Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5080. 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 07-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_ anti.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 -3.24557 0.38065 -0.11295 H -2.87633 0.88753 0.75402 H -4.31545 0.39541 -0.1061 C -2.75224 -1.07816 -0.1037 H -1.68237 -1.09292 -0.11054 H -3.12149 -1.58504 -0.97067 C -2.73052 1.0887 -1.37982 C -2.48611 2.42152 -1.35923 H -2.56562 0.52833 -2.27631 H -2.12824 2.91348 -2.23947 H -2.651 2.9819 -0.46274 C -3.2673 -1.78621 1.16318 C -2.54507 -2.78848 1.72032 H -4.1954 -1.48683 1.60351 H -2.90294 -3.28044 2.60055 H -1.61697 -3.08787 1.27998 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) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(4,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(4,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,12) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,12) -60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,12) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -30.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 150.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 90.0 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -90.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -150.0 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 30.0 estimate D2E/DX2 ! ! D16 D(1,4,12,13) -150.0 estimate D2E/DX2 ! ! D17 D(1,4,12,14) 30.0 estimate D2E/DX2 ! ! D18 D(5,4,12,13) -30.0 estimate D2E/DX2 ! ! D19 D(5,4,12,14) 150.0 estimate D2E/DX2 ! ! D20 D(6,4,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(6,4,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -179.9999 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.0002 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.0001 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9998 estimate D2E/DX2 ! ! D26 D(4,12,13,15) -179.9999 estimate D2E/DX2 ! ! D27 D(4,12,13,16) 0.0002 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9998 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 -3.245573 0.380653 -0.112946 2 1 0 -2.876330 0.887530 0.754023 3 1 0 -4.315450 0.395410 -0.106104 4 6 0 -2.752243 -1.078162 -0.103702 5 1 0 -1.682367 -1.092919 -0.110544 6 1 0 -3.121487 -1.585039 -0.970671 7 6 0 -2.730516 1.088705 -1.379823 8 6 0 -2.486108 2.421524 -1.359233 9 1 0 -2.565624 0.528333 -2.276313 10 1 0 -2.128245 2.913482 -2.239467 11 1 0 -2.650997 2.981895 -0.462742 12 6 0 -3.267301 -1.786213 1.163175 13 6 0 -2.545074 -2.788483 1.720320 14 1 0 -4.195401 -1.486828 1.603514 15 1 0 -2.902939 -3.280442 2.600552 16 1 0 -1.616972 -3.087866 1.279983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 3.024610 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 2.732978 8 C 2.509019 2.640315 3.003658 3.727598 3.815302 9 H 2.272510 3.067328 2.790944 2.708485 2.845902 10 H 3.490808 3.691219 3.959266 4.569911 4.558768 11 H 2.691159 2.432624 3.096369 4.077158 4.203141 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 C 3.727598 3.815302 4.075197 2.509019 2.640315 14 H 2.708485 2.845902 2.545589 2.272510 3.067328 15 H 4.569911 4.558768 4.778395 3.490808 3.691219 16 H 4.077158 4.203141 4.619116 2.691159 2.432624 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 C 4.075197 1.355200 0.000000 9 H 2.545589 1.070000 2.105120 0.000000 10 H 4.778395 2.105120 1.070000 2.425200 0.000000 11 H 4.619116 2.105120 1.070000 3.052261 1.853294 12 C 2.148263 3.875582 4.967682 4.204707 5.912915 13 C 3.003658 4.967682 6.052379 5.193724 6.954572 14 H 2.790944 4.204707 5.193724 4.665845 6.197126 15 H 3.959266 5.912915 6.954571 6.197126 7.898774 16 H 3.096369 5.075263 6.170433 5.159853 6.975967 11 12 13 14 15 11 H 0.000000 12 C 5.075263 0.000000 13 C 6.170433 1.355200 0.000000 14 H 5.159853 1.070000 2.105120 0.000000 15 H 6.975967 2.105120 1.070000 2.425200 0.000000 16 H 6.399086 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553006 0.535803 0.204111 2 1 0 1.160148 0.421731 -0.669540 3 1 0 1.160148 0.421731 1.077762 4 6 0 -0.553006 -0.535803 0.204111 5 1 0 -1.160148 -0.421731 -0.669540 6 1 0 -1.160148 -0.421731 1.077762 7 6 0 -0.088642 1.935762 0.204111 8 6 0 0.553006 2.975233 -0.382708 9 1 0 -1.041077 2.087747 0.667434 10 1 0 0.107186 3.947932 -0.382706 11 1 0 1.505440 2.823248 -0.846034 12 6 0 0.088642 -1.935762 0.204111 13 6 0 -0.553006 -2.975233 -0.382708 14 1 0 1.041077 -2.087747 0.667434 15 1 0 -0.107186 -3.947932 -0.382706 16 1 0 -1.505440 -2.823248 -0.846034 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0999510 1.3136140 1.2848888 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0228528910 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.37D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.680423489 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17761 -11.17751 -11.16602 -11.16583 -11.15995 Alpha occ. eigenvalues -- -11.15994 -1.09383 -1.04186 -0.97176 -0.85573 Alpha occ. eigenvalues -- -0.77254 -0.75277 -0.65248 -0.62227 -0.61742 Alpha occ. eigenvalues -- -0.58844 -0.55740 -0.51442 -0.50399 -0.49459 Alpha occ. eigenvalues -- -0.45867 -0.35687 -0.34904 Alpha virt. eigenvalues -- 0.16996 0.18885 0.29298 0.29461 0.30255 Alpha virt. eigenvalues -- 0.30795 0.31699 0.35652 0.35941 0.37417 Alpha virt. eigenvalues -- 0.39395 0.40500 0.46049 0.46931 0.51298 Alpha virt. eigenvalues -- 0.57752 0.58218 0.89232 0.89316 0.94466 Alpha virt. eigenvalues -- 0.97273 0.98685 0.99860 1.00682 1.04619 Alpha virt. eigenvalues -- 1.05212 1.09373 1.10220 1.10698 1.16028 Alpha virt. eigenvalues -- 1.16701 1.19863 1.29642 1.33253 1.35056 Alpha virt. eigenvalues -- 1.37459 1.39303 1.39882 1.42713 1.44493 Alpha virt. eigenvalues -- 1.45553 1.54248 1.56020 1.62367 1.66550 Alpha virt. eigenvalues -- 1.75193 1.76033 2.02404 2.05148 2.16834 Alpha virt. eigenvalues -- 2.57586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451894 0.390348 0.385055 0.235495 -0.043420 -0.047788 2 H 0.390348 0.482023 -0.022764 -0.043420 -0.001327 0.003161 3 H 0.385055 -0.022764 0.500974 -0.047788 0.003161 -0.001736 4 C 0.235495 -0.043420 -0.047788 5.451894 0.390348 0.385055 5 H -0.043420 -0.001327 0.003161 0.390348 0.482023 -0.022764 6 H -0.047788 0.003161 -0.001736 0.385055 -0.022764 0.500974 7 C 0.277474 -0.044267 -0.046700 -0.079922 0.000213 -0.000954 8 C -0.085221 -0.000123 -0.001315 0.002988 0.000156 0.000064 9 H -0.032732 0.001708 0.001077 -0.002079 0.000480 0.001798 10 H 0.002660 0.000062 -0.000060 -0.000073 -0.000003 0.000001 11 H -0.001515 0.001594 0.000265 0.000022 0.000007 0.000001 12 C -0.079922 0.000213 -0.000954 0.277474 -0.044267 -0.046700 13 C 0.002988 0.000156 0.000064 -0.085221 -0.000123 -0.001315 14 H -0.002079 0.000480 0.001798 -0.032732 0.001708 0.001077 15 H -0.000073 -0.000003 0.000001 0.002660 0.000062 -0.000060 16 H 0.000022 0.000007 0.000001 -0.001515 0.001594 0.000265 7 8 9 10 11 12 1 C 0.277474 -0.085221 -0.032732 0.002660 -0.001515 -0.079922 2 H -0.044267 -0.000123 0.001708 0.000062 0.001594 0.000213 3 H -0.046700 -0.001315 0.001077 -0.000060 0.000265 -0.000954 4 C -0.079922 0.002988 -0.002079 -0.000073 0.000022 0.277474 5 H 0.000213 0.000156 0.000480 -0.000003 0.000007 -0.044267 6 H -0.000954 0.000064 0.001798 0.000001 0.000001 -0.046700 7 C 5.279350 0.540279 0.398170 -0.051098 -0.054058 0.004623 8 C 0.540279 5.213507 -0.038747 0.393695 0.400240 -0.000070 9 H 0.398170 -0.038747 0.446715 -0.001298 0.001977 0.000011 10 H -0.051098 0.393695 -0.001298 0.465166 -0.018942 0.000000 11 H -0.054058 0.400240 0.001977 -0.018942 0.462601 0.000000 12 C 0.004623 -0.000070 0.000011 0.000000 0.000000 5.279350 13 C -0.000070 0.000000 -0.000001 0.000000 0.000000 0.540279 14 H 0.000011 -0.000001 0.000002 0.000000 0.000000 0.398170 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.051098 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054058 13 14 15 16 1 C 0.002988 -0.002079 -0.000073 0.000022 2 H 0.000156 0.000480 -0.000003 0.000007 3 H 0.000064 0.001798 0.000001 0.000001 4 C -0.085221 -0.032732 0.002660 -0.001515 5 H -0.000123 0.001708 0.000062 0.001594 6 H -0.001315 0.001077 -0.000060 0.000265 7 C -0.000070 0.000011 0.000000 0.000000 8 C 0.000000 -0.000001 0.000000 0.000000 9 H -0.000001 0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.540279 0.398170 -0.051098 -0.054058 13 C 5.213507 -0.038747 0.393695 0.400240 14 H -0.038747 0.446715 -0.001298 0.001977 15 H 0.393695 -0.001298 0.465166 -0.018942 16 H 0.400240 0.001977 -0.018942 0.462601 Mulliken charges: 1 1 C -0.453186 2 H 0.232151 3 H 0.228921 4 C -0.453186 5 H 0.232151 6 H 0.228921 7 C -0.223050 8 C -0.425453 9 H 0.222919 10 H 0.209889 11 H 0.207809 12 C -0.223050 13 C -0.425453 14 H 0.222919 15 H 0.209889 16 H 0.207809 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007886 4 C 0.007886 7 C -0.000132 8 C -0.007755 12 C -0.000132 13 C -0.007755 Electronic spatial extent (au): = 941.9853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1391 Tot= 0.1391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4490 YY= -39.2659 ZZ= -40.8261 XY= -1.0807 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7313 YY= -0.0855 ZZ= -1.6458 XY= -1.0807 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4851 XYY= 0.0000 XXY= 0.0000 XXZ= -1.2714 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.8974 XYZ= -6.8248 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -125.5765 YYYY= -1043.8210 ZZZZ= -82.5186 XXXY= -70.3527 XXXZ= 0.0000 YYYX= -89.7136 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -202.4482 XXZZ= -31.1752 YYZZ= -215.4219 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -23.6217 N-N= 2.110228528910D+02 E-N=-9.601092207204D+02 KE= 2.311245367317D+02 Symmetry A KE= 1.168878142184D+02 Symmetry B KE= 1.142367225133D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.017731948 -0.006304025 -0.032114524 2 1 0.001211429 0.005491676 0.007244751 3 1 -0.011219477 0.000021285 0.000982157 4 6 -0.022640323 0.004625562 0.029180907 5 1 0.008854518 -0.002049534 -0.001228578 6 1 -0.003195839 -0.004950732 -0.009597844 7 6 0.001634269 0.056401290 0.023122213 8 6 -0.006659717 -0.053328056 -0.008684593 9 1 -0.001727196 -0.004658498 -0.000879142 10 1 0.000447189 0.005751570 0.000784294 11 1 0.001612989 0.004979682 -0.000307446 12 6 0.045498967 -0.040283655 0.005048185 13 6 -0.034158719 0.039369824 -0.015711602 14 1 -0.003490248 0.002874347 -0.002239198 15 1 0.003463863 -0.004414150 0.001553248 16 1 0.002636345 -0.003526584 0.002847170 ------------------------------------------------------------------- Cartesian Forces: Max 0.056401290 RMS 0.018669689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042847561 RMS 0.009129284 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=-1.52240971D-02 EMin= 2.36824086D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04859748 RMS(Int)= 0.00198801 Iteration 2 RMS(Cart)= 0.00257174 RMS(Int)= 0.00009905 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00009900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009900 ClnCor: largest displacement from symmetrization is 9.45D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R2 