Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6372. 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 23-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\A_react New3.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 -2.86081 -0.91009 0.01168 H -2.48192 -1.91072 0.02064 H -3.93038 -0.93352 0.03105 C -2.34145 -0.15344 1.24835 H -1.27188 -0.13001 1.22898 H -2.72034 0.84719 1.23939 C -2.81615 -0.87067 2.52579 H -3.73965 -1.41107 2.52416 C -2.38611 -0.19286 -1.26576 H -2.23077 0.86577 -1.25861 C -2.16513 -0.90252 -2.39895 H -1.83531 -0.40418 -3.28652 H -2.32047 -1.96116 -2.40609 C -2.06422 -0.81739 3.65199 H -2.39404 -1.31572 4.53956 H -1.14071 -0.27699 3.65361 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(1,9) 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(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 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(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,14) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,14) 120.0 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 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(2,1,4,7) -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(3,1,4,7) 60.0 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -150.0 estimate D2E/DX2 ! ! D11 D(2,1,9,11) 30.0 estimate D2E/DX2 ! ! D12 D(3,1,9,10) 90.0 estimate D2E/DX2 ! ! D13 D(3,1,9,11) -90.0 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,9,11) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -30.0 estimate D2E/DX2 ! ! D17 D(1,4,7,14) 150.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -150.0 estimate D2E/DX2 ! ! D19 D(5,4,7,14) 30.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 90.0 estimate D2E/DX2 ! ! D21 D(6,4,7,14) -90.0 estimate D2E/DX2 ! ! D22 D(4,7,14,15) 179.9999 estimate D2E/DX2 ! ! D23 D(4,7,14,16) -0.0002 estimate D2E/DX2 ! ! D24 D(8,7,14,15) -0.0001 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 179.9998 estimate D2E/DX2 ! ! D26 D(1,9,11,12) 179.9999 estimate D2E/DX2 ! ! D27 D(1,9,11,13) -0.0001 estimate D2E/DX2 ! ! D28 D(10,9,11,12) -0.0001 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 179.9999 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 -2.860810 -0.910092 0.011683 2 1 0 -2.481918 -1.910722 0.020643 3 1 0 -3.930378 -0.933521 0.031051 4 6 0 -2.341449 -0.153440 1.248349 5 1 0 -1.271881 -0.130011 1.228980 6 1 0 -2.720341 0.847190 1.239388 7 6 0 -2.816146 -0.870667 2.525787 8 1 0 -3.739654 -1.411067 2.524162 9 6 0 -2.386113 -0.192865 -1.265755 10 1 0 -2.230768 0.865774 -1.258611 11 6 0 -2.165131 -0.902516 -2.398949 12 1 0 -1.835311 -0.404182 -3.286520 13 1 0 -2.320475 -1.961155 -2.406094 14 6 0 -2.064219 -0.817388 3.651990 15 1 0 -2.394042 -1.315720 4.539561 16 1 0 -1.140710 -0.276991 3.653614 --------------------------------------------------------------------- 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 2.514809 2.732978 2.732978 1.540000 2.148263 8 H 2.708485 2.845902 2.545589 2.272510 3.067328 9 C 1.540000 2.148263 2.148263 2.514809 2.732978 10 H 2.272510 3.067328 2.790944 2.708485 2.845902 11 C 2.509019 2.640315 3.003658 3.727598 3.815302 12 H 3.490808 3.691219 3.959266 4.569911 4.558768 13 H 2.691159 2.432624 3.096368 4.077159 4.203141 14 C 3.727598 3.815302 4.075197 2.509019 2.640315 15 H 4.569911 4.558768 4.778395 3.490808 3.691219 16 H 4.077158 4.203141 4.619116 2.691159 2.432623 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.790944 1.070000 0.000000 9 C 2.732978 3.875582 4.204707 0.000000 10 H 2.545589 4.204707 4.665845 1.070000 0.000000 11 C 4.075197 4.967682 5.193724 1.355200 2.105120 12 H 4.778395 5.912915 6.197126 2.105120 2.425200 13 H 4.619116 5.075263 5.159853 2.105120 3.052261 14 C 3.003658 1.355200 2.105120 4.967682 5.193724 15 H 3.959266 2.105120 2.425200 5.912915 6.197126 16 H 3.096369 2.105120 3.052261 5.075263 5.159853 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 6.052379 6.954571 6.170433 0.000000 15 H 6.954572 7.898774 6.975967 1.070000 0.000000 16 H 6.170433 6.975966 6.399086 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.609191 0.470942 0.204111 2 1 0 0.582871 1.088146 -0.669541 3 1 0 0.582871 1.088146 1.077762 4 6 0 -0.609191 -0.470942 0.204111 5 1 0 -0.582871 -1.088146 -0.669540 6 1 0 -0.582871 -1.088146 1.077763 7 6 0 -1.903335 0.363799 0.204111 8 1 0 -1.917937 1.328173 0.667434 9 6 0 1.903335 -0.363798 0.204111 10 1 0 1.917937 -1.328173 0.667435 11 6 0 3.023687 0.123051 -0.382708 12 1 0 3.922865 -0.456931 -0.382706 13 1 0 3.009084 1.087424 -0.846033 14 6 0 -3.023687 -0.123051 -0.382708 15 1 0 -3.922865 0.456930 -0.382706 16 1 0 -3.009083 -1.087424 -0.846034 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0999511 1.3136140 1.2848888 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0228526854 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722041. 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) = -231.680423490 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17761 -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 -0.079922 0.000213 -0.000954 0.277474 -0.044267 -0.046700 8 H -0.002079 0.000480 0.001798 -0.032732 0.001708 0.001077 9 C 0.277474 -0.044267 -0.046700 -0.079922 0.000213 -0.000954 10 H -0.032732 0.001708 0.001077 -0.002079 0.000480 0.001798 11 C -0.085221 -0.000123 -0.001315 0.002988 0.000156 0.000064 12 H 0.002660 0.000062 -0.000060 -0.000073 -0.000003 0.000001 13 H -0.001515 0.001594 0.000265 0.000022 0.000007 0.000001 14 C 0.002988 0.000156 0.000064 -0.085221 -0.000123 -0.001315 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 -0.079922 -0.002079 0.277474 -0.032732 -0.085221 0.002660 2 H 0.000213 0.000480 -0.044267 0.001708 -0.000123 0.000062 3 H -0.000954 0.001798 -0.046700 0.001077 -0.001315 -0.000060 4 C 0.277474 -0.032732 -0.079922 -0.002079 0.002988 -0.000073 5 H -0.044267 0.001708 0.000213 0.000480 0.000156 -0.000003 6 H -0.046700 0.001077 -0.000954 0.001798 0.000064 0.000001 7 C 5.279350 0.398170 0.004623 0.000011 -0.000070 0.000000 8 H 0.398170 0.446715 0.000011 0.000002 -0.000001 0.000000 9 C 0.004623 0.000011 5.279350 0.398170 0.540279 -0.051098 10 H 0.000011 0.000002 0.398170 0.446715 -0.038747 -0.001298 11 C -0.000070 -0.000001 0.540279 -0.038747 5.213507 0.393695 12 H 0.000000 0.000000 -0.051098 -0.001298 0.393695 0.465166 13 H 0.000000 0.000000 -0.054058 0.001977 0.400240 -0.018942 14 C 0.540279 -0.038747 -0.000070 -0.000001 0.000000 0.000000 15 H -0.051098 -0.001298 0.000000 0.000000 0.000000 0.000000 16 H -0.054058 0.001977 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.001515 0.002988 -0.000073 0.000022 2 H 0.001594 0.000156 -0.000003 0.000007 3 H 0.000265 0.000064 0.000001 0.000001 4 C 0.000022 -0.085221 0.002660 -0.001515 5 H 0.000007 -0.000123 0.000062 0.001594 6 H 0.000001 -0.001315 -0.000060 0.000265 7 C 0.000000 0.540279 -0.051098 -0.054058 8 H 0.000000 -0.038747 -0.001298 0.001977 9 C -0.054058 -0.000070 0.000000 0.000000 10 H 0.001977 -0.000001 0.000000 0.000000 11 C 0.400240 0.000000 0.000000 0.000000 12 H -0.018942 0.000000 0.000000 0.000000 13 H 0.462601 0.000000 0.000000 0.000000 14 C 0.000000 5.213507 0.393695 0.400240 15 H 0.000000 0.393695 0.465166 -0.018942 16 H 0.000000 0.400240 -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 H 0.222919 9 C -0.223050 10 H 0.222919 11 C -0.425453 12 H 0.209889 13 H 0.207809 14 C -0.425453 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 9 C -0.000132 11 C -0.007755 14 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= -39.5340 YY= -37.1809 ZZ= -40.8261 XY= -0.7803 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3537 YY= 1.9994 ZZ= -1.6458 XY= -0.7803 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= -6.7503 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.5815 