Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6380. 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 12-Oct-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_gauche.ch k 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 -1.01911 0.66879 0. H -0.66245 -0.34002 0. H -0.66244 1.17319 -0.87365 C -0.50577 1.39475 1.2574 H -0.86082 2.40412 1.25643 H 0.56423 1.39304 1.25838 C -1.02141 0.67042 2.51481 H -1.63776 -0.19846 2.41452 C -2.55911 0.66881 0. H -3.09227 0.77848 0.9212 C -0.69721 1.1297 3.7479 H -0.81573 0.5007 4.60535 H -0.32142 2.12474 3.86445 C -3.24135 0.5304 -1.16273 H -2.71371 0.42035 -2.08706 H -4.31133 0.53116 -1.15642 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(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 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) 109.4713 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) 109.4713 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 119.8865 estimate D2E/DX2 ! ! A14 A(4,7,11) 120.2269 estimate D2E/DX2 ! ! A15 A(8,7,11) 119.8865 estimate D2E/DX2 ! ! A16 A(1,9,10) 119.8865 estimate D2E/DX2 ! ! A17 A(1,9,14) 120.2269 estimate D2E/DX2 ! ! A18 A(10,9,14) 119.8865 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.2269 estimate D2E/DX2 ! ! A20 A(7,11,13) 119.8865 estimate D2E/DX2 ! ! A21 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(9,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.8889 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 59.8889 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -60.1111 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 59.8889 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.1111 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 179.8889 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -60.1111 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 179.8889 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 59.8889 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 96.7889 estimate D2E/DX2 ! ! D11 D(2,1,9,14) -83.2111 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -143.2111 estimate D2E/DX2 ! ! D13 D(3,1,9,14) 36.7889 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -23.2111 estimate D2E/DX2 ! ! D15 D(4,1,9,14) 156.7889 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -0.0012 estimate D2E/DX2 ! ! D17 D(1,4,7,11) 179.9988 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 119.9988 estimate D2E/DX2 ! ! D19 D(5,4,7,11) -60.0012 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -120.0012 estimate D2E/DX2 ! ! D21 D(6,4,7,11) 59.9988 estimate D2E/DX2 ! ! D22 D(4,7,11,12) -163.1321 estimate D2E/DX2 ! ! D23 D(4,7,11,13) 16.8679 estimate D2E/DX2 ! ! D24 D(8,7,11,12) 16.8679 estimate D2E/DX2 ! ! D25 D(8,7,11,13) -163.1321 estimate D2E/DX2 ! ! D26 D(1,9,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(1,9,14,16) -180.0 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019108 0.668790 0.000000 2 1 0 -0.662454 -0.340020 0.000000 3 1 0 -0.662435 1.173188 -0.873652 4 6 0 -0.505766 1.394746 1.257405 5 1 0 -0.860822 2.404119 1.256427 6 1 0 0.564232 1.393039 1.258384 7 6 0 -1.021406 0.670416 2.514808 8 1 0 -1.637762 -0.198461 2.414522 9 6 0 -2.559108 0.668809 0.000000 10 1 0 -3.092271 0.778481 0.921200 11 6 0 -0.697206 1.129697 3.747902 12 1 0 -0.815730 0.500700 4.605349 13 1 0 -0.321421 2.124737 3.864447 14 6 0 -3.241353 0.530398 -1.162734 15 1 0 -2.713712 0.420353 -2.087064 16 1 0 -4.311334 0.531163 -1.156422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747302 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024609 2.468154 1.070000 0.000000 6 H 2.148263 2.468154 2.469539 1.070000 1.747303 7 C 2.514809 2.733877 3.444313 1.540000 2.148263 8 H 2.639086 2.607907 3.693882 2.271265 2.952667 9 C 1.540000 2.148263 2.148263 2.514809 2.733878 10 H 2.271265 2.829075 3.046537 2.680079 2.781086 11 C 3.789832 4.025922 4.621889 2.511867 2.803278 12 H 4.612901 4.683966 5.522244 3.479098 3.852312 13 H 4.188138 4.596225 4.844720 2.713584 2.677830 14 C 2.511867 2.959781 2.673493 3.753346 3.876868 15 