7 1 0 -1.354449 2.025725 0.069493 8 1 0 -1.052368 0.996762 -1.310018 9 6 0 0.593333 1.119545 0.065345 10 1 0 0.732743 1.229380 1.120524 11 1 0 1.059012 1.937832 -0.443034 12 6 0 1.228749 -0.203311 -0.401451 13 1 0 0.820529 -0.725894 -1.241191 14 6 0 2.304944 -0.705550 0.251333 15 1 0 2.713164 -0.182968 1.091073 16 1 0 2.746434 -1.624678 -0.072999 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4918148 2.4493263 1.8963644 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 220.6375363019 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= 9.34D-03 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723315. 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) = -231.677983199 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0024 ********************************************************************** 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 -- -11.17572 -11.17414 -11.16591 -11.16542 -11.15936 Alpha occ. eigenvalues -- -11.15396 -1.09596 -1.03320 -0.97084 -0.85874 Alpha occ. eigenvalues -- -0.76222 -0.75640 -0.64719 -0.62632 -0.61406 Alpha occ. eigenvalues -- -0.58244 -0.55778 -0.52309 -0.49941 -0.48141 Alpha occ. eigenvalues -- -0.46228 -0.35665 -0.34128 Alpha virt. eigenvalues -- 0.17660 0.18958 0.27357 0.28824 0.30848 Alpha virt. eigenvalues -- 0.31509 0.35220 0.36452 0.36989 0.37072 Alpha virt. eigenvalues -- 0.38665 0.41137 0.44811 0.48207 0.52811 Alpha virt. eigenvalues -- 0.56663 0.58010 0.85249 0.92596 0.94354 Alpha virt. eigenvalues -- 0.95060 0.97823 1.00938 1.02999 1.03291 Alpha virt. eigenvalues -- 1.06108 1.08550 1.09540 1.10695 1.16657 Alpha virt. eigenvalues -- 1.19306 1.24821 1.29382 1.32601 1.34394 Alpha virt. eigenvalues -- 1.36251 1.38445 1.40746 1.42590 1.44750 Alpha virt. eigenvalues -- 1.45918 1.46356 1.59301 1.61699 1.69781 Alpha virt. eigenvalues -- 1.75278 1.78631 1.99310 2.13571 2.28192 Alpha virt. eigenvalues -- 2.54094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.219577 0.399814 0.394510 0.526954 -0.039362 -0.088863 2 H 0.399814 0.468083 -0.018715 -0.054868 0.001954 -0.001752 3 H 0.394510 -0.018715 0.461065 -0.049714 -0.001351 0.002493 4 C 0.526954 -0.054868 -0.049714 5.304520 0.400386 0.281520 5 H -0.039362 0.001954 -0.001351 0.400386 0.443016 -0.030496 6 C -0.088863 -0.001752 0.002493 0.281520 -0.030496 5.450634 7 H 0.002649 0.000032 -0.000055 -0.042073 -0.001400 0.390382 8 H -0.000300 0.001462 0.000053 -0.046415 0.001611 0.395076 9 C 0.000567 0.000073 -0.000067 -0.100936 0.000959 0.239072 10 H 0.000312 0.000013 0.000002 -0.000727 0.000495 -0.041573 11 H -0.000059 -0.000001 0.000001 0.004324 -0.000031 -0.042760 12 C -0.003977 -0.000710 0.000098 -0.004575 0.000005 -0.086937 13 H 0.000117 0.002028 0.000011 0.000176 0.000017 -0.002083 14 C -0.000343 0.000021 0.000002 -0.000415 -0.000001 0.002662 15 H -0.000005 0.000001 0.000000 -0.000002 0.000000 0.000016 16 H 0.000020 -0.000007 0.000000 -0.000001 0.000000 -0.000076 7 8 9 10 11 12 1 C 0.002649 -0.000300 0.000567 0.000312 -0.000059 -0.003977 2 H 0.000032 0.001462 0.000073 0.000013 -0.000001 -0.000710 3 H -0.000055 0.000053 -0.000067 0.000002 0.000001 0.000098 4 C -0.042073 -0.046415 -0.100936 -0.000727 0.004324 -0.004575 5 H -0.001400 0.001611 0.000959 0.000495 -0.000031 0.000005 6 C 0.390382 0.395076 0.239072 -0.041573 -0.042760 -0.086937 7 H 0.492544 -0.021637 -0.042554 -0.001331 -0.001398 0.003940 8 H -0.021637 0.489864 -0.045468 0.003063 -0.001473 -0.002296 9 C -0.042554 -0.045468 5.455743 0.390851 0.384266 0.274975 10 H -0.001331 0.003063 0.390851 0.487338 -0.021916 -0.045984 11 H -0.001398 -0.001473 0.384266 -0.021916 0.496878 -0.047289 12 C 0.003940 -0.002296 0.274975 -0.045984 -0.047289 5.281788 13 H 0.000033 0.001771 -0.033555 0.001739 0.000994 0.397303 14 C -0.000063 0.000028 -0.083291 -0.000277 -0.000944 0.543519 15 H 0.000000 0.000002 -0.001542 0.001625 0.000262 -0.054626 16 H 0.000001 0.000001 0.002630 0.000059 -0.000058 -0.051150 13 14 15 16 1 C 0.000117 -0.000343 -0.000005 0.000020 2 H 0.002028 0.000021 0.000001 -0.000007 3 H 0.000011 0.000002 0.000000 0.000000 4 C 0.000176 -0.000415 -0.000002 -0.000001 5 H 0.000017 -0.000001 0.000000 0.000000 6 C -0.002083 0.002662 0.000016 -0.000076 7 H 0.000033 -0.000063 0.000000 0.000001 8 H 0.001771 0.000028 0.000002 0.000001 9 C -0.033555 -0.083291 -0.001542 0.002630 10 H 0.001739 -0.000277 0.001625 0.000059 11 H 0.000994 -0.000944 0.000262 -0.000058 12 C 0.397303 0.543519 -0.054626 -0.051150 13 H 0.447671 -0.037927 0.001984 -0.001253 14 C -0.037927 5.210424 0.400849 0.394570 15 H 0.001984 0.400849 0.466393 -0.019170 16 H -0.001253 0.394570 -0.019170 0.467467 Mulliken charges: 1 1 C -0.411611 2 H 0.202572 3 H 0.211667 4 C -0.218154 5 H 0.224198 6 C -0.467315 7 H 0.220931 8 H 0.224660 9 C -0.441721 10 H 0.226311 11 H 0.229204 12 C -0.204085 13 H 0.220976 14 C -0.428813 15 H 0.204213 16 H 0.206968 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002627 4 C 0.006044 6 C -0.021724 9 C 0.013794 12 C 0.016891 14 C -0.017632 Electronic spatial extent (au): = 696.8615 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1834 Y= 0.4198 Z= 0.0321 Tot= 0.4592 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5600 YY= -37.5933 ZZ= -37.5532 XY= -0.1856 XZ= -0.2101 YZ= 1.4815 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6578 YY= 1.3089 ZZ= 1.3489 XY= -0.1856 XZ= -0.2101 YZ= 1.4815 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.4371 YYY= -0.4266 ZZZ= 0.3684 XYY= -1.1032 XXY= -3.0343 XXZ= 8.1283 XZZ= -2.0680 YZZ= 0.3912 YYZ= -1.3357 XYZ= 1.5515 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -632.4520 YYYY= -263.7064 ZZZZ= -89.5981 XXXY= -8.5578 XXXZ= 2.5197 YYYX= 2.0676 YYYZ= 1.3848 ZZZX= 0.2465 ZZZY= 3.9761 XXYY= -133.2955 XXZZ= -111.8197 YYZZ= -60.6623 XXYZ= 0.1543 YYXZ= -5.0188 ZZXY= 1.3655 N-N= 2.206375363019D+02 E-N=-9.794353258735D+02 KE= 2.311318282811D+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 0.031944599 -0.026034803 -0.035880844 2 1 -0.002206469 0.005990145 0.000893033 3 1 -0.002864067 0.002328883 0.004572883 4 6 -0.043392644 0.017873570 0.027164530 5 1 0.003200251 -0.002852124 -0.001531969 6 6 0.021817146 0.016838946 0.005754009 7 1 -0.000169527 -0.003370946 -0.010554795 8 1 -0.009256829 0.000141310 -0.001468137 9 6 -0.019572789 0.018400672 0.013881677 10 1 0.008873219 -0.002436543 0.000827988 11 1 -0.002815669 -0.011051219 -0.002444719 12 6 0.046569499 -0.025778844 0.031407303 13 1 -0.001864841 -0.002261562 -0.002773858 14 6 -0.036907148 0.014292790 -0.038260948 15 1 0.003185727 0.000182846 0.004341339 16 1 0.003459540 -0.002263119 0.004072506 ------------------------------------------------------------------- Cartesian Forces: Max 0.046569499 RMS 0.017731143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043554558 RMS 0.010245090 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-2.36467856D-02 EMin= 2.36824127D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.21874191 RMS(Int)= 0.00912389 Iteration 2 RMS(Cart)= 0.01543506 RMS(Int)= 0.00062460 Iteration 3 RMS(Cart)= 0.00009274 RMS(Int)= 0.00062091 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00062091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00045 0.00000 0.00114 0.00114 2.02315 R2 2.02201 0.00201 0.00000 0.00508 0.00508 2.02708 R3 2.56096 -0.04292 0.00000 -0.07624 -0.07624 2.48472 R4 2.02201 0.00252 0.00000 0.00636 0.00636 2.02837 R5 2.91018 -0.00810 0.00000 -0.02622 -0.02622 2.88395 R6 2.02201 0.01056 0.00000 0.02666 0.02666 2.04867 R7 2.02201 0.00918 0.00000 0.02319 0.02319 2.04520 R8 2.91018 0.01484 0.00000 0.04805 0.04805 2.95823 R9 2.02201 0.00885 0.00000 0.02236 0.02236 2.04437 R10 2.02201 0.01158 0.00000 0.02925 0.02925 2.05126 R11 2.91018 -0.00973 0.00000 -0.03151 -0.03151 2.87867 R12 2.02201 0.00016 0.00000 0.00041 0.00041 2.02241 R13 2.56096 -0.04355 0.00000 -0.07737 -0.07737 2.48359 R14 2.02201 0.00212 0.00000 0.00537 0.00537 2.02737 R15 2.02201 0.00209 0.00000 0.00528 0.00528 2.02729 A1 2.09440 -0.00759 0.00000 -0.04132 -0.04138 2.05301 A2 2.09440 0.00433 0.00000 0.02356 0.02349 2.11789 A3 2.09440 0.00326 0.00000 0.01776 0.01769 2.11209 A4 2.09440 -0.00668 0.00000 -0.02265 -0.02272 2.07167 A5 2.09440 0.02045 0.00000 0.08393 0.08386 2.17825 A6 2.09440 -0.01377 0.00000 -0.06128 -0.06134 2.03306 A7 1.91063 -0.00586 0.00000 -0.03561 -0.03455 1.87608 A8 1.91063 -0.00433 0.00000 0.00368 0.00087 1.91150 A9 1.91063 0.01759 0.00000 0.08112 0.08011 1.99074 A10 1.91063 0.00073 0.00000 -0.02632 -0.02650 1.88414 A11 1.91063 -0.00678 0.00000 -0.04228 -0.04126 1.86937 A12 1.91063 -0.00135 0.00000 0.01940 0.01737 1.92800 A13 1.91063 -0.00562 0.00000 -0.01123 -0.01226 1.89838 A14 1.91063 -0.00583 0.00000 -0.02089 -0.02043 1.89021 A15 1.91063 0.02454 0.00000 0.11039 0.10990 2.02054 A16 1.91063 0.00214 0.00000 -0.02298 -0.02406 1.88658 A17 1.91063 -0.00668 0.00000 -0.01649 -0.01803 1.89260 A18 1.91063 -0.00856 0.00000 -0.03880 -0.03905 1.87158 A19 2.09440 -0.01040 0.00000 -0.04694 -0.04712 2.04727 A20 2.09440 0.01446 0.00000 0.05936 0.05918 2.15357 A21 2.09440 -0.00406 0.00000 -0.01241 -0.01261 2.08179 A22 2.09440 0.00288 0.00000 0.01567 0.01566 2.11006 A23 2.09440 0.00397 0.00000 0.02164 0.02163 2.11603 A24 2.09440 -0.00685 0.00000 -0.03731 -0.03731 2.05708 D1 3.14159 -0.00265 0.00000 -0.05566 -0.05580 3.08579 D2 0.00000 -0.00186 0.00000 -0.03365 -0.03352 -0.03352 D3 0.00000 -0.00154 0.00000 -0.03367 -0.03380 -0.03380 D4 3.14159 -0.00075 0.00000 -0.01166 -0.01153 3.13007 D5 2.61799 -0.00443 0.00000 -0.12135 -0.12096 2.49703 D6 0.52360 0.00091 0.00000 -0.06956 -0.06930 0.45429 D7 -1.57080 -0.00555 0.00000 -0.14525 -0.14563 -1.71643 D8 -0.52360 -0.00364 0.00000 -0.09934 -0.09913 -0.62273 D9 -2.61799 0.00170 0.00000 -0.04755 -0.04747 -2.66547 D10 1.57080 -0.00476 0.00000 -0.12324 -0.12380 1.44699 D11 -1.04720 0.00030 0.00000 0.04400 0.04464 -1.00256 D12 3.14159 0.00469 0.00000 0.09182 0.09264 -3.04895 D13 1.04720 0.00371 0.00000 0.08453 0.08551 1.13271 D14 1.04720 -0.00026 0.00000 0.02418 0.02378 1.07098 D15 -1.04720 0.00413 0.00000 0.07200 0.07179 -0.97541 D16 3.14159 0.00315 0.00000 0.06471 0.06466 -3.07694 D17 3.14159 -0.00434 0.00000 -0.02206 -0.02283 3.11876 D18 1.04720 0.00005 0.00000 0.02575 0.02518 1.07237 D19 -1.04720 -0.00093 0.00000 0.01847 0.01804 -1.02915 D20 0.52360 0.00115 0.00000 0.04705 0.04649 0.57009 D21 -2.61799 -0.00014 0.00000 0.01083 0.01055 -2.60745 D22 2.61799 0.00521 0.00000 0.09080 0.09043 2.70842 D23 -0.52360 0.00392 0.00000 0.05458 0.05448 -0.46911 D24 -1.57080 -0.00150 0.00000 0.02879 0.02931 -1.54149 D25 1.57080 -0.00280 0.00000 -0.00742 -0.00664 1.56416 D26 0.00000 0.00167 0.00000 0.03840 0.03860 0.03860 D27 3.14159 0.00135 0.00000 0.03198 0.03218 -3.10941 D28 -3.14159 0.00038 0.00000 0.00219 0.00199 -3.13961 D29 0.00000 0.00005 0.00000 -0.00424 -0.00444 -0.00444 Item Value Threshold Converged? Maximum Force 0.043555 0.000450 NO RMS Force 0.010245 0.000300 NO Maximum Displacement 0.673968 0.001800 NO RMS Displacement 0.211890 0.001200 NO Predicted change in Energy=-1.405368D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.316951 4.615918 0.965634 2 1 0 -4.294872 4.445260 1.366559 3 1 0 -2.899558 5.598167 1.073467 4 6 0 -2.658151 3.664679 0.341156 5 1 0 -1.702688 3.896628 -0.089431 6 6 0 -3.161920 2.236743 0.150720 7 1 0 -2.843393 1.907138 -0.831724 8 1 0 -4.243985 2.229342 0.170496 9 6 0 -2.588503 1.213997 1.187900 10 1 0 -1.508355 1.227051 1.128965 11 1 0 -2.929208 0.221093 0.911620 12 6 0 -2.994700 1.443258 2.638062 13 1 0 -3.965600 1.856685 2.816371 14 6 0 -2.234150 1.124222 3.661318 15 1 0 -1.255851 0.709760 3.512535 16 1 0 -2.566974 1.274293 4.670078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070605 0.000000 3 H 1.072687 1.833575 0.000000 4 C 1.314856 2.083174 2.081569 0.000000 5 H 2.058248 3.023297 2.383288 1.073367 