XYZ= -6.0354 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1076.4795 YYYY= -105.2096 ZZZZ= -82.5186 XXXY= -23.1748 XXXZ= 0.0000 YYYX= -0.7669 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -196.3024 XXZZ= -218.3433 YYZZ= -28.2538 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.3463 N-N= 2.110228526854D+02 E-N=-9.601092203119D+02 KE= 2.311245367089D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017139623 0.030859075 -0.011809165 2 1 0.001270391 -0.009033343 -0.000947243 3 1 -0.011194087 -0.000953228 0.000790966 4 6 -0.022079869 -0.027526179 0.011844648 5 1 0.008860888 0.002198298 0.000874441 6 1 -0.003314793 0.010741618 -0.000686699 7 6 0.046309297 0.017098253 0.035798185 8 1 -0.003588807 0.000381556 -0.003525991 9 6 0.001129840 -0.049102988 -0.036139071 10 1 -0.001662472 0.003161253 0.003563745 11 6 -0.005894503 0.035132463 0.041165751 12 1 0.000361440 -0.003661586 -0.004511962 13 1 0.001516899 -0.002316849 -0.004452500 14 6 -0.035188880 -0.007415685 -0.040870580 15 1 0.003574991 0.001005872 0.004483672 16 1 0.002760042 -0.000568528 0.004421802 ------------------------------------------------------------------- Cartesian Forces: Max 0.049102988 RMS 0.018669687 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 0.042847553 RMS 0.009129283 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=-1.52240956D-02 EMin= 2.36824020D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04859749 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 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 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R9 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R10 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R11 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R12 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R13 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 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 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A14 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A15 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A16 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A17 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A18 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A19 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A20 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A21 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 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 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D11 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D12 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D13 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 D14 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 D15 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D16 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 D17 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D18 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D19 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D20 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D21 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 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 -0.01345 -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 0.165754 0.001800 NO RMS Displacement 0.048375 0.001200 NO Predicted change in Energy=-8.187801D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.857870 -0.903850 -0.000916 2 1 0 -2.484237 -1.919371 0.010926 3 1 0 -3.942399 -0.936496 0.024934 4 6 0 -2.346012 -0.158587 1.260959 5 1 0 -1.264634 -0.124688 1.238661 6 1 0 -2.722022 0.859409 1.245605 7 6 0 -2.784309 -0.830869 2.556890 8 1 0 -3.738662 -1.323354 2.547502 9 6 0 -2.411403 -0.237080 -1.296905 10 1 0 -2.311957 0.832167 -1.281375 11 6 0 -2.153091 -0.893038 -2.406142 12 1 0 -1.849630 -0.381354 -3.299047 13 1 0 -2.236199 -1.961923 -2.446486 14 6 0 -2.068428 -0.832150 3.659126 15 1 0 -2.420447 -1.311074 4.552380 16 1 0 -1.108049 -0.355115 3.693166 --------------------------------------------------------------------- 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 2.559904 2.785105 2.786239 1.524304 2.132095 8 H 2.728775 2.891892 2.560180 2.225163 3.044779 9 C 1.524304 2.132095 2.140184 2.559904 2.785105 10 H 2.225163 3.044779 2.737325 2.728775 2.891892 11 C 2.506381 2.646741 3.018881 3.744899 3.829401 12 H 3.488154 3.704611 3.966952 4.592350 4.582455 13 H 2.736203 2.470264 3.173411 4.124224 4.230801 14 C 3.744899 3.829401 4.090233 2.506381 2.646741 15 H 4.592350 4.582456 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 2.140184 0.000000 8 H 2.737325 1.073974 0.000000 9 C 2.786239 3.917062 4.209641 0.000000 10 H 2.560180 4.209641 4.619747 1.073974 0.000000 11 C 4.090233 5.003398 5.218985 1.314311 2.065592 12 H 4.791077 5.947073 6.215943 2.084460 2.399454 13 H 4.671988 5.158825 5.254054 2.080220 3.028227 14 C 3.018881 1.314311 2.065592 5.003398 5.218985 15 H 3.966952 2.084460 2.399454 5.947073 6.215943 16 H 3.173410 2.080220 3.028227 5.158825 5.254054 11 12 13 14 15 11 C 0.000000 12 H 1.072934 0.000000 13 H 1.072870 1.836980 0.000000 14 C 6.066165 6.976193 6.211524 0.000000 15 H 6.976193 7.926861 7.031477 1.072934 0.000000 16 H 6.211524 7.031477 6.445919 1.072870 1.836980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623218 0.462639 0.206762 2 1 0 0.595454 1.095147 -0.670841 3 1 0 0.591910 1.095811 1.087699 4 6 0 -0.623218 -0.462639 0.206762 5 1 0 -0.595454 -1.095147 -0.670841 6 1 0 -0.591910 -1.095810 1.087699 7 6 0 -1.932579 0.317780 0.201834 8 1 0 -1.936043 1.259862 0.717479 9 6 0 1.932579 -0.317780 0.201834 10 1 0 1.936043 -1.259862 0.717479 11 6 0 3.031428 0.100163 -0.385759 12 1 0 3.934433 -0.478553 -0.356471 13 1 0 3.052853 1.033227 -0.914893 14 6 0 -3.031428 -0.100163 -0.385759 15 1 0 -3.934434 0.478552 -0.356471 16 1 0 -3.052853 -1.033227 -0.914893 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6799346 1.2947868 1.2732417 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3483106291 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\A_react New3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000223 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721981. 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004482620 0.005313143 -0.001539117 2 1 -0.002047108 -0.002215150 0.001024361 3 1 -0.000952369 -0.000430986 0.000862656 4 6 -0.003233062 -0.006156154 0.001530136 5 1 0.001277422 0.002734412 -0.001018829 6 1 0.000034553 0.001050196 -0.000856069 7 6 0.001467594 0.001807070 -0.006125324 8 1 -0.002614510 0.000696415 -0.001287078 9 6 -0.001065636 -0.002078256 0.006122440 10 1 -0.001611837 0.002154886 0.001317449 11 6 0.000982376 0.001046885 0.000950823 12 1 -0.000207575 -0.001843280 -0.001154258 13 1 0.000908765 -0.001272243 -0.002873749 14 6 -0.000612325 -0.001296521 -0.000953471 15 1 0.001642831 0.000874974 0.001143938 16 1 0.001548261 -0.000385389 0.002856092 ------------------------------------------------------------------- Cartesian Forces: Max 0.006156154 RMS 0.002354369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004871715 RMS 0.001852890 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=-2.57020289D-03 EMin= 2.34630879D-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 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 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R9 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R10 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R11 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R12 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R13 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 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 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A14 