H 2.699859 3.023519 2.499373 4.124311 4.306676 16 H 3.492135 3.925634 3.715726 4.588539 4.608236 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.952678 1.070000 0.000000 9 C 3.444313 2.947675 2.725977 0.000000 10 H 3.723088 2.615290 2.302177 1.070000 0.000000 11 C 2.803262 1.355200 2.103938 4.210210 3.721549 12 H 3.728638 2.107479 2.442189 4.927156 4.339672 13 H 2.848040 2.103938 3.038468 4.696906 4.260600 14 C 4.592216 4.297917 3.987418 1.355200 2.103938 15 H 4.783624 4.909547 4.669569 2.107479 3.053066 16 H 5.508654 4.931627 4.520174 2.103938 2.421527 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 5.562930 6.257421 6.028306 0.000000 15 H 6.214201 6.956808 6.636902 1.070000 0.000000 16 H 6.121483 6.739301 6.608177 1.070000 1.852234 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 0.728881 0.860446 0.304970 2 1 0 0.677866 0.937250 1.370990 3 1 0 1.279490 1.690212 -0.086462 4 6 0 -0.696057 0.868533 -0.279054 5 1 0 -0.644976 0.793678 -1.345210 6 1 0 -1.187193 1.779878 -0.008618 7 6 0 -1.487648 -0.327302 0.282164 8 1 0 -1.019832 -1.001182 0.969138 9 6 0 1.434780 -0.452426 -0.081909 10 1 0 0.854686 -1.316752 -0.329561 11 6 0 -2.774722 -0.529068 -0.091061 12 1 0 -3.406313 -1.176233 0.480928 13 1 0 -3.160668 -0.039529 -0.960714 14 6 0 2.788163 -0.516806 -0.109777 15 1 0 3.373589 0.344205 0.136874 16 1 0 3.272967 -1.431788 -0.379357 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7935626 1.6391083 1.4817535 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 215.0793972893 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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=4722611. 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) = -231.671880316 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0023 ********************************************************************** 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 -- -11.17765 -11.17658 -11.16571 -11.16557 -11.15989 Alpha occ. eigenvalues -- -11.15939 -1.09594 -1.03847 -0.97301 -0.85510 Alpha occ. eigenvalues -- -0.77884 -0.74811 -0.64342 -0.62587 -0.61408 Alpha occ. eigenvalues -- -0.59823 -0.54815 -0.53341 -0.50567 -0.47292 Alpha occ. eigenvalues -- -0.46888 -0.35238 -0.34628 Alpha virt. eigenvalues -- 0.16652 0.17792 0.29202 0.29778 0.30816 Alpha virt. eigenvalues -- 0.31417 0.32262 0.35788 0.36659 0.37655 Alpha virt. eigenvalues -- 0.39189 0.40155 0.45844 0.48173 0.52100 Alpha virt. eigenvalues -- 0.54931 0.57001 0.85428 0.92241 0.93553 Alpha virt. eigenvalues -- 0.98192 0.99892 1.01514 1.02348 1.03440 Alpha virt. eigenvalues -- 1.06635 1.09682 1.09932 1.10810 1.14726 Alpha virt. eigenvalues -- 1.18703 1.19712 1.31583 1.33073 1.35980 Alpha virt. eigenvalues -- 1.36586 1.37509 1.41278 1.42855 1.43807 Alpha virt. eigenvalues -- 1.44480 1.52366 1.54884 1.62915 1.65025 Alpha virt. eigenvalues -- 1.73172 1.76549 2.00320 2.04929 2.22063 Alpha virt. eigenvalues -- 2.58205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.442307 0.385139 0.395012 0.250394 -0.040573 -0.041503 2 H 0.385139 0.496942 -0.021869 -0.046508 0.003345 -0.001499 3 H 0.395012 -0.021869 0.479347 -0.039114 -0.001527 -0.001350 4 C 0.250394 -0.046508 -0.039114 5.453678 0.381053 0.394819 5 H -0.040573 0.003345 -0.001527 0.381053 0.492064 -0.021931 6 H -0.041503 -0.001499 -0.001350 0.394819 -0.021931 0.478024 7 C -0.084170 -0.001355 0.003819 0.263931 -0.048298 -0.043698 8 H -0.004003 0.001335 0.000077 -0.034022 0.001913 0.001179 9 C 0.267754 -0.048365 -0.044577 -0.087763 -0.000816 0.003915 10 H -0.031751 0.001262 0.001508 -0.004250 0.000543 0.000069 11 C 0.003193 0.000054 -0.000055 -0.086158 0.000294 -0.003711 12 H -0.000074 -0.000001 0.000000 0.002600 -0.000028 -0.000005 13 H 0.000024 0.000004 0.000001 -0.001250 0.001286 0.000325 14 C -0.082954 -0.001522 -0.000756 0.002862 0.000129 -0.000051 15 H -0.001247 0.000348 0.001313 0.000007 0.000006 0.000000 16 H 0.002573 -0.000057 0.000048 -0.000074 -0.000003 0.000000 7 8 9 10 11 12 1 C -0.084170 -0.004003 0.267754 -0.031751 0.003193 -0.000074 2 H -0.001355 0.001335 -0.048365 