0.000000 6 C 2.519641 2.763945 3.495635 1.526123 2.223117 7 H 3.285155 3.658047 4.154106 2.121064 2.410452 8 H 2.680929 2.518620 3.737890 2.145736 3.050508 9 C 3.486130 3.658507 4.396679 2.593774 3.100443 10 H 3.844751 4.263566 4.587502 2.807971 2.940900 11 H 4.412227 4.462689 5.379590 3.501026 4.002001 12 C 3.600920 3.509869 4.440751 3.213059 3.889413 13 H 3.385164 2.985146 4.262962 3.332410 4.210205 14 C 4.542148 4.532305 5.211135 4.202044 4.694338 15 H 5.098323 5.272079 5.705028 4.555835 4.830108 16 H 5.044980 4.894272 5.634014 4.945890 5.502414 6 7 8 9 10 6 C 0.000000 7 H 1.084110 0.000000 8 H 1.082271 1.752119 0.000000 9 C 1.565426 2.150417 2.192409 0.000000 10 H 2.170419 2.467620 3.067071 1.081833 0.000000 11 H 2.167018 2.426800 2.512164 1.085481 1.754426 12 C 2.616190 3.503925 2.875330 1.523328 2.129164 13 H 2.809989 3.817131 2.686452 2.227412 3.046610 14 C 3.797731 4.601257 4.176908 2.500285 2.636316 15 H 4.155307 4.777718 4.733635 2.726563 2.452091 16 H 4.658849 5.544974 4.895990 3.482767 3.696267 11 12 13 14 15 11 H 0.000000 12 C 2.116265 0.000000 13 H 2.716127 1.070216 0.000000 14 C 2.976506 1.314258 2.061154 0.000000 15 H 3.131082 2.079981 3.023710 1.072840 0.000000 16 H 3.920007 2.083408 2.394069 1.072796 1.837839 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 -2.057651 -1.140190 -0.103485 2 1 0 -1.821171 -1.377858 -1.120238 3 1 0 -2.633858 -1.853571 0.453050 4 6 0 -1.677993 -0.004498 0.439569 5 1 0 -1.982425 0.212944 1.445629 6 6 0 -0.846459 1.063280 -0.265733 7 1 0 -1.211988 2.029952 0.061725 8 1 0 -0.999720 0.993350 -1.334813 9 6 0 0.680958 1.009694 0.072919 10 1 0 0.803661 1.104779 1.143557 11 1 0 1.164641 1.859390 -0.398606 12 6 0 1.417796 -0.241648 -0.387231 13 1 0 1.081917 -0.704288 -1.291947 14 6 0 2.453763 -0.744925 0.245825 15 1 0 2.811282 -0.303079 1.155735 16 1 0 2.965181 -1.611891 -0.125270 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0867064 2.0403169 1.6889888 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 216.8132686883 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= 9.26D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\a)\coperearrange2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999601 0.002542 0.001256 0.028099 Ang= 3.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722803. 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) = -231.687480634 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0019 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 0.000932154 -0.000906316 -0.003036724 2 1 -0.002085459 0.001353325 0.003214018 3 1 -0.002000846 0.001102534 0.000941988 4 6 -0.002426063 -0.007446159 0.001781463 5 1 0.003746364 -0.002972808 0.001370416 6 6 0.006515065 0.004724343 0.003647655 7 1 -0.002694492 -0.002138072 -0.001231094 8 1 -0.001342972 -0.001616392 0.001814341 9 6 -0.003412282 0.006035527 0.002599007 10 1 0.001701626 -0.001795486 -0.001522864 11 1 0.000385248 -0.000250163 -0.003632780 12 6 0.002356915 0.002313969 -0.007532493 13 1 -0.004457376 0.001466668 -0.001628354 14 6 -0.000888192 0.001835283 -0.000653990 15 1 0.001831463 -0.000324448 0.002971239 16 1 0.001838846 -0.001381806 0.000898173 ------------------------------------------------------------------- Cartesian Forces: Max 0.007532493 RMS 0.002936381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011487448 RMS 0.003256615 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.50D-03 DEPred=-1.41D-02 R= 6.76D-01 TightC=F SS= 1.41D+00 RLast= 4.31D-01 DXNew= 5.0454D-01 1.2920D+00 Trust test= 6.76D-01 RLast= 4.31D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00263 0.01238 0.01254 Eigenvalues --- 0.02677 0.02681 0.02682 0.02724 0.03672 Eigenvalues --- 0.03984 0.05284 0.05377 0.09440 0.09750 Eigenvalues --- 0.12918 0.13076 0.14889 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16011 0.20862 0.22002 Eigenvalues --- 0.22043 0.25371 0.27795 0.28519 0.31713 Eigenvalues --- 0.36418 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37706 Eigenvalues --- 0.53902 0.54856 RFO step: Lambda=-3.21982068D-03 EMin= 2.36255997D-03 Quartic linear search produced a step of -0.11457. Iteration 1 RMS(Cart)= 0.09189355 RMS(Int)= 0.00277486 Iteration 2 RMS(Cart)= 0.00369622 RMS(Int)= 0.00016022 Iteration 3 RMS(Cart)= 0.00000794 RMS(Int)= 0.00016010 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02315 0.00289 -0.00013 0.00693 0.00680 2.02995 R2 2.02708 0.00033 -0.00058 0.00167 0.00109 2.02817 R3 2.48472 0.00323 0.00873 -0.00858 0.00016 2.48488 R4 2.02837 0.00214 -0.00073 0.00613 0.00540 2.03377 R5 2.88395 -0.00837 0.00300 -0.03003 -0.02702 2.85693 R6 2.04867 0.00097 -0.00305 0.00705 0.00400 2.05267 R7 2.04520 0.00139 -0.00266 0.00739 0.00473 2.04993 R8 2.95823 -0.01103 -0.00550 -0.02482 -0.03032 2.92791 R9 2.04437 0.00176 -0.00256 0.00811 0.00555 2.04992 R10 2.05126 0.00103 -0.00335 0.00766 0.00430 2.05557 R11 2.87867 -0.00525 0.00361 -0.02153 -0.01792 2.86075 R12 2.02241 0.00434 -0.00005 0.01016 0.01012 2.03253 R13 2.48359 0.00408 0.00886 -0.00741 0.00145 2.48504 R14 2.02737 0.00138 -0.00061 0.00418 0.00357 2.03094 R15 2.02729 0.00008 -0.00061 0.00114 0.00053 2.02782 A1 2.05301 -0.00325 0.00474 -0.02447 -0.01986 2.03315 A2 2.11789 0.00160 -0.00269 0.01281 0.00999 2.12788 A3 2.11209 0.00167 -0.00203 0.01219 0.01003 2.12212 A4 2.07167 0.00315 0.00260 0.01245 0.01470 2.08637 A5 2.17825 -0.00094 -0.00961 0.01140 0.00144 2.17969 A6 2.03306 -0.00219 0.00703 -0.02297 -0.01628 2.01677 A7 1.87608 0.00457 0.00396 0.03045 0.03437 1.91045 A8 1.91150 0.00351 -0.00010 0.00617 0.00576 1.91726 A9 1.99074 -0.00901 -0.00918 -0.02258 -0.03175 1.95899 A10 1.88414 -0.00157 0.00304 -0.00593 -0.00302 1.88112 A11 1.86937 0.00190 0.00473 0.00496 0.00992 1.87929 A12 1.92800 0.00093 -0.00199 -0.01124 -0.01323 1.91477 A13 1.89838 0.00300 0.00140 0.00446 0.00616 1.90453 A14 1.89021 0.00091 0.00234 -0.00979 -0.00726 1.88295 A15 2.02054 -0.01149 -0.01259 -0.02615 -0.03859 1.98194 A16 1.88658 -0.00211 0.00276 -0.00933 -0.00676 1.87982 A17 1.89260 0.00421 0.00207 0.01665 0.01874 1.91134 A18 1.87158 0.00585 0.00447 0.02467 0.02888 1.90046 A19 2.04727 -0.00387 0.00540 -0.02690 -0.02150 2.02578 A20 2.15357 0.00286 -0.00678 0.02176 0.01498 2.16855 A21 2.08179 0.00101 0.00144 0.00533 0.00678 2.08857 A22 2.11006 0.00269 -0.00179 0.01715 0.01536 2.12541 A23 2.11603 0.00109 -0.00248 0.00964 0.00716 2.12318 A24 2.05708 -0.00378 0.00427 -0.02677 -0.02250 2.03459 D1 3.08579 0.00181 0.00639 0.05803 0.06468 -3.13271 D2 -0.03352 0.00093 0.00384 0.00922 0.01281 -0.02072 D3 -0.03380 0.00070 0.00387 0.02886 0.03299 -0.00081 D4 3.13007 -0.00018 0.00132 -0.01994 -0.01888 3.11119 D5 2.49703 0.00041 0.01386 -0.10792 -0.09407 2.40296 D6 0.45429 -0.00216 0.00794 -0.12120 -0.11357 0.34072 D7 -1.71643 0.00048 0.01668 -0.09461 -0.07815 -1.79458 D8 -0.62273 -0.00051 0.01136 -0.15615 -0.14444 -0.76717 D9 -2.66547 -0.00308 0.00544 -0.16942 -0.16394 -2.82941 D10 1.44699 -0.00044 0.01418 -0.14284 -0.12852 1.31848 D11 -1.00256 -0.00105 -0.00511 -0.02608 -0.03115 -1.03371 D12 -3.04895 -0.00068 -0.01061 -0.01201 -0.02246 -3.07140 D13 1.13271 -0.00128 -0.00980 -0.01916 -0.02898 1.10373 D14 1.07098 0.00057 -0.00272 0.00179 -0.00092 1.07006 D15 -0.97541 0.00094 -0.00822 0.01585 0.00777 -0.96763 D16 -3.07694 0.00035 -0.00741 0.00871 0.00125 -3.07569 D17 3.11876 0.00031 0.00262 -0.00850 -0.00600 3.11276 D18 1.07237 0.00068 -0.00288 0.00557 0.00270 1.07507 D19 -1.02915 0.00008 -0.00207 -0.00158 -0.00383 -1.03298 D20 0.57009 0.00015 -0.00533 0.08789 0.08257 0.65266 D21 -2.60745 0.00036 -0.00121 0.09417 0.09288 -2.51456 D22 2.70842 -0.00068 -0.01036 0.08843 0.07791 2.78633 D23 -0.46911 -0.00047 -0.00624 0.09472 0.08822 -0.38089 D24 -1.54149 0.00208 -0.00336 0.09904 0.09598 -1.44552 D25 1.56416 0.00229 0.00076 0.10533 0.10629 1.67045 D26 0.03860 0.00028 -0.00442 0.00992 0.00543 0.04404 D27 -3.10941 0.00043 -0.00369 0.01319 0.00944 -3.09998 D28 -3.13961 0.00040 -0.00023 0.01571 0.01555 -3.12405 D29 -0.00444 0.00055 0.00051 0.01898 0.01956 0.01512 Item Value Threshold Converged? Maximum Force 0.011487 0.000450 NO RMS Force 0.003257 0.000300 NO Maximum Displacement 0.340070 0.001800 NO RMS Displacement 0.092417 0.001200 NO Predicted change in Energy=-2.346713D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.312390 4.578682 1.003649 2 1 0 -4.322313 4.440729 1.342676 3 1 0 -2.873920 5.541422 1.184668 4 6 0 -2.641765 3.617497 0.407449 5 1 0 -1.628696 3.794997 0.090527 6 6 0 -3.171440 2.225281 0.149020 7 1 0 -2.888365 1.910275 -0.851244 8 1 0 -4.254952 2.227793 0.201314 9 6 0 -2.602522 1.186554 1.148000 10 1 0 -1.520889 1.171077 1.067044 11 1 0 -2.970233 0.205521 0.855460 12 6 0 -2.998267 1.449662 2.585319 13 1 0 -3.995943 1.820313 2.740595 14 6 0 -2.217975 1.227663 3.620285 15 1 0 -1.210293 0.872719 3.503547 16 1 0 -2.554894 1.394051 4.625419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074204 0.000000 3 H 1.073263 1.826015 0.000000 4 C 1.314940 2.092032 2.087930 0.000000 5 H 2.069488 3.039805 2.407847 1.076222 0.000000 6 C 2.507739 2.767225 3.486815 1.511823 2.201701 7 H 3.277319 3.643170 4.162977 2.135353 2.454766 8 H 2.656848 2.490849 3.722146 2.139192 3.060330 9 C 3.468613 3.685814 4.363470 2.541543 2.978348 10 H 3.850359 4.314461 4.576510 2.770632 2.801815 11 H 4.389028 4.472414 5.346915 3.456905 3.907580 12 C 3.520102 3.499105 4.326636 3.093496 3.687860 13 H 3.330589 2.987854 4.186465 3.241487 4.065230 14 C 4.390200 4.465370 4.997100 4.026564 4.404276 15 H 4.939885 5.204299 5.471896 4.378212 4.512591 16 H 4.881894 4.814812 5.398261 4.768913 5.214176 6 7 8 9 10 6 C 0.000000 7 H 1.086227 0.000000 8 H 1.084776 1.753926 0.000000 9 C 1.549381 2.145334 2.170465 0.000000 10 H 2.162968 2.469055 3.056344 1.084769 0.000000 11 H 2.149180 2.413655 2.483545 1.087759 1.754327 12 C 2.562641 3.469036 2.805036 1.513845 2.136684 13 H 2.749557 3.759805 2.584778 2.208988 3.057478 14 C 3.735507 4.572740 4.103522 2.502350 2.647295 15 H 4.114410 4.780863 4.691579 2.754160 2.474275 16 H 4.594477 5.511037 4.812279 3.483930 3.712266 11 12 13 14 15 11 H 0.000000 12 C 2.130982 0.000000 13 H 2.685771 1.075569 0.000000 14 C 3.042190 1.315026 2.070327 0.000000 15 H 3.248831 2.091138 3.039716 1.074727 0.000000 16 H 3.974632 2.088464 2.410577 1.073077 1.827112 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 -2.007310 -1.138417 -0.123925 2 1 0 -1.851654 -1.322146 -1.170791 3 1 0 -2.513487 -1.907868 0.427095 4 6 0 -1.591486 -0.034786 0.457587 5 1 0 -1.760684 0.106100 1.511047 6 6 0 -0.839691 1.078045 -0.236689 7 1 0 -1.228018 2.037525 0.092689 8 1 0 -0.989319 1.010580 -1.308976 9 6 0 0.676261 1.049563 0.082154 10 1 0 0.815943 1.146917 1.153478 11 1 0 1.133505 1.915670 -0.391139 12 6 0 1.374018 -0.201636 -0.407091 13 1 0 1.039499 -0.590381 -1.352513 14 6 0 2.355305 -0.799781 0.232120 15 1 0 2.705711 -0.449879 1.185965 16 1 0 2.845925 -1.664443 -0.171795 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8503874 2.1743631 1.7676010 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 218.6685725271 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= 9.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\a)\coperearrange2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 -0.014447 -0.003699 0.001276 Ang= -1.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722947. 