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A15 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A16 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A17 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A18 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A19 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A20 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A21 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 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 -2.68247 -0.00080 -0.00360 -0.16956 -0.17310 -2.85557 D11 0.46305 -0.00058 -0.00338 -0.15420 -0.15760 0.30544 D12 1.54151 -0.00117 -0.00163 -0.16758 -0.16918 1.37233 D13 -1.59616 -0.00095 -0.00141 -0.15221 -0.15368 -1.74984 D14 -0.57104 -0.00076 -0.00265 -0.15880 -0.16141 -0.73244 D15 2.57448 -0.00054 -0.00243 -0.14343 -0.14591 2.42857 D16 -0.57104 -0.00076 -0.00265 -0.15880 -0.16141 -0.73244 D17 2.57448 -0.00054 -0.00243 -0.14343 -0.14591 2.42857 D18 -2.68247 -0.00080 -0.00360 -0.16956 -0.17310 -2.85557 D19 0.46305 -0.00058 -0.00338 -0.15420 -0.15760 0.30544 D20 1.54151 -0.00117 -0.00163 -0.16758 -0.16918 1.37233 D21 -1.59616 -0.00095 -0.00141 -0.15221 -0.15368 -1.74984 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 0.00230 0.00184 3.13398 D26 3.13177 -0.00043 -0.00055 -0.01881 -0.01943 3.11234 D27 -0.01348 -0.00028 -0.00075 -0.01349 -0.01431 -0.02778 D28 -0.00580 -0.00019 -0.00032 -0.00302 -0.00328 -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 0.471861 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 -2.888302 -0.901606 0.014931 2 1 0 -2.521610 -1.922422 0.047158 3 1 0 -3.974426 -0.940033 0.066395 4 6 0 -2.359642 -0.131105 1.245429 5 1 0 -1.276155 -0.088651 1.202781 6 1 0 -2.731143 0.890707 1.204438 7 6 0 -2.796599 -0.767394 2.547576 8 1 0 -3.818291 -1.107472 2.578692 9 6 0 -2.474767 -0.249516 -1.287048 10 1 0 -2.542247 0.825370 -1.310337 11 6 0 -2.073660 -0.900166 -2.357037 12 1 0 -1.816329 -0.389536 -3.265228 13 1 0 -1.986500 -1.971545 -2.371643 14 6 0 -2.032567 -0.902804 3.609192 15 1 0 -2.400726 -1.338663 4.518180 16 1 0 -1.006384 -0.582539 3.615798 --------------------------------------------------------------------- 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 2.537856 2.767996 2.751971 1.513732 2.140307 8 H 2.734983 2.958748 2.522707 2.204210 3.064895 9 C 1.513732 2.140307 2.134854 2.537856 2.767996 10 H 2.204210 3.064895 2.657665 2.734983 2.958748 11 C 2.507962 2.650626 3.080183 3.694726 3.737228 12 H 3.488665 3.717399 4.007511 4.550604 4.510590 13 H 2.766541 2.477771 3.310574 4.075495 4.101998 14 C 3.694726 3.737228 4.040249 2.507962 2.650626 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 2.134854 0.000000 8 H 2.657665 1.077254 0.000000 9 C 2.751971 3.882798 4.181518 0.000000 10 H 2.522707 4.181518 4.526446 1.077254 0.000000 11 C 4.040249 4.959385 5.239096 1.314955 2.071866 12 H 4.738546 5.906979 6.218897 2.089579 2.413411 13 H 4.640618 5.128836 5.348635 2.092878 3.042690 14 C 3.080183 1.314955 2.071866 4.959385 5.239096 15 H 4.007511 2.089579 2.413411 5.906979 6.218897 16 H 3.310574 2.092878 3.042690 5.128836 5.348634 11 12 13 14 15 11 C 0.000000 12 H 1.073207 0.000000 13 H 1.075018 1.824885 0.000000 14 C 5.966371 6.896945 6.075748 0.000000 15 H 6.896945 7.862811 6.931217 1.073207 0.000000 16 H 6.075748 6.931218 6.224099 1.075018 1.824885 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604803 0.480659 0.232759 2 1 0 0.553229 1.120836 -0.641930 3 1 0 0.544482 1.118779 1.111938 4 6 0 -0.604803 -0.480659 0.232759 5 1 0 -0.553229 -1.120836 -0.641930 6 1 0 -0.544482 -1.118779 1.111938 7 6 0 -1.923601 0.262277 0.246886 8 1 0 -1.969623 1.114793 0.903829 9 6 0 1.923601 -0.262277 0.246886 10 1 0 1.969623 -1.114793 0.903829 11 6 0 2.982212 0.076210 -0.455878 12 1 0 3.903110 -0.470828 -0.389031 13 1 0 2.974296 0.915650 -1.127401 14 6 0 -2.982212 -0.076210 -0.455878 15 1 0 -3.903110 0.470828 -0.389031 16 1 0 -2.974296 -0.915650 -1.127401 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4937524 1.3154422 1.3105109 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0453774582 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\A_react New3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002298 Ang= -0.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722291. 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001341850 -0.001119021 -0.001277550 2 1 -0.001096174 0.000222663 -0.000194755 3 1 0.000256426 0.000426175 0.000127264 4 6 0.001552556 -0.000833676 0.001256760 5 1 -0.000614920 0.000931723 0.000207051 6 1 -0.000300415 -0.000396497 -0.000126952 7 6 -0.000934351 0.001668107 -0.002060551 8 1 -0.000179438 0.000901485 0.000399586 9 6 -0.001876171 0.000228000 0.002080743 10 1 -0.000907000 -0.000168521 -0.000391778 11 6 0.001447009 -0.000713306 -0.000846707 12 1 0.000433447 0.000014324 -0.000028250 13 1 -0.000150690 0.000298313 -0.000013275 14 6 0.001211493 -0.001080270 0.000827593 15 1 0.000149266 -0.000407439 0.000024068 16 1 -0.000332889 0.000027938 0.000016752 ------------------------------------------------------------------- Cartesian Forces: Max 0.002080743 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 0.001448653 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=-1.35698645D-03 EMin= 1.28323331D-03 Quartic linear search produced a step of 0.82904. Iteration 1 RMS(Cart)= 0.15709833 RMS(Int)= 0.03593927 Iteration 2 RMS(Cart)= 0.06572720 RMS(Int)= 0.00202380 Iteration 3 RMS(Cart)= 0.00318546 RMS(Int)= 0.00004478 Iteration 4 RMS(Cart)= 0.00000605 RMS(Int)= 0.00004469 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004469 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 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R9 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R10 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R11 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R12 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R13 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 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 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A14 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A15 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A16 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A17 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A18 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A19 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A20 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A21 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 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 -2.85557 -0.00060 -0.14351 -0.12330 -0.26680 -3.12238 D11 0.30544 -0.00091 -0.13066 -0.16492 -0.29559 0.00986 D12 1.37233 -0.00050 -0.14026 -0.12131 -0.26156 1.11077 D13 -1.74984 -0.00080 -0.12741 -0.16293 -0.29035 -2.04018 D14 -0.73244 -0.00058 -0.13381 -0.12467 -0.25848 -0.99092 D15 2.42857 -0.00088 -0.12096 -0.16630 -0.28726 2.14131 D16 -0.73244 -0.00058 -0.13381 -0.12467 -0.25848 -0.99092 D17 2.42857 -0.00088 -0.12096 -0.16630 -0.28726 2.14131 D18 -2.85557 -0.00060 -0.14351 -0.12330 -0.26680 -3.12238 D19 0.30544 -0.00091 -0.13066 -0.16492 -0.29559 0.00986 D20 1.37233 -0.00050 -0.14025 -0.12131 -0.26156 1.11077 D21 -1.74984 -0.00080 -0.12741 -0.16293 -0.29035 -2.04018 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 -0.00271 0.00253 -0.00018 -0.00925 D25 3.13398 -0.00005 0.00153 -0.01304 -0.01150 3.12248 D26 3.11234 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 0.751168 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 -2.954756 -0.895102 0.040650 2 1 0 -2.587650 -1.914567 0.104836 3 1 0 -4.039102 -0.939695 0.130195 4 6 0 -2.390806 -0.071751 1.220411 5 1 0 -1.308732 -0.029974 1.145811 6 1 0 -2.756300 0.950974 1.141285 