0.001262 0.000054 -0.000001 3 H 0.003819 0.000077 -0.044577 0.001508 -0.000055 0.000000 4 C 0.263931 -0.034022 -0.087763 -0.004250 -0.086158 0.002600 5 H -0.048298 0.001913 -0.000816 0.000543 0.000294 -0.000028 6 H -0.043698 0.001179 0.003915 0.000069 -0.003711 -0.000005 7 C 5.315087 0.398405 -0.005185 0.001881 0.542114 -0.050816 8 H 0.398405 0.445801 0.000345 -0.000051 -0.039421 -0.001580 9 C -0.005185 0.000345 5.309187 0.397685 -0.000012 -0.000001 10 H 0.001881 -0.000051 0.397685 0.436381 0.000183 0.000006 11 C 0.542114 -0.039421 -0.000012 0.000183 5.218896 0.393131 12 H -0.050816 -0.001580 -0.000001 0.000006 0.393131 0.464802 13 H -0.056348 0.002134 -0.000005 -0.000003 0.398770 -0.019751 14 C 0.000073 0.000012 0.542450 -0.037832 0.000001 0.000000 15 H -0.000003 0.000000 -0.054215 0.001915 0.000000 0.000000 16 H 0.000001 0.000002 -0.051492 -0.001231 0.000000 0.000000 13 14 15 16 1 C 0.000024 -0.082954 -0.001247 0.002573 2 H 0.000004 -0.001522 0.000348 -0.000057 3 H 0.000001 -0.000756 0.001313 0.000048 4 C -0.001250 0.002862 0.000007 -0.000074 5 H 0.001286 0.000129 0.000006 -0.000003 6 H 0.000325 -0.000051 0.000000 0.000000 7 C -0.056348 0.000073 -0.000003 0.000001 8 H 0.002134 0.000012 0.000000 0.000002 9 C -0.000005 0.542450 -0.054215 -0.051492 10 H -0.000003 -0.037832 0.001915 -0.001231 11 C 0.398770 0.000001 0.000000 0.000000 12 H -0.019751 0.000000 0.000000 0.000000 13 H 0.466563 0.000000 0.000000 0.000000 14 C 0.000000 5.208138 0.400326 0.394589 15 H 0.000000 0.400326 0.463620 -0.019057 16 H 0.000000 0.394589 -0.019057 0.464621 Mulliken charges: 1 1 C -0.460121 2 H 0.232746 3 H 0.228123 4 C -0.450207 5 H 0.232542 6 H 0.235417 7 C -0.235440 8 H 0.227875 9 C -0.228906 10 H 0.233684 11 C -0.427281 12 H 0.211716 13 H 0.208251 14 C -0.425467 15 H 0.206987 16 H 0.210080 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000748 4 C 0.017752 7 C -0.007565 9 C 0.004779 11 C -0.007314 14 C -0.008399 Electronic spatial extent (au): = 835.5485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0254 Y= 0.3168 Z= 0.0199 Tot= 0.3185 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7611 YY= -37.8202 ZZ= -40.4508 XY= 0.6144 XZ= 0.6101 YZ= -0.5641 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2496 YY= 1.1905 ZZ= -1.4401 XY= 0.6144 XZ= 0.6101 YZ= -0.5641 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5938 YYY= 1.1594 ZZZ= 0.0655 XYY= 2.8098 XXY= -1.5458 XXZ= -2.3257 XZZ= -3.8942 YZZ= 0.9900 YYZ= 0.4917 XYZ= 4.6056 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -874.0740 YYYY= -167.3202 ZZZZ= -73.8899 XXXY= 12.0285 XXXZ= 6.0028 YYYX= -4.9408 YYYZ= -0.6494 ZZZX= 5.1045 ZZZY= -1.2028 XXYY= -173.0837 XXZZ= -174.1921 YYZZ= -41.7578 XXYZ= -2.7283 YYXZ= -6.8255 ZZXY= 2.0757 N-N= 2.150793972893D+02 E-N=-9.682342161621D+02 KE= 2.311387776926D+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 -0.021590163 0.012464366 0.016969209 2 1 0.004810907 -0.009875267 -0.000423462 3 1 0.002520985 0.001363664 -0.009625763 4 6 -0.021598761 -0.020299350 0.003395204 5 1 -0.001254110 0.011144381 -0.001175353 6 1 0.009098043 0.001113456 0.002717015 7 6 0.024767192 0.032947496 0.041809417 8 1 0.009694649 -0.009628944 -0.003280644 9 6 -0.009103555 -0.007045315 -0.059966048 10 1 0.001509909 0.000480020 0.002972755 11 6 -0.016941736 -0.022529495 -0.044105833 12 1 -0.009692397 0.006496943 0.006263160 13 1 0.012590784 -0.002044311 0.003750420 14 6 0.020162811 0.006378053 0.050130865 15 1 -0.002784413 -0.000094335 -0.004201074 16 1 -0.002190146 -0.000871363 -0.005229868 ------------------------------------------------------------------- Cartesian Forces: Max 0.059966048 RMS 0.018105454 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 0.043118681 RMS 0.009368515 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-2.39651783D-02 EMin= 2.36824124D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08763670 RMS(Int)= 0.00366411 Iteration 2 RMS(Cart)= 0.00448930 RMS(Int)= 0.00031958 Iteration 3 RMS(Cart)= 0.00002141 RMS(Int)= 0.00031905 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01091 