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) = -231.690023074 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0018 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 -0.000145132 0.000839913 -0.000097882 2 1 -0.000495891 0.000440045 -0.000465582 3 1 -0.000536435 0.000247461 0.000170141 4 6 0.001211488 -0.002838317 0.000190031 5 1 0.000478545 -0.000275273 0.000457866 6 6 0.000100961 0.002259368 0.000085644 7 1 -0.001601020 0.000932583 -0.000268601 8 1 -0.000076892 -0.000683810 0.000537331 9 6 0.000363004 0.000479492 0.000649560 10 1 -0.000022362 -0.001347882 0.000019587 11 1 0.000521512 0.000053770 0.000207736 12 6 0.000463948 0.000014035 -0.002680407 13 1 -0.000874816 -0.000932573 -0.000357127 14 6 0.000086939 0.000785162 0.000702732 15 1 -0.000068665 -0.000221851 0.000522335 16 1 0.000594816 0.000247875 0.000326638 ------------------------------------------------------------------- Cartesian Forces: Max 0.002838317 RMS 0.000857354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003005820 RMS 0.000792807 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.54D-03 DEPred=-2.35D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-01 DXNew= 8.4853D-01 1.2040D+00 Trust test= 1.08D+00 RLast= 4.01D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00237 0.00258 0.01261 0.01312 Eigenvalues --- 0.02680 0.02681 0.02700 0.02844 0.03872 Eigenvalues --- 0.04170 0.05341 0.05445 0.09150 0.09727 Eigenvalues --- 0.12688 0.12957 0.14527 0.15997 0.15998 Eigenvalues --- 0.16000 0.16002 0.16048 0.20200 0.21986 Eigenvalues --- 0.22001 0.23726 0.27393 0.28519 0.31955 Eigenvalues --- 0.36584 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37511 Eigenvalues --- 0.53106 0.53960 RFO step: Lambda=-1.58630595D-03 EMin= 2.20413979D-03 Quartic linear search produced a step of 0.39535. Iteration 1 RMS(Cart)= 0.12054873 RMS(Int)= 0.01144525 Iteration 2 RMS(Cart)= 0.01736605 RMS(Int)= 0.00017129 Iteration 3 RMS(Cart)= 0.00025040 RMS(Int)= 0.00010104 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02995 0.00026 0.00269 -0.00101 0.00168 2.03163 R2 2.02817 0.00003 0.00043 -0.00061 -0.00018 2.02799 R3 2.48488 0.00154 0.00006 0.01003 0.01009 2.49497 R4 2.03377 0.00027 0.00213 -0.00105 0.00108 2.03485 R5 2.85693 -0.00124 -0.01068 0.00393 -0.00675 2.85018 R6 2.05267 -0.00044 0.00158 -0.00485 -0.00326 2.04941 R7 2.04993 0.00010 0.00187 -0.00288 -0.00101 2.04892 R8 2.92791 0.00062 -0.01199 0.00680 -0.00519 2.92272 R9 2.04992 0.00000 0.00219 -0.00339 -0.00120 2.04872 R10 2.05557 -0.00028 0.00170 -0.00460 -0.00289 2.05267 R11 2.86075 -0.00148 -0.00708 0.00084 -0.00624 2.85451 R12 2.03253 0.00044 0.00400 -0.00123 0.00277 2.03530 R13 2.48504 0.00145 0.00057 0.00956 0.01014 2.49517 R14 2.03094 -0.00005 0.00141 -0.00157 -0.00016 2.03078 R15 2.02782 0.00016 0.00021 -0.00005 0.00016 2.02799 A1 2.03315 -0.00059 -0.00785 0.00444 -0.00356 2.02959 A2 2.12788 -0.00005 0.00395 -0.00506 -0.00127 2.12661 A3 2.12212 0.00064 0.00397 0.00093 0.00474 2.12686 A4 2.08637 0.00029 0.00581 0.00037 0.00597 2.09234 A5 2.17969 -0.00026 0.00057 -0.00893 -0.00857 2.17113 A6 2.01677 -0.00002 -0.00644 0.00956 0.00292 2.01969 A7 1.91045 0.00001 0.01359 -0.00802 0.00567 1.91613 A8 1.91726 0.00098 0.00228 0.00556 0.00747 1.92473 A9 1.95899 -0.00162 -0.01255 -0.00706 -0.01966 1.93933 A10 1.88112 -0.00060 -0.00119 -0.00270 -0.00397 1.87715 A11 1.87929 0.00116 0.00392 0.01127 0.01538 1.89467 A12 1.91477 0.00009 -0.00523 0.00110 -0.00424 1.91053 A13 1.90453 0.00103 0.00243 0.00722 0.00972 1.91426 A14 1.88295 0.00141 -0.00287 0.01459 0.01181 1.89476 A15 1.98194 -0.00301 -0.01526 -0.01582 -0.03098 1.95096 A16 1.87982 -0.00093 -0.00267 -0.00369 -0.00658 1.87324 A17 1.91134 0.00104 0.00741 0.00251 0.00989 1.92123 A18 1.90046 0.00053 0.01142 -0.00425 0.00709 1.90755 A19 2.02578 -0.00130 -0.00850 0.00132 -0.00721 2.01857 A20 2.16855 0.00156 0.00592 -0.00005 0.00584 2.17439 A21 2.08857 -0.00026 0.00268 -0.00108 0.00157 2.09015 A22 2.12541 0.00030 0.00607 -0.00312 0.00295 2.12836 A23 2.12318 0.00043 0.00283 -0.00045 0.00238 2.12556 A24 2.03459 -0.00073 -0.00889 0.00355 -0.00535 2.02924 D1 -3.13271 -0.00078 0.02557 -0.05633 -0.03068 3.11979 D2 -0.02072 -0.00047 0.00506 -0.01353 -0.00855 -0.02926 D3 -0.00081 -0.00006 0.01304 -0.01673 -0.00361 -0.00442 D4 3.11119 0.00025 -0.00746 0.02608 0.01853 3.12971 D5 2.40296 -0.00118 -0.03719 -0.20208 -0.23924 2.16372 D6 0.34072 -0.00105 -0.04490 -0.19729 -0.24232 0.09841 D7 -1.79458 -0.00075 -0.03090 -0.19781 -0.22879 -2.02336 D8 -0.76717 -0.00088 -0.05711 -0.16092 -0.21788 -0.98505 D9 -2.82941 -0.00074 -0.06481 -0.15614 -0.22096 -3.05037 D10 1.31848 -0.00045 -0.05081 -0.15666 -0.20743 1.11105 D11 -1.03371 0.00031 -0.01232 0.03064 0.01846 -1.01525 D12 -3.07140 0.00008 -0.00888 0.02311 0.01435 -3.05705 D13 1.10373 0.00034 -0.01146 0.02832 0.01696 1.12069 D14 1.07006 0.00010 -0.00036 0.02384 0.02347 1.09353 D15 -0.96763 -0.00013 0.00307 0.01631 0.01937 -0.94827 D16 -3.07569 0.00013 0.00049 0.02152 0.02198 -3.05371 D17 3.11276 0.00009 -0.00237 0.02758 0.02512 3.13788 D18 1.07507 -0.00013 0.00107 0.02005 0.02102 1.09609 D19 -1.03298 0.00012 -0.00151 0.02526 0.02363 -1.00936 D20 0.65266 0.00058 0.03264 0.11908 0.15173 0.80438 D21 -2.51456 0.00066 0.03672 0.12746 0.16414 -2.35043 D22 2.78633 0.00060 0.03080 0.11929 0.15001 2.93634 D23 -0.38089 0.00068 0.03488 0.12767 0.16242 -0.21847 D24 -1.44552 0.00038 0.03794 0.11382 0.15192 -1.29359 D25 1.67045 0.00046 0.04202 0.12221 0.16433 1.83478 D26 0.04404 -0.00026 0.00215 -0.01982 -0.01771 0.02633 D27 -3.09998 -0.00039 0.00373 -0.02650 -0.02280 -3.12277 D28 -3.12405 -0.00019 0.00615 -0.01112 -0.00494 -3.12899 D29 0.01512 -0.00032 0.00773 -0.01779 -0.01003 0.00509 Item Value Threshold Converged? Maximum Force 0.003006 0.000450 NO RMS Force 0.000793 0.000300 NO Maximum Displacement 0.514867 0.001800 NO RMS Displacement 0.129048 0.001200 NO Predicted change in Energy=-1.376419D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.308793 4.613111 0.965159 2 1 0 -4.372643 4.556080 1.109363 3 1 0 -2.848150 5.555277 1.192792 4 6 0 -2.610853 3.586903 0.514700 5 1 0 -1.549344 3.685229 0.362983 6 6 0 -3.195856 2.234945 0.190971 7 1 0 -2.964068 1.970767 -0.835004 8 1 0 -4.275615 2.260134 0.286188 9 6 0 -2.621679 1.141874 1.122419 10 1 0 -1.542178 1.111153 1.027127 11 1 0 -3.002567 0.177269 0.799385 12 6 0 -3.008617 1.373940 2.564002 13 1 0 -4.043874 1.616342 2.735723 14 6 0 -2.178282 1.283922 3.586679 15 1 0 -1.136505 1.055492 3.454874 16 1 0 -2.505833 1.441797 4.596365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075092 0.000000 3 H 1.073166 1.824673 0.000000 4 C 1.320279 2.096862 2.095379 0.000000 5 H 2.078279 3.047373 2.423336 1.076795 0.000000 6 C 2.503556 2.759699 3.485563 1.508250 2.200889 7 H 3.215804 3.528241 4.119963 2.135030 2.525073 8 H 2.632915 2.440983 3.703721 2.141019 3.077230 9 C 3.542082 3.837036 4.419770 2.519445 2.862743 10 H 3.922815 4.459351 4.635002 2.744811 2.658384 11 H 4.449488 4.598606 5.394588 3.443847 3.822052 12 C 3.624725 3.755336 4.403356 3.042212 3.509418 13 H 3.557508 3.375677 4.396089 3.296908 4.016574 14 C 4.385649 4.653958 4.942053 3.863663 4.068667 15 H 4.855324 5.313014 5.319287 4.150466 4.079920 16 H 4.887498 5.034175 5.349973 4.612212 4.885630 6 7 8 9 10 6 C 0.000000 7 H 1.084500 0.000000 8 H 1.084241 1.749560 0.000000 9 C 1.546635 2.153091 2.164554 0.000000 10 H 2.167191 2.495645 3.056277 1.084134 0.000000 11 H 2.154427 2.426797 2.494463 1.086227 1.748354 12 C 2.531336 3.451293 2.753009 1.510541 2.140440 13 H 2.752738 3.747224 2.543303 2.202387 3.071319 14 C 3.670249 4.543181 4.030512 2.507858 2.643063 15 H 4.035480 4.751923 4.620145 2.766505 2.462037 16 H 4.529096 5.476272 4.730690 3.488792 3.711794 11 12 13 14 15 11 H 0.000000 12 C 2.132118 0.000000 13 H 2.627671 1.077035 0.000000 14 C 3.110166 1.320389 2.077273 0.000000 15 H 3.362303 2.097586 3.047052 1.074640 0.000000 16 H 4.032719 2.094731 2.420336 1.073164 1.824086 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 -2.100056 -1.060201 -0.157279 2 1 0 -2.154413 -1.090531 -1.230568 3 1 0 -2.576531 -1.867122 0.365726 4 6 0 -1.497261 -0.074850 0.482142 5 1 0 -1.478992 -0.065824 1.558744 6 6 0 -0.798158 1.077907 -0.194042 7 1 0 -1.216236 2.016040 0.154181 8 1 0 -0.948154 1.031266 -1.266844 9 6 0 0.717191 1.069386 0.115352 10 1 0 0.871227 1.119719 1.187306 11 1 0 1.163557 1.959899 -0.317812 12 6 0 1.397705 -0.155234 -0.449398 13 1 0 1.142260 -0.403648 -1.465785 14 6 0 2.267373 -0.899782 0.208442 15 1 0 2.539088 -0.690887 1.226963 16 1 0 2.737433 -1.752267 -0.243215 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7675306 2.1983085 1.7905719 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 218.9446710171 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= 8.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\a)\coperearrange2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999524 -0.026859 -0.004278 0.014543 Ang= -3.53 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722984. 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) = -231.691205687 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0019 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 0.003261502 -0.003223349 -0.003670682 2 1 0.000626265 -0.000458915 0.000804857 3 1 0.000132782 0.000006782 0.000178477 4 6 -0.005613828 0.005454810 0.000932183 5 1 -0.000130376 -0.000489239 0.001057947 6 6 0.001858702 0.000810861 0.000188663 7 1 0.000209329 0.000186993 -0.001441429 8 1 -0.000323814 0.000500498 0.000202193 9 6 -0.001183685 -0.000664155 0.001147972 10 1 0.000438166 -0.000141220 0.000317271 11 1 -0.000678349 -0.000660576 -0.000030436 12 6 0.005525609 -0.001804375 0.004816836 13 1 0.000368535 -0.000697786 -0.000126253 14 6 -0.004186005 0.001274176 -0.004188566 15 1 -0.000184795 -0.000162859 -0.000259824 16 1 -0.000120038 0.000068355 0.000070791 ------------------------------------------------------------------- Cartesian Forces: Max 0.005613828 RMS 0.002065883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006295084 RMS 0.001327301 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.18D-03 DEPred=-1.38D-03 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 6.82D-01 DXNew= 1.4270D+00 2.0469D+00 Trust test= 8.59D-01 RLast= 6.82D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.00237 0.00304 0.01265 0.01338 Eigenvalues --- 0.02681 0.02687 0.02694 0.03097 0.04030 Eigenvalues --- 0.04294 0.05352 0.05448 0.08978 0.09468 Eigenvalues --- 0.12559 0.12789 0.14311 0.15995 0.16000 Eigenvalues --- 0.16000 0.16006 0.16073 0.19801 0.21908 Eigenvalues --- 0.22026 0.24995 0.27334 0.28521 0.32495 Eigenvalues --- 0.36716 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37309 0.37765 Eigenvalues --- 0.53928 0.61366 RFO step: Lambda=-7.01997970D-04 EMin= 1.82235256D-03 Quartic linear search produced a step of 0.16811. Iteration 1 RMS(Cart)= 0.07987624 RMS(Int)= 0.00290225 Iteration 2 RMS(Cart)= 0.00401318 RMS(Int)= 0.00004653 Iteration 3 RMS(Cart)= 0.00000693 RMS(Int)= 0.00004627 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03163 -0.00049 0.00028 -0.00062 -0.00034 2.03129 R2 2.02799 0.00010 -0.00003 0.00038 0.00035 2.02834 R3 2.49497 -0.00590 0.00170 -0.01109 -0.00939 2.48557 R4 2.03485 -0.00032 0.00018 -0.00033 -0.00014 2.03470 R5 2.85018 0.00034 -0.00113 -0.00191 -0.00304 2.84714 R6 2.04941 0.00136 -0.00055 0.00405 0.00350 2.05291 R7 2.04892 0.00035 -0.00017 0.00139 0.00122 2.05014 R8 2.92272 0.00302 -0.00087 0.00819 0.00732 2.93003 R9 2.04872 0.00041 -0.00020 0.00162 0.00142 2.05013 R10 2.05267 0.00083 -0.00049 0.00257 0.00208 2.05475 R11 2.85451 -0.00026 -0.00105 -0.00332 -0.00437 2.85014 R12 2.03530 -0.00053 0.00047 -0.00033 0.00013 2.03543 R13 2.49517 -0.00630 0.00170 -0.01177 -0.01007 2.48510 R14 2.03078 -0.00011 -0.00003 -0.00001 -0.00004 2.03073 R15 2.02799 0.00011 0.00003 0.00041 0.00043 2.02842 A1 2.02959 0.00017 -0.00060 -0.00062 -0.00142 2.02817 A2 2.12661 -0.00020 -0.00021 -0.00054 -0.00096 2.12565 A3 2.12686 0.00004 0.00080 0.00175 0.00234 2.12920 A4 2.09234 -0.00085 0.00100 -0.00204 -0.00109 2.09125 A5 2.17113 0.00197 -0.00144 0.00873 0.00724 2.17836 A6 2.01969 -0.00112 0.00049 -0.00681 -0.00638 2.01332 A7 1.91613 -0.00111 0.00095 -0.00254 -0.00161 1.91452 A8 1.92473 -0.00127 0.00126 -0.00754 -0.00630 1.91843 A9 1.93933 0.00294 -0.00330 