7 6 0 -2.806553 -0.641755 2.550613 8 1 0 -3.871631 -0.732947 2.693706 9 6 0 -2.595020 -0.287311 -1.289150 10 1 0 -2.910620 0.735354 -1.422321 11 6 0 -1.938418 -0.898028 -2.252921 12 1 0 -1.709276 -0.412287 -3.182626 13 1 0 -1.588999 -1.910613 -2.158627 14 6 0 -1.984946 -1.028310 3.503763 15 1 0 -2.340368 -1.428856 4.434375 16 1 0 -0.916170 -0.972508 3.399278 --------------------------------------------------------------------- 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 2.527066 2.765826 2.732466 1.505718 2.142711 8 H 2.811701 3.122031 2.577282 2.191032 3.075484 9 C 1.505718 2.142711 2.127326 2.527066 2.765826 10 H 2.191032 3.075484 2.547462 2.811701 3.122031 11 C 2.508669 2.648372 3.177083 3.598809 3.563903 12 H 3.489103 3.719650 4.084242 4.468466 4.363711 13 H 2.780895 2.473982 3.490615 3.929657 3.812436 14 C 3.598809 3.563903 3.950744 2.508669 2.648372 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 2.127326 0.000000 8 H 2.547463 1.078510 0.000000 9 C 2.732466 3.861885 4.206123 0.000000 10 H 2.577282 4.206123 4.474498 1.078510 0.000000 11 C 3.950744 4.888075 5.313538 1.316418 2.074370 12 H 4.653058 5.841807 6.269760 2.094138 2.420534 13 H 4.521138 5.026866 5.490214 2.098375 3.047945 14 C 3.177083 1.316418 2.074370 4.888075 5.313538 15 H 4.084242 2.094138 2.420534 5.841807 6.269760 16 H 3.490615 2.098375 3.047945 5.026866 5.490213 11 12 13 14 15 11 C 0.000000 12 H 1.073686 0.000000 13 H 1.075320 1.818797 0.000000 14 C 5.758346 6.720363 5.744379 0.000000 15 H 6.720363 7.710409 6.653144 1.073686 0.000000 16 H 5.744379 6.653144 5.676535 1.075320 1.818797 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573476 -0.285743 0.517756 2 1 0 0.483463 0.588343 1.154990 3 1 0 0.468412 -1.160226 1.158110 4 6 0 -0.573476 -0.285743 -0.517756 5 1 0 -0.483463 0.588344 -1.154990 6 1 0 -0.468411 -1.160226 -1.158110 7 6 0 -1.925567 -0.319525 0.143979 8 1 0 -2.085300 -1.152294 0.810436 9 6 0 1.925567 -0.319525 -0.143979 10 1 0 2.085300 -1.152294 -0.810436 11 6 0 2.879056 0.572069 0.025945 12 1 0 3.825883 0.495902 -0.474574 13 1 0 2.758927 1.427466 0.666397 14 6 0 -2.879056 0.572069 -0.025945 15 1 0 -3.825883 0.495902 0.474574 16 1 0 -2.758927 1.427466 -0.666397 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3129430 1.3832625 1.3538270 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9139761191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\A_react New3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707098 -0.707098 0.003476 -0.003476 Ang= -90.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722489. 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) = -231.692267179 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002344877 -0.004581873 -0.000330110 2 1 0.000447010 0.001132375 -0.000339283 3 1 0.000731600 0.000652203 0.000407717 4 6 0.003373807 0.003887691 0.000322705 5 1 -0.000879258 -0.000840755 0.000342388 6 1 -0.000334870 -0.000919863 -0.000410557 7 6 -0.001524620 -0.001272938 0.001562456 8 1 0.000907507 0.000560387 0.000939529 9 6 0.000594112 0.001900732 -0.001555762 10 1 -0.000189143 -0.001045043 -0.000944697 11 6 0.001650779 -0.000389883 -0.000069861 12 1 -0.000482020 0.000828373 0.000440761 13 1 -0.001325096 0.000158013 0.000977021 14 6 0.000980218 -0.001385083 0.000050967 15 1 -0.000952898 0.000139678 -0.000430457 16 1 -0.000652251 0.001175986 -0.000962819 ------------------------------------------------------------------- Cartesian Forces: Max 0.004581873 RMS 0.001361090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002131328 RMS 0.000775750 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=-1.04502551D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28165 -0.28165 Iteration 1 RMS(Cart)= 0.10733588 RMS(Int)= 0.00574832 Iteration 2 RMS(Cart)= 0.00786830 RMS(Int)= 0.00004385 Iteration 3 RMS(Cart)= 0.00002587 RMS(Int)= 0.00004015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004015 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 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R9 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R10 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R11 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R12 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R13 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 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 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A14 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214 A15 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A16 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A17 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214 A18 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A19 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A20 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A21 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 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 -3.12238 0.00010 -0.07515 -0.06361 -0.13877 3.02204 D11 0.00986 0.00018 -0.08325 -0.04489 -0.12813 -0.11827 D12 1.11077 -0.00054 -0.07367 -0.07683 -0.15053 0.96024 D13 -2.04018 -0.00046 -0.08178 -0.05811 -0.13988 -2.18006 D14 -0.99092 -0.00038 -0.07280 -0.07731 -0.15012 -1.14104 D15 2.14131 -0.00030 -0.08091 -0.05859 -0.13948 2.00184 D16 -0.99092 -0.00038 -0.07280 -0.07731 -0.15012 -1.14104 D17 2.14131 -0.00030 -0.08091 -0.05859 -0.13948 2.00184 D18 -3.12238 0.00010 -0.07515 -0.06361 -0.13877 3.02204 D19 0.00986 0.00018 -0.08325 -0.04489 -0.12813 -0.11827 D20 1.11077 -0.00054 -0.07367 -0.07683 -0.15053 0.96024 D21 -2.04018 -0.00046 -0.08178 -0.05811 -0.13988 -2.18006 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 0.03371 -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 0.369212 0.001800 NO RMS Displacement 0.106913 0.001200 NO Predicted change in Energy=-3.230867D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.979608 -0.899730 0.053913 2 1 0 -2.595639 -1.910746 0.130426 3 1 0 -4.060234 -0.951825 0.169091 4 6 0 -2.395950 -0.046886 1.207364 5 1 0 -1.315518 -0.023827 1.120328 6 1 0 -2.753347 0.975370 1.102519 7 6 0 -2.804774 -0.587420 2.553646 8 1 0 -3.859460 -0.537568 2.769478 9 6 0 -2.644764 -0.309285 -1.291838 10 1 0 -3.087972 0.651414 -1.496906 11 6 0 -1.874684 -0.876868 -2.195013 12 1 0 -1.673155 -0.412419 -3.141657 13 1 0 -1.424325 -1.839673 -2.035541 14 6 0 -1.981277 -1.094943 3.445370 15 1 0 -2.327128 -1.462026 4.393051 16 1 0 -0.921512 -1.150942 3.275047 --------------------------------------------------------------------- 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 2.525227 2.768921 2.719388 1.507246 2.142411 8 H 2.877428 3.232252 2.640820 2.196094 3.074942 9 C 1.507246 2.142411 2.133243 2.525227 2.768921 10 H 2.196094 3.074942 2.508230 2.877428 3.232252 11 C 2.505803 2.645061 3.220440 3.540728 3.468693 12 H 3.486539 3.715170 4.117057 4.423802 4.294580 13 H 2.769155 2.463421 3.549183 3.830741 3.642615 14 C 3.540728 3.468692 3.882853 2.505803 2.645061 15 H 4.423802 4.294580 4.594105 3.486539 3.715170 16 H 3.830740 3.642615 4.420202 2.769155 2.463421 6 7 8 9 10 6 H 0.000000 7 C 2.133243 0.000000 8 H 2.508230 1.077696 0.000000 9 C 2.719388 3.858848 4.245219 0.000000 10 H 2.640820 4.245219 4.495654 1.077696 0.000000 11 C 3.882853 4.847536 5.357297 1.315636 2.072454 12 H 4.594105 5.809274 6.303737 2.092006 2.416330 13 H 4.420202 4.953223 5.541982 2.093956 3.043577 14 C 3.220441 1.315636 2.072454 4.847536 5.357297 15 H 4.117057 2.092006 2.416330 5.809273 6.303737 16 H 3.549183 2.093956 3.043577 4.953223 5.541983 11 12 13 14 15 11 C 0.000000 12 H 1.073527 0.000000 13 H 1.074824 1.822762 0.000000 14 C 5.645603 6.629457 5.559245 0.000000 15 H 6.629457 7.635520 6.502651 1.073527 0.000000 16 H 5.559245 6.502651 5.378617 1.074824 1.822762 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.555722 -0.302450 0.539244 2 1 0 0.449211 0.580817 1.158870 3 1 0 0.420034 -1.169807 1.181906 4 6 0 -0.555723 -0.302450 -0.539244 5 1 0 -0.449211 0.580816 -1.158870 6 1 0 -0.420034 -1.169807 -1.181906 7 6 0 -1.927620 -0.347072 0.083408 8 1 0 -2.159730 -1.250539 0.623131 9 6 0 1.927620 -0.347072 -0.083408 10 1 0 2.159730 -1.250539 -0.623131 11 6 0 2.822791 0.614108 -0.007903 12 1 0 3.789021 0.527059 -0.467557 13 1 0 2.636288 1.524953 0.531380 14 6 0 -2.822791 0.614108 0.007903 15 1 0 -3.789021 0.527059 0.467558 16 1 0 -2.636288 1.524953 -0.531380 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5002226 1.4220081 1.3773744 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3721843765 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\A_react New3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.002533 0.000000 Ang= 0.