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R3 2.91018 0.00700 0.00000 0.02331 0.02331 2.93349 R4 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R5 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R6 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R7 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R8 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R9 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R10 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R11 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R12 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R13 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 A1 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A2 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A3 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A4 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 A5 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A6 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A7 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A8 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 A9 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A10 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A11 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A12 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A13 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A14 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A15 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A16 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A17 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A18 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 A19 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A20 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A21 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A22 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A23 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A24 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 D1 -1.04720 -0.00226 0.00000 -0.02998 -0.03004 -1.07724 D2 3.14159 0.00018 0.00000 0.00057 0.00055 -3.14105 D3 1.04720 -0.00136 0.00000 -0.01852 -0.01852 1.02867 D4 3.14159 0.00018 0.00000 0.00057 0.00055 -3.14105 D5 1.04720 0.00262 0.00000 0.03112 0.03114 1.07833 D6 -1.04720 0.00108 0.00000 0.01203 0.01207 -1.03513 D7 1.04720 -0.00136 0.00000 -0.01852 -0.01852 1.02867 D8 -1.04720 0.00108 0.00000 0.01203 0.01207 -1.03513 D9 3.14159 -0.00047 0.00000 -0.00706 -0.00700 3.13459 D10 -0.52360 0.00247 0.00000 0.06065 0.06055 -0.46305 D11 2.61799 0.00257 0.00000 0.06461 0.06448 2.68247 D12 1.57080 -0.00090 0.00000 0.02532 0.02536 1.59616 D13 -1.57080 -0.00079 0.00000 0.02928 0.02929 -1.54151 D14 -2.61799 0.00065 0.00000 0.04340 0.04351 -2.57448 D15 0.52360 0.00076 0.00000 0.04737 0.04744 0.57104 D16 -2.61799 0.00065 0.00000 0.04340 0.04351 -2.57448 D17 0.52360 0.00076 0.00000 0.04737 0.04744 0.57104 D18 -0.52360 0.00247 0.00000 0.06065 0.06055 -0.46305 D19 2.61799 0.00257 0.00000 0.06461 0.06448 2.68247 D20 1.57080 -0.00090 0.00000 0.02532 0.02536 1.59616 D21 -1.57080 -0.00079 0.00000 0.02928 0.02929 -1.54151 D22 -3.14159 0.00038 0.00000 0.00979 0.00982 -3.13177 D23 0.00000 0.00054 0.00000 0.01344 0.01347 0.01348 D24 0.00000 0.00027 0.00000 0.00583 0.00580 0.00580 D25 -3.14159 0.00043 0.00000 0.00948 0.00945 -3.13214 D26 -3.14159 0.00038 0.00000 0.00979 0.00982 -3.13177 D27 0.00000 0.00054 0.00000 0.01344 0.01347 0.01348 D28 0.00000 0.00027 0.00000 0.00583 0.00580 0.00580 D29 -3.14159 0.00043 0.00000 0.00948 0.00945 -3.13214 Item Value Threshold Converged? Maximum Force 0.042848 0.000450 NO RMS Force 0.009129 0.000300 NO Maximum Displacement 0.166260 0.001800 NO RMS Displacement 0.048375 0.001200 NO Predicted change in Energy=-8.187802D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.242242 0.388101 -0.124768 2 1 0 -2.878469 0.900369 0.756296 3 1 0 -4.327331 0.402395 -0.107011 4 6 0 -2.757187 -1.086160 -0.092843 5 1 0 -1.675330 -1.104083 -0.109890 6 1 0 -3.123220 -1.596679 -0.977901 7 6 0 -2.755378 1.138773 -1.358850 8 6 0 -2.473793 2.422510 -1.370806 9 1 0 -2.646488 0.566717 -2.261243 10 1 0 -2.142015 2.912535 -2.265784 11 1 0 -2.565690 3.015262 -0.481283 12 6 0 -3.235934 -1.834057 1.146090 13 6 0 -2.549607 -2.786808 1.736543 14 1 0 -4.194218 -1.552459 1.540821 15 1 0 -2.929630 -3.293331 2.602687 16 1 0 -1.586096 -3.081504 1.367964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082139 0.000000 3 H 1.085328 1.758544 0.000000 4 C 1.552335 2.163804 2.163643 0.000000 5 H 2.163804 2.493121 3.050015 1.082139 0.000000 6 H 2.163643 3.050015 2.490910 1.085328 1.758544 7 C 1.524304 2.132095 2.140184 2.559904 2.785105 8 C 2.506381 2.646741 3.018881 3.744899 3.829401 9 H 2.225163 3.044779 2.737325 2.728775 2.891892 10 H 3.488154 3.704611 3.966952 4.592350 4.582455 11 H 2.736203 2.470264 3.173410 4.124224 4.230801 12 C 2.559904 2.785105 2.786239 1.524304 2.132095 13 C 3.744899 3.829401 4.090233 2.506381 2.646741 14 H 2.728775 2.891892 2.560180 2.225163 3.044779 15 H 4.592350 4.582455 4.791077 3.488154 3.704611 16 H 4.124224 4.230801 4.671988 2.736203 2.470264 6 7 8 9 10 6 H 0.000000 7 C 2.786239 0.000000 8 C 4.090233 1.314311 0.000000 9 H 2.560180 1.073974 2.065592 0.000000 10 H 4.791077 2.084460 1.072934 2.399454 0.000000 11 H 4.671988 2.080220 1.072870 3.028227 1.836980 12 C 2.140184 3.917062 5.003398 4.209641 5.947073 13 C 3.018881 5.003398 6.066165 5.218985 6.976193 14 H 2.737325 4.209641 5.218985 4.619747 6.215943 15 H 3.966952 5.947073 6.976193 6.215943 7.926861 16 H 3.173410 5.158825 6.211524 5.254054 7.031477 11 12 13 14 15 11 H 0.000000 12 C 5.158825 0.000000 13 C 6.211524 1.314311 0.000000 14 H 5.254054 1.073974 2.065592 0.000000 15 H 7.031477 2.084460 1.072934 2.399454 0.000000 16 H 6.445919 2.080220 1.072870 3.028227 1.836980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426631 0.648399 0.206762 2 1 0 1.059697 0.656471 -0.670841 3 1 0 1.060560 0.652971 1.087699 4 6 0 -0.426631 -0.648399 0.206762 5 1 0 -1.059697 -0.656471 -0.670841 6 1 0 -1.060560 -0.652971 1.087699 7 6 0 -0.426631 1.911500 0.201834 8 6 0 -0.071539 3.032239 -0.385759 9 1 0 -1.367400 1.861648 0.717479 10 1 0 -0.700426 3.901049 -0.356471 11 1 0 0.858818 3.106429 -0.914893 12 6 0 0.426631 -1.911500 0.201834 13 6 0 0.071539 -3.032239 -0.385759 14 1 0 1.367400 -1.861648 0.717479 15 1 0 0.700426 -3.901049 -0.356471 16 1 0 -0.858818 -3.106429 -0.914893 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6799347 1.2947868 1.2732417 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3483107894 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.40D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994996 0.000000 0.000000 -0.099915 Ang= -11.47 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.688587660 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.004570878 -0.001534395 -0.005238791 2 1 -0.002093991 0.000316323 0.002379491 3 1 -0.000978884 -0.000494679 0.000796258 4 6 -0.003329380 0.001958936 0.005980805 5 1 0.001329270 -0.000577826 -0.002836545 6 1 0.000066984 0.000182846 -0.001341278 7 6 -0.001246967 -0.004123188 0.004937950 8 6 0.000966416 -0.001374331 -0.000377232 9 1 -0.001626231 -0.002218151 -0.001188447 10 1 -0.000193899 0.001949008 0.000967908 11 1 0.000972921 0.003099021 -0.000390378 12 6 0.001646336 0.004259755 -0.004699256 13 6 -0.000598763 0.001500053 0.000596970 14 1 -0.002572865 0.000782232 -0.001321251 15 1 0.001619908 -0.001461372 -0.000115617 16 1 0.001468264 -0.002264236 0.001849415 ------------------------------------------------------------------- Cartesian Forces: Max 0.005980805 RMS 0.002354368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004871708 RMS 0.001852891 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= -8.16D-03 DEPred=-8.19D-03 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 5.0454D-01 8.2455D-01 Trust test= 9.97D-01 RLast= 2.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01244 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03994 Eigenvalues --- 0.03998 0.05282 0.05323 0.09180 0.09215 Eigenvalues --- 0.12742 0.12751 0.14664 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.20939 0.22000 Eigenvalues --- 0.22014 0.23578 0.27772 0.28519 0.29053 Eigenvalues --- 0.36626 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37416 Eigenvalues --- 0.53930 0.60771 RFO step: Lambda=-2.57020264D-03 EMin= 2.34630956D-03 Quartic linear search produced a step of 0.05576. Iteration 1 RMS(Cart)= 0.12253945 RMS(Int)= 0.00755739 Iteration 2 RMS(Cart)= 0.00997612 RMS(Int)= 0.00004733 Iteration 3 RMS(Cart)= 0.00004252 RMS(Int)= 0.00003335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003335 ClnCor: largest displacement from symmetrization is 2.33D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R2 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R3 2.93349 -0.00431 0.00130 -0.01501 -0.01371 2.91978 R4 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R5 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R6 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R7 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R8 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R9 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R10 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R11 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 R12 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R13 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R14 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R15 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 A1 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A2 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A3 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A4 1.90136 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A5 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A6 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A7 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A8 1.90136 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A9 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A10 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A11 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A12 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A13 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A14 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A15 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A16 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A17 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A18 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 A19 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A20 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A21 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A22 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A23 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A24 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 D1 -1.07724 -0.00127 -0.00168 -0.01608 -0.01775 -1.09499 D2 -3.14105 -0.00040 0.00003 0.00032 0.00036 -3.14069 D3 1.02867 -0.00017 -0.00103 0.00574 0.00470 1.03338 D4 -3.14105 -0.00040 0.00003 0.00032 0.00036 -3.14069 D5 1.07833 0.00046 0.00174 0.01672 0.01847 1.09680 D6 -1.03513 0.00070 0.00067 0.02214 0.02281 -1.01232 D7 1.02867 -0.00017 -0.00103 0.00574 0.00470 1.03338 D8 -1.03513 0.00070 0.00067 0.02214 0.02281 -1.01232 D9 3.13459 0.00093 -0.00039 0.02756 0.02715 -3.12144 D10 -0.46305 0.00058 0.00338 0.15420 0.15760 -0.30544 D11 2.68247 0.00080 0.00360 0.16956 0.17310 2.85557 D12 1.59616 0.00095 0.00141 0.15221 0.15368 1.74984 D13 -1.54151 0.00117 0.00163 0.16758 0.16918 -1.37233 D14 -2.57448 0.00054 0.00243 0.14343 0.14591 -2.42857 D15 0.57104 0.00076 0.00265 0.15880 0.16141 0.73244 D16 -2.57448 0.00054 0.00243 0.14343 0.14591 -2.42857 D17 0.57104 0.00076 0.00265 0.15880 0.16141 0.73244 D18 -0.46305 0.00058 0.00338 0.15420 0.15760 -0.30544 D19 2.68247 0.00080 0.00360 0.16956 0.17310 2.85557 D20 1.59616 0.00095 0.00141 0.15221 0.15368 1.74984 D21 -1.54151 0.00117 0.00163 0.16758 0.16918 -1.37233 D22 -3.13177 0.00043 0.00055 0.01881 0.01942 -3.11235 D23 0.01348 0.00028 0.00075 0.01349 0.01431 0.02778 D24 0.00580 0.00019 0.00032 0.00301 0.00327 0.00907 D25 -3.13214 0.00005 0.00053 -0.00231 -0.00184 -3.13398 D26 -3.13177 0.00043 0.00055 0.01881 0.01942 -3.11235 D27 0.01348 0.00028 0.00075 0.01349 0.01431 0.02778 D28 0.00580 0.00019 0.00032 0.00301 0.00327 0.00907 D29 -3.13214 0.00005 0.00053 -0.00231 -0.00184 -3.13398 Item Value Threshold Converged? Maximum Force 0.004872 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.467752 0.001800 NO RMS Displacement 0.122972 0.001200 NO Predicted change in Energy=-1.761880D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.273062 0.373951 -0.119095 2 1 0 -2.916818 0.871705 0.776950 3 1 0 -4.360479 0.369426 -0.083103 4 6 0 -2.770145 -1.086981 -0.124681 5 1 0 -1.685561 -1.092031 -0.159578 6 1 0 -3.130954 -1.577690 -1.026243 7 6 0 -2.819094 1.137970 -1.344481 8 6 0 -2.395763 2.382900 -1.337433 9 1 0 -2.875981 0.599082 -2.275523 10 1 0 -2.109700 2.887342 -2.240471 11 1 0 -2.318166 2.951950 -0.428683 12 6 0 -3.247384 -1.858958 1.086796 13 6 0 -2.513089 -2.708027 1.771633 14 1 0 -4.272645 -1.690120 1.371064 15 1 0 -2.909265 -3.250124 2.608859 16 1 0 -1.484523 -2.898814 1.524011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085157 0.000000 3 H 1.088022 1.753891 0.000000 4 C 1.545082 2.161227 2.156852 0.000000 5 H 2.161227 2.499868 3.049081 1.085157 0.000000 6 H 2.156852 3.049081 2.488474 1.088022 1.753891 7 C 1.513732 2.140307 2.134854 2.537856 2.767996 8 C 2.507962 2.650626 3.080183 3.694726 3.737228 9 H 2.204210 3.064895 2.657665 2.734983 2.958748 10 H 3.488665 3.717399 4.007511 4.550604 4.510590 11 H 2.766541 2.477771 3.310574 4.075495 4.101998 12 C 2.537856 2.767996 2.751971 1.513732 2.140307 13 C 3.694726 3.737228 4.040249 2.507962 2.650626 14 H 2.734983 2.958748 2.522707 2.204210 3.064895 15 H 4.550604 4.510590 4.738546 3.488665 3.717399 16 H 4.075495 4.101998 4.640618 2.766541 2.477771 6 7 8 9 10 6 H 0.000000 7 C 2.751971 0.000000 8 C 4.040249 1.314955 0.000000 9 H 2.522707 1.077254 2.071866 0.000000 10 H 4.738546 2.089579 1.073207 2.413411 0.000000 11 H 4.640618 2.092878 1.075018 3.042690 1.824885 12 C 2.134854 3.882798 4.959385 4.181518 5.906979 13 C 3.080183 4.959385 5.966371 5.239096 6.896945 14 H 2.657665 4.181518 5.239096 4.526446 6.218897 15 H 4.007511 5.906979 6.896945 6.218897 7.862811 16 H 3.310574 5.128836 6.075748 5.348634 6.931217 11 12 13 14 15 11 H 0.000000 12 C 5.128836 0.000000 13 C 6.075748 1.314955 0.000000 14 H 5.348634 1.077254 2.071866 0.000000 15 H 6.931217 2.089579 1.073207 2.413411 0.000000 16 H 6.224099 2.092878 1.075018 3.042690 1.824885 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.273628 0.722459 0.232759 2 1 0 0.899100 0.868305 -0.641930 3 1 0 0.899804 0.859347 1.111938 4 6 0 -0.273628 -0.722459 0.232759 5 1 0 -0.899100 -0.868305 -0.641930 6 1 0 -0.899804 -0.859347 1.111938 7 6 0 -0.835664 1.752340 0.246886 8 6 0 -0.835664 2.863750 -0.455878 9 1 0 -1.661696 1.536537 0.903829 10 1 0 -1.637180 3.574296 -0.389031 11 1 0 -0.033691 3.111867 -1.127401 12 6 0 0.835664 -1.752340 0.246886 13 6 0 0.835664 -2.863750 -0.455878 14 1 0 1.661696 -1.536537 0.903829 15 1 0 1.637180 -3.574296 -0.389031 16 1 0 0.033691 -3.111867 -1.127401 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4937525 1.3154422 1.3105109 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0453772121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.27D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992306 0.000000 0.000000 -0.123811 Ang= -14.22 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.690652114 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001364870 0.001649284 0.000319204 2 1 -0.001088510 0.000069762 -0.000315254 3 1 0.000256891 -0.000335201 -0.000291931 4 6 0.001510868 -0.000665899 0.001399555 5 1 -0.000611550 -0.000651113 -0.000700831 6 1 -0.000300596 0.000320255 0.000265809 7 6 -0.001928548 -0.001861011 0.000847833 8 6 0.001462326 0.001068357 0.000199491 9 1 -0.000897802 0.000438315 -0.000079822 10 1 0.000434149 0.000008917 -0.000017516 11 1 -0.000147521 -0.000141389 -0.000264806 12 6 -0.000863847 0.000906126 -0.002516780 13 6 0.001179044 -0.000165116 0.001379193 14 1 -0.000181630 -0.000807437 -0.000565329 15 1 0.000144799 0.000189060 0.000363540 16 1 -0.000332943 -0.000022910 -0.000022356 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516780 RMS 0.000884212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001448652 RMS 0.000506108 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= -2.06D-03 DEPred=-1.76D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.64D-01 DXNew= 8.4853D-01 1.6934D+00 Trust test= 1.17D+00 RLast= 5.64D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00237 0.00237 0.01260 0.01318 Eigenvalues --- 0.02681 0.02681 0.02682 0.02768 0.04006 Eigenvalues --- 0.04022 0.05334 0.05344 0.09108 0.09244 Eigenvalues --- 0.12676 0.12710 0.15839 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16383 0.20993 0.21969 Eigenvalues --- 0.22000 0.23516 0.27416 0.28519 0.30569 Eigenvalues --- 0.37133 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37316 0.37824 Eigenvalues --- 0.53930 0.59953 RFO step: Lambda=-1.35698539D-03 EMin= 1.28323344D-03 Quartic linear search produced a step of 0.82904. Iteration 1 RMS(Cart)= 0.15709832 RMS(Int)= 0.03593925 Iteration 2 RMS(Cart)= 0.06572716 RMS(Int)= 0.00202379 Iteration 3 RMS(Cart)= 0.00318545 RMS(Int)= 0.00004478 Iteration 4 RMS(Cart)= 0.00000605 RMS(Int)= 0.00004469 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004469 ClnCor: largest displacement from symmetrization is 8.51D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R2 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R3 2.91978 0.00103 -0.01136 0.01167 0.00031 2.92009 R4 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R5 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R6 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R7 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R8 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R9 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R10 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R11 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 R12 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R13 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R14 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R15 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 A1 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A2 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A3 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A4 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A5 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A6 1.95702 -0.00047 -0.00704 0.00200 -0.00506 1.95197 A7 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A8 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A9 1.95702 -0.00047 -0.00704 0.00200 -0.00506 1.95197 A10 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A11 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A12 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A13 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A14 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A15 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A16 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A17 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A18 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 A19 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A20 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A21 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A22 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A23 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A24 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 D1 -1.09499 -0.00011 -0.01471 0.01403 -0.00068 -1.09567 D2 -3.14069 -0.00007 0.00030 0.00886 0.00916 -3.13152 D3 1.03338 0.00008 0.00390 0.00987 0.01376 1.04714 D4 -3.14069 -0.00007 0.00030 0.00886 0.00916 -3.13152 D5 1.09680 -0.00003 0.01531 0.00368 0.01900 1.11581 D6 -1.01232 0.00011 0.01891 0.00469 0.02360 -0.98872 D7 1.03338 0.00008 0.00390 0.00987 0.01376 1.04714 D8 -1.01232 0.00011 0.01891 0.00469 0.02360 -0.98872 D9 -3.12144 0.00026 0.02251 0.00570 0.02820 -3.09325 D10 -0.30544 0.00091 0.13066 0.16492 0.29559 -0.00986 D11 2.85557 0.00060 0.14351 0.12330 0.26680 3.12238 D12 1.74984 0.00080 0.12741 0.16293 0.29035 2.04018 D13 -1.37233 0.00050 0.14025 0.12131 0.26156 -1.11077 D14 -2.42857 0.00088 0.12096 0.16630 0.28726 -2.14131 D15 0.73244 0.00058 0.13381 0.12467 0.25848 0.99092 D16 -2.42857 0.00088 0.12096 0.16630 0.28726 -2.14131 D17 0.73244 0.00058 0.13381 0.12467 0.25848 0.99092 D18 -0.30544 0.00091 0.13066 0.16492 0.29559 -0.00986 D19 2.85557 0.00060 0.14351 0.12330 0.26680 3.12238 D20 1.74984 0.00080 0.12741 0.16293 0.29035 2.04018 D21 -1.37233 0.00050 0.14025 0.12131 0.26156 -1.11077 D22 -3.11235 -0.00051 0.01610 -0.04587 -0.02976 3.14108 D23 0.02778 -0.00027 0.01186 -0.03031 -0.01844 0.00935 D24 0.00907 -0.00019 0.00272 -0.00253 0.00018 0.00925 D25 -3.13398 0.00005 -0.00153 0.01304 0.01150 -3.12248 D26 -3.11235 -0.00051 0.01610 -0.04587 -0.02976 3.14108 D27 0.02778 -0.00027 0.01186 -0.03031 -0.01844 0.00935 D28 0.00907 -0.00019 0.00272 -0.00253 0.00018 0.00925 D29 -3.13398 0.00005 -0.00153 0.01304 0.01150 -3.12248 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.741251 0.001800 NO RMS Displacement 0.217014 0.001200 NO Predicted change in Energy=-1.876777D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.340113 0.349799 -0.112702 2 1 0 -2.984290 0.819569 0.798836 3 1 0 -4.426820 0.315957 -0.051585 4 6 0 -2.800083 -1.095996 -0.189042 5 1 0 -1.716070 -1.073400 -0.240026 6 1 0 -3.153867 -1.554742 -1.111106 7 6 0 -2.939593 1.161599 -1.315928 8 6 0 -2.263319 2.290522 -1.282118 9 1 0 -3.242069 0.748115 -2.264992 10 1 0 -2.005092 2.826793 -2.175725 11 1 0 -1.925913 2.731328 -0.361162 12 6 0 -3.256252 -1.926824 0.980923 13 6 0 -2.463849 -2.553520 1.824907 14 1 0 -4.325551 -1.982432 1.110110 15 1 0 -2.847541 -3.132696 2.643526 16 1 0 -1.392205 -2.512489 1.746106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085447 0.000000 3 H 1.088951 1.748637 0.000000 4 C 1.545245 2.163151 2.158420 0.000000 5 H 2.163151 2.504186 3.051883 1.085447 0.000000 6 H 2.158420 3.051883 2.498502 1.088951 1.748637 7 C 1.505718 2.142711 2.127326 2.527066 2.765826 8 C 2.508669 2.648372 3.177083 3.598809 3.563903 9 H 2.191032 3.075484 2.547463 2.811701 3.122031 10 H 3.489103 3.719650 4.084242 4.468466 4.363711 11 H 2.780895 2.473982 3.490615 3.929657 3.812436 12 C 2.527066 2.765826 2.732466 1.505718 2.142711 13 C 3.598809 3.563903 3.950744 2.508669 2.648372 14 H 2.811701 3.122031 2.577282 2.191032 3.075484 15 H 4.468466 4.363711 4.653058 3.489103 3.719650 16 H 3.929657 3.812436 4.521138 2.780895 2.473982 6 7 8 9 10 6 H 0.000000 7 C 2.732466 0.000000 8 C 3.950744 1.316418 0.000000 9 H 2.577282 1.078510 2.074370 0.000000 10 H 4.653058 2.094138 1.073686 2.420534 0.000000 11 H 4.521138 2.098375 1.075320 3.047945 1.818797 12 C 2.127326 3.861885 4.888075 4.206123 5.841807 13 C 3.177083 4.888075 5.758347 5.313538 6.720363 14 H 2.547463 4.206123 5.313538 4.474498 6.269760 15 H 4.084242 5.841807 6.720363 6.269760 7.710409 16 H 3.490615 5.026866 5.744379 5.490213 6.653144 11 12 13 14 15 11 H 0.000000 12 C 5.026866 0.000000 13 C 5.744379 1.316418 0.000000 14 H 5.490213 1.078510 2.074370 0.000000 15 H 6.653144 2.094138 1.073686 2.420534 0.000000 16 H 5.676535 2.098375 1.075320 3.047945 1.818797 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.409110 0.655420 0.285743 2 1 0 1.052251 0.678605 -0.588343 3 1 0 1.057964 0.664335 1.160226 4 6 0 -0.409110 -0.655420 0.285743 5 1 0 -1.052251 -0.678605 -0.588343 6 1 0 -1.057964 -0.664335 1.160226 7 6 0 -0.479584 1.870438 0.319525 8 6 0 -0.479584 2.838950 -0.572069 9 1 0 -1.163728 1.910764 1.152294 10 1 0 -1.138459 3.683275 -0.495902 11 1 0 0.172011 2.833050 -1.427466 12 6 0 0.479584 -1.870438 0.319525 13 6 0 0.479584 -2.838950 -0.572069 14 1 0 1.163728 -1.910764 1.152294 15 1 0 1.138459 -3.683275 -0.495902 16 1 0 -0.172011 -2.833050 -1.427466 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3129436 1.3832625 1.3538270 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9139757443 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.33D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997447 0.000000 0.000000 0.071411 Ang= 8.19 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.692267178 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002377581 0.002710488 0.003687988 2 1 0.000466319 -0.000308346 -0.001133431 3 1 0.000726526 -0.000700761 -0.000328536 4 6 0.003399885 -0.002360902 -0.003076981 5 1 -0.000895782 0.000161488 0.000876751 6 1 -0.000332352 0.000835552 0.000564124 7 6 0.000652750 0.000326895 -0.002419334 8 6 0.001648358 0.000233291 0.000332280 9 1 -0.000173656 0.001353993 0.000396076 10 1 -0.000485856 -0.000799095 -0.000488065 11 1 -0.001349037 -0.000892471 0.000344961 12 6 -0.001577272 -0.000643043 0.001866770 13 6 0.000965659 0.000660595 0.001230055 14 1 0.000887394 -0.001109924 0.000030508 15 1 -0.000939802 0.000311579 -0.000364017 16 1 -0.000615551 0.000220662 -0.001519148 ------------------------------------------------------------------- Cartesian Forces: Max 0.003687988 RMS 0.001361089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002131327 RMS 0.000775749 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.62D-03 DEPred=-1.88D-03 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 9.64D-01 DXNew= 1.4270D+00 2.8910D+00 Trust test= 8.61D-01 RLast= 9.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00171 0.00237 0.00238 0.01265 0.01350 Eigenvalues --- 0.02681 0.02682 0.02718 0.02773 0.04007 Eigenvalues --- 0.04075 0.05333 0.05420 0.09075 0.09264 Eigenvalues --- 0.12693 0.12705 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16792 0.21424 0.21940 Eigenvalues --- 0.22000 0.23514 0.27629 0.28519 0.30659 Eigenvalues --- 0.37163 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37275 0.37767 Eigenvalues --- 0.53930 0.60697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.04502502D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28165 -0.28165 Iteration 1 RMS(Cart)= 0.10733596 RMS(Int)= 0.00574833 Iteration 2 RMS(Cart)= 0.00786832 RMS(Int)= 0.00004385 Iteration 3 RMS(Cart)= 0.00002587 RMS(Int)= 0.00004015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004015 ClnCor: largest displacement from symmetrization is 8.87D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R2 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R3 2.92009 0.00213 0.00009 0.00643 0.00651 2.92660 R4 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R5 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R6 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R7 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R8 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R9 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R10 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R11 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 R12 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R13 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R14 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R15 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 A1 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A2 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A3 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A4 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A5 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A6 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A7 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A8 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A9 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A10 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A11 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A12 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A13 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214 A14 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A15 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A16 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A17 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A18 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 A19 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214 A20 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A21 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A22 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A23 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A24 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 D1 -1.09567 0.00060 -0.00019 0.03363 0.03341 -1.06225 D2 -3.13152 0.00028 0.00258 0.02604 0.02861 -3.10291 D3 1.04714 0.00009 0.00388 0.02047 0.02434 1.07148 D4 -3.13152 0.00028 0.00258 0.02604 0.02861 -3.10291 D5 1.11581 -0.00003 0.00535 0.01844 0.02380 1.13961 D6 -0.98872 -0.00023 0.00665 0.01288 0.01954 -0.96918 D7 1.04714 0.00009 0.00388 0.02047 0.02434 1.07148 D8 -0.98872 -0.00023 0.00665 0.01288 0.01954 -0.96918 D9 -3.09325 -0.00043 0.00794 0.00732 0.01528 -3.07797 D10 -0.00986 -0.00018 0.08325 0.04489 0.12813 0.11827 D11 3.12238 -0.00010 0.07515 0.06361 0.13877 -3.02204 D12 2.04018 0.00046 0.08178 0.05811 0.13988 2.18006 D13 -1.11077 0.00054 0.07367 0.07683 0.15053 -0.96024 D14 -2.14131 0.00030 0.08091 0.05859 0.13948 -2.00184 D15 0.99092 0.00038 0.07280 0.07731 0.15012 1.14104 D16 -2.14131 0.00030 0.08091 0.05859 0.13948 -2.00184 D17 0.99092 0.00038 0.07280 0.07731 0.15012 1.14104 D18 -0.00986 -0.00018 0.08325 0.04489 0.12813 0.11827 D19 3.12238 -0.00010 0.07515 0.06361 0.13877 -3.02204 D20 2.04018 0.00046 0.08178 0.05811 0.13988 2.18006 D21 -1.11077 0.00054 0.07367 0.07683 0.15053 -0.96024 D22 3.14108 0.00002 -0.00838 0.01438 0.00597 -3.13614 D23 0.00935 -0.00057 -0.00519 -0.01740 -0.02261 -0.01327 D24 0.00925 -0.00007 0.00005 -0.00521 -0.00513 0.00412 D25 -3.12248 -0.00066 0.00324 -0.03698 -0.03372 3.12699 D26 3.14108 0.00002 -0.00838 0.01438 0.00597 -3.13614 D27 0.00935 -0.00057 -0.00519 -0.01740 -0.02261 -0.01327 D28 0.00925 -0.00007 0.00005 -0.00521 -0.00513 0.00412 D29 -3.12248 -0.00066 0.00324 -0.03698 -0.03372 3.12699 Item Value Threshold Converged? Maximum Force 0.002131 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.376186 0.001800 NO RMS Displacement 0.106913 0.001200 NO Predicted change in Energy=-3.230868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.365350 0.341335 -0.102387 2 1 0 -2.992920 0.795882 0.808724 3 1 0 -4.449088 0.289460 -0.021441 4 6 0 -2.804649 -1.097723 -0.217169 5 1 0 -1.722120 -1.054734 -0.258687 6 1 0 -3.149661 -1.534421 -1.152046 7 6 0 -2.989449 1.176228 -1.299652 8 6 0 -2.200951 2.228942 -1.268648 9 1 0 -3.418147 0.858659 -2.236027 10 1 0 -1.970075 2.791254 -2.153500 11 1 0 -1.763914 2.586393 -0.354058 12 6 0 -3.254052 -1.957750 0.936165 13 6 0 -2.459248 -2.469040 1.851462 14 1 0 -4.313588 -2.149096 0.983058 15 1 0 -2.833516 -3.080386 2.650612 16 1 0 -1.395899 -2.313420 1.833617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084177 0.000000 3 H 1.087995 1.751018 0.000000 4 C 1.548692 2.161861 2.160270 0.000000 5 H 2.161861 2.485775 3.049508 1.084177 0.000000 6 H 2.160270 3.049508 2.508649 1.087995 1.751018 7 C 1.507246 2.142411 2.133243 2.525227 2.768921 8 C 2.505803 2.645061 3.220441 3.540728 3.468692 9 H 2.196094 3.074942 2.508230 2.877428 3.232252 10 H 3.486539 3.715170 4.117057 4.423802 4.294580 11 H 2.769155 2.463421 3.549183 3.830741 3.642615 12 C 2.525227 2.768921 2.719388 1.507246 2.142411 13 C 3.540728 3.468692 3.882853 2.505803 2.645061 14 H 2.877428 3.232252 2.640820 2.196094 3.074942 15 H 4.423802 4.294580 4.594105 3.486539 3.715170 16 H 3.830741 3.642615 4.420202 2.769155 2.463421 6 7 8 9 10 6 H 0.000000 7 C 2.719388 0.000000 8 C 3.882853 1.315636 0.000000 9 H 2.640820 1.077696 2.072454 0.000000 10 H 4.594105 2.092006 1.073527 2.416330 0.000000 11 H 4.420202 2.093956 1.074824 3.043577 1.822762 12 C 2.133243 3.858848 4.847536 4.245219 5.809274 13 C 3.220441 4.847536 5.645603 5.357297 6.629457 14 H 2.508230 4.245219 5.357297 4.495654 6.303737 15 H 4.117057 5.809274 6.629457 6.303737 7.635520 16 H 3.549183 4.953223 5.559245 5.541983 6.502651 11 12 13 14 15 11 H 0.000000 12 C 4.953223 0.000000 13 C 5.559245 1.315636 0.000000 14 H 5.541983 1.077696 2.072454 0.000000 15 H 6.502651 2.092006 1.073527 2.416330 0.000000 16 H 5.378617 2.093956 1.074824 3.043577 1.822762 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430052 0.643946 0.302450 2 1 0 1.058726 0.651053 -0.580816 3 1 0 1.086650 0.626515 1.169807 4 6 0 -0.430052 -0.643946 0.302450 5 1 0 -1.058726 -0.651053 -0.580816 6 1 0 -1.086650 -0.626515 1.169807 7 6 0 -0.430052 1.880886 0.347072 8 6 0 -0.517404 2.774978 -0.614108 9 1 0 -1.002812 2.011739 1.250539 10 1 0 -1.143949 3.642344 -0.527059 11 1 0 0.046689 2.688903 -1.524953 12 6 0 0.430052 -1.880886 0.347072 13 6 0 0.517404 -2.774978 -0.614108 14 1 0 1.002812 -2.011739 1.250539 15 1 0 1.143949 -3.642344 -0.527059 16 1 0 -0.046689 -2.688903 -1.524953 