0.00000 0.02754 0.02754 2.04955 R2 2.02201 0.00934 0.00000 0.02358 0.02358 2.04558 R3 2.91018 0.00855 0.00000 0.02767 0.02767 2.93785 R4 2.91018 -0.00759 0.00000 -0.02457 -0.02457 2.88561 R5 2.02201 0.01093 0.00000 0.02758 0.02758 2.04959 R6 2.02201 0.00910 0.00000 0.02296 0.02296 2.04497 R7 2.91018 -0.00568 0.00000 -0.01837 -0.01837 2.89181 R8 2.02201 0.00254 0.00000 0.00642 0.00642 2.02842 R9 2.56096 -0.04051 0.00000 -0.07191 -0.07191 2.48904 R10 2.02201 0.00186 0.00000 0.00468 0.00468 2.02669 R11 2.56096 -0.04312 0.00000 -0.07655 -0.07655 2.48441 R12 2.02201 0.00227 0.00000 0.00574 0.00574 2.02774 R13 2.02201 0.00293 0.00000 0.00739 0.00739 2.02940 R14 2.02201 0.00227 0.00000 0.00572 0.00572 2.02772 R15 2.02201 0.00216 0.00000 0.00545 0.00545 2.02745 A1 1.91063 0.00062 0.00000 -0.01998 -0.02026 1.89037 A2 1.91063 -0.00459 0.00000 -0.01358 -0.01426 1.89637 A3 1.91063 -0.00199 0.00000 0.00491 0.00441 1.91504 A4 1.91063 -0.00125 0.00000 0.00119 0.00159 1.91223 A5 1.91063 -0.00684 0.00000 -0.03698 -0.03727 1.87337 A6 1.91063 0.01406 0.00000 0.06444 0.06415 1.97479 A7 1.91063 -0.00536 0.00000 -0.01538 -0.01650 1.89413 A8 1.91063 -0.00104 0.00000 0.00105 0.00174 1.91237 A9 1.91063 0.01506 0.00000 0.06873 0.06835 1.97898 A10 1.91063 0.00081 0.00000 -0.01977 -0.01999 1.89064 A11 1.91063 -0.00126 0.00000 0.01364 0.01298 1.92361 A12 1.91063 -0.00821 0.00000 -0.04827 -0.04838 1.86226 A13 2.09241 -0.00971 0.00000 -0.04394 -0.04394 2.04847 A14 2.09836 0.01321 0.00000 0.05413 0.05413 2.15249 A15 2.09241 -0.00350 0.00000 -0.01019 -0.01019 2.08222 A16 2.09241 -0.00967 0.00000 -0.04343 -0.04344 2.04898 A17 2.09836 0.01366 0.00000 0.05600 0.05600 2.15435 A18 2.09241 -0.00399 0.00000 -0.01257 -0.01257 2.07984 A19 2.09836 0.00360 0.00000 0.01958 0.01958 2.11794 A20 2.09241 0.00318 0.00000 0.01729 0.01729 2.10970 A21 2.09241 -0.00678 0.00000 -0.03687 -0.03687 2.05555 A22 2.09836 0.00247 0.00000 0.01341 0.01341 2.11177 A23 2.09241 0.00413 0.00000 0.02247 0.02247 2.11488 A24 2.09241 -0.00660 0.00000 -0.03588 -0.03588 2.05653 D1 3.13965 -0.00336 0.00000 -0.00713 -0.00710 3.13256 D2 1.04526 -0.00043 0.00000 0.02586 0.02601 1.07127 D3 -1.04914 0.00104 0.00000 0.04225 0.04208 -1.00706 D4 1.04526 -0.00054 0.00000 0.02493 0.02511 1.07036 D5 -1.04914 0.00239 0.00000 0.05793 0.05821 -0.99093 D6 3.13965 0.00386 0.00000 0.07431 0.07428 -3.06925 D7 -1.04914 0.00000 0.00000 0.03004 0.02992 -1.01922 D8 3.13965 0.00293 0.00000 0.06303 0.06302 -3.08051 D9 1.04526 0.00439 0.00000 0.07941 0.07909 1.12435 D10 1.68928 0.00195 0.00000 0.01519 0.01533 1.70461 D11 -1.45231 0.00174 0.00000 0.00943 0.00960 -1.44271 D12 -2.49951 -0.00270 0.00000 -0.02892 -0.02854 -2.52804 D13 0.64209 -0.00290 0.00000 -0.03468 -0.03426 0.60782 D14 -0.40511 0.00019 0.00000 -0.01065 -0.01121 -0.41632 D15 2.73648 -0.00002 0.00000 -0.01641 -0.01694 2.71954 D16 -0.00002 0.00120 0.00000 0.02635 0.02549 0.02547 D17 3.14157 0.00115 0.00000 0.02475 0.02391 -3.11771 D18 2.09437 0.00309 0.00000 0.05795 0.05830 2.15268 D19 -1.04722 0.00303 0.00000 0.05635 0.05672 -0.99050 D20 -2.09442 -0.00172 0.00000 0.01253 0.01301 -2.08140 D21 1.04718 -0.00178 0.00000 0.01094 0.01143 1.05861 D22 -2.84719 -0.01045 0.00000 -0.20552 -0.20551 -3.05270 D23 0.29440 -0.01049 0.00000 -0.20628 -0.20628 0.08812 D24 0.29440 -0.01051 0.00000 -0.20712 -0.20712 0.08728 D25 -2.84719 -0.01054 0.00000 -0.20788 -0.20789 -3.05508 D26 0.00000 -0.00025 0.00000 -0.00405 -0.00402 -0.00402 D27 3.14159 -0.00011 0.00000 -0.00138 -0.00135 3.14024 D28 3.14159 -0.00046 0.00000 -0.00981 -0.00984 3.13175 D29 0.00000 -0.00032 0.00000 -0.00715 -0.00718 -0.00718 Item Value Threshold Converged? Maximum Force 0.043119 0.000450 NO RMS Force 0.009369 0.000300 NO Maximum Displacement 0.337847 0.001800 NO RMS Displacement 0.087184 0.001200 NO Predicted change in Energy=-1.496629D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073209 0.665210 0.013886 2 1 0 -0.698036 -0.352404 0.010950 3 1 0 -0.695032 1.169628 -0.866057 4 6 0 -0.551887 1.383706 1.290171 5 1 0 -0.920648 2.403682 