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722433. 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000939854 -0.001756613 -0.000272906 2 1 0.000320418 0.000437571 -0.000087676 3 1 0.000639939 0.000218548 -0.000172808 4 6 0.001279604 0.001527430 0.000270484 5 1 -0.000284904 -0.000461532 0.000087422 6 1 0.000038646 -0.000676349 0.000167921 7 6 -0.001148805 0.001481298 0.001150777 8 1 0.000330884 -0.000786336 -0.000171898 9 6 -0.001814999 0.000518170 -0.001129501 10 1 0.000854704 -0.000013493 0.000163389 11 6 -0.000078020 -0.001063948 -0.001014315 12 1 0.000363449 0.000535006 0.000406175 13 1 0.000061909 0.000262839 0.000582384 14 6 0.000967317 0.000463921 0.001007902 15 1 -0.000364008 -0.000534593 -0.000406157 16 1 -0.000226282 -0.000151919 -0.000581192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001814999 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 0.001833924 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=-4.23005446D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81106 0.22206 -0.03311 Iteration 1 RMS(Cart)= 0.01280154 RMS(Int)= 0.00012291 Iteration 2 RMS(Cart)= 0.00018280 RMS(Int)= 0.00003524 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003524 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 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R9 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R10 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R11 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R12 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R13 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 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 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A14 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A15 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A16 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A17 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A18 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A19 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A20 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A21 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 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 3.02204 0.00042 0.01739 0.00460 0.02200 3.04403 D11 -0.11827 -0.00013 0.01442 -0.02048 -0.00607 -0.12434 D12 0.96024 0.00032 0.01978 -0.00223 0.01756 0.97780 D13 -2.18006 -0.00023 0.01682 -0.02732 -0.01051 -2.19057 D14 -1.14104 0.00029 0.01980 -0.00250 0.01731 -1.12373 D15 2.00184 -0.00026 0.01684 -0.02758 -0.01075 1.99108 D16 -1.14104 0.00029 0.01980 -0.00250 0.01731 -1.12373 D17 2.00184 -0.00026 0.01684 -0.02758 -0.01075 1.99108 D18 3.02204 0.00042 0.01738 0.00460 0.02200 3.04403 D19 -0.11827 -0.00013 0.01442 -0.02048 -0.00607 -0.12434 D20 0.96024 0.00032 0.01978 -0.00223 0.01756 0.97780 D21 -2.18006 -0.00023 0.01682 -0.02732 -0.01051 -2.19057 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 -0.02107 3.13512 D26 3.13614 0.00088 0.00211 0.02737 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 0.042735 0.001800 NO RMS Displacement 0.012897 0.001200 NO Predicted change in Energy=-8.918305D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988403 -0.897981 0.055332 2 1 0 -2.601095 -1.906946 0.135003 3 1 0 -4.067783 -0.949077 0.173128 4 6 0 -2.400878 -0.039377 1.206044 5 1 0 -1.321130 -0.020161 1.115830 6 1 0 -2.758761 0.981366 1.098576 7 6 0 -2.805486 -0.578132 2.556396 8 1 0 -3.860348 -0.546316 2.772112 9 6 0 -2.653670 -0.312086 -1.294519 10 1 0 -3.080218 0.655531 -1.499589 11 6 0 -1.874852 -0.883625 -2.188354 12 1 0 -1.650541 -0.414060 -3.127128 13 1 0 -1.426441 -1.845244 -2.017486 14 6 0 -1.975141 -1.092212 3.438669 15 1 0 -2.317284 -1.482282 4.378289 16 1 0 -0.917317 -1.146773 3.256977 --------------------------------------------------------------------- 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 2.528060 2.769597 2.722308 1.509111 2.142399 8 H 2.874865 3.223565 2.638174 2.199911 3.076968 9 C 1.509111 2.142399 2.135289 2.528060 2.769597 10 H 2.199911 3.076968 2.519530 2.874865 3.223565 11 C 2.504861 2.640569 3.223325 3.537145 3.459742 12 H 3.485987 3.711301 4.125650 4.413589 4.273916 13 H 2.762898 2.452922 3.546631 3.821234 3.627629 14 C 3.537145 3.459742 3.881159 2.504861 2.640569 15 H 4.413589 4.273916 4.586059 3.485987 3.711301 16 H 3.821234 3.627629 4.413009 2.762898 2.452922 6 7 8 9 10 6 H 0.000000 7 C 2.135289 0.000000 8 H 2.519530 1.077163 0.000000 9 C 2.722308 3.863078 4.248343 0.000000 10 H 2.638174 4.248343 4.505604 1.077163 0.000000 11 C 3.881159 4.844797 5.353708 1.316114 2.072753 12 H 4.586059 5.802005 6.300933 2.091679 2.415964 13 H 4.413008 4.942442 5.527329 2.092689 3.042544 14 C 3.223325 1.316114 2.072753 4.844797 5.353708 15 H 4.125650 2.091679 2.415964 5.802005 6.300933 16 H 3.546631 2.092689 3.042544 4.942442 5.527329 11 12 13 14 15 11 C 0.000000 12 H 1.073360 0.000000 13 H 1.074700 1.824778 0.000000 14 C 5.631781 6.608702 5.535138 0.000000 15 H 6.608702 7.610317 6.467710 1.073360 0.000000 16 H 5.535138 6.467710 5.344813 1.074700 1.824778 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554924 -0.308450 0.541932 2 1 0 0.446193 0.576419 1.158009 3 1 0 0.417514 -1.175347 1.183145 4 6 0 -0.554924 -0.308450 -0.541932 5 1 0 -0.446193 0.576419 -1.158009 6 1 0 -0.417514 -1.175347 -1.183145 7 6 0 -1.929942 -0.350595 0.078521 8 1 0 -2.161870 -1.244121 0.633589 9 6 0 1.929942 -0.350595 -0.078521 10 1 0 2.161870 -1.244121 -0.633589 11 6 0 2.815884 0.619986 -0.006152 12 1 0 3.774207 0.548915 -0.484343 13 1 0 2.618706 1.528485 0.533042 14 6 0 -2.815884 0.619986 0.006152 15 1 0 -3.774208 0.548915 0.484343 16 1 0 -2.618706 1.528485 -0.533042 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3517453 1.4261406 1.3802677 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3581624209 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\A_react New3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000131 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722433. 