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5002224 1.4220081 1.3773744 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3721845567 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.47D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000055 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.692525852 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000948509 0.001164791 0.001336838 2 1 0.000326668 -0.000158848 -0.000412164 3 1 0.000646294 0.000022201 -0.000262591 4 6 0.001286056 -0.001049364 -0.001135095 5 1 -0.000291383 0.000170914 0.000433253 6 1 0.000027913 0.000208350 0.000665548 7 6 -0.001779477 0.000726336 -0.001069715 8 6 -0.000060883 0.001421255 0.000378379 9 1 0.000849894 -0.000147646 0.000115147 10 1 0.000357460 -0.000631816 -0.000237298 11 1 0.000048845 -0.000635029 0.000080185 12 6 -0.001165188 -0.001733291 -0.000690240 13 6 0.000944476 -0.001119103 0.000149724 14 1 0.000328038 0.000550450 0.000588874 15 1 -0.000358033 0.000631620 0.000236956 16 1 -0.000212172 0.000579178 -0.000177801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001779477 RMS 0.000752509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001833925 RMS 0.000448553 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.59D-04 DEPred=-3.23D-04 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 2.4000D+00 1.4984D+00 Trust test= 8.01D-01 RLast= 4.99D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00188 0.00237 0.00238 0.01261 0.01509 Eigenvalues --- 0.02673 0.02681 0.02682 0.03334 0.04068 Eigenvalues --- 0.04070 0.05324 0.05359 0.08987 0.09165 Eigenvalues --- 0.12639 0.12639 0.15447 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16084 0.20735 0.21946 Eigenvalues --- 0.22000 0.23423 0.27438 0.28519 0.30016 Eigenvalues --- 0.36862 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37255 0.37593 Eigenvalues --- 0.53930 0.60547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.23005443D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81106 0.22206 -0.03311 Iteration 1 RMS(Cart)= 0.01280153 RMS(Int)= 0.00012291 Iteration 2 RMS(Cart)= 0.00018280 RMS(Int)= 0.00003524 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003524 ClnCor: largest displacement from symmetrization is 3.40D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R2 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R3 2.92660 0.00183 -0.00122 0.00614 0.00492 2.93153 R4 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R5 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R6 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R7 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R8 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R9 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R10 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R11 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 R12 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R13 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R14 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R15 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 A1 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A2 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A3 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A4 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A5 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A6 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A7 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A8 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A9 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A10 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A11 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A12 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A13 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A14 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A15 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A16 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A17 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A18 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 A19 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A20 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A21 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A22 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A23 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A24 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 D1 -1.06225 0.00019 -0.00634 0.01150 0.00517 -1.05709 D2 -3.10291 0.00004 -0.00510 0.00714 0.00204 -3.10088 D3 1.07148 0.00004 -0.00414 0.00491 0.00077 1.07225 D4 -3.10291 0.00004 -0.00510 0.00714 0.00204 -3.10088 D5 1.13961 -0.00010 -0.00387 0.00278 -0.00109 1.13852 D6 -0.96918 -0.00011 -0.00291 0.00055 -0.00236 -0.97154 D7 1.07148 0.00004 -0.00414 0.00491 0.00077 1.07225 D8 -0.96918 -0.00011 -0.00291 0.00055 -0.00236 -0.97154 D9 -3.07797 -0.00012 -0.00195 -0.00168 -0.00363 -3.08160 D10 0.11827 0.00013 -0.01442 0.02048 0.00607 0.12434 D11 -3.02204 -0.00042 -0.01739 -0.00460 -0.02200 -3.04403 D12 2.18006 0.00023 -0.01682 0.02732 0.01051 2.19057 D13 -0.96024 -0.00032 -0.01978 0.00223 -0.01756 -0.97780 D14 -2.00184 0.00026 -0.01684 0.02758 0.01075 -1.99108 D15 1.14104 -0.00029 -0.01980 0.00250 -0.01731 1.12373 D16 -2.00184 0.00026 -0.01684 0.02758 0.01075 -1.99108 D17 1.14104 -0.00029 -0.01980 0.00250 -0.01731 1.12373 D18 0.11827 0.00013 -0.01442 0.02048 0.00607 0.12434 D19 -3.02204 -0.00042 -0.01739 -0.00460 -0.02200 -3.04403 D20 2.18006 0.00023 -0.01682 0.02732 0.01051 2.19057 D21 -0.96024 -0.00032 -0.01978 0.00223 -0.01756 -0.97780 D22 -3.13614 -0.00088 -0.00211 -0.02736 -0.02946 3.11759 D23 -0.01327 0.00005 0.00366 -0.01175 -0.00807 -0.02134 D24 0.00412 -0.00031 0.00098 -0.00127 -0.00031 0.00381 D25 3.12699 0.00063 0.00675 0.01434 0.02108 -3.13512 D26 -3.13614 -0.00088 -0.00211 -0.02736 -0.02946 3.11759 D27 -0.01327 0.00005 0.00366 -0.01175 -0.00807 -0.02134 D28 0.00412 -0.00031 0.00098 -0.00127 -0.00031 0.00381 D29 3.12699 0.00063 0.00675 0.01434 0.02108 -3.13512 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.043417 0.001800 NO RMS Displacement 0.012897 0.001200 NO Predicted change in Energy=-8.918303D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.374163 0.339370 -0.103332 2 1 0 -2.998460 0.790094 0.807744 3 1 0 -4.456715 0.284718 -0.021849 4 6 0 -2.809470 -1.100420 -0.224373 5 1 0 -1.727576 -1.052705 -0.264279 6 1 0 -3.154912 -1.534084 -1.159334 7 6 0 -2.998307 1.180133 -1.298851 8 6 0 -2.201359 2.226783 -1.259418 9 1 0 -3.410288 0.858665 -2.240769 10 1 0 -1.947870 2.779306 -2.144044 11 1 0 -1.766560 2.573924 -0.339949 12 6 0 -3.254750 -1.964923 0.929653 13 6 0 -2.452911 -2.464853 1.845775 14 1 0 -4.314627 -2.146770 0.991876 15 1 0 -2.823472 -3.057410 2.660431 16 1 0 -1.391187 -2.300245 1.820743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083681 0.000000 3 H 1.086989 1.752181 0.000000 4 C 1.551298 2.162181 2.161721 0.000000 5 H 2.162181 2.481993 3.048881 1.083681 0.000000 6 H 2.161721 3.048881 2.509303 1.086989 1.752181 7 C 1.509111 2.142399 2.135289 2.528060 2.769597 8 C 2.504861 2.640569 3.223325 3.537145 3.459742 9 H 2.199911 3.076968 2.519530 2.874865 3.223565 10 H 3.485987 3.711301 4.125650 4.413589 4.273916 11 H 2.762899 2.452922 3.546631 3.821234 3.627629 12 C 2.528060 2.769597 2.722308 1.509111 2.142399 13 C 3.537145 3.459742 3.881159 2.504861 2.640569 14 H 2.874865 3.223565 2.638174 2.199911 3.076968 15 H 4.413589 4.273916 4.586059 3.485987 3.711301 16 H 3.821234 3.627629 4.413008 2.762899 2.452922 6 7 8 9 10 6 H 0.000000 7 C 2.722308 0.000000 8 C 3.881159 1.316114 0.000000 9 H 2.638174 1.077163 2.072753 0.000000 10 H 4.586059 2.091679 1.073360 2.415964 0.000000 11 H 4.413008 2.092689 1.074700 3.042544 1.824778 12 C 2.135289 3.863078 4.844797 4.248343 5.802005 13 C 3.223325 4.844797 5.631781 5.353708 6.608702 14 H 2.519530 4.248343 5.353708 4.505604 6.300933 15 H 4.125650 5.802005 6.608702 6.300933 7.610317 16 H 3.546631 4.942442 5.535138 5.527329 6.467710 11 12 13 14 15 11 H 0.000000 12 C 4.942442 0.000000 13 C 5.535138 1.316114 0.000000 14 H 5.527329 1.077163 2.072753 0.000000 15 H 6.467710 2.091679 1.073360 2.415964 0.000000 16 H 5.344813 2.092689 1.074700 3.042544 1.824778 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431012 0.644872 0.308450 2 1 0 1.056580 0.650931 -0.576419 3 1 0 1.086548 0.627347 1.175347 4 6 0 -0.431012 -0.644872 0.308450 5 1 0 -1.056580 -0.650931 -0.576419 6 1 0 -1.086548 -0.627347 1.175347 7 6 0 -0.431012 1.882836 0.350595 8 6 0 -0.522291 2.767029 -0.619986 9 1 0 -1.019192 2.009071 1.244121 10 1 0 -1.168069 3.621442 -0.548915 11 1 0 0.043914 2.672046 -1.528485 12 6 0 0.431012 -1.882836 0.350595 13 6 0 0.522291 -2.767029 -0.619986 14 1 0 1.019192 -2.009071 1.244121 15 1 0 1.168069 -3.621442 -0.548915 16 1 0 -0.043914 -2.672046 -1.528485 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3517453 1.4261406 1.3802677 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3581624498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.53D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001288 Ang= -0.15 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.692591466 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000723988 0.000686939 0.000188244 2 1 0.000042572 0.000050389 -0.000091643 3 1 0.000065639 0.000016483 0.000032797 4 6 0.000213085 -0.000861646 -0.000493598 5 1 -0.000035747 -0.000048056 0.000095722 6 1 0.000057656 0.000025678 0.000040893 7 6 0.000589609 -0.000496018 -0.000050680 8 6 0.000256171 -0.000123467 0.000019046 9 1 -0.000158514 0.000131277 0.000144569 10 1 -0.000187211 0.000167243 0.000017174 11 1 -0.000187389 0.000029848 -0.000017086 12 6 -0.000060898 0.000676816 0.000366678 13 6 0.000049542 0.000228009 0.000163671 14 1 0.000121588 -0.000143904 -0.000166639 15 1 0.000024736 -0.000222803 -0.000114281 16 1 -0.000066851 -0.000116787 -0.000134867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000861646 RMS 0.000280641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558686 RMS 0.000130256 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= -6.56D-05 DEPred=-8.92D-05 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 7.59D-02 DXNew= 2.5200D+00 2.2773D-01 Trust test= 7.36D-01 RLast= 7.59D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00237 0.00239 0.01260 0.01677 Eigenvalues --- 0.02676 0.02681 0.02681 0.03854 0.04084 Eigenvalues --- 0.04224 0.05199 0.05367 0.08968 0.09141 Eigenvalues --- 0.12530 0.12626 0.14603 0.15996 0.16000 Eigenvalues --- 0.16000 0.16017 0.16035 0.20308 0.21954 Eigenvalues --- 0.22001 0.23439 0.27717 0.28519 0.28936 Eigenvalues --- 0.36564 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37255 0.37556 Eigenvalues --- 0.53930 0.60468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.20974031D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80235 0.21942 -0.10375 0.08198 Iteration 1 RMS(Cart)= 0.01599659 RMS(Int)= 0.00012559 Iteration 2 RMS(Cart)= 0.00022321 RMS(Int)= 0.00001042 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001042 ClnCor: largest displacement from symmetrization is 