1.286361 6 1 0 0.529741 1.412890 1.273476 7 6 0 -0.952827 0.681330 2.589272 8 1 0 -1.517901 -0.227372 2.504841 9 6 0 -2.596750 0.653065 -0.088121 10 1 0 -3.153199 0.750252 0.823542 11 6 0 -0.637841 1.135859 3.784704 12 1 0 -0.865023 0.577035 4.672122 13 1 0 -0.142640 2.081549 3.901895 14 6 0 -3.245703 0.537048 -1.225579 15 1 0 -2.718537 0.447138 -2.155846 16 1 0 -4.318167 0.531539 -1.255044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084575 0.000000 3 H 1.082476 1.756626 0.000000 4 C 1.554643 2.161445 2.171552 0.000000 5 H 2.159803 3.045035 2.491324 1.084596 0.000000 6 H 2.171414 2.493526 2.477266 1.082151 1.756549 7 C 2.578249 2.789493 3.499171 1.530278 2.159886 8 H 2.683153 2.628175 3.740545 2.237002 2.960379 9 C 1.527000 2.150790 2.118621 2.571962 2.786247 10 H 2.233638 2.811402 3.012177 2.717689 2.816437 11 C 3.824935 4.057064 4.651236 2.508289 2.815862 12 H 4.663720 4.755866 5.572387 3.490898 3.847481 13 H 4.241295 4.622990 4.885704 2.734149 2.747742 14 C 2.504482 2.968289 2.652421 3.781861 3.898723 15 H 2.731739 3.068664 2.506017 4.176908 4.348477 16 H 3.486804 3.935663 3.699402 4.624843 4.637541 6 7 8 9 10 6 H 0.000000 7 C 2.112938 0.000000 8 H 2.898199 1.073395 0.000000 9 C 3.493741 3.141929 2.943218 0.000000 10 H 3.769029 2.822090 2.541007 1.072479 0.000000 11 C 2.783210 1.317145 2.066629 4.366828 3.904383 12 H 3.767601 2.087307 2.402172 5.066021 4.480773 13 H 2.794241 2.083265 3.028897 4.897290 4.506892 14 C 4.611546 4.453222 4.181587 1.314691 2.062258 15 H 4.821228 5.068404 4.859886 2.081520 3.026146 16 H 5.538267 5.111430 4.749123 2.083208 2.392802 11 12 13 14 15 11 C 0.000000 12 H 1.073036 0.000000 13 H 1.073912 1.838110 0.000000 14 C 5.680005 6.360198 6.189141 0.000000 15 H 6.331964 7.076266 6.782534 1.073026 0.000000 16 H 6.269694 6.859852 6.814071 1.072883 1.837766 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 0.738526 0.807661 0.305381 2 1 0 0.678199 0.888702 1.385240 3 1 0 1.284157 1.663910 -0.069958 4 6 0 -0.703664 0.814133 -0.275103 5 1 0 -0.640613 0.742283 -1.355478 6 1 0 -1.191289 1.746995 -0.024022 7 6 0 -1.586420 -0.306469 0.278742 8 1 0 -1.152870 -0.959357 1.012191 9 6 0 1.532762 -0.440070 -0.074206 10 1 0 0.976307 -1.321489 -0.326533 11 6 0 -2.833604 -0.498778 -0.098644 12 1 0 -3.449606 -1.243169 0.368079 13 1 0 -3.267759 0.087961 -0.886383 14 6 0 2.846355 -0.479265 -0.110922 15 1 0 3.431917 0.387819 0.127126 16 1 0 3.367830 -1.376924 -0.381754 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5706351 1.5498349 1.4224411 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 214.1300562368 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= 9.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003827 0.001672 -0.000704 Ang= -0.49 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=4722472. 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) = -231.685085893 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005020297 0.002806033 0.006348462 2 1 0.000247735 -0.001061690 -0.000452308 3 1 0.004309338 -0.001020368 -0.000024491 4 6 -0.007352798 -0.004967755 -0.000360718 5 1 0.000999361 0.000612933 0.001340214 6 1 0.001571599 0.001959058 -0.004291327 7 6 -0.001157119 0.005382999 -0.002008585 8 1 0.002781354 -0.003876077 -0.001964691 9 6 0.005860242 0.000483616 0.000770525 10 1 0.000483790 -0.000615364 0.003396854 11 6 -0.001934208 -0.001869570 -0.003700562 12 1 -0.002033711 0.003088529 0.001295468 13 1 0.003413678 -0.001138753 0.002889318 14 6 -0.000160264 0.000843228 0.001903476 15 1 -0.002007971 -0.000102418 -0.002731597 16 1 -0.000000727 -0.000524400 -0.002410039 ------------------------------------------------------------------- Cartesian Forces: Max 0.007352798 RMS 0.002846680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007201608 RMS 0.002250654 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= -1.32D-02 DEPred=-1.50D-02 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 5.0454D-01 1.4964D+00 Trust test= 8.82D-01 RLast= 4.