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000731871 -0.000525237 -0.000469021 2 1 0.000039665 0.000052364 -0.000091840 3 1 0.000066031 -0.000035974 0.000001266 4 6 0.000217648 0.000872146 0.000472708 5 1 -0.000032796 -0.000056999 0.000091791 6 1 0.000058063 -0.000047748 -0.000002154 7 6 -0.000064980 -0.000666109 -0.000385083 8 1 0.000120486 0.000218317 0.000032827 9 6 0.000597136 0.000307123 0.000381273 10 1 -0.000157659 -0.000193254 -0.000032566 11 6 0.000258691 0.000050438 0.000108483 12 1 -0.000189750 -0.000103519 -0.000128817 13 1 -0.000188222 -0.000002702 -0.000029394 14 6 0.000049011 -0.000258016 -0.000110690 15 1 0.000026218 0.000213838 0.000129989 16 1 -0.000067672 0.000175331 0.000031230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872146 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=-4.20972684D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80235 0.21942 -0.10375 0.08198 Iteration 1 RMS(Cart)= 0.01599656 RMS(Int)= 0.00012559 Iteration 2 RMS(Cart)= 0.00022320 RMS(Int)= 0.00001042 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001042 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 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R9 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R10 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R11 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R12 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R13 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 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 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A14 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A15 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A16 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A17 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A18 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A19 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A20 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A21 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 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 3.04403 -0.00007 0.01450 -0.00074 0.01377 3.05780 D11 -0.12434 0.00015 0.02264 0.00027 0.02291 -0.10143 D12 0.97780 -0.00009 0.01470 -0.00050 0.01420 0.99200 D13 -2.19057 0.00013 0.02283 0.00050 0.02334 -2.16723 D14 -1.12373 -0.00009 0.01450 -0.00123 0.01327 -1.11045 D15 1.99108 0.00013 0.02264 -0.00022 0.02242 2.01350 D16 -1.12373 -0.00009 0.01450 -0.00123 0.01327 -1.11045 D17 1.99108 0.00013 0.02264 -0.00022 0.02242 2.01350 D18 3.04403 -0.00007 0.01450 -0.00073 0.01377 3.05780 D19 -0.12434 0.00015 0.02264 0.00027 0.02291 -0.10143 D20 0.97780 -0.00009 0.01470 -0.00050 0.01420 0.99200 D21 -2.19057 0.00013 0.02283 0.00050 0.02334 -2.16723 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 0.00571 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 0.055199 0.001800 NO RMS Displacement 0.015991 0.001200 NO Predicted change in Energy=-1.101872D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987168 -0.894959 0.051810 2 1 0 -2.602551 -1.905097 0.128877 3 1 0 -4.067208 -0.943889 0.162958 4 6 0 -2.403183 -0.041677 1.209572 5 1 0 -1.323329 -0.019543 1.121983 6 1 0 -2.763256 0.978823 1.108773 7 6 0 -2.807486 -0.590735 2.555864 8 1 0 -3.863737 -0.575527 2.765635 9 6 0 -2.642728 -0.305516 -1.294051 10 1 0 -3.054339 0.669568 -1.493274 11 6 0 -1.879844 -0.887778 -2.194824 12 1 0 -1.653710 -0.419533 -3.133852 13 1 0 -1.451136 -1.859455 -2.031157 14 6 0 -1.973095 -1.086072 3.445160 15 1 0 -2.313328 -1.477339 4.385008 16 1 0 -0.913251 -1.118645 3.270796 --------------------------------------------------------------------- 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 2.528858 2.767637 2.727199 1.509114 2.141261 8 H 2.869713 3.211049 2.636478 2.199896 3.076424 9 C 1.509114 2.141261 2.135308 2.528858 2.767637 10 H 2.199896 3.076424 2.524331 2.869713 3.211049 11 C 2.504713 2.637581 3.216651 3.546785 3.473435 12 H 3.486056 3.708450 4.119330 4.423779 4.287339 13 H 2.761957 2.448181 3.535001 3.835758 3.652931 14 C 3.546785 3.473435 3.895943 2.504713 2.637581 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 2.135308 0.000000 8 H 2.524331 1.076987 0.000000 9 C 2.727199 3.863980 4.247919 0.000000 10 H 2.636478 4.247919 4.510397 1.076987 0.000000 11 C 3.895943 4.849515 5.351587 1.316212 2.072905 12 H 4.602865 5.808044 6.301785 2.091895 2.416485 13 H 4.431325 4.948748 5.520718 2.092354 3.042291 14 C 3.216651 1.316212 2.072905 4.849515 5.351587 15 H 4.119330 2.091895 2.416485 5.808044 6.301785 16 H 3.535001 2.092354 3.042291 4.948748 5.520718 11 12 13 14 15 11 C 0.000000 12 H 1.073389 0.000000 13 H 1.074585 1.824923 0.000000 14 C 5.644239 6.620399 5.555233 0.000000 15 H 6.620399 7.621503 6.485103 1.073389 0.000000 16 H 5.555233 6.485103 5.380412 1.074585 1.824923 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558791 -0.309741 0.538645 2 1 0 0.452832 0.573568 1.157341 3 1 0 0.428354 -1.178357 1.178742 4 6 0 -0.558791 -0.309741 -0.538645 5 1 0 -0.452832 0.573568 -1.157341 6 1 0 -0.428354 -1.178357 -1.178742 7 6 0 -1.929851 -0.345847 0.090893 8 1 0 -2.156211 -1.231201 0.660814 9 6 0 1.929851 -0.345847 -0.090893 10 1 0 2.156211 -1.231201 -0.660814 11 6 0 2.822119 0.617563 -0.000835 12 1 0 3.780484 0.548743 -0.479336 13 1 0 2.631687 1.515397 0.558060 14 6 0 -2.822119 0.617563 0.000835 15 1 0 -3.780484 0.548743 0.479336 16 1 0 -2.631687 1.515397 -0.558060 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4161085 1.4212905 1.3769493 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2745560958 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\A_react New3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000393 0.000000 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722433. 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054958 0.000004364 -0.000219373 2 1 0.000019648 0.000008386 0.000048419 3 1 -0.000029645 0.000055417 0.000050700 4 6 0.000018695 -0.000054054 0.000218843 5 1 -0.000000898 -0.000021035 -0.000048553 6 1 -0.000062983 0.000007075 -0.000050034 7 6 0.000152757 -0.000010204 -0.000022033 8 1 -0.000031563 0.000016491 -0.000010910 9 6 0.000066864 -0.000137968 0.000020451 10 1 -0.000026998 0.000023019 0.000011332 11 6 -0.000058941 0.000090873 0.000095906 12 1 -0.000007521 -0.000013888 -0.000003909 13 1 0.000004108 0.000003173 -0.000009647 14 6 -0.000107272 0.000021272 -0.000094708 15 1 0.000010100 0.000012145 0.000003889 16 1 -0.000001309 -0.000005063 0.000009627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219373 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 0.000127959 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=-2.42029184D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80761 0.14674 0.05659 -0.01637 0.00543 Iteration 1 RMS(Cart)= 0.00331406 RMS(Int)= 0.00000560 Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 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 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R9 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R10 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R11 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R12 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R13 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 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 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A14 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A15 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A16 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A17 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A18 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A19 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A20 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A21 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 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 3.05780 0.00002 -0.00372 0.00041 -0.00332 3.05448 D11 -0.10143 0.00002 -0.00393 0.00032 -0.00360 -0.10504 D12 0.99200 -0.00005 -0.00376 -0.00028 -0.00404 0.98796 D13 -2.16723 -0.00005 -0.00396 -0.00036 -0.00433 -2.17156 D14 -1.11045 0.00000 -0.00358 0.00023 -0.00336 -1.11381 D15 2.01350 0.00000 -0.00379 0.00014 -0.00364 2.00986 D16 -1.11045 0.00000 -0.00358 0.00023 -0.00336 -1.11381 D17 2.01350 0.00000 -0.00379 0.00014 -0.00364 2.00986 D18 3.05780 0.00002 -0.00372 0.00041 -0.00332 3.05448 D19 -0.10143 0.00002 -0.00393 0.00032 -0.00360 -0.10504 D20 0.99200 -0.00005 -0.00376 -0.00028 -0.00404 0.98796 D21 -2.16723 -0.00005 -0.00396 -0.00036 -0.00433 -2.17156 D22 -3.12669 -0.00001 0.00018 -0.00019 -0.00001 -3.12670 D23 0.01756 0.00000 0.00051 -0.00021 0.00029 