0.01007 0.00675 1.94608 A10 1.87715 0.00040 -0.00067 -0.00115 -0.00183 1.87532 A11 1.89467 -0.00065 0.00259 0.00215 0.00473 1.89940 A12 1.91053 -0.00039 -0.00071 -0.00121 -0.00191 1.90863 A13 1.91426 -0.00062 0.00163 -0.00172 -0.00009 1.91417 A14 1.89476 -0.00041 0.00199 0.00131 0.00329 1.89806 A15 1.95096 0.00233 -0.00521 0.00445 -0.00075 1.95021 A16 1.87324 0.00041 -0.00111 0.00028 -0.00085 1.87239 A17 1.92123 -0.00091 0.00166 -0.00402 -0.00235 1.91887 A18 1.90755 -0.00087 0.00119 -0.00038 0.00082 1.90836 A19 2.01857 -0.00074 -0.00121 -0.00642 -0.00766 2.01091 A20 2.17439 0.00128 0.00098 0.00820 0.00916 2.18355 A21 2.09015 -0.00054 0.00026 -0.00166 -0.00142 2.08872 A22 2.12836 -0.00033 0.00050 -0.00057 -0.00007 2.12829 A23 2.12556 0.00006 0.00040 0.00122 0.00161 2.12718 A24 2.02924 0.00026 -0.00090 -0.00062 -0.00152 2.02772 D1 3.11979 0.00094 -0.00516 0.04998 0.04483 -3.11857 D2 -0.02926 0.00077 -0.00144 0.02822 0.02677 -0.00249 D3 -0.00442 -0.00007 -0.00061 0.00761 0.00701 0.00259 D4 3.12971 -0.00025 0.00311 -0.01415 -0.01104 3.11867 D5 2.16372 -0.00065 -0.04022 -0.05929 -0.09951 2.06421 D6 0.09841 0.00031 -0.04073 -0.05174 -0.09250 0.00591 D7 -2.02336 -0.00031 -0.03846 -0.05184 -0.09030 -2.11366 D8 -0.98505 -0.00081 -0.03663 -0.08021 -0.11682 -1.10188 D9 -3.05037 0.00014 -0.03714 -0.07266 -0.10981 3.12301 D10 1.11105 -0.00048 -0.03487 -0.07276 -0.10761 1.00343 D11 -1.01525 -0.00002 0.00310 -0.03694 -0.03383 -1.04908 D12 -3.05705 0.00008 0.00241 -0.03705 -0.03465 -3.09170 D13 1.12069 -0.00003 0.00285 -0.04024 -0.03738 1.08331 D14 1.09353 0.00001 0.00395 -0.03243 -0.02847 1.06506 D15 -0.94827 0.00010 0.00326 -0.03255 -0.02929 -0.97755 D16 -3.05371 0.00000 0.00369 -0.03573 -0.03203 -3.08574 D17 3.13788 -0.00010 0.00422 -0.03326 -0.02904 3.10884 D18 1.09609 0.00000 0.00353 -0.03338 -0.02986 1.06623 D19 -1.00936 -0.00011 0.00397 -0.03656 -0.03260 -1.04195 D20 0.80438 0.00038 0.02551 0.10583 0.13134 0.93573 D21 -2.35043 0.00041 0.02759 0.11578 0.14336 -2.20706 D22 2.93634 0.00054 0.02522 0.10385 0.12908 3.06541 D23 -0.21847 0.00057 0.02730 0.11380 0.14110 -0.07738 D24 -1.29359 -0.00001 0.02554 0.10160 0.12715 -1.16644 D25 1.83478 0.00002 0.02763 0.11156 0.13917 1.97395 D26 0.02633 -0.00016 -0.00298 -0.01263 -0.01562 0.01071 D27 -3.12277 -0.00005 -0.00383 -0.00752 -0.01136 -3.13414 D28 -3.12899 -0.00014 -0.00083 -0.00232 -0.00314 -3.13213 D29 0.00509 -0.00002 -0.00169 0.00279 0.00111 0.00621 Item Value Threshold Converged? Maximum Force 0.006295 0.000450 NO RMS Force 0.001327 0.000300 NO Maximum Displacement 0.323575 0.001800 NO RMS Displacement 0.079867 0.001200 NO Predicted change in Energy=-4.240084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.301574 4.626943 0.946825 2 1 0 -4.373976 4.601049 1.015508 3 1 0 -2.831374 5.552539 1.219347 4 6 0 -2.605684 3.575787 0.571533 5 1 0 -1.531009 3.630597 0.534211 6 6 0 -3.196731 2.239736 0.203293 7 1 0 -2.959339 2.006931 -0.830925 8 1 0 -4.277613 2.277682 0.288337 9 6 0 -2.649392 1.106940 1.109529 10 1 0 -1.571649 1.042667 1.003165 11 1 0 -3.064146 0.159551 0.773795 12 6 0 -3.011325 1.325642 2.557261 13 1 0 -4.060294 1.475669 2.750421 14 6 0 -2.156485 1.341874 3.556446 15 1 0 -1.101546 1.204800 3.404401 16 1 0 -2.472721 1.495827 4.570579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074911 0.000000 3 H 1.073352 1.823871 0.000000 4 C 1.315308 2.091681 2.092403 0.000000 5 H 2.073127 3.042348 2.419550 1.076719 0.000000 6 C 2.502516 2.760688 3.484324 1.506641 2.195138 7 H 3.184648 3.484245 4.097722 2.133839 2.557345 8 H 2.627790 2.436410 3.699064 2.135561 3.071590 9 C 3.583606 3.897670 4.450678 2.527163 2.819684 10 H 3.980307 4.529378 4.687493 2.769879 2.630390 11 H 4.477041 4.636915 5.416366 3.452790 3.802113 12 C 3.684608 3.868089 4.437236 3.028335 3.405420 13 H 3.709332 3.588360 4.524965 3.357669 3.994069 14 C 4.348911 4.689974 4.862840 3.755243 3.842314 15 H 4.752985 5.286787 5.164262 3.988628 3.782449 16 H 4.860297 5.088783 5.274117 4.509577 4.662224 6 7 8 9 10 6 C 0.000000 7 H 1.086352 0.000000 8 H 1.084887 1.750401 0.000000 9 C 1.550507 2.161345 2.167048 0.000000 10 H 2.171096 2.493867 3.059163 1.084884 0.000000 11 H 2.161069 2.449270 2.488906 1.087328 1.749300 12 C 2.532017 3.456395 2.767288 1.508229 2.137278 13 H 2.795962 3.784229 2.598521 2.195253 3.071441 14 C 3.623797 4.509535 4.006926 2.507101 2.636437 15 H 3.963330 4.693911 4.576935 2.769810 2.452187 16 H 4.488962 5.447410 4.712380 3.487308 3.707254 11 12 13 14 15 11 H 0.000000 12 C 2.131504 0.000000 13 H 2.575176 1.077105 0.000000 14 C 3.156720 1.315061 2.071730 0.000000 15 H 3.444478 2.092727 3.042244 1.074618 0.000000 16 H 4.068290 2.091054 2.415320 1.073393 1.823400 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 -2.141120 -1.012600 -0.182294 2 1 0 -2.271144 -0.960155 -1.248022 3 1 0 -2.588073 -1.855890 0.308809 4 6 0 -1.453770 -0.105720 0.477368 5 1 0 -1.325629 -0.200832 1.542196 6 6 0 -0.777125 1.085271 -0.150054 7 1 0 -1.205638 2.001104 0.247170 8 1 0 -0.946852 1.084752 -1.221581 9 6 0 0.748126 1.084494 0.128658 10 1 0 0.923907 1.118456 1.198667 11 1 0 1.181981 1.985291 -0.298678 12 6 0 1.423958 -0.125849 -0.465547 13 1 0 1.242660 -0.283438 -1.515524 14 6 0 2.191062 -0.964650 0.195777 15 1 0 2.389358 -0.847120 1.245381 16 1 0 2.652643 -1.807842 -0.281866 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6910107 2.2280705 1.8043329 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 219.2130104353 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= 8.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\a)\coperearrange2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 -0.018651 -0.000933 0.008690 Ang= -2.36 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723058. 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) = -231.691572404 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000416593 0.000391577 0.001042131 2 1 0.000140496 0.000184339 -0.000588277 3 1 0.000161238 0.000029605 -0.000629837 4 6 0.000418602 0.000338654 0.000729998 5 1 -0.000010844 0.000345614 -0.000605906 6 6 -0.000640073 -0.000559901 0.000144155 7 1 0.000382666 -0.000284456 -0.000045444 8 1 -0.000132213 0.000091015 -0.000118705 9 6 0.000680624 -0.000536093 -0.000091786 10 1 0.000127229 0.000240242 -0.000024368 11 1 -0.000384212 0.000475681 -0.000182562 12 6 -0.001054260 -0.000383596 -0.000071793 13 1 0.000166507 -0.000303091 0.000094592 14 6 0.000706795 -0.000012927 0.000658630 15 1 -0.000006872 -0.000129814 -0.000182211 16 1 -0.000139089 0.000113152 -0.000128616 ------------------------------------------------------------------- Cartesian Forces: Max 0.001054260 RMS 0.000413935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001792549 RMS 0.000483988 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -3.67D-04 DEPred=-4.24D-04 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 4.32D-01 DXNew= 2.4000D+00 1.2973D+00 Trust test= 8.65D-01 RLast= 4.32D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00245 0.00294 0.01268 0.01425 Eigenvalues --- 0.02668 0.02681 0.02730 0.03274 0.04033 Eigenvalues --- 0.04620 0.05336 0.05439 0.09019 0.09545 Eigenvalues --- 0.12629 0.12803 0.14558 0.15992 0.16000 Eigenvalues --- 0.16002 0.16031 0.16058 0.20333 0.21844 Eigenvalues --- 0.22008 0.23696 0.27507 0.28561 0.31299 Eigenvalues --- 0.36663 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37314 0.37505 Eigenvalues --- 0.53924 0.59506 RFO step: Lambda=-1.81094469D-04 EMin= 1.91843223D-03 Quartic linear search produced a step of -0.01937. Iteration 1 RMS(Cart)= 0.03579525 RMS(Int)= 0.00050995 Iteration 2 RMS(Cart)= 0.00072054 RMS(Int)= 0.00003141 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00003141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03129 -0.00018 0.00001 -0.00050 -0.00049 2.03079 R2 2.02834 -0.00006 -0.00001 -0.00020 -0.00021 2.02814 R3 2.48557 0.00049 0.00018 0.00002 0.00020 2.48577 R4 2.03470 0.00003 0.00000 -0.00011 -0.00011 2.03459 R5 2.84714 0.00125 0.00006 0.00395 0.00401 2.85115 R6 2.05291 0.00019 -0.00007 0.00103 0.00096 2.05387 R7 2.05014 0.00013 -0.00002 0.00007 0.00004 2.05018 R8 2.93003 0.00047 -0.00014 0.00083 0.00069 2.93072 R9 2.05013 0.00011 -0.00003 0.00020 0.00017 2.05031 R10 2.05475 -0.00021 -0.00004 -0.00059 -0.00063 2.05413 R11 2.85014 0.00033 0.00008 0.00107 0.00116 2.85130 R12 2.03543 -0.00019 0.00000 -0.00031 -0.00031 2.03512 R13 2.48510 0.00063 0.00020 0.00016 0.00036 2.48546 R14 2.03073 0.00004 0.00000 0.00005 0.00005 2.03079 R15 2.02842 -0.00006 -0.00001 -0.00026 -0.00027 2.02815 A1 2.02817 0.00017 0.00003 0.00191 0.00189 2.03006 A2 2.12565 0.00017 0.00002 0.00048 0.00045 2.12610 A3 2.12920 -0.00033 -0.00005 -0.00208 -0.00218 2.12703 A4 2.09125 -0.00043 0.00002 -0.00122 -0.00133 2.08992 A5 2.17836 0.00058 -0.00014 0.00245 0.00217 2.18053 A6 2.01332 -0.00013 0.00012 -0.00058 -0.00060 2.01272 A7 1.91452 -0.00058 0.00003 -0.00385 -0.00380 1.91072 A8 1.91843 -0.00044 0.00012 0.00010 0.00019 1.91862 A9 1.94608 0.00179 -0.00013 0.00795 0.00781 1.95389 A10 1.87532 0.00032 0.00004 0.00066 0.00069 1.87601 A11 1.89940 -0.00099 -0.00009 -0.00752 -0.00760 1.89180 A12 1.90863 -0.00016 0.00004 0.00233 0.00234 1.91097 A13 1.91417 -0.00052 0.00000 -0.00165 -0.00166 1.91251 A14 1.89806 -0.00082 -0.00006 -0.00704 -0.00710 1.89096 A15 1.95021 0.00160 0.00001 0.00406 0.00407 1.95429 A16 1.87239 0.00045 0.00002 0.00355 0.00355 1.87594 A17 1.91887 -0.00031 0.00005 0.00150 0.00154 1.92042 A18 1.90836 -0.00044 -0.00002 -0.00052 -0.00053 1.90783 A19 2.01091 0.00031 0.00015 0.00108 0.00123 2.01214 A20 2.18355 -0.00042 -0.00018 -0.00167 -0.00185 2.18171 A21 2.08872 0.00011 0.00003 0.00059 0.00061 2.08934 A22 2.12829 -0.00014 0.00000 -0.00113 -0.00113 2.12715 A23 2.12718 -0.00011 -0.00003 -0.00109 -0.00112 2.12606 A24 2.02772 0.00025 0.00003 0.00223 0.00226 2.02998 D1 -3.11857 -0.00083 -0.00087 -0.01655 -0.01741 -3.13598 D2 -0.00249 -0.00021 -0.00052 0.01563 0.01510 0.01261 D3 0.00259 0.00021 -0.00014 0.00229 0.00215 0.00475 D4 3.11867 0.00082 0.00021 0.03446 0.03467 -3.12984 D5 2.06421 -0.00030 0.00193 -0.04574 -0.04381 2.02040 D6 0.00591 -0.00008 0.00179 -0.04429 -0.04250 -0.03658 D7 -2.11366 -0.00076 0.00175 -0.05259 -0.05085 -2.16451 D8 -1.10188 0.00028 0.00226 -0.01486 -0.01259 -1.11446 D9 3.12301 0.00051 0.00213 -0.01341 -0.01127 3.11173 D10 1.00343 -0.00018 0.00208 -0.02171 -0.01963 0.98380 D11 -1.04908 0.00017 0.00066 0.02221 0.02287 -1.02621 D12 -3.09170 0.00040 0.00067 0.02292 0.02360 -3.06810 D13 1.08331 0.00049 0.00072 0.02569 0.02643 1.10973 D14 1.06506 -0.00006 0.00055 0.01745 0.01800 1.08306 D15 -0.97755 0.00016 0.00057 0.01816 0.01872 -0.95883 D16 -3.08574 0.00025 0.00062 0.02094 0.02155 -3.06418 D17 3.10884 -0.00034 0.00056 0.01527 0.01583 3.12467 D18 1.06623 -0.00011 0.00058 0.01598 0.01655 1.08278 D19 -1.04195 -0.00002 0.00063 0.01875 0.01938 -1.02257 D20 0.93573 -0.00008 -0.00254 0.04027 0.03772 0.97345 D21 -2.20706 -0.00015 -0.00278 0.03952 0.03674 -2.17032 D22 3.06541 0.00012 -0.00250 0.04196 0.03946 3.10488 D23 -0.07738 0.00005 -0.00273 0.04121 0.03848 -0.03890 D24 -1.16644 0.00022 -0.00246 0.04683 0.04437 -1.12207 D25 1.97395 0.00015 -0.00270 0.04608 0.04339 2.01734 D26 0.01071 -0.00006 0.00030 -0.00452 -0.00422 0.00649 D27 -3.13414 -0.00006 0.00022 -0.00203 -0.00181 -3.13595 D28 -3.13213 -0.00013 0.00006 -0.00530 -0.00524 -3.13737 D29 0.00621 -0.00013 -0.00002 -0.00281 -0.00284 0.00337 Item Value Threshold Converged? Maximum Force 0.001793 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.166124 0.001800 NO RMS Displacement 0.035710 0.001200 NO Predicted change in Energy=-9.281401D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.294413 4.651594 0.923029 2 1 0 -4.367693 4.639534 0.975913 3 1 0 -2.816785 5.582764 1.161034 4 6 0 -2.604643 3.583430 0.586050 5 1 0 -1.529708 