3.62D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R2 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R3 2.93153 0.00056 -0.00086 0.00269 0.00184 2.93336 R4 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R5 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R6 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R7 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R8 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R9 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R10 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R11 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 R12 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R13 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R14 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R15 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 A1 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A2 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A3 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A4 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A5 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A6 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A7 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A8 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A9 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A10 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A11 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A12 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A13 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A14 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A15 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A16 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A17 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A18 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 A19 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A20 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A21 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A22 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A23 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A24 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 D1 -1.05709 0.00010 -0.00024 -0.00509 -0.00533 -1.06241 D2 -3.10088 0.00004 -0.00053 -0.00580 -0.00633 -3.10720 D3 1.07225 -0.00001 -0.00075 -0.00621 -0.00696 1.06529 D4 -3.10088 0.00004 -0.00053 -0.00580 -0.00633 -3.10720 D5 1.13852 -0.00003 -0.00082 -0.00650 -0.00733 1.13119 D6 -0.97154 -0.00007 -0.00104 -0.00692 -0.00796 -0.97950 D7 1.07225 -0.00001 -0.00075 -0.00621 -0.00696 1.06529 D8 -0.97154 -0.00007 -0.00104 -0.00692 -0.00796 -0.97950 D9 -3.08160 -0.00012 -0.00126 -0.00734 -0.00860 -3.09020 D10 0.12434 -0.00015 -0.02264 -0.00027 -0.02291 0.10143 D11 -3.04403 0.00007 -0.01450 0.00074 -0.01377 -3.05780 D12 2.19057 -0.00013 -0.02283 -0.00050 -0.02334 2.16723 D13 -0.97780 0.00009 -0.01470 0.00050 -0.01420 -0.99200 D14 -1.99108 -0.00013 -0.02264 0.00022 -0.02242 -2.01350 D15 1.12373 0.00009 -0.01450 0.00123 -0.01327 1.11045 D16 -1.99108 -0.00013 -0.02264 0.00022 -0.02242 -2.01350 D17 1.12373 0.00009 -0.01450 0.00123 -0.01327 1.11045 D18 0.12434 -0.00015 -0.02264 -0.00027 -0.02291 0.10143 D19 -3.04403 0.00007 -0.01450 0.00074 -0.01377 -3.05780 D20 2.19057 -0.00013 -0.02283 -0.00050 -0.02334 2.16723 D21 -0.97780 0.00009 -0.01470 0.00050 -0.01420 -0.99200 D22 3.11759 0.00033 0.00839 0.00071 0.00911 3.12669 D23 -0.02134 -0.00003 0.00262 0.00116 0.00378 -0.01756 D24 0.00381 0.00010 -0.00006 -0.00032 -0.00039 0.00342 D25 -3.13512 -0.00025 -0.00584 0.00013 -0.00572 -3.14083 D26 3.11759 0.00033 0.00839 0.00071 0.00911 3.12669 D27 -0.02134 -0.00003 0.00262 0.00116 0.00378 -0.01756 D28 0.00381 0.00010 -0.00006 -0.00032 -0.00039 0.00342 D29 -3.13512 -0.00025 -0.00584 0.00013 -0.00572 -3.14083 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.050115 0.001800 NO RMS Displacement 0.015991 0.001200 NO Predicted change in Energy=-1.101876D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.372807 0.340779 -0.107718 2 1 0 -2.999736 0.794385 0.802945 3 1 0 -4.455823 0.290684 -0.031559 4 6 0 -2.811889 -1.102192 -0.220623 5 1 0 -1.729931 -1.058238 -0.261651 6 1 0 -3.159699 -1.541381 -1.151952 7 6 0 -2.987320 1.176116 -1.303978 8 6 0 -2.206215 2.234557 -1.259350 9 1 0 -3.384457 0.845501 -2.248900 10 1 0 -1.950910 2.787953 -2.142942 11 1 0 -1.791014 2.593435 -0.335474 12 6 0 -3.256852 -1.957868 0.940090 13 6 0 -2.450982 -2.473628 1.843958 14 1 0 -4.318113 -2.125965 1.013363 15 1 0 -2.819650 -3.065790 2.659796 16 1 0 -1.387229 -2.326765 1.804017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083627 0.000000 3 H 1.086845 1.752227 0.000000 4 C 1.552270 2.163327 2.162953 0.000000 5 H 2.163327 2.485555 3.050085 1.083627 0.000000 6 H 2.162953 3.050085 2.508322 1.086845 1.752227 7 C 1.509114 2.141261 2.135308 2.528858 2.767637 8 C 2.504713 2.637581 3.216651 3.546785 3.473435 9 H 2.199896 3.076424 2.524331 2.869713 3.211049 10 H 3.486056 3.708450 4.119330 4.423779 4.287339 11 H 2.761957 2.448181 3.535001 3.835758 3.652931 12 C 2.528858 2.767637 2.727199 1.509114 2.141261 13 C 3.546785 3.473435 3.895943 2.504713 2.637581 14 H 2.869713 3.211049 2.636478 2.199896 3.076424 15 H 4.423779 4.287339 4.602865 3.486056 3.708450 16 H 3.835758 3.652931 4.431325 2.761957 2.448181 6 7 8 9 10 6 H 0.000000 7 C 2.727199 0.000000 8 C 3.895943 1.316212 0.000000 9 H 2.636478 1.076987 2.072905 0.000000 10 H 4.602865 2.091895 1.073389 2.416485 0.000000 11 H 4.431325 2.092354 1.074585 3.042291 1.824923 12 C 2.135308 3.863980 4.849515 4.247919 5.808044 13 C 3.216651 4.849515 5.644239 5.351587 6.620399 14 H 2.524331 4.247919 5.351587 4.510397 6.301785 15 H 4.119330 5.808044 6.620399 6.301785 7.621503 16 H 3.535001 4.948748 5.555233 5.520718 6.485103 11 12 13 14 15 11 H 0.000000 12 C 4.948748 0.000000 13 C 5.555233 1.316212 0.000000 14 H 5.520718 1.076987 2.072905 0.000000 15 H 6.485103 2.091895 1.073389 2.416485 0.000000 16 H 5.380412 2.092354 1.074585 3.042291 1.824923 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431185 0.645341 0.309741 2 1 0 1.058867 0.650612 -0.573568 3 1 0 1.084264 0.630310 1.178357 4 6 0 -0.431185 -0.645341 0.309741 5 1 0 -1.058867 -0.650612 -0.573568 6 1 0 -1.084264 -0.630310 1.178357 7 6 0 -0.431185 1.883259 0.345847 8 6 0 -0.500548 2.777375 -0.617563 9 1 0 -1.032182 2.005124 1.231201 10 1 0 -1.141190 3.635865 -0.548743 11 1 0 0.083236 2.688918 -1.515397 12 6 0 0.431185 -1.883259 0.345847 13 6 0 0.500548 -2.777375 -0.617563 14 1 0 1.032182 -2.005124 1.231201 15 1 0 1.141190 -3.635865 -0.548743 16 1 0 -0.083236 -2.688918 -1.515397 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4161086 1.4212905 1.3769493 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2745560026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.52D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002788 Ang= 0.32 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.692601805 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000060800 0.000183959 -0.000116732 2 1 0.000018433 -0.000046040 0.000018475 3 1 -0.000030467 -0.000071607 -0.000021551 4 6 0.000012379 -0.000158934 0.000160470 5 1 0.000000197 0.000052410 -0.000007341 6 1 -0.000061564 0.000040137 -0.000033454 7 6 0.000065020 0.000053227 0.000129860 8 6 -0.000060627 -0.000128132 -0.000028915 9 1 -0.000027076 -0.000021180 -0.000014335 10 1 -0.000007541 0.000010704 0.000009655 11 1 0.000004393 0.000006506 -0.000007641 12 6 0.000153188 0.000021391 0.000000558 13 6 -0.000104519 0.000071659 -0.000069788 14 1 -0.000031108 0.000001283 -0.000020441 15 1 0.000010105 -0.000009827 -0.000008123 16 1 -0.000001611 -0.000005555 0.000009304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183959 RMS 0.000066805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127958 RMS 0.000038805 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= -1.03D-05 DEPred=-1.10D-05 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 7.08D-02 DXNew= 2.5200D+00 2.1235D-01 Trust test= 9.38D-01 RLast= 7.08D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00237 0.00244 0.01260 0.01692 Eigenvalues --- 0.02681 0.02681 0.02686 0.03875 0.04085 Eigenvalues --- 0.04498 0.05159 0.05365 0.08970 0.09199 Eigenvalues --- 0.12626 0.12673 0.15256 0.15957 0.15998 Eigenvalues --- 0.16000 0.16000 0.16075 0.20659 0.21954 Eigenvalues --- 0.22000 0.23445 0.27345 0.28519 0.28992 Eigenvalues --- 0.36648 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37265 0.37582 Eigenvalues --- 0.53930 0.60536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.42029753D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80761 0.14674 0.05659 -0.01637 0.00543 Iteration 1 RMS(Cart)= 0.00331408 RMS(Int)= 0.00000560 Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 ClnCor: largest displacement from symmetrization is 9.93D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R2 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R3 2.93336 -0.00002 -0.00051 0.00057 0.00006 2.93342 R4 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R5 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R6 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R7 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R8 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R9 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R10 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R11 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R12 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R13 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R14 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R15 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 A1 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A2 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A3 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A4 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A5 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A6 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A7 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A8 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A9 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A10 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A11 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A12 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A13 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A14 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A15 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A16 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A17 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A18 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 A19 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A20 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A21 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A22 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A23 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A24 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 D1 -1.06241 -0.00002 0.00116 0.00073 0.00188 -1.06053 D2 -3.10720 -0.00001 0.00139 0.00057 0.00195 -3.10525 D3 1.06529 0.00001 0.00150 0.00081 0.00230 1.06759 D4 -3.10720 -0.00001 0.00139 0.00057 0.00195 -3.10525 D5 1.13119 0.00001 0.00162 0.00041 0.00202 1.13321 D6 -0.97950 0.00002 0.00173 0.00065 0.00237 -0.97713 D7 1.06529 0.00001 0.00150 0.00081 0.00230 1.06759 D8 -0.97950 0.00002 0.00173 0.00065 0.00237 -0.97713 D9 -3.09020 0.00003 0.00183 0.00089 0.00272 -3.08747 D10 0.10143 -0.00002 0.00393 -0.00032 0.00360 0.10504 D11 -3.05780 -0.00002 0.00372 -0.00041 0.00332 -3.05448 D12 2.16723 0.00005 0.00396 0.00036 0.00433 2.17156 D13 -0.99200 0.00005 0.00376 0.00028 0.00404 -0.98796 D14 -2.01350 0.00000 0.00379 -0.00014 0.00364 -2.00986 D15 1.11045 0.00000 0.00358 -0.00023 0.00336 1.11381 D16 -2.01350 0.00000 0.00379 -0.00014 0.00364 -2.00986 D17 1.11045 0.00000 0.00358 -0.00023 0.00336 1.11381 D18 0.10143 -0.00002 0.00393 -0.00032 0.00360 0.10504 D19 -3.05780 -0.00002 0.00372 -0.00041 0.00332 -3.05448 D20 2.16723 0.00005 0.00396 0.00036 0.00433 2.17156 D21 -0.99200 0.00005 0.00376 0.00028 0.00404 -0.98796 D22 3.12669 0.00001 -0.00018 0.00019 0.00001 3.12670 D23 -0.01756 0.00000 -0.00051 0.00021 -0.00030 -0.01786 D24 0.00342 0.00001 0.00003 0.00028 0.00031 0.00373 D25 -3.14083 0.00000 -0.00029 0.00030 0.00001 -3.14083 D26 3.12669 0.00001 -0.00018 0.00019 0.00001 3.12670 D27 -0.01756 0.00000 -0.00051 0.00021 -0.00030 -0.01786 D28 0.00342 0.00001 0.00003 0.00028 0.00031 0.00373 D29 -3.14083 0.00000 -0.00029 0.00030 0.00001 -3.14083 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.011054 0.001800 NO RMS Displacement 0.003316 0.001200 NO Predicted change in Energy=-5.428146D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.372298 0.340896 -0.106490 2 1 0 -2.998293 0.794023 0.804031 3 1 0 -4.455204 0.289579 -0.029045 4 6 0 -2.810658 -1.101715 -0.220810 5 1 0 -1.728704 -1.056963 -0.261141 6 1 0 -3.157952 -1.539468 -1.153053 7 6 0 -2.989141 1.176603 -1.302943 8 6 0 -2.205504 2.233101 -1.260160 9 1 0 -3.390306 0.847643 -2.246782 10 1 0 -1.952145 2.786815 -2.144111 11 1 0 -1.786273 2.590310 -0.337460 12 6 0 -3.256436 -1.958835 0.938215 13 6 0 -2.452060 -2.472297 1.844549 14 1 0 -4.317488 -2.129894 1.008122 15 1 0 -2.821566 -3.065730 2.659081 16 1 0 -1.388598 -2.322487 1.808019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083630 0.000000 3 H 1.086884 1.752447 0.000000 4 C 1.552300 2.163176 2.162639 0.000000 5 H 2.163176 2.484471 3.049729 1.083630 0.000000 6 H 2.162639 3.049729 2.508320 1.086884 1.752447 7 C 1.508878 2.141446 2.135174 2.528556 2.768189 8 C 2.504555 2.638246 3.217774 3.545060 3.471296 9 H 2.199537 3.076363 2.522658 2.870636 3.214221 10 H 3.485864 3.709069 4.120073 4.422307 4.286039 11 H 2.762007 2.449213 3.537185 3.833278 3.648526 12 C 2.528556 2.768189 2.725436 1.508878 2.141446 13 C 3.545060 3.471296 3.892416 2.504555 2.638246 14 H 2.870636 3.214221 2.636006 2.199537 3.076363 15 H 4.422307 4.286039 4.599227 3.485864 3.709069 16 H 3.833278 3.648526 4.427388 2.762007 2.449213 6 7 8 9 10 6 H 0.000000 7 C 2.725436 0.000000 8 C 3.892416 1.316095 0.000000 9 H 2.636006 1.077023 2.072842 0.000000 10 H 4.599227 2.091820 1.073388 2.416451 0.000000 11 H 4.427388 2.092276 1.074583 3.042256 1.824860 12 C 2.135174 3.863315 4.848673 4.247169 5.807160 13 C 3.217774 4.848673 5.642763 5.351756 6.619485 14 H 2.522658 4.247169 5.351756 4.507748 6.301226 15 H 4.120073 5.807160 6.619485 6.301226 7.620947 16 H 3.537185 4.948075 5.552876 5.522496 6.483971 11 12 13 14 15 11 H 0.000000 12 C 4.948075 0.000000 13 C 5.552876 1.316095 0.000000 14 H 5.522496 1.077023 2.072842 0.000000 15 H 6.483971 2.091820 1.073388 2.416451 0.000000 16 H 5.375575 2.092276 1.074583 3.042256 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431192 0.645354 0.308680 2 1 0 1.058082 0.650855 -0.575194 3 1 0 1.084818 0.629355 1.176917 4 6 0 -0.431192 -0.645354 0.308680 5 1 0 -1.058082 -0.650855 -0.575194 6 1 0 -1.084818 -0.629355 1.176917 7 6 0 -0.431192 1.882916 0.346696 8 6 0 -0.504946 2.775828 -0.617345 9 1 0 -1.028693 2.005427 1.234369 10 1 0 -1.145564 3.634197 -0.546835 11 1 0 0.075230 2.686734 -1.517448 12 6 0 0.431192 -1.882916 0.346696 13 6 0 0.504946 -2.775828 -0.617345 14 1 0 1.028693 -2.005427 1.234369 15 1 0 1.145564 -3.634197 -0.546835 16 1 0 -0.075230 -2.686734 -1.517448 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171206 1.4219922 1.3774987 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2979188319 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.51D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000531 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.692602353 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000015217 0.000074159 -0.000017495 2 1 -0.000004306 -0.000012108 0.000000174 3 1 0.000000170 -0.000008717 0.000002112 4 6 0.000014791 -0.000074305 0.000017241 5 1 -0.000007013 0.000008238 -0.000006938 6 1 -0.000002271 0.000007998 -0.000003368 7 6 -0.000003229 -0.000019226 0.000022810 8 6 0.000009251 0.000019852 -0.000013743 9 1 -0.000007935 -0.000002141 -0.000003818 10 1 0.000003738 -0.000001916 0.000002534 11 1 0.000001725 0.000004377 0.000002813 12 6 0.000008424 0.000021003 -0.000019704 13 6 0.000001366 -0.000016221 0.000020088 14 1 -0.000006920 -0.000002939 -0.000005060 15 1 0.000002499 0.000004049 0.000001193 16 1 0.000004927 -0.000002103 0.000001163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074305 RMS 0.000018244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055821 RMS 0.000009844 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= -5.48D-07 DEPred=-5.43D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.46D-02 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00254 0.01260 0.01690 Eigenvalues --- 0.02681 0.02681 0.02714 0.03889 0.04087 Eigenvalues --- 0.04508 0.05184 0.05367 0.08670 0.08967 Eigenvalues --- 0.12624 0.12657 0.15166 0.15926 0.15998 Eigenvalues --- 0.16000 0.16000 0.16052 0.20351 0.21955 Eigenvalues --- 0.22000 0.23349 0.26609 0.28519 0.30352 Eigenvalues --- 0.36618 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37251 0.37580 Eigenvalues --- 0.53930 0.62462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.37404875D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04952 -0.05057 0.00186 0.00092 -0.00173 Iteration 1 RMS(Cart)= 0.00045914 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 6.86D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R2 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R3 2.93342 0.00006 0.00002 0.00022 0.00024 2.93366 R4 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R5 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R6 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R7 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R8 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R9 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R10 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R11 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R12 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R13 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R14 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R15 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 A1 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A2 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A3 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A4 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A5 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A6 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A7 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A8 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A9 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A10 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A11 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A12 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A13 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A14 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A15 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A16 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A17 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A18 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 A19 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A20 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A21 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A22 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A23 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A24 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 D1 -1.06053 -0.00001 0.00016 -0.00047 -0.00030 -1.06083 D2 -3.10525 0.00000 0.00015 -0.00037 -0.00021 -3.10546 D3 1.06759 0.00000 0.00016 -0.00040 -0.00024 1.06736 D4 -3.10525 0.00000 0.00015 -0.00037 -0.00021 -3.10546 D5 1.13321 0.00001 0.00015 -0.00027 -0.00013 1.13309 D6 -0.97713 0.00000 0.00016 -0.00030 -0.00015 -0.97728 D7 1.06759 0.00000 0.00016 -0.00040 -0.00024 1.06736 D8 -0.97713 0.00000 0.00016 -0.00030 -0.00015 -0.97728 D9 -3.08747 0.00000 0.00017 -0.00033 -0.00017 -3.08764 D10 0.10504 0.00000 0.00043 0.00013 0.00056 0.10559 D11 -3.05448 0.00000 0.00040 0.00017 0.00057 -3.05391 D12 2.17156 0.00000 0.00049 0.00019 0.00068 2.17224 D13 -0.98796 0.00001 0.00046 0.00023 0.00070 -0.98726 D14 -2.00986 0.00000 0.00045 0.00015 0.00060 -2.00925 D15 1.11381 0.00000 0.00043 0.00019 0.00062 1.11443 D16 -2.00986 0.00000 0.00045 0.00015 0.00060 -2.00925 D17 1.11381 0.00000 0.00043 0.00019 0.00062 1.11443 D18 0.10504 0.00000 0.00043 0.00013 0.00056 0.10559 D19 -3.05448 0.00000 0.00040 0.00017 0.00057 -3.05391 D20 2.17156 0.00000 0.00049 0.00019 0.00068 2.17224 D21 -0.98796 0.00001 0.00046 0.00023 0.00070 -0.98726 D22 3.12670 0.00000 -0.00002 -0.00011 -0.00013 3.12657 D23 -0.01786 0.00000 -0.00006 -0.00003 -0.00009 -0.01795 D24 0.00373 0.00000 0.00001 -0.00016 -0.00015 0.00358 D25 -3.14083 0.00000 -0.00004 -0.00007 -0.00011 -3.14093 D26 3.12670 0.00000 -0.00002 -0.00011 -0.00013 3.12657 D27 -0.01786 0.00000 -0.00006 -0.00003 -0.00009 -0.01795 D28 0.00373 0.00000 0.00001 -0.00016 -0.00015 0.00358 D29 -3.14083 0.00000 -0.00004 -0.00007 -0.00011 -3.14093 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001389 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.090837D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0836 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5523 -DE/DX = 0.0001 ! ! R4 R(1,7) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3161 -DE/DX = 0.0 ! ! R9 R(7,9) 1.077 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0746 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.077 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.6829 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0027 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.3056 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7752 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.6125 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.3737 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.0027 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.7752 -DE/DX = 0.0 ! ! A9 A(1,4,12) 