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 0.012332 0.001800 NO RMS Displacement 0.003316 0.001200 NO Predicted change in Energy=-5.428129D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986635 -0.896063 0.052336 2 1 0 -2.601078 -1.905822 0.129713 3 1 0 -4.066515 -0.945454 0.165193 4 6 0 -2.401965 -0.041755 1.209035 5 1 0 -1.322113 -0.020632 1.121127 6 1 0 -2.761568 0.978782 1.106521 7 6 0 -2.807094 -0.588627 2.555702 8 1 0 -3.863156 -0.569001 2.766242 9 6 0 -2.644534 -0.306669 -1.293879 10 1 0 -3.060179 0.666590 -1.493844 11 6 0 -1.879124 -0.886322 -2.194022 12 1 0 -1.654949 -0.417954 -3.133457 13 1 0 -1.446384 -1.856088 -2.029651 14 6 0 -1.974184 -1.087279 3.444360 15 1 0 -2.315260 -1.476779 4.384635 16 1 0 -0.914609 -1.124302 3.269265 --------------------------------------------------------------------- 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 2.528556 2.768189 2.725436 1.508878 2.141446 8 H 2.870636 3.214221 2.636006 2.199537 3.076363 9 C 1.508878 2.141446 2.135174 2.528556 2.768189 10 H 2.199537 3.076363 2.522658 2.870636 3.214221 11 C 2.504555 2.638246 3.217774 3.545060 3.471296 12 H 3.485864 3.709069 4.120073 4.422307 4.286039 13 H 2.762007 2.449213 3.537185 3.833278 3.648526 14 C 3.545060 3.471296 3.892416 2.504555 2.638246 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 2.135174 0.000000 8 H 2.522658 1.077023 0.000000 9 C 2.725436 3.863315 4.247169 0.000000 10 H 2.636006 4.247169 4.507748 1.077023 0.000000 11 C 3.892416 4.848673 5.351756 1.316095 2.072842 12 H 4.599227 5.807160 6.301226 2.091820 2.416451 13 H 4.427388 4.948075 5.522496 2.092276 3.042256 14 C 3.217774 1.316095 2.072842 4.848673 5.351756 15 H 4.120073 2.091820 2.416451 5.807160 6.301226 16 H 3.537185 2.092276 3.042256 4.948075 5.522496 11 12 13 14 15 11 C 0.000000 12 H 1.073388 0.000000 13 H 1.074583 1.824860 0.000000 14 C 5.642763 6.619485 5.552876 0.000000 15 H 6.619485 7.620947 6.483971 1.073388 0.000000 16 H 5.552876 6.483971 5.375575 1.074583 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558159 -0.308680 0.539322 2 1 0 0.451828 0.575194 1.157152 3 1 0 0.425907 -1.176917 1.179627 4 6 0 -0.558159 -0.308680 -0.539322 5 1 0 -0.451828 0.575194 -1.157152 6 1 0 -0.425907 -1.176917 -1.179627 7 6 0 -1.929622 -0.346696 0.088656 8 1 0 -2.156676 -1.234369 0.654750 9 6 0 1.929622 -0.346696 -0.088656 10 1 0 2.156676 -1.234369 -0.654750 11 6 0 2.821381 0.617345 -0.002066 12 1 0 3.780194 0.546835 -0.479420 13 1 0 2.630297 1.517448 0.552937 14 6 0 -2.821381 0.617345 0.002066 15 1 0 -3.780194 0.546835 0.479420 16 1 0 -2.630297 1.517448 -0.552937 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171207 1.4219922 1.3774987 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2979187935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\A_react New3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722433. 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016914 -0.000023841 -0.000071991 2 1 -0.000004084 0.000006120 0.000010538 3 1 0.000000371 0.000002740 0.000008534 4 6 0.000016485 0.000024131 0.000071994 5 1 -0.000007307 0.000001566 -0.000010456 6 1 -0.000002486 -0.000001313 -0.000008519 7 6 0.000007618 0.000005955 -0.000028405 8 1 -0.000006975 0.000005786 0.000000057 9 6 -0.000002388 -0.000009482 0.000028368 10 1 -0.000007977 0.000004301 0.000000050 11 6 0.000008592 0.000001473 -0.000024342 12 1 0.000003826 -0.000001130 0.000002856 13 1 0.000001708 -0.000004665 -0.000002317 14 6 0.000002091 -0.000008684 0.000024263 15 1 0.000002452 -0.000003104 -0.000002900 16 1 0.000004987 0.000000149 0.000002269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071994 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=-1.37404811D-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 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 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R9 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R10 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R11 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R12 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R13 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 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 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A14 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A15 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A16 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A17 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A18 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A19 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A20 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A21 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 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 3.05448 0.00000 -0.00040 -0.00017 -0.00057 3.05391 D11 -0.10504 0.00000 -0.00043 -0.00013 -0.00056 -0.10559 D12 0.98796 -0.00001 -0.00046 -0.00023 -0.00070 0.98726 D13 -2.17156 0.00000 -0.00049 -0.00019 -0.00068 -2.17224 D14 -1.11381 0.00000 -0.00043 -0.00019 -0.00062 -1.11443 D15 2.00986 0.00000 -0.00045 -0.00015 -0.00060 2.00925 D16 -1.11381 0.00000 -0.00043 -0.00019 -0.00062 -1.11443 D17 2.00986 0.00000 -0.00045 -0.00015 -0.00060 2.00925 D18 3.05448 0.00000 -0.00040 -0.00017 -0.00057 3.05391 D19 -0.10504 0.00000 -0.00043 -0.00013 -0.00056 -0.10559 D20 0.98796 -0.00001 -0.00046 -0.00023 -0.00070 0.98726 D21 -2.17156 0.00000 -0.00049 -0.00019 -0.00068 -2.17224 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 0.001440 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.090845D-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(1,9) 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(4,7) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.077 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.077 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 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(2,1,9) 110.3056 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7752 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.6125 -DE/DX = 0.0 ! ! A6 A(4,1,9) 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(1,4,7) 111.3737 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.6829 -DE/DX = 0.0 ! ! A11 A(5,4,7) 110.3056 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.6125 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.5396 -DE/DX = 0.0 ! ! A14 A(4,7,14) 124.7526 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.6999 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.5396 -DE/DX = 0.0 ! ! A17 A(1,9,11) 124.7526 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.6999 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8621 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8069 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3308 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8621 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8069 -DE/DX = 0.0 ! ! A24 A(15,14,16) 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(2,1,4,7) -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(3,1,4,7) 55.9854 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -61.1685 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 55.9854 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 176.8993 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 175.0091 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -6.0181 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 56.6059 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) -124.4214 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -63.8164 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) 115.1563 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -63.8164 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) 115.1563 