3.631567 0.548698 6 6 0 -3.203632 2.246623 0.224767 7 1 0 -2.975766 2.015887 -0.812587 8 1 0 -4.283579 2.287410 0.320049 9 6 0 -2.648556 1.103403 1.113666 10 1 0 -1.570217 1.050255 1.006271 11 1 0 -3.059076 0.162369 0.756606 12 6 0 -3.014849 1.288632 2.565604 13 1 0 -4.068477 1.387760 2.765196 14 6 0 -2.155994 1.331725 3.560789 15 1 0 -1.097221 1.240365 3.401049 16 1 0 -2.474249 1.460918 4.577593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074650 0.000000 3 H 1.073243 1.824627 0.000000 4 C 1.315413 2.091816 2.091159 0.000000 5 H 2.072381 3.041820 2.416338 1.076661 0.000000 6 C 2.505933 2.765011 3.486557 1.508763 2.196593 7 H 3.171885 3.466947 4.079591 2.133333 2.560196 8 H 2.632756 2.443302 3.703795 2.137581 3.072921 9 C 3.611528 3.934290 4.482769 2.535911 2.821812 10 H 3.993673 4.550793 4.703352 2.768321 2.621867 11 H 4.498469 4.669645 5.440859 3.455323 3.797042 12 C 3.753095 3.947892 4.522346 3.058267 3.429708 13 H 3.826927 3.723587 4.662416 3.422346 4.048812 14 C 4.390365 4.744976 4.926134 3.757730 3.841119 15 H 4.754442 5.303925 5.179865 3.960618 3.747105 16 H 4.920256 5.163413 5.364683 4.522662 4.672887 6 7 8 9 10 6 C 0.000000 7 H 1.086861 0.000000 8 H 1.084909 1.751275 0.000000 9 C 1.550871 2.156419 2.169101 0.000000 10 H 2.170273 2.493242 3.060030 1.084976 0.000000 11 H 2.155890 2.429987 2.491142 1.086997 1.751392 12 C 2.536316 3.455807 2.765818 1.508842 2.138995 13 H 2.817691 3.793296 2.614265 2.196494 3.073927 14 C 3.614363 4.501835 3.992787 2.506623 2.635891 15 H 3.941863 4.678151 4.554310 2.767223 2.448434 16 H 4.482904 5.441834 4.699303 3.486688 3.706786 11 12 13 14 15 11 H 0.000000 12 C 2.131408 0.000000 13 H 2.560256 1.076938 0.000000 14 C 3.169605 1.315249 2.072124 0.000000 15 H 3.464683 2.092270 3.042104 1.074646 0.000000 16 H 4.077769 2.090462 2.414891 1.073251 1.824584 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 -2.185108 -0.986401 -0.190031 2 1 0 -2.330820 -0.915458 -1.252390 3 1 0 -2.666387 -1.809731 0.302260 4 6 0 -1.456200 -0.112585 0.469855 5 1 0 -1.328170 -0.218613 1.533605 6 6 0 -0.762249 1.075983 -0.148292 7 1 0 -1.188873 1.992552 0.250658 8 1 0 -0.923275 1.081431 -1.221171 9 6 0 0.760359 1.076158 0.146436 10 1 0 0.923051 1.088009 1.219079 11 1 0 1.187126 1.990097 -0.258715 12 6 0 1.454556 -0.114035 -0.468491 13 1 0 1.318159 -0.227986 -1.530662 14 6 0 2.188654 -0.983238 0.191409 15 1 0 2.344711 -0.905140 1.251791 16 1 0 2.664410 -1.810449 -0.299761 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7442655 2.1893594 1.7852717 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 218.7770682773 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= 8.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\a)\coperearrange2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.006163 0.001498 0.004208 Ang= -0.87 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691658823 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0018 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 -0.000256295 0.000187199 0.000017893 2 1 0.000022096 0.000121343 -0.000125398 3 1 0.000036303 -0.000080604 0.000326454 4 6 0.000035032 -0.000269733 -0.001119793 5 1 0.000107150 0.000023348 0.000043773 6 6 0.000080392 -0.000041344 0.000933147 7 1 0.000108139 0.000318901 -0.000017152 8 1 -0.000052540 -0.000003462 -0.000085630 9 6 -0.000230426 0.000066147 0.000093877 10 1 -0.000037777 0.000025638 0.000086997 11 1 0.000087692 -0.000063492 0.000109591 12 6 -0.000346409 -0.000290104 -0.000658291 13 1 0.000083565 -0.000003748 -0.000012428 14 6 0.000351746 -0.000139489 0.000362633 15 1 -0.000038007 0.000032041 0.000009060 16 1 0.000049338 0.000117357 0.000035267 ------------------------------------------------------------------- Cartesian Forces: Max 0.001119793 RMS 0.000274999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000545340 RMS 0.000163927 Search for a local minimum. Step number 6 out of a maximum of 78 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 4 5 6 DE= -8.64D-05 DEPred=-9.28D-05 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 2.4000D+00 4.5027D-01 Trust test= 9.31D-01 RLast= 1.50D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00184 0.00247 0.00284 0.01267 0.01591 Eigenvalues --- 0.02675 0.02688 0.03012 0.03328 0.04020 Eigenvalues --- 0.04421 0.05340 0.05424 0.09036 0.09741 Eigenvalues --- 0.12720 0.13046 0.14526 0.15954 0.16000 Eigenvalues --- 0.16002 0.16016 0.16074 0.19923 0.21205 Eigenvalues --- 0.22016 0.22526 0.27852 0.28582 0.30712 Eigenvalues --- 0.36684 0.37192 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37255 0.37327 0.37439 Eigenvalues --- 0.53920 0.60519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.35884318D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95995 0.04005 Iteration 1 RMS(Cart)= 0.00910443 RMS(Int)= 0.00003902 Iteration 2 RMS(Cart)= 0.00005805 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 -0.00003 0.00002 -0.00017 -0.00015 2.03064 R2 2.02814 0.00002 0.00001 -0.00001 0.00000 2.02813 R3 2.48577 0.00034 -0.00001 0.00089 0.00088 2.48665 R4 2.03459 0.00011 0.00000 0.00022 0.00022 2.03481 R5 2.85115 -0.00024 -0.00016 -0.00001 -0.00017 2.85098 R6 2.05387 -0.00003 -0.00004 0.00004 0.00000 2.05387 R7 2.05018 0.00004 0.00000 0.00001 0.00001 2.05019 R8 2.93072 0.00018 -0.00003 0.00042 0.00039 2.93111 R9 2.05031 -0.00005 -0.00001 -0.00019 -0.00019 2.05011 R10 2.05413 -0.00001 0.00003 -0.00027 -0.00024 2.05389 R11 2.85130 -0.00031 -0.00005 -0.00071 -0.00075 2.85054 R12 2.03512 -0.00008 0.00001 -0.00026 -0.00025 2.03487 R13 2.48546 0.00055 -0.00001 0.00128 0.00126 2.48672 R14 2.03079 -0.00004 0.00000 -0.00012 -0.00012 2.03066 R15 2.02815 0.00003 0.00001 0.00001 0.00002 2.02817 A1 2.03006 -0.00005 -0.00008 0.00028 0.00021 2.03027 A2 2.12610 0.00012 -0.00002 0.00066 0.00064 2.12674 A3 2.12703 -0.00007 0.00009 -0.00095 -0.00086 2.12616 A4 2.08992 -0.00007 0.00005 -0.00042 -0.00038 2.08954 A5 2.18053 0.00007 -0.00009 0.00032 0.00022 2.18075 A6 2.01272 0.00000 0.00002 0.00016 0.00017 2.01289 A7 1.91072 -0.00046 0.00015 -0.00500 -0.00485 1.90587 A8 1.91862 -0.00005 -0.00001 0.00105 0.00104 1.91966 A9 1.95389 0.00051 -0.00031 0.00346 0.00314 1.95703 A10 1.87601 0.00006 -0.00003 -0.00002 -0.00004 1.87597 A11 1.89180 0.00003 0.00030 -0.00118 -0.00087 1.89093 A12 1.91097 -0.00010 -0.00009 0.00150 0.00141 1.91237 A13 1.91251 -0.00009 0.00007 -0.00071 -0.00064 1.91186 A14 1.89096 0.00006 0.00028 -0.00004 0.00024 1.89120 A15 1.95429 0.00030 -0.00016 0.00154 0.00138 1.95566 A16 1.87594 0.00002 -0.00014 0.00050 0.00036 1.87630 A17 1.92042 -0.00012 -0.00006 -0.00071 -0.00077 1.91965 A18 1.90783 -0.00018 0.00002 -0.00061 -0.00059 1.90724 A19 2.01214 0.00005 -0.00005 0.00062 0.00056 2.01270 A20 2.18171 -0.00008 0.00007 -0.00096 -0.00089 2.18082 A21 2.08934 0.00004 -0.00002 0.00035 0.00033 2.08966 A22 2.12715 -0.00003 0.00005 -0.00046 -0.00042 2.12673 A23 2.12606 0.00007 0.00004 0.00008 0.00012 2.12618 A24 2.02998 -0.00004 -0.00009 0.00038 0.00029 2.03027 D1 -3.13598 -0.00004 0.00070 0.00179 0.00248 -3.13350 D2 0.01261 -0.00022 -0.00060 -0.00799 -0.00859 0.00402 D3 0.00475 -0.00020 -0.00009 -0.00214 -0.00223 0.00252 D4 -3.12984 -0.00038 -0.00139 -0.01192 -0.01330 3.14004 D5 2.02040 -0.00003 0.00175 -0.00524 -0.00348 2.01692 D6 -0.03658 0.00021 0.00170 -0.00286 -0.00116 -0.03774 D7 -2.16451 0.00003 0.00204 -0.00786 -0.00582 -2.17034 D8 -1.11446 -0.00021 0.00050 -0.01463 -0.01412 -1.12859 D9 3.11173 0.00003 0.00045 -0.01225 -0.01180 3.09994 D10 0.98380 -0.00015 0.00079 -0.01725 -0.01646 0.96734 D11 -1.02621 0.00018 -0.00092 0.01483 0.01392 -1.01229 D12 -3.06810 0.00017 -0.00095 0.01465 0.01371 -3.05440 D13 1.10973 0.00017 -0.00106 0.01447 0.01342 1.12315 D14 1.08306 -0.00006 -0.00072 0.00998 0.00926 1.09232 D15 -0.95883 -0.00007 -0.00075 0.00979 0.00904 -0.94979 D16 -3.06418 -0.00007 -0.00086 0.00962 0.00875 -3.05543 D17 3.12467 -0.00002 -0.00063 0.01012 0.00949 3.13416 D18 1.08278 -0.00003 -0.00066 0.00994 0.00928 1.09205 D19 -1.02257 -0.00004 -0.00078 0.00976 0.00899 -1.01359 D20 0.97345 0.00003 -0.00151 0.00775 0.00624 0.97969 D21 -2.17032 0.00007 -0.00147 0.01100 0.00953 -2.16079 D22 3.10488 0.00004 -0.00158 0.00739 0.00581 3.11069 D23 -0.03890 0.00008 -0.00154 0.01065 0.00911 -0.02979 D24 -1.12207 -0.00011 -0.00178 0.00723 0.00545 -1.11662 D25 2.01734 -0.00008 -0.00174 0.01048 0.00874 2.02608 D26 0.00649 0.00001 0.00017 -0.00183 -0.00166 0.00483 D27 -3.13595 -0.00012 0.00007 -0.00561 -0.00554 -3.14149 D28 -3.13737 0.00004 0.00021 0.00156 0.00177 -3.13561 D29 0.00337 -0.00008 0.00011 -0.00223 -0.00211 0.00126 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.043411 0.001800 NO RMS Displacement 0.009089 0.001200 NO Predicted change in Energy=-1.195605D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.291224 4.656714 0.916217 2 1 0 -4.364635 4.649975 0.965650 3 1 0 -2.809383 5.584383 1.159332 4 6 0 -2.604686 3.585025 0.582018 5 1 0 -1.529235 3.628269 0.550624 6 6 0 -3.207454 2.247656 0.229589 7 1 0 -2.984108 2.017468 -0.808870 8 1 0 -4.286963 2.289575 0.329289 9 6 0 -2.647998 1.103177 1.114471 10 1 0 -1.569296 1.056836 1.008621 11 1 0 -3.052733 0.161625 0.752598 12 6 0 -3.016536 1.278311 2.566678 13 1 0 -4.071007 1.364788 2.766991 14 6 0 -2.156874 1.330450 3.561616 15 1 0 -1.097292 1.253279 3.400198 16 1 0 -2.475433 1.456704 4.578704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074570 0.000000 3 H 1.073241 1.824675 0.000000 4 C 1.315880 2.092537 2.091082 0.000000 5 H 2.072670 3.042305 2.415717 1.076777 0.000000 6 C 2.506398 2.766223 3.486636 1.508672 2.196718 7 H 3.167943 3.461917 4.077650 2.129734 2.561164 8 H 2.634260 2.445910 3.705128 2.138251 3.073459 9 C 3.616720 3.943192 4.484335 2.538691 2.818801 10 H 3.991578 4.552627 4.696724 2.765097 2.612208 11 H 4.504384 4.681001 5.443433 3.456807 3.792026 12 C 3.770024 3.968473 4.534952 3.070738 3.434944 13 H 3.856190 3.758125 4.688416 3.442914 4.061555 14 C 4.398741 4.757362 4.928761 3.763197 3.839268 15 H 4.750459 5.304724 5.168287 3.956187 3.734597 16 H 4.931469 5.178824 5.370415 4.529896 4.672944 6 7 8 9 10 6 C 0.000000 7 H 1.086861 0.000000 8 H 1.084913 1.751251 0.000000 9 C 1.551077 2.155954 2.170313 0.000000 10 H 2.169909 2.495552 3.060531 1.084873 0.000000 11 H 2.156155 2.426323 2.496135 1.086869 1.751438 12 C 2.537335 3.455681 2.764516 1.508443 2.138013 13 H 2.821983 3.793958 2.616153 2.196410 3.073314 14 C 3.612118 4.500829 3.988124 2.506267 2.633990 15 H 3.936283 4.675501 4.547349 2.766182 2.445612 16 H 4.480654 5.440511 4.693915 3.486498 3.704926 11 12 13 14 15 11 H 0.000000 12 C 2.130537 0.000000 13 H 2.557785 1.076806 0.000000 14 C 3.171640 1.315917 2.072803 0.000000 15 H 3.467743 2.092577 3.042427 1.074581 0.000000 16 H 4.080392 2.091139 2.415907 1.073260 1.824700 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 -2.193780 -0.981791 -0.191786 2 1 0 -2.344126 -0.907453 -1.253186 3 1 0 -2.670260 -1.808400 0.299673 4 6 0 -1.460803 -0.110945 0.468448 5 1 0 -1.326895 -0.222574 1.531020 6 6 0 -0.759161 1.072991 -0.149683 7 1 0 -1.187033 1.989572 0.247896 8 1 0 -0.916713 1.078513 -1.223082 9 6 0 0.762264 1.073489 0.152153 10 1 0 0.919256 1.075563 1.225604 11 1 0 1.189224 1.991791 -0.242449 12 6 0 1.463281 -0.108845 -0.469186 13 1 0 1.338231 -0.211035 -1.533813 14 6 0 2.188360 -0.987141 0.189976 15 1 0 2.331247 -0.921071 1.252964 16 1 0 2.666100 -1.811448 -0.304159 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7556181 2.1800658 1.7806548 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 218.6677218971 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= 8.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\a)\coperearrange2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001594 0.000526 0.000698 Ang= -0.