111.3737 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.6829 -DE/DX = 0.0 ! ! A11 A(5,4,12) 110.3056 -DE/DX = 0.0 ! ! A12 A(6,4,12) 109.6125 -DE/DX = 0.0 ! ! A13 A(1,7,8) 124.7526 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.5396 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6999 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8621 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8069 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3308 -DE/DX = 0.0 ! ! A19 A(4,12,13) 124.7526 -DE/DX = 0.0 ! ! A20 A(4,12,14) 115.5396 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6999 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8621 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8069 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3308 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -60.7638 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -177.9177 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) 61.1685 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -177.9177 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 64.9284 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) -55.9854 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 61.1685 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -55.9854 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) -176.8993 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 6.0181 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -175.0091 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 124.4214 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -56.6059 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -115.1563 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 63.8164 -DE/DX = 0.0 ! ! D16 D(1,4,12,13) -115.1563 -DE/DX = 0.0 ! ! D17 D(1,4,12,14) 63.8164 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) 6.0181 -DE/DX = 0.0 ! ! D19 D(5,4,12,14) -175.0091 -DE/DX = 0.0 ! ! D20 D(6,4,12,13) 124.4214 -DE/DX = 0.0 ! ! D21 D(6,4,12,14) -56.6059 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 179.1468 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -1.0232 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.2138 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.9562 -DE/DX = 0.0 ! ! D26 D(4,12,13,15) 179.1468 -DE/DX = 0.0 ! ! D27 D(4,12,13,16) -1.0232 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.2138 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9562 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.372298 0.340896 -0.106490 2 1 0 -2.998293 0.794023 0.804031 3 1 0 -4.455204 0.289579 -0.029045 4 6 0 -2.810658 -1.101715 -0.220810 5 1 0 -1.728704 -1.056963 -0.261141 6 1 0 -3.157952 -1.539468 -1.153053 7 6 0 -2.989141 1.176603 -1.302943 8 6 0 -2.205504 2.233101 -1.260160 9 1 0 -3.390306 0.847643 -2.246782 10 1 0 -1.952145 2.786815 -2.144111 11 1 0 -1.786273 2.590310 -0.337460 12 6 0 -3.256436 -1.958835 0.938215 13 6 0 -2.452060 -2.472297 1.844549 14 1 0 -4.317488 -2.129894 1.008122 15 1 0 -2.821566 -3.065730 2.659081 16 1 0 -1.388598 -2.322487 1.808019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083630 0.000000 3 H 1.086884 1.752447 0.000000 4 C 1.552300 2.163176 2.162639 0.000000 5 H 2.163176 2.484471 3.049729 1.083630 0.000000 6 H 2.162639 3.049729 2.508320 1.086884 1.752447 7 C 1.508878 2.141446 2.135174 2.528556 2.768189 8 C 2.504555 2.638246 3.217774 3.545060 3.471296 9 H 2.199537 3.076363 2.522658 2.870636 3.214221 10 H 3.485864 3.709069 4.120073 4.422307 4.286039 11 H 2.762007 2.449213 3.537185 3.833278 3.648526 12 C 2.528556 2.768189 2.725436 1.508878 2.141446 13 C 3.545060 3.471296 3.892416 2.504555 2.638246 14 H 2.870636 3.214221 2.636006 2.199537 3.076363 15 H 4.422307 4.286039 4.599227 3.485864 3.709069 16 H 3.833278 3.648526 4.427388 2.762007 2.449213 6 7 8 9 10 6 H 0.000000 7 C 2.725436 0.000000 8 C 3.892416 1.316095 0.000000 9 H 2.636006 1.077023 2.072842 0.000000 10 H 4.599227 2.091820 1.073388 2.416451 0.000000 11 H 4.427388 2.092276 1.074583 3.042256 1.824860 12 C 2.135174 3.863315 4.848673 4.247169 5.807160 13 C 3.217774 4.848673 5.642763 5.351756 6.619485 14 H 2.522658 4.247169 5.351756 4.507748 6.301226 15 H 4.120073 5.807160 6.619485 6.301226 7.620947 16 H 3.537185 4.948075 5.552876 5.522496 6.483971 11 12 13 14 15 11 H 0.000000 12 C 4.948075 0.000000 13 C 5.552876 1.316095 0.000000 14 H 5.522496 1.077023 2.072842 0.000000 15 H 6.483971 2.091820 1.073388 2.416451 0.000000 16 H 5.375575 2.092276 1.074583 3.042256 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431192 0.645354 0.308680 2 1 0 1.058082 0.650855 -0.575194 3 1 0 1.084818 0.629355 1.176917 4 6 0 -0.431192 -0.645354 0.308680 5 1 0 -1.058082 -0.650855 -0.575194 6 1 0 -1.084818 -0.629355 1.176917 7 6 0 -0.431192 1.882916 0.346696 8 6 0 -0.504946 2.775828 -0.617345 9 1 0 -1.028693 2.005427 1.234369 10 1 0 -1.145564 3.634197 -0.546835 11 1 0 0.075230 2.686734 -1.517448 12 6 0 0.431192 -1.882916 0.346696 13 6 0 0.504946 -2.775828 -0.617345 14 1 0 1.028693 -2.005427 1.234369 15 1 0 1.145564 -3.634197 -0.546835 16 1 0 -0.075230 -2.686734 -1.517448 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171206 1.4219922 1.3774987 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05386 -0.97653 -0.86589 Alpha occ. eigenvalues -- -0.75997 -0.75535 -0.66086 -0.63384 -0.60300 Alpha occ. eigenvalues -- -0.59556 -0.54876 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46331 -0.37325 -0.35182 Alpha virt. eigenvalues -- 0.18370 0.19669 0.27888 0.29808 0.30483 Alpha virt. eigenvalues -- 0.30700 0.33669 0.35885 0.36286 0.36852 Alpha virt. eigenvalues -- 0.38330 0.39351 0.43980 0.51374 0.52701 Alpha virt. eigenvalues -- 0.60497 0.60505 0.86232 0.89314 0.93991 Alpha virt. eigenvalues -- 0.95002 0.97505 0.99923 1.01450 1.02003 Alpha virt. eigenvalues -- 1.08618 1.10576 1.12084 1.12153 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31664 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39103 1.41126 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47153 1.62021 1.64192 1.73395 Alpha virt. eigenvalues -- 1.73436 1.79833 1.99839 2.14840 2.23387 Alpha virt. eigenvalues -- 2.53134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464907 0.389223 0.385503 0.233633 -0.042666 -0.050094 2 H 0.389223 0.488041 -0.022514 -0.042666 -0.001121 0.003074 3 H 0.385503 -0.022514 0.512173 -0.050094 0.003074 -0.000965 4 C 0.233633 -0.042666 -0.050094 5.464907 0.389223 0.385503 5 H -0.042666 -0.001121 0.003074 0.389223 0.488041 -0.022514 6 H -0.050094 0.003074 -0.000965 0.385503 -0.022514 0.512173 7 C 0.272591 -0.047386 -0.048110 -0.081859 0.000413 0.000337 8 C -0.079776 0.001737 0.000964 0.000823 0.000842 0.000192 9 H -0.040288 0.002134 -0.000486 -0.000070 0.000191 0.001577 10 H 0.002631 0.000057 -0.000062 -0.000068 -0.000009 0.000000 11 H -0.001871 0.002201 0.000058 0.000055 0.000054 0.000004 12 C -0.081859 0.000413 0.000337 0.272591 -0.047386 -0.048110 13 C 0.000823 0.000842 0.000192 -0.079776 0.001737 0.000964 14 H -0.000070 0.000191 0.001577 -0.040288 0.002134 -0.000486 15 H -0.000068 -0.000009 0.000000 0.002631 0.000057 -0.000062 16 H 0.000055 0.000054 0.000004 -0.001871 0.002201 0.000058 7 8 9 10 11 12 1 C 0.272591 -0.079776 -0.040288 0.002631 -0.001871 -0.081859 2 H -0.047386 0.001737 0.002134 0.000057 0.002201 0.000413 3 H -0.048110 0.000964 -0.000486 -0.000062 0.000058 0.000337 4 C -0.081859 0.000823 -0.000070 -0.000068 0.000055 0.272591 5 H 0.000413 0.000842 0.000191 -0.000009 0.000054 -0.047386 6 H 0.000337 0.000192 0.001577 0.000000 0.000004 -0.048110 7 C 5.269494 0.545288 0.397885 -0.051328 -0.054735 0.004570 8 C 0.545288 5.194367 -0.040748 0.396082 0.399774 -0.000035 9 H 0.397885 -0.040748 0.460062 -0.002132 0.002314 -0.000063 10 H -0.051328 0.396082 -0.002132 0.466465 -0.021613 0.000001 11 H -0.054735 0.399774 0.002314 -0.021613 0.468200 -0.000002 12 C 0.004570 -0.000035 -0.000063 0.000001 -0.000002 5.269494 13 C -0.000035 0.000000 0.000000 0.000000 0.000000 0.545288 14 H -0.000063 0.000000 0.000002 0.000000 0.000000 0.397885 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051328 16 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.054735 13 14 15 16 1 C 0.000823 -0.000070 -0.000068 0.000055 2 H 0.000842 0.000191 -0.000009 0.000054 3 H 0.000192 0.001577 0.000000 0.000004 4 C -0.079776 -0.040288 0.002631 -0.001871 5 H 0.001737 0.002134 0.000057 0.002201 6 H 0.000964 -0.000486 -0.000062 0.000058 7 C -0.000035 -0.000063 0.000001 -0.000002 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.545288 0.397885 -0.051328 -0.054735 13 C 5.194367 -0.040748 0.396082 0.399774 14 H -0.040748 0.460062 -0.002132 0.002314 15 H 0.396082 -0.002132 0.466465 -0.021613 16 H 0.399774 0.002314 -0.021613 0.468200 Mulliken charges: 1 1 C -0.452674 2 H 0.225730 3 H 0.218349 4 C -0.452674 5 H 0.225730 6 H 0.218349 7 C -0.207061 8 C -0.419508 9 H 0.219624 10 H 0.209976 11 H 0.205563 12 C -0.207061 13 C -0.419508 14 H 0.219624 15 H 0.209976 16 H 0.205563 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008595 4 C -0.008595 7 C 0.012563 8 C -0.003969 12 C 0.012563 13 C -0.003969 Electronic spatial extent (au): = 894.9563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2021 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9996 YY= -39.8971 ZZ= -37.1324 XY= -2.0148 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9899 YY= -0.8874 ZZ= 1.8773 XY= -2.0148 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0825 XYY= 0.0000 XXY= 0.0000 XXZ= 2.3111 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.3963 XYZ= -3.7355 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.8893 YYYY= -989.6785 ZZZZ= -120.6280 XXXY= 82.4534 XXXZ= 0.0000 YYYX= 33.8177 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -182.0416 XXZZ= -39.1379 YYZZ= -179.7619 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 28.4122 N-N= 2.132979188319D+02 E-N=-9.647767097911D+02 KE= 2.312831321594D+02 Symmetry A KE= 1.169401543458D+02 Symmetry B KE= 1.143429778136D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RHF|3-21G|C6H10|AM6913|07-Dec-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-3.3722978954,0.3408964783,-0.106490477|H,-2.998292 779,0.7940228127,0.8040314484|H,-4.4552042979,0.2895792813,-0.02904457 16|C,-2.8106577189,-1.1017147833,-0.2208104029|H,-1.7287038367,-1.0569 628243,-0.2611407571|H,-3.1579524532,-1.5394677469,-1.1530530269|C,-2. 9891413891,1.1766025681,-1.3029431407|C,-2.2055039169,2.2331006244,-1. 2601595493|H,-3.3903062841,0.8476433032,-2.2467816965|H,-1.9521449235, 2.7868153294,-2.1441108985|H,-1.7862730125,2.5903104613,-0.337460066|C ,-3.256436195,-1.9588350197,0.9382146201|C,-2.4520598281,-2.4722974405 ,1.8445485925|H,-4.3174878294,-2.1298938673,1.0081216294|H,-2.82156647 73,-3.0657298825,2.6590812897|H,-1.3885983918,-2.3224872769,1.80801855 4||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6926024|RMSD=2.500e-009| RMSF=1.824e-005|Dipole=-0.0654936,-0.0223961,-0.0391439|Quadrupole=0.6 119669,-1.3663344,0.7543675,1.2832727,0.5771534,-0.5667872|PG=C02 [X(C 6H10)]||@ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 10:53:07 2015.