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00244 0.01235 0.01236 Eigenvalues --- 0.02680 0.02681 0.02681 0.02939 0.03921 Eigenvalues --- 0.04030 0.05289 0.05298 0.09292 0.09402 Eigenvalues --- 0.12810 0.13208 0.15116 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.21054 0.22000 Eigenvalues --- 0.22019 0.23648 0.28137 0.28519 0.29439 Eigenvalues --- 0.36611 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37430 Eigenvalues --- 0.53567 0.55258 RFO step: Lambda=-3.27012925D-03 EMin= 2.36273388D-03 Quartic linear search produced a step of 0.10715. Iteration 1 RMS(Cart)= 0.07436367 RMS(Int)= 0.00218842 Iteration 2 RMS(Cart)= 0.00296692 RMS(Int)= 0.00007878 Iteration 3 RMS(Cart)= 0.00000428 RMS(Int)= 0.00007869 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04955 0.00108 0.00295 0.00150 0.00445 2.05400 R2 2.04558 0.00105 0.00253 0.00164 0.00417 2.04975 R3 2.93785 -0.00720 0.00297 -0.02900 -0.02604 2.91181 R4 2.88561 -0.00423 -0.00263 -0.01451 -0.01714 2.86847 R5 2.04959 0.00023 0.00296 -0.00098 0.00197 2.05156 R6 2.04497 0.00169 0.00246 0.00354 0.00600 2.05097 R7 2.89181 -0.00397 -0.00197 -0.01391 -0.01588 2.87593 R8 2.02842 0.00197 0.00069 0.00535 0.00604 2.03446 R9 2.48904 0.00033 -0.00771 0.00486 -0.00284 2.48620 R10 2.02669 0.00258 0.00050 0.00723 0.00773 2.03442 R11 2.48441 0.00385 -0.00820 0.01222 0.00402 2.48842 R12 2.02774 -0.00011 0.00061 -0.00065 -0.00004 2.02770 R13 2.02940 0.00089 0.00079 0.00214 0.00293 2.03233 R14 2.02772 0.00139 0.00061 0.00370 0.00432 2.03204 R15 2.02745 0.00007 0.00058 -0.00012 0.00046 2.02791 A1 1.89037 -0.00138 -0.00217 -0.01149 -0.01378 1.87660 A2 1.89637 0.00201 -0.00153 0.00612 0.00447 1.90084 A3 1.91504 0.00054 0.00047 -0.00174 -0.00137 1.91368 A4 1.91223 -0.00101 0.00017 -0.01080 -0.01049 1.90174 A5 1.87337 0.00408 -0.00399 0.04076 0.03674 1.91011 A6 1.97479 -0.00420 0.00687 -0.02266 -0.01578 1.95901 A7 1.89413 0.00256 -0.00177 0.01028 0.00832 1.90245 A8 1.91237 -0.00166 0.00019 -0.01591 -0.01554 1.89683 A9 1.97898 -0.00417 0.00732 -0.02302 -0.01570 1.96328 A10 1.89064 -0.00132 -0.00214 -0.01031 -0.01252 1.87812 A11 1.92361 0.00002 0.00139 -0.00700 -0.00570 1.91791 A12 1.86226 0.00459 -0.00518 0.04615 0.04097 1.90323 A13 2.04847 -0.00326 -0.00471 -0.01619 -0.02097 2.02750 A14 2.15249 0.00304 0.00580 0.01141 0.01714 2.16963 A15 2.08222 0.00022 -0.00109 0.00475 0.00359 2.08581 A16 2.04898 -0.00356 -0.00465 -0.01848 -0.02317 2.02581 A17 2.15435 0.00281 0.00600 0.01020 0.01617 2.17052 A18 2.07984 0.00075 -0.00135 0.00836 0.00697 2.08681 A19 2.11794 0.00082 0.00210 0.00419 0.00629 2.12423 A20 2.10970 0.00265 0.00185 0.01658 0.01843 2.12813 A21 2.05555 -0.00347 -0.00395 -0.02077 -0.02472 2.03082 A22 2.11177 0.00252 0.00144 0.01597 0.01740 2.12917 A23 2.11488 0.00122 0.00241 0.00667 0.00908 2.12396 A24 2.05653 -0.00374 -0.00385 -0.02263 -0.02648 2.03005 D1 3.13256 0.00011 -0.00076 0.03398 0.03325 -3.11738 D2 1.07127 0.00115 0.00279 0.04949 0.05231 1.12357 D3 -1.00706 -0.00082 0.00451 0.01692 0.02139 -0.98567 D4 1.07036 0.00117 0.00269 0.05045 0.05318 1.12354 D5 -0.99093 0.00222 0.00624 0.06595 0.07223 -0.91869 D6 -3.06925 0.00025 0.00796 0.03338 0.04132 -3.02793 D7 -1.01922 -0.00056 0.00321 0.02104 0.02424 -0.99498 D8 -3.08051 0.00048 0.00675 0.03654 0.04330 -3.03721 D9 1.12435 -0.00149 0.00848 0.00398 0.01238 1.13674 D10 1.70461 -0.00093 0.00164 -0.11283 -0.11113 1.59348 D11 -1.44271 -0.00071 0.00103 -0.09658 -0.09560 -1.53830 D12 -2.52804 0.00003 -0.00306 -0.10435 -0.10724 -2.63528 D13 0.60782 0.00025 -0.00367 -0.08810 -0.09170 0.51612 D14 -0.41632 -0.00104 -0.00120 -0.10397 -0.10524 -0.52157 D15 2.71954 -0.00082 -0.00182 -0.08772 -0.08971 2.62984 D16 0.02547 -0.00003 0.00273 0.08230 0.08479 0.11026 D17 -3.11771 -0.00036 0.00256 0.05975 0.06219 -3.05551 D18 2.15268 0.00037 0.00625 0.07428 0.08052 2.23320 D19 -0.99050 0.00005 0.00608 0.05174 0.05793 -0.93257 D20 -2.08140 0.00143 0.00139 0.08464 0.08610 -1.99531 D21 1.05861 0.00111 0.00122 0.06209 0.06350 1.12211 D22 -3.05270 -0.00269 -0.02202 -0.06594 -0.08788 -3.14058 D23 0.08812 -0.00277 -0.02210 -0.06899 -0.09101 -0.00289 D24 0.08728 -0.00302 -0.02219 -0.08892 -0.11120 -0.02392 D25 -3.05508 -0.00311 -0.02228 -0.09197 -0.11433 3.11377 D26 -0.00402 -0.00026 -0.00043 -0.01279 -0.01329 -0.01731 D27 3.14024 -0.00035 -0.00015 -0.01667 -0.01688 3.12336 D28 3.13175 -0.00004 -0.00105 0.00365 0.00266 3.13441 D29 -0.00718 -0.00014 -0.00077 -0.00023 -0.00093 -0.00810 Item Value Threshold Converged? Maximum Force 0.007202 0.000450 NO RMS Force 0.002251 0.000300 NO Maximum Displacement 0.240913 0.001800 NO RMS Displacement 0.074549 0.001200 NO Predicted change in Energy=-2.002298D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054221 0.632104 0.018419 2 1 0 -0.686271 -0.390424 0.040008 3 1 0 -0.646926 1.107076 -0.867609 4 6 0 -0.538920 1.374709 1.266325 5 1 0 -0.925739 2.389073 1.258908 6 1 0 0.543350 1.435640 1.212385 7 6 0 -0.933292 0.679690 2.561516 8 1 0 -1.417193 -0.276533 2.458911 9 6 0 -2.569995 0.627430 -0.062363 10 1 0 -3.093968 0.649773 0.877826 11 6 0 -0.696323 1.160433 3.763032 12 1 0 -0.992509 0.633751 4.649734 13 1 0 -0.193019 2.099267 3.910999 14 6 0 -3.254238 0.587728 -1.186748 15 1 0 -2.771204 0.570933 -2.147314 16 1 0 -4.327188 0.569506 -1.193456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086930 0.000000 3 H 1.084681 1.751520 0.000000 4 C 1.540866 2.154358 2.153361 0.000000 5 H 2.154591 3.044448 2.498665 1.085641 0.000000 6 H 2.150224 2.494182 2.418902 1.085326 1.751977 7 C 2.546416 2.750303 3.467501 1.521874 2.149147 8 H 2.629329 2.529488 3.684213 2.218158 2.964285 9 C 1.517932 2.143577 2.139316 2.539508 2.748221 10 H 2.213472 2.753353 3.040343 2.684163 2.805638 11 C 3.798599 4.033133 4.631211 2.510824 2.798718 12 H 4.631727 4.732049 5.548381 3.493168 3.818810 13 H 4.248107 4.628868 4.901588 2.763862 2.766667 14 C 2.508878 3.009347 2.677620 3.742974 3.827269 15 H 2.764447 3.171046 2.537253 4.157171 4.279453 16 H 3.490684 3.962219 3.733563 4.588011 4.571080 6 7 8 9 10 6 H 0.000000 7 C 2.138244 0.000000 8 H 2.886017 1.076591 0.000000 9 C 3.459928 3.092939 2.915978 0.000000 10 H 3.736255 2.739384 2.483837 1.076570 0.000000 11 C 2.849268 1.315640 2.070086 4.292830 3.786012 12 H 3.849319 2.089562 2.410120 4.969141 4.317832 13 H 2.874919 2.093874 3.041641 4.858387 4.440346 14 C 4.571266 4.409618 4.172830 1.316817 2.071715 15 H 4.798079 5.055969 4.875331 2.095399 3.043331 16 H 5.500946 5.062656 4.745908 2.090564 2.411946 11 12 13 14 15 11 C 0.000000 12 H 1.073015 0.000000 13 H 1.075462 1.825555 0.000000 14 C 5.601004 6.259558 6.135376 0.000000 15 H 6.291647 7.026205 6.759141 1.075310 0.000000 16 H 6.172451 6.728082 6.744404 1.073126 1.825085 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 0.731506 0.821530 0.315724 2 1 0 0.653728 0.919170 1.395461 3 1 0 1.274222 1.685667 -0.052051 4 6 0 -0.685555 0.825494 -0.289415 5 1 0 -0.610721 0.703319 -1.365561 6 1 0 -1.141883 1.791765 -0.099632 7 6 0 -1.571185 -0.265404 0.295137 8 1 0 -1.155199 -0.826431 1.114438 9 6 0 1.499730 -0.441599 -0.028445 10 1 0 0.909218 -1.330320 -0.171534 11 6 0 -2.791198 -0.531531 -0.119172 12 1 0 -3.379986 -1.311181 0.324490 13 1 0 -3.254215 0.021195 -0.917124 14 6 0 2.809681 -0.505937 -0.146325 15 1 0 3.436370 0.358410 -0.018039 16 1 0 3.310586 -1.426906 -0.375475 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1757613 1.5898785 1.4533561 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 215.0375573365 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= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.011996 0.000189 0.001195 Ang= 1.38 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=4722557. 