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691663570 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0018 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 0.000233648 -0.000302332 0.000037957 2 1 -0.000004270 0.000039742 -0.000027659 3 1 -0.000032769 0.000089686 -0.000140741 4 6 -0.000310915 -0.000154595 0.000732322 5 1 0.000010534 0.000057846 -0.000182006 6 6 0.000242930 0.000135341 -0.000256727 7 1 -0.000098309 -0.000124883 -0.000119037 8 1 0.000008359 -0.000003209 -0.000022216 9 6 -0.000200752 0.000227731 0.000102214 10 1 0.000024053 -0.000057804 -0.000014122 11 1 0.000051940 -0.000054592 -0.000050224 12 6 0.000342857 0.000191659 0.000104882 13 1 0.000005456 -0.000035327 0.000035250 14 6 -0.000301479 0.000107603 -0.000268839 15 1 -0.000004296 -0.000027644 0.000030687 16 1 0.000033013 -0.000089221 0.000038258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732322 RMS 0.000178251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000413840 RMS 0.000107051 Search for a local minimum. Step number 7 out of a maximum of 78 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 4 5 6 7 DE= -4.75D-06 DEPred=-1.20D-05 R= 3.97D-01 Trust test= 3.97D-01 RLast= 4.92D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00174 0.00245 0.00314 0.01269 0.01713 Eigenvalues --- 0.02685 0.02688 0.03016 0.03671 0.04193 Eigenvalues --- 0.04481 0.05335 0.05396 0.09112 0.09756 Eigenvalues --- 0.12732 0.13080 0.14651 0.15884 0.16001 Eigenvalues --- 0.16007 0.16020 0.16080 0.20537 0.21325 Eigenvalues --- 0.22260 0.22853 0.27747 0.28616 0.31560 Eigenvalues --- 0.36704 0.37145 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37254 0.37380 0.37435 Eigenvalues --- 0.53910 0.60805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.91058789D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62359 0.37198 0.00443 Iteration 1 RMS(Cart)= 0.00364096 RMS(Int)= 0.00000655 Iteration 2 RMS(Cart)= 0.00001053 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03064 0.00000 0.00006 -0.00001 0.00005 2.03069 R2 2.02813 0.00003 0.00000 0.00008 0.00008 2.02821 R3 2.48665 -0.00028 -0.00033 -0.00014 -0.00047 2.48618 R4 2.03481 0.00002 -0.00008 0.00017 0.00009 2.03490 R5 2.85098 -0.00018 0.00005 -0.00081 -0.00077 2.85021 R6 2.05387 0.00012 0.00000 0.00023 0.00022 2.05409 R7 2.05019 -0.00001 0.00000 0.00007 0.00007 2.05026 R8 2.93111 -0.00022 -0.00015 -0.00029 -0.00044 2.93067 R9 2.05011 0.00003 0.00007 0.00004 0.00011 2.05022 R10 2.05389 0.00004 0.00009 0.00010 0.00019 2.05408 R11 2.85054 -0.00006 0.00028 -0.00066 -0.00038 2.85017 R12 2.03487 0.00000 0.00010 -0.00006 0.00003 2.03490 R13 2.48672 -0.00033 -0.00048 -0.00004 -0.00051 2.48621 R14 2.03066 -0.00001 0.00005 -0.00004 0.00001 2.03067 R15 2.02817 0.00002 -0.00001 0.00007 0.00006 2.02823 A1 2.03027 -0.00005 -0.00009 -0.00040 -0.00048 2.02978 A2 2.12674 0.00001 -0.00024 0.00042 0.00018 2.12692 A3 2.12616 0.00004 0.00033 -0.00002 0.00032 2.12648 A4 2.08954 -0.00005 0.00015 -0.00027 -0.00012 2.08942 A5 2.18075 0.00008 -0.00009 0.00048 0.00039 2.18114 A6 2.01289 -0.00004 -0.00006 -0.00020 -0.00026 2.01262 A7 1.90587 0.00024 0.00184 -0.00045 0.00140 1.90727 A8 1.91966 0.00008 -0.00039 0.00019 -0.00020 1.91946 A9 1.95703 -0.00041 -0.00122 -0.00006 -0.00128 1.95575 A10 1.87597 -0.00009 0.00001 -0.00038 -0.00037 1.87560 A11 1.89093 0.00010 0.00036 0.00051 0.00087 1.89180 A12 1.91237 0.00009 -0.00054 0.00018 -0.00036 1.91202 A13 1.91186 0.00005 0.00025 -0.00017 0.00008 1.91195 A14 1.89120 0.00004 -0.00006 0.00061 0.00055 1.89175 A15 1.95566 -0.00013 -0.00054 0.00035 -0.00019 1.95548 A16 1.87630 -0.00006 -0.00015 -0.00049 -0.00064 1.87566 A17 1.91965 0.00002 0.00028 -0.00052 -0.00024 1.91941 A18 1.90724 0.00008 0.00022 0.00020 0.00043 1.90767 A19 2.01270 -0.00001 -0.00022 0.00000 -0.00022 2.01249 A20 2.18082 0.00008 0.00034 0.00014 0.00049 2.18130 A21 2.08966 -0.00007 -0.00013 -0.00014 -0.00027 2.08940 A22 2.12673 0.00001 0.00016 0.00000 0.00017 2.12690 A23 2.12618 0.00004 -0.00004 0.00037 0.00033 2.12650 A24 2.03027 -0.00005 -0.00012 -0.00037 -0.00049 2.02978 D1 -3.13350 -0.00011 -0.00086 -0.00323 -0.00408 -3.13758 D2 0.00402 0.00004 0.00317 -0.00174 0.00142 0.00544 D3 0.00252 0.00006 0.00083 -0.00179 -0.00096 0.00156 D4 3.14004 0.00022 0.00485 -0.00031 0.00454 -3.13861 D5 2.01692 -0.00003 0.00151 0.00238 0.00389 2.02081 D6 -0.03774 -0.00011 0.00062 0.00299 0.00362 -0.03412 D7 -2.17034 0.00000 0.00242 0.00267 0.00509 -2.16524 D8 -1.12859 0.00012 0.00537 0.00380 0.00918 -1.11941 D9 3.09994 0.00004 0.00449 0.00442 0.00891 3.10885 D10 0.96734 0.00015 0.00628 0.00410 0.01038 0.97772 D11 -1.01229 -0.00008 -0.00534 0.00109 -0.00425 -1.01654 D12 -3.05440 -0.00006 -0.00526 0.00142 -0.00384 -3.05824 D13 1.12315 -0.00011 -0.00517 0.00054 -0.00463 1.11853 D14 1.09232 0.00003 -0.00356 0.00083 -0.00273 1.08959 D15 -0.94979 0.00005 -0.00349 0.00116 -0.00232 -0.95211 D16 -3.05543 0.00000 -0.00339 0.00028 -0.00311 -3.05854 D17 3.13416 0.00003 -0.00364 0.00076 -0.00288 3.13128 D18 1.09205 0.00004 -0.00356 0.00109 -0.00247 1.08958 D19 -1.01359 0.00000 -0.00347 0.00021 -0.00325 -1.01684 D20 0.97969 0.00004 -0.00251 0.00303 0.00051 0.98020 D21 -2.16079 -0.00001 -0.00375 0.00213 -0.00162 -2.16242 D22 3.11069 0.00003 -0.00236 0.00268 0.00032 3.11101 D23 -0.02979 -0.00002 -0.00360 0.00178 -0.00181 -0.03161 D24 -1.11662 0.00001 -0.00225 0.00190 -0.00035 -1.11697 D25 2.02608 -0.00003 -0.00348 0.00100 -0.00248 2.02360 D26 0.00483 0.00000 0.00064 0.00022 0.00087 0.00570 D27 -3.14149 0.00010 0.00209 0.00076 0.00285 -3.13864 D28 -3.13561 -0.00005 -0.00064 -0.00071 -0.00135 -3.13696 D29 0.00126 0.00005 0.00081 -0.00018 0.00063 0.00189 Item Value Threshold Converged? Maximum Force 0.000414 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.013651 0.001800 NO RMS Displacement 0.003643 0.001200 NO Predicted change in Energy=-3.471001D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.291362 4.653742 0.920822 2 1 0 -4.364668 4.645881 0.972874 3 1 0 -2.810387 5.582413 1.162006 4 6 0 -2.604562 3.583709 0.582851 5 1 0 -1.529362 3.629398 0.545330 6 6 0 -3.206063 2.247011 0.227460 7 1 0 -2.981000 2.016832 -0.810752 8 1 0 -4.285811 2.288700 0.325048 9 6 0 -2.648609 1.103292 1.114178 10 1 0 -1.569920 1.054925 1.008503 11 1 0 -3.054285 0.161368 0.754025 12 6 0 -3.016564 1.281992 2.565892 13 1 0 -4.070935 1.370344 2.766004 14 6 0 -2.157435 1.332818 3.560999 15 1 0 -1.097956 1.252587 3.400369 16 1 0 -2.475939 1.459225 4.578118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074596 0.000000 3 H 1.073283 1.824460 0.000000 4 C 1.315632 2.092438 2.091077 0.000000 5 H 2.072419 3.042202 2.415696 1.076825 0.000000 6 C 2.506068 2.766330 3.486380 1.508266 2.196214 7 H 3.169853 3.465221 4.078512 2.130479 2.558628 8 H 2.633875 2.445853 3.704851 2.137781 3.073110 9 C 3.613338 3.938878 4.482297 2.537068 2.820906 10 H 3.990305 4.550478 4.696858 2.765215 2.616120 11 H 4.501716 4.677163 5.441844 3.456005 3.794229 12 C 3.761711 3.958641 4.528469 3.065958 3.435805 13 H 3.846183 3.745762 4.680097 3.437351 4.061318 14 C 4.391453 4.748331 4.923471 3.759760 3.842267 15 H 4.746266 5.298923 5.166245 3.955047 3.739865 16 H 4.923989 5.169125 5.364919 4.526824 4.676435 6 7 8 9 10 6 C 0.000000 7 H 1.086978 0.000000 8 H 1.084951 1.751138 0.000000 9 C 1.550844 2.156477 2.169873 0.000000 10 H 2.169807 2.495216 3.060291 1.084932 0.000000 11 H 2.156436 2.428301 2.495239 1.086970 1.751155 12 C 2.536816 3.455861 2.765109 1.508243 2.137709 13 H 2.821480 3.794613 2.616833 2.196100 3.073007 14 C 3.612181 4.500926 3.989370 2.506166 2.633939 15 H 3.937048 4.675838 4.549016 2.766493 2.445985 16 H 4.481285 5.441133 4.695985 3.486457 3.704927 11 12 13 14 15 11 H 0.000000 12 C 2.130746 0.000000 13 H 2.557979 1.076824 0.000000 14 C 3.171078 1.315646 2.072416 0.000000 15 H 3.467148 2.092433 3.042185 1.074586 0.000000 16 H 4.079535 2.091110 2.415713 1.073292 1.824454 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 -2.188068 -0.984836 -0.191484 2 1 0 -2.336023 -0.913370 -1.253444 3 1 0 -2.666106 -1.810142 0.300743 4 6 0 -1.459169 -0.110806 0.468565 5 1 0 -1.330841 -0.217728 1.532356 6 6 0 -0.760448 1.074414 -0.149423 7 1 0 -1.188439 1.990915 0.248533 8 1 0 -0.919239 1.080113 -1.222676 9 6 0 0.761202 1.074619 0.150072 10 1 0 0.919911 1.079461 1.223322 11 1 0 1.188740 1.991659 -0.247110 12 6 0 1.460004 -0.110097 -0.468733 13 1 0 1.333415 -0.214915 -1.532940 14 6 0 2.186699 -0.986243 0.190971 15 1 0 2.332418 -0.917226 1.253391 16 1 0 2.664849 -1.811063 -0.301979 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7468665 2.1859353 1.7835933 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 218.7359566994 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\a)\coperearrange2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000619 -0.000025 -0.000332 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691666907 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0018 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 -0.000005059 0.000048580 -0.000019329 2 1 0.000006300 -0.000013670 0.000037131 3 1 0.000000272 0.000003131 -0.000003470 4 6 0.000023714 -0.000023124 -0.000018627 5 1 -0.000000070 0.000008235 0.000037681 6 6 -0.000022668 -0.000020720 -0.000031214 7 1 -0.000014784 -0.000026684 0.000008868 8 1 0.000003344 -0.000007390 -0.000006129 9 6 0.000040839 0.000051465 -0.000029838 10 1 0.000010822 -0.000010313 -0.000017286 11 1 0.000010093 0.000010139 0.000011295 12 6 -0.000060953 -0.000041489 -0.000000474 13 1 0.000002820 0.000019851 0.000025953 14 6 0.000001935 -0.000013986 0.000017361 15 1 0.000004442 0.000006668 -0.000003993 16 1 -0.000001049 0.000009307 -0.000007929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060953 RMS 0.000022199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000044056 RMS 0.000016029 Search for a local minimum. Step number 8 out of a maximum of 78 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 4 5 6 7 8 DE= -3.34D-06 DEPred=-3.47D-06 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 2.4000D+00 6.7054D-02 Trust test= 9.61D-01 RLast= 2.24D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.00233 0.00321 0.01274 0.01756 Eigenvalues --- 0.02687 0.02722 0.03017 0.03997 0.04266 Eigenvalues --- 0.04496 0.05337 0.05364 0.09081 0.09744 Eigenvalues --- 0.12744 0.13033 0.14828 0.15804 0.15979 Eigenvalues --- 0.16001 0.16021 0.16046 0.20566 0.21559 Eigenvalues --- 0.22029 0.22626 0.28056 0.28665 0.31397 Eigenvalues --- 0.36702 0.37133 0.37226 0.37229 0.37230 Eigenvalues --- 0.37230 0.37232 0.37271 0.37401 0.37454 Eigenvalues --- 0.53937 0.61629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-5.31013020D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.79123 0.12191 0.07868 0.00819 Iteration 1 RMS(Cart)= 0.00126158 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03069 0.00000 0.00001 -0.00002 -0.00001 2.03068 R2 2.02821 0.00000 -0.00001 0.00002 0.00001 2.02822 R3 2.48618 0.00003 0.00002 0.00003 0.00005 2.48624 R4 2.03490 0.00000 -0.00004 0.00003 -0.00001 2.03490 R5 2.85021 0.00004 0.00014 -0.00003 0.00011 2.85032 R6 2.05409 -0.00001 -0.00005 0.00003 -0.00002 2.05407 R7 2.05026 0.00000 -0.00002 0.00000 -0.00002 2.05024 R8 2.93067 -0.00002 0.00005 -0.00012 -0.00007 2.93060 R9 2.05022 0.00001 -0.00001 0.00003 0.00002 2.05024 R10 2.05408 -0.00002 -0.00001 -0.00002 -0.00004 2.05404 R11 2.85017 0.00004 0.00013 0.00000 0.00014 2.85031 R12 2.03490 0.00000 0.00002 -0.00002 -0.00001 2.03490 R13 2.48621 0.00001 -0.00001 0.00001 0.00001 2.48622 R14 2.03067 0.00000 0.00001 0.00000 0.00000 2.03068 R15 2.02823 -0.00001 -0.00001 0.00000 -0.00001 2.02822 A1 2.02978 0.00000 0.00007 -0.00005 0.00002 2.02980 A2 2.12692 0.00000 -0.00010 0.00006 -0.00003 2.12688 A3 2.12648 0.00000 0.00003 -0.00001 0.00002 2.12650 A4 2.08942 -0.00003 0.00007 -0.00022 -0.00015 2.08927 A5 2.18114 0.00002 -0.00012 0.00017 0.00005 2.18119 