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 175.0091 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) -6.0181 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 56.6059 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) -124.4214 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) -179.1468 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) 1.0232 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) -0.2138 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 179.9562 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) -179.1468 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) 1.0232 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -0.2138 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 179.9562 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986635 -0.896063 0.052336 2 1 0 -2.601078 -1.905822 0.129713 3 1 0 -4.066515 -0.945454 0.165193 4 6 0 -2.401965 -0.041755 1.209035 5 1 0 -1.322113 -0.020632 1.121127 6 1 0 -2.761568 0.978782 1.106521 7 6 0 -2.807094 -0.588627 2.555702 8 1 0 -3.863156 -0.569001 2.766242 9 6 0 -2.644534 -0.306669 -1.293879 10 1 0 -3.060179 0.666590 -1.493844 11 6 0 -1.879124 -0.886322 -2.194022 12 1 0 -1.654949 -0.417954 -3.133457 13 1 0 -1.446384 -1.856088 -2.029651 14 6 0 -1.974184 -1.087279 3.444360 15 1 0 -2.315260 -1.476779 4.384635 16 1 0 -0.914609 -1.124302 3.269265 --------------------------------------------------------------------- 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 2.528556 2.768189 2.725436 1.508878 2.141446 8 H 2.870636 3.214221 2.636006 2.199537 3.076363 9 C 1.508878 2.141446 2.135174 2.528556 2.768189 10 H 2.199537 3.076363 2.522658 2.870636 3.214221 11 C 2.504555 2.638246 3.217774 3.545060 3.471296 12 H 3.485864 3.709069 4.120073 4.422307 4.286039 13 H 2.762007 2.449213 3.537185 3.833278 3.648526 14 C 3.545060 3.471296 3.892416 2.504555 2.638246 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 2.135174 0.000000 8 H 2.522658 1.077023 0.000000 9 C 2.725436 3.863315 4.247169 0.000000 10 H 2.636006 4.247169 4.507748 1.077023 0.000000 11 C 3.892416 4.848673 5.351756 1.316095 2.072842 12 H 4.599227 5.807160 6.301226 2.091820 2.416451 13 H 4.427388 4.948075 5.522496 2.092276 3.042256 14 C 3.217774 1.316095 2.072842 4.848673 5.351756 15 H 4.120073 2.091820 2.416451 5.807160 6.301226 16 H 3.537185 2.092276 3.042256 4.948075 5.522496 11 12 13 14 15 11 C 0.000000 12 H 1.073388 0.000000 13 H 1.074583 1.824860 0.000000 14 C 5.642763 6.619485 5.552876 0.000000 15 H 6.619485 7.620947 6.483971 1.073388 0.000000 16 H 5.552876 6.483971 5.375575 1.074583 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558159 -0.308680 0.539322 2 1 0 0.451828 0.575194 1.157152 3 1 0 0.425907 -1.176917 1.179627 4 6 0 -0.558159 -0.308680 -0.539322 5 1 0 -0.451828 0.575194 -1.157152 6 1 0 -0.425907 -1.176917 -1.179627 7 6 0 -1.929622 -0.346696 0.088656 8 1 0 -2.156676 -1.234369 0.654750 9 6 0 1.929622 -0.346696 -0.088656 10 1 0 2.156676 -1.234369 -0.654750 11 6 0 2.821381 0.617345 -0.002066 12 1 0 3.780194 0.546835 -0.479420 13 1 0 2.630297 1.517448 0.552937 14 6 0 -2.821381 0.617345 0.002066 15 1 0 -3.780194 0.546835 0.479420 16 1 0 -2.630297 1.517448 -0.552937 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171207 1.4219922 1.3774987 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -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 -0.081859 0.000413 0.000337 0.272591 -0.047386 -0.048110 8 H -0.000070 0.000191 0.001577 -0.040288 0.002134 -0.000486 9 C 0.272591 -0.047386 -0.048110 -0.081859 0.000413 0.000337 10 H -0.040288 0.002134 -0.000486 -0.000070 0.000191 0.001577 11 C -0.079776 0.001737 0.000964 0.000823 0.000842 0.000192 12 H 0.002631 0.000057 -0.000062 -0.000068 -0.000009 0.000000 13 H -0.001871 0.002201 0.000058 0.000055 0.000054 0.000004 14 C 0.000823 0.000842 0.000192 -0.079776 0.001737 0.000964 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 -0.081859 -0.000070 0.272591 -0.040288 -0.079776 0.002631 2 H 0.000413 0.000191 -0.047386 0.002134 0.001737 0.000057 3 H 0.000337 0.001577 -0.048110 -0.000486 0.000964 -0.000062 4 C 0.272591 -0.040288 -0.081859 -0.000070 0.000823 -0.000068 5 H -0.047386 0.002134 0.000413 0.000191 0.000842 -0.000009 6 H -0.048110 -0.000486 0.000337 0.001577 0.000192 0.000000 7 C 5.269494 0.397885 0.004570 -0.000063 -0.000035 0.000001 8 H 0.397885 0.460062 -0.000063 0.000002 0.000000 0.000000 9 C 0.004570 -0.000063 5.269494 0.397885 0.545288 -0.051328 10 H -0.000063 0.000002 0.397885 0.460062 -0.040748 -0.002132 11 C -0.000035 0.000000 0.545288 -0.040748 5.194367 0.396082 12 H 0.000001 0.000000 -0.051328 -0.002132 0.396082 0.466465 13 H -0.000002 0.000000 -0.054735 0.002314 0.399774 -0.021613 14 C 0.545288 -0.040748 -0.000035 0.000000 0.000000 0.000000 15 H -0.051328 -0.002132 0.000001 0.000000 0.000000 0.000000 16 H -0.054735 0.002314 -0.000002 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.001871 0.000823 -0.000068 0.000055 2 H 0.002201 0.000842 -0.000009 0.000054 3 H 0.000058 0.000192 0.000000 0.000004 4 C 0.000055 -0.079776 0.002631 -0.001871 5 H 0.000054 0.001737 0.000057 0.002201 6 H 0.000004 0.000964 -0.000062 0.000058 7 C -0.000002 0.545288 -0.051328 -0.054735 8 H 0.000000 -0.040748 -0.002132 0.002314 9 C -0.054735 -0.000035 0.000001 -0.000002 10 H 0.002314 0.000000 0.000000 0.000000 11 C 0.399774 0.000000 0.000000 0.000000 12 H -0.021613 0.000000 0.000000 0.000000 13 H 0.468200 0.000000 0.000000 0.000000 14 C 0.000000 5.194367 0.396082 0.399774 15 H 0.000000 0.396082 0.466465 -0.021613 16 H 0.000000 0.399774 -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 H 0.219624 9 C -0.207061 10 H 0.219624 11 C -0.419508 12 H 0.209976 13 H 0.205563 14 C -0.419508 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 9 C 0.012563 11 C -0.003969 14 C -0.003969 Electronic spatial extent (au): = 894.9563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2021 Z= 0.0000 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1936 YY= -37.1324 ZZ= -40.7031 XY= 0.0000 XZ= -1.8688 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1839 YY= 1.8773 ZZ= -1.6934 XY= 0.0000 XZ= -1.8688 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0825 ZZZ= 0.0000 XYY= 0.0000 XXY= 4.8092 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.7240 YYZ= 0.0000 XYZ= 5.0254 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3248 YYYY= -120.6280 ZZZZ= -94.9161 XXXY= 0.0000 XXXZ= -41.5650 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.2332 ZZZY= 0.0000 XXYY= -185.2605 XXZZ= -198.7050 YYZZ= -33.6393 XXYZ= 0.0000 YYXZ= 1.9418 ZZXY= 0.0000 N-N= 2.132979187935D+02 E-N=-9.647767097126D+02 KE= 2.312831321577D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RHF|3-21G|C6H10|ZG1312|23-Nov-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-2.9866349702,-0.8960634454,0.0523355544|H,-2.60107 84278,-1.905822003,0.1297131123|H,-4.0665152149,-0.9454542072,0.165193 0277|C,-2.4019647858,-0.0417546347,1.2090348313|H,-1.3221131532,-0.020 6318902,1.121127154|H,-2.7615676842,0.9787816496,1.106521186|C,-2.8070 941382,-0.5886268877,2.5557023851|H,-3.8631558897,-0.5690007129,2.7662 423584|C,-2.6445340081,-0.3066691686,-1.2938790913|H,-3.0601785641,0.6 665895101,-1.4938436824|C,-1.8791243614,-0.8863216755,-2.1940220302|H, -1.6549492481,-0.4179544717,-3.1334571918|H,-1.4463842129,-1.856087507 3,-2.0296506499|C,-1.9741837392,-1.087279024,3.4443601264|H,-2.3152603 159,-1.4767788158,4.384635311|H,-0.9146088864,-1.1243016856,3.26926526 89||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6926024|RMSD=2.500e-009 |RMSF=1.824e-005|Dipole=-0.0659186,0.0444719,0.0004737|Quadrupole=0.59 11452,-0.3467288,-0.2444163,-1.1840255,-0.8068314,-1.1784586|PG=C01 [X (C6H10)]||@ THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 23 15:39:29 2015.