A6 2.01262 0.00001 0.00005 0.00005 0.00009 2.01272 A7 1.90727 0.00003 0.00016 0.00010 0.00026 1.90753 A8 1.91946 0.00002 -0.00005 0.00015 0.00010 1.91956 A9 1.95575 -0.00004 -0.00007 -0.00017 -0.00024 1.95551 A10 1.87560 -0.00001 0.00007 -0.00014 -0.00007 1.87554 A11 1.89180 0.00000 -0.00004 0.00002 -0.00003 1.89177 A12 1.91202 0.00001 -0.00007 0.00005 -0.00002 1.91200 A13 1.91195 0.00000 0.00005 0.00003 0.00008 1.91203 A14 1.89175 0.00000 -0.00008 0.00007 -0.00001 1.89174 A15 1.95548 0.00000 -0.00011 0.00016 0.00004 1.95552 A16 1.87566 -0.00001 0.00007 -0.00019 -0.00012 1.87554 A17 1.91941 0.00002 0.00010 0.00008 0.00018 1.91959 A18 1.90767 -0.00001 -0.00003 -0.00015 -0.00019 1.90748 A19 2.01249 0.00004 -0.00001 0.00023 0.00022 2.01270 A20 2.18130 -0.00002 -0.00001 -0.00007 -0.00008 2.18122 A21 2.08940 -0.00002 0.00002 -0.00016 -0.00013 2.08926 A22 2.12690 0.00000 0.00001 -0.00003 -0.00002 2.12688 A23 2.12650 0.00000 -0.00007 0.00006 -0.00001 2.12649 A24 2.02978 0.00000 0.00006 -0.00003 0.00003 2.02981 D1 -3.13758 0.00004 0.00078 0.00025 0.00103 -3.13655 D2 0.00544 0.00003 0.00033 0.00025 0.00058 0.00602 D3 0.00156 0.00001 0.00038 0.00000 0.00038 0.00194 D4 -3.13861 0.00000 -0.00008 0.00001 -0.00007 -3.13867 D5 2.02081 0.00002 -0.00015 0.00181 0.00166 2.02246 D6 -0.03412 0.00000 -0.00031 0.00183 0.00153 -0.03260 D7 -2.16524 0.00001 -0.00014 0.00178 0.00164 -2.16360 D8 -1.11941 0.00001 -0.00059 0.00181 0.00123 -1.11819 D9 3.10885 -0.00001 -0.00074 0.00184 0.00110 3.10994 D10 0.97772 -0.00001 -0.00058 0.00179 0.00121 0.97894 D11 -1.01654 -0.00001 -0.00051 0.00148 0.00097 -1.01557 D12 -3.05824 0.00000 -0.00058 0.00166 0.00108 -3.05716 D13 1.11853 0.00001 -0.00042 0.00170 0.00129 1.11981 D14 1.08959 0.00000 -0.00038 0.00151 0.00113 1.09072 D15 -0.95211 0.00001 -0.00045 0.00169 0.00123 -0.95088 D16 -3.05854 0.00002 -0.00029 0.00173 0.00144 -3.05709 D17 3.13128 -0.00001 -0.00035 0.00138 0.00102 3.13231 D18 1.08958 0.00000 -0.00043 0.00155 0.00113 1.09071 D19 -1.01684 0.00001 -0.00026 0.00160 0.00134 -1.01550 D20 0.98020 -0.00001 -0.00096 -0.00065 -0.00160 0.97860 D21 -2.16242 0.00000 -0.00079 -0.00036 -0.00115 -2.16357 D22 3.11101 0.00000 -0.00089 -0.00045 -0.00134 3.10966 D23 -0.03161 0.00001 -0.00073 -0.00017 -0.00089 -0.03250 D24 -1.11697 -0.00001 -0.00076 -0.00073 -0.00150 -1.11847 D25 2.02360 0.00000 -0.00060 -0.00045 -0.00105 2.02255 D26 0.00570 0.00000 0.00000 -0.00003 -0.00003 0.00566 D27 -3.13864 -0.00001 -0.00010 -0.00028 -0.00038 -3.13902 D28 -3.13696 0.00001 0.00017 0.00026 0.00044 -3.13652 D29 0.00189 0.00000 0.00008 0.00001 0.00009 0.00198 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005866 0.001800 NO RMS Displacement 0.001262 0.001200 NO Predicted change in Energy=-1.360005D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.291021 4.653461 0.921324 2 1 0 -4.364186 4.645035 0.975978 3 1 0 -2.809907 5.582228 1.161875 4 6 0 -2.604503 3.583733 0.581710 5 1 0 -1.529384 3.629841 0.542536 6 6 0 -3.206187 2.246841 0.227116 7 1 0 -2.981765 2.016015 -0.811078 8 1 0 -4.285875 2.288421 0.325302 9 6 0 -2.648085 1.103739 1.114160 10 1 0 -1.569328 1.056063 1.008753 11 1 0 -3.052923 0.161455 0.754066 12 6 0 -3.016798 1.282202 2.565786 13 1 0 -4.071183 1.371176 2.765535 14 6 0 -2.158105 1.332627 3.561297 15 1 0 -1.098573 1.252182 3.401112 16 1 0 -2.477034 1.459215 4.578254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074588 0.000000 3 H 1.073287 1.824464 0.000000 4 C 1.315660 2.092437 2.091115 0.000000 5 H 2.072352 3.042136 2.415602 1.076820 0.000000 6 C 2.506180 2.766422 3.486491 1.508324 2.196326 7 H 3.170643 3.466469 4.079210 2.130710 2.558539 8 H 2.634082 2.446047 3.705064 2.137894 3.073247 9 C 3.612628 3.937623 4.481666 2.536882 2.821247 10 H 3.989128 4.548959 4.695599 2.764610 2.615968 11 H 4.501420 4.676660 5.441521 3.455832 3.794156 12 C 3.760962 3.956209 4.528133 3.066527 3.437637 13 H 3.844887 3.742528 4.679262 3.437389 4.062515 14 C 4.391001 4.745810 4.923533 3.760942 3.845179 15 H 4.746038 5.296882 5.166444 3.956385 3.743036 16 H 4.923304 5.165964 5.364857 4.527934 4.679388 6 7 8 9 10 6 C 0.000000 7 H 1.086965 0.000000 8 H 1.084941 1.751077 0.000000 9 C 1.550809 2.156416 2.169822 0.000000 10 H 2.169842 2.495651 3.060300 1.084942 0.000000 11 H 2.156386 2.427784 2.495595 1.086951 1.751069 12 C 2.536883 3.455853 2.764562 1.508316 2.137910 13 H 2.821095 3.794049 2.615753 2.196308 3.073248 14 C 3.612620 4.501455 3.989061 2.506182 2.634127 15 H 3.937719 4.676794 4.548988 2.766437 2.446110 16 H 4.481565 5.441478 4.695433 3.486484 3.705104 11 12 13 14 15 11 H 0.000000 12 C 2.130660 0.000000 13 H 2.558571 1.076821 0.000000 14 C 3.170629 1.315651 2.072339 0.000000 15 H 3.466414 2.092429 3.042126 1.074588 0.000000 16 H 4.079246 2.091102 2.415577 1.073286 1.824468 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 -2.187156 -0.985740 -0.191229 2 1 0 -2.332822 -0.916512 -1.253645 3 1 0 -2.665556 -1.810484 0.301595 4 6 0 -1.459903 -0.110106 0.468567 5 1 0 -1.333146 -0.215431 1.532701 6 6 0 -0.760705 1.074478 -0.150242 7 1 0 -1.188599 1.991557 0.246454 8 1 0 -0.918795 1.079175 -1.223592 9 6 0 0.760720 1.074484 0.150210 10 1 0 0.918839 1.079282 1.223557 11 1 0 1.188594 1.991512 -0.246583 12 6 0 1.459926 -0.110111 -0.468550 13 1 0 1.332894 -0.215645 -1.532631 14 6 0 2.187156 -0.985746 0.191251 15 1 0 2.333073 -0.916336 1.253621 16 1 0 2.665291 -1.810671 -0.301525 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7459923 2.1860399 1.7836363 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 218.7340566169 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\a)\coperearrange2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000239 0.000075 -0.000109 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691667015 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0018 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 0.000003111 -0.000003615 0.000012916 2 1 -0.000001934 0.000002869 -0.000007167 3 1 0.000000992 -0.000002910 0.000002350 4 6 -0.000014212 0.000003398 -0.000021073 5 1 0.000002751 -0.000002782 -0.000000755 6 6 0.000010008 0.000001578 0.000011536 7 1 0.000002730 0.000003519 0.000004782 8 1 -0.000002368 0.000003281 0.000000234 9 6 -0.000008968 -0.000009845 0.000002228 10 1 0.000001358 0.000000907 0.000004295 11 1 -0.000001601 -0.000006882 -0.000004367 12 6 0.000004808 0.000019575 -0.000011257 13 1 -0.000004075 -0.000007320 -0.000001385 14 6 0.000005950 0.000005300 0.000006626 15 1 0.000002008 -0.000001225 0.000001426 16 1 -0.000000557 -0.000005849 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021073 RMS 0.000006867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010558 RMS 0.000003752 Search for a local minimum. Step number 9 out of a maximum of 78 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 4 5 6 7 8 9 DE= -1.08D-07 DEPred=-1.36D-07 R= 7.92D-01 Trust test= 7.92D-01 RLast= 6.07D-03 DXMaxT set to 1.43D+00 ITU= 0 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00193 0.00212 0.00328 0.01339 0.01743 Eigenvalues --- 0.02687 0.02779 0.03204 0.04213 0.04387 Eigenvalues --- 0.04504 0.05337 0.05365 0.09119 0.09798 Eigenvalues --- 0.12796 0.13049 0.14970 0.15783 0.15994 Eigenvalues --- 0.16009 0.16023 0.16207 0.20518 0.21311 Eigenvalues --- 0.22228 0.22694 0.28281 0.28928 0.31399 Eigenvalues --- 0.36689 0.37154 0.37215 0.37229 0.37230 Eigenvalues --- 0.37231 0.37242 0.37350 0.37400 0.37499 Eigenvalues --- 0.54102 0.61487 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.11230782D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.91553 0.10848 -0.01095 -0.01490 0.00185 Iteration 1 RMS(Cart)= 0.00035054 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R2 2.02822 0.00000 0.00000 0.00000 0.00000 2.02822 R3 2.48624 0.00000 0.00000 0.00001 0.00000 2.48624 R4 2.03490 0.00000 0.00001 0.00000 0.00001 2.03490 R5 2.85032 -0.00001 -0.00004 0.00002 -0.00002 2.85030 R6 2.05407 0.00000 0.00001 -0.00002 -0.00001 2.05406 R7 2.05024 0.00000 0.00000 0.00000 0.00001 2.05025 R8 2.93060 0.00000 0.00000 0.00000 0.00000 2.93060 R9 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 R10 2.05404 0.00001 0.00001 0.00001 0.00002 2.05405 R11 2.85031 -0.00001 -0.00003 0.00003 -0.00001 2.85030 R12 2.03490 0.00000 0.00000 0.00001 0.00001 2.03490 R13 2.48622 0.00001 0.00000 0.00002 0.00002 2.48624 R14 2.03068 0.00000 0.00000 0.00001 0.00001 2.03068 R15 2.02822 0.00000 0.00000 -0.00001 0.00000 2.02821 A1 2.02980 0.00000 -0.00001 0.00002 0.00000 2.02980 A2 2.12688 0.00000 0.00001 0.00000 0.00001 2.12690 A3 2.12650 0.00000 0.00000 -0.00001 -0.00002 2.12648 A4 2.08927 0.00000 0.00001 -0.00002 -0.00002 2.08926 A5 2.18119 0.00001 0.00000 0.00004 0.00004 2.18124 A6 2.01272 -0.00001 -0.00001 -0.00002 -0.00003 2.01269 A7 1.90753 0.00000 -0.00004 0.00003 -0.00002 1.90751 A8 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A9 1.95551 0.00001 0.00002 -0.00001 0.00000 1.95552 A10 1.87554 0.00000 0.00000 0.00001 0.00001 1.87554 A11 1.89177 0.00000 0.00003 -0.00004 -0.00002 1.89175 A12 1.91200 0.00000 0.00001 0.00002 0.00002 1.91202 A13 1.91203 0.00000 -0.00001 0.00000 -0.00001 1.91202 A14 1.89174 0.00000 0.00003 -0.00001 0.00002 1.89177 A15 1.95552 0.00000 0.00000 -0.00001 -0.00001 1.95551 A16 1.87554 0.00000 -0.00001 0.00000 0.00000 1.87554 A17 1.91959 0.00000 -0.00003 0.00000 -0.00003 1.91956 A18 1.90748 0.00000 0.00002 0.00001 0.00003 1.90751 A19 2.01270 0.00000 -0.00002 0.00002 0.00000 2.01270 A20 2.18122 0.00000 0.00001 0.00000 0.00001 2.18123 A21 2.08926 0.00000 0.00001 -0.00001 0.00000 2.08926 A22 2.12688 0.00000 0.00000 0.00001 0.00001 2.12690 A23 2.12649 0.00000 0.00001 -0.00002 -0.00001 2.12648 A24 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02980 D1 -3.13655 0.00000 -0.00012 0.00010 -0.00002 -3.13657 D2 0.00602 -0.00001 -0.00015 -0.00016 -0.00031 0.00571 D3 0.00194 0.00000 -0.00009 0.00020 0.00012 0.00205 D4 -3.13867 0.00000 -0.00012 -0.00005 -0.00018 -3.13885 D5 2.02246 0.00000 -0.00001 0.00049 0.00048 2.02294 D6 -0.03260 0.00000 0.00002 0.00046 0.00049 -0.03211 D7 -2.16360 0.00000 0.00000 0.00045 0.00045 -2.16315 D8 -1.11819 0.00000 -0.00004 0.00024 0.00020 -1.11799 D9 3.10994 0.00000 -0.00001 0.00021 0.00020 3.11014 D10 0.97894 0.00000 -0.00003 0.00020 0.00017 0.97911 D11 -1.01557 0.00000 -0.00004 0.00026 0.00021 -1.01535 D12 -3.05716 0.00000 -0.00005 0.00025 0.00021 -3.05695 D13 1.11981 0.00000 -0.00009 0.00026 0.00016 1.11998 D14 1.09072 0.00000 -0.00007 0.00026 0.00018 1.09090 D15 -0.95088 0.00000 -0.00008 0.00025 0.00017 -0.95070 D16 -3.05709 0.00000 -0.00012 0.00026 0.00013 -3.05696 D17 3.13231 0.00000 -0.00006 0.00026 0.00019 3.13250 D18 1.09071 0.00000 -0.00006 0.00025 0.00019 1.09090 D19 -1.01550 0.00000 -0.00011 0.00025 0.00015 -1.01536 D20 0.97860 0.00001 0.00016 0.00048 0.00064 0.97923 D21 -2.16357 0.00000 0.00011 0.00018 0.00030 -2.16327 D22 3.10966 0.00000 0.00012 0.00048 0.00060 3.11026 D23 -0.03250 0.00000 0.00008 0.00018 0.00026 -0.03224 D24 -1.11847 0.00000 0.00011 0.00049 0.00060 -1.11787 D25 2.02255 0.00000 0.00006 0.00019 0.00026 2.02281 D26 0.00566 0.00000 0.00001 0.00014 0.00015 0.00581 D27 -3.13902 0.00001 0.00003 0.00029 0.00033 -3.13870 D28 -3.13652 0.00000 -0.00004 -0.00017 -0.00021 -3.13673 D29 0.00198 0.00000 -0.00001 -0.00002 -0.00003 0.00195 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001575 0.001800 YES RMS Displacement 0.000351 0.001200 YES Predicted change in Energy=-9.101159D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.087 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0849 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0849 -DE/DX = 0.0 ! ! R10 R(9,11) 1.087 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3157 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2989 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8615 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8394 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7065 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9732 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3203 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.2933 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9825 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.0426 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4603 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3905 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.5495 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.551 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.389 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.043 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4606 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9842 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.2907 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3193 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.9747 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.706 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8615 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8389 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2994 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.7112 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.3451 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1111 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.8326 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 115.8785 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -1.8676 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -123.9652 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -64.0674 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 178.1866 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 56.089 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.1876 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -175.1624 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 64.1605 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 62.4935 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -54.4814 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -175.1584 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 179.4679 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.4931 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.184 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 56.0694 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -123.9633 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 178.1705 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -1.8622 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -64.0836 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 115.8837 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.3245 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.8527 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.7096 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1132 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.291021 4.653461 0.921324 2 1 0 -4.364186 4.645035 0.975978 3 1 0 -2.809907 5.582228 1.161875 4 6 0 -2.604503 3.583733 0.581710 5 1 0 -1.529384 3.629841 0.542536 6 6 0 -3.206187 2.246841 0.227116 7 1 0 -2.981765 2.016015 -0.811078 8 1 0 -4.285875 2.288421 0.325302 9 6 0 -2.648085 1.103739 1.114160 10 1 0 -1.569328 1.056063 1.008753 11 1 0 -3.052923 0.161455 0.754066 12 6 0 -3.016798 1.282202 2.565786 13 1 0 -4.071183 1.371176 2.765535 14 6 0 -2.158105 1.332627 3.561297 15 1 0 -1.098573 1.252182 3.401112 16 1 0 -2.477034 1.459215 4.578254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074588 0.000000 3 H 1.073287 1.824464 0.000000 4 C 1.315660 2.092437 2.091115 0.000000 5 H 2.072352 3.042136 2.415602 1.076820 0.000000 6 C 2.506180 2.766422 3.486491 1.508324 2.196326 7 H 3.170643 3.466469 4.079210 2.130710 2.558539 8 H 2.634082 2.446047 3.705064 2.137894 3.073247 9 C 3.612628 3.937623 4.481666 2.536882 2.821247 10 H 3.989128 4.548959 4.695599 2.764610 2.615968 11 H 4.501420 4.676660 5.441521 3.455832 3.794156 12 C 3.760962 3.956209 4.528133 3.066527 3.437637 13 H 3.844887 3.742528 4.679262 3.437389 4.062515 14 C 4.391001 4.745810 4.923533 3.760942 3.845179 15 H 4.746038 5.296882 5.166444 3.956385 3.743036 16 H 4.923304 5.165964 5.364857 4.527934 4.679388 6 7 8 9 10 6 C 0.000000 7 H 1.086965 0.000000 8 H 1.084941 1.751077 0.000000 9 C 1.550809 2.156416 2.169822 0.000000 10 H 2.169842 2.495651 3.060300 1.084942 0.000000 11 H 2.156386 2.427784 2.495595 1.086951 1.751069 12 C 2.536883 3.455853 2.764562 1.508316 2.137910 13 H 2.821095 3.794049 2.615753 2.196308 3.073248 14 C 3.612620 4.501455 3.989061 2.506182 2.634127 15 H 3.937719 4.676794 4.548988 2.766437 2.446110 16 H 4.481565 5.441478 4.695433 3.486484 3.705104 11 12 13 14 15 11 H 0.000000 12 C 2.130660 0.000000 13 H 2.558571 1.076821 0.000000 14 C 3.170629 1.315651 2.072339 0.000000 15 H 3.466414 2.092429 3.042126 1.074588 0.000000 16 H 4.079246 2.091102 2.415577 1.073286 1.824468 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 -2.187156 -0.985740 -0.191229 2 1 0 -2.332822 -0.916512 -1.253645 3 1 0 -2.665556 -1.810484 0.301595 4 6 0 -1.459903 -0.110106 0.468567 5 1 0 -1.333146 -0.215431 1.532701 6 6 0 -0.760705 1.074478 -0.150242 7 1 0 -1.188599 1.991557 0.246454 8 1 0 -0.918795 1.079175 -1.223592 9 6 0 0.760720 1.074484 0.150210 10 1 0 0.918839 1.079282 1.223557 11 1 0 1.188594 1.991512 -0.246583 12 6 0 1.459926 -0.110111 -0.468550 13 1 0 1.332894 -0.215645 -1.532631 14 6 0 2.187156 -0.985746 0.191251 15 1 0 2.333073 -0.916336 1.253621 16 1 0 2.665291 -1.810671 -0.301525 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7459923 2.1860399 1.7836363 ********************************************************************** 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 -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75869 -0.75498 -0.64665 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59900 -0.55351 -0.52384 -0.49998 -0.47376 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19002 0.19678 0.28444 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32441 0.33118 0.35707 0.36485 0.37662 Alpha virt. eigenvalues -- 0.38332 0.38906 0.44021 0.50063 0.52804 Alpha virt. eigenvalues -- 0.59279 0.61876 0.84679 0.90496 0.93241 Alpha virt. eigenvalues -- 0.94759 0.94785 1.01700 1.02380 1.05184 Alpha virt. eigenvalues -- 1.08796 1.09197 1.12181 1.12277 1.14999 Alpha virt. eigenvalues -- 1.19762 1.23009 1.27925 1.30674 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37258 1.40327 1.40431 1.44115 Alpha virt. eigenvalues -- 1.46235 1.48697 1.62135 1.62819 1.65839 Alpha virt. eigenvalues -- 1.72974 1.76955 1.97848 2.18683 2.25550 Alpha virt. eigenvalues -- 2.49059 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187670 0.399979 0.396372 0.549009 -0.040203 -0.078348 2 H 0.399979 0.472005 -0.021818 -0.055070 0.002328 -0.001964 3 H 0.396372 -0.021818 0.467184 -0.051143 -0.002165 0.002631 4 C 0.549009 -0.055070 -0.051143 5.266733 0.398150 0.267079 5 H -0.040203 0.002328 -0.002165 0.398150 0.461005 -0.041257 6 C -0.078348 -0.001964 0.002631 0.267079 -0.041257 5.458617 7 H 0.000530 0.000080 -0.000064 -0.048812 -0.000153 0.387704 8 H 0.001955 0.002358 0.000056 -0.050529 0.002267 0.391221 9 C 0.000850 0.000001 -0.000071 -0.090293 -0.000405 0.248424 10 H 0.000080 0.000004 0.000001 -0.001257 0.001945 -0.041197 11 H -0.000049 0.000000 0.000001 0.003923 -0.000024 -0.045027 12 C 0.000695 0.000027 0.000006 0.001766 0.000186 -0.090287 13 H 0.000060 0.000028 0.000001 0.000186 0.000019 -0.000406 14 C -0.000064 0.000000 0.000004 0.000695 0.000060 0.000848 15 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 16 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 7 8 9 10 11 12 1 C 0.000530 0.001955 0.000850 0.000080 -0.000049 0.000695 2 H 0.000080 0.002358 0.000001 0.000004 0.000000 0.000027 3 H -0.000064 0.000056 -0.000071 0.000001 0.000001 0.000006 4 C -0.048812 -0.050529 -0.090293 -0.001257 0.003923 0.001766 5 H -0.000153 0.002267 -0.000405 0.001945 -0.000024 0.000186 6 C 0.387704 0.391221 0.248424 -0.041197 -0.045027 -0.090287 7 H 0.503800 -0.023225 -0.045024 -0.001295 -0.001408 0.003922 8 H -0.023225 0.501011 -0.041201 0.002908 -0.001295 -0.001257 9 C -0.045024 -0.041201 5.458634 0.391221 0.387697 0.267079 10 H -0.001295 0.002908 0.391221 0.501005 -0.023225 -0.050524 11 H -0.001408 -0.001295 0.387697 -0.023225 0.503818 -0.048821 12 C 0.003922 -0.001257 0.267079 -0.050524 -0.048821 5.266732 13 H -0.000024 0.001946 -0.041260 0.002267 -0.000152 0.398152 14 C -0.000049 0.000080 -0.078348 0.001954 0.000531 0.549010 15 H 0.000000 0.000004 -0.001964 0.002358 0.000080 -0.055071 16 H 0.000001 0.000001 0.002631 0.000056 -0.000064 -0.051145 13 14 15 16 1 C 0.000060 -0.000064 0.000000 0.000004 2 H 0.000028 0.000000 0.000000 0.000000 3 H 0.000001 0.000004 0.000000 0.000000 4 C 0.000186 0.000695 0.000027 0.000006 5 H 0.000019 0.000060 0.000028 0.000001 6 C -0.000406 0.000848 0.000001 -0.000071 7 H -0.000024 -0.000049 0.000000 0.000001 8 H 0.001946 0.000080 0.000004 0.000001 9 C -0.041260 -0.078348 -0.001964 0.002631 10 H 0.002267 0.001954 0.002358 0.000056 11 H -0.000152 0.000531 0.000080 -0.000064 12 C 0.398152 0.549010 -0.055071 -0.051145 13 H 0.461010 -0.040204 0.002328 -0.002165 14 C -0.040204 5.187667 0.399980 0.396374 15 H 0.002328 0.399980 0.472005 -0.021818 16 H -0.002165 0.396374 -0.021818 0.467184 Mulliken charges: 1 1 C -0.418541 2 H 0.202042 3 H 0.209005 4 C -0.190470 5 H 0.218217 6 C -0.457968 7 H 0.224016 8 H 0.213700 9 C -0.457970 10 H 0.213697 11 H 0.224016 12 C -0.190469 13 H 0.218214 14 C -0.418540 15 H 0.202042 16 H 0.209006 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007493 4 C 0.027747 6 C -0.020252 9 C -0.020256 12 C 0.027745 14 C -0.007492 Electronic spatial extent (au): = 735.9023 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.3804 Z= 0.0000 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7335 YY= -38.3915 ZZ= -36.3687 XY= 0.0000 XZ= 0.6217 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9023 YY= 0.4397 ZZ= 2.4626 XY= 0.0000 XZ= 0.6217 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0028 YYY= 1.2407 ZZZ= 0.0003 XYY= 0.0001 XXY= -8.2200 XXZ= 0.0030 XZZ= -0.0007 YZZ= -0.8672 YYZ= -0.0007 XYZ= 0.3123 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.3256 YYYY= -250.2443 ZZZZ= -92.9438 XXXY= 0.0056 XXXZ= 8.4803 YYYX= -0.0037 YYYZ= 0.0012 ZZZX= 3.2561 ZZZY= 0.0016 XXYY= -136.6865 XXZZ= -121.0550 YYZZ= -59.6603 XXYZ= -0.0008 YYXZ= -3.8755 ZZXY= 0.0006 N-N= 2.187340566169D+02 E-N=-9.757190706543D+02 KE= 2.312792851542D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RHF|3-21G|C6H10|JS4913|01-Feb-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-3.2910212598,4.6534607114,0.9213238985|H,-4.364185 7889,4.64503545,0.9759780601|H,-2.8099069541,5.5822280078,1.1618745821 |C,-2.6045032419,3.5837330693,0.5817104866|H,-1.5293838628,3.629841193 1,0.5425364363|C,-3.2061873028,2.2468409816,0.2271160156|H,-2.98176523 47,2.0160149766,-0.8110782415|H,-4.2858754499,2.2884208462,0.325302403 4|C,-2.6480846074,1.1037389581,1.1141597236|H,-1.5693283491,1.05606312 39,1.0087532568|H,-3.0529233591,0.161454592,0.7540660043|C,-3.01679795 36,1.2822023556,2.565786325|H,-4.0711826527,1.3711764914,2.7655348097| C,-2.1581050442,1.3326270678,3.5612968988|H,-1.0985727047,1.2521817076 ,3.4011116349|H,-2.4770339843,1.4592152275,4.5782541859||Version=EM64W -G09RevD.01|State=1-A|HF=-231.691667|RMSD=5.638e-009|RMSF=6.867e-006|D ipole=-0.0147189,-0.0956631,-0.1141665|Quadrupole=1.8534356,-1.171461, -0.6819746,0.0933342,-0.275604,1.2450034|PG=C01 [X(C6H10)]||@ ... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 01 14:56:38 2016.