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) = -231.686927965 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 -0.002026091 0.001299928 -0.000567237 2 1 -0.000089735 -0.000087620 0.000451180 3 1 -0.000305968 -0.001569206 -0.000700860 4 6 0.000104351 -0.000582637 0.000924847 5 1 0.000698294 -0.000311460 0.000500800 6 1 0.000220359 0.000493717 0.000165285 7 6 0.001671957 0.000584761 -0.000779148 8 1 -0.000267759 0.000376291 0.000283232 9 6 0.000903537 -0.000514962 -0.001816660 10 1 0.000187235 -0.000708100 -0.000456709 11 6 -0.000536109 -0.000016207 0.000561450 12 1 0.000796696 -0.000360131 0.000344765 13 1 -0.001198242 0.000346889 0.000085627 14 6 0.000187561 0.000775625 0.000876249 15 1 -0.000138837 0.000074818 0.000278430 16 1 -0.000207248 0.000198295 -0.000151251 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026091 RMS 0.000729876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002444247 RMS 0.000619598 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= -1.84D-03 DEPred=-2.00D-03 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 4.01D-01 DXNew= 8.4853D-01 1.2034D+00 Trust test= 9.20D-01 RLast= 4.01D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00237 0.00242 0.01252 0.01268 Eigenvalues --- 0.02679 0.02681 0.02683 0.03766 0.03993 Eigenvalues --- 0.04141 0.05233 0.05333 0.09139 0.09407 Eigenvalues --- 0.12723 0.13403 0.14726 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16047 0.20633 0.21973 Eigenvalues --- 0.22001 0.23896 0.27928 0.28520 0.31043 Eigenvalues --- 0.36662 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37242 0.37543 Eigenvalues --- 0.53549 0.55574 RFO step: Lambda=-1.38922764D-03 EMin= 1.92461176D-03 Quartic linear search produced a step of 0.05076. Iteration 1 RMS(Cart)= 0.13173212 RMS(Int)= 0.00779814 Iteration 2 RMS(Cart)= 0.01106841 RMS(Int)= 0.00003202 Iteration 3 RMS(Cart)= 0.00003807 RMS(Int)= 0.00000766 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05400 0.00006 0.00023 0.00043 0.00066 2.05466 R2 2.04975 -0.00023 0.00021 -0.00029 -0.00008 2.04967 R3 2.91181 0.00244 -0.00132 0.00245 0.00113 2.91294 R4 2.86847 -0.00086 -0.00087 -0.00582 -0.00669 2.86179 R5 2.05156 -0.00054 0.00010 -0.00164 -0.00154 2.05002 R6 2.05097 0.00024 0.00030 0.00131 0.00161 2.05258 R7 2.87593 -0.00012 -0.00081 -0.00320 -0.00400 2.87192 R8 2.03446 -0.00024 0.00031 0.00044 0.00075 2.03521 R9 2.48620 0.00073 -0.00014 0.00236 0.00222 2.48842 R10 2.03442 -0.00050 0.00039 0.00013 0.00053 2.03495 R11 2.48842 -0.00081 0.00020 0.00109 0.00130 2.48972 R12 2.02770 0.00024 0.00000 0.00049 0.00049 2.02819 R13 2.03233 -0.00025 0.00015 -0.00022 -0.00007 2.03226 R14 2.03204 -0.00031 0.00022 -0.00008 0.00014 2.03218 R15 2.02791 0.00020 0.00002 0.00050 0.00053 2.02844 A1 1.87660 -0.00022 -0.00070 -0.00764 -0.00834 1.86826 A2 1.90084 -0.00033 0.00023 0.00083 0.00106 1.90190 A3 1.91368 -0.00004 -0.00007 -0.00006 -0.00013 1.91355 A4 1.90174 0.00067 -0.00053 0.00483 0.00430 1.90604 A5 1.91011 -0.00094 0.00187 0.00140 0.00325 1.91336 A6 1.95901 0.00083 -0.00080 0.00029 -0.00051 1.95849 A7 1.90245 -0.00031 0.00042 0.00110 0.00152 1.90397 A8 1.89683 0.00039 -0.00079 0.00253 0.00173 1.89856 A9 1.96328 0.00105 -0.00080 0.00138 0.00057 1.96385 A10 1.87812 -0.00020 -0.00064 -0.00796 -0.00859 1.86953 A11 1.91791 -0.00028 -0.00029 -0.00321 -0.00350 1.91441 A12 1.90323 -0.00070 0.00208 0.00577 0.00784 1.91107 A13 2.02750 -0.00028 -0.00106 -0.00398 -0.00505 2.02245 A14 2.16963 0.00107 0.00087 0.00699 0.00784 2.17747 A15 2.08581 -0.00078 0.00018 -0.00281 -0.00264 2.08317 A16 2.02581 -0.00037 -0.00118 -0.00514 -0.00634 2.01947 A17 2.17052 0.00088 0.00082 0.00586 0.00666 2.17718 A18 2.08681 -0.00051 0.00035 -0.00061 -0.00028 2.08653 A19 2.12423 0.00022 0.00032 0.00217 0.00248 2.12670 A20 2.12813 0.00003 0.00094 0.00351 0.00443 2.13256 A21 2.03082 -0.00025 -0.00125 -0.00564 -0.00691 2.02391 A22 2.12917 -0.00010 0.00088 0.00257 0.00345 2.13262 A23 2.12396 0.00020 0.00046 0.00251 0.00296 2.12692 A24 2.03005 -0.00010 -0.00134 -0.00507 -0.00643 2.02363 D1 -3.11738 0.00006 0.00169 0.07190 0.07359 -3.04379 D2 1.12357 0.00025 0.00265 0.07939 0.08204 1.20561 D3 -0.98567 0.00018 0.00109 0.06951 0.07059 -0.91507 D4 1.12354 0.00012 0.00270 0.07787 0.08058 1.20412 D5 -0.91869 0.00032 0.00367 0.08536 0.08903 -0.82966 D6 -3.02793 0.00025 0.00210 0.07548 0.07758 -2.95035 D7 -0.99498 0.00031 0.00123 0.07259 0.07382 -0.92115 D8 -3.03721 0.00051 0.00220 0.08008 0.08227 -2.95494 D9 1.13674 0.00044 0.00063 0.07020 0.07083 1.20756 D10 1.59348 -0.00015 -0.00564 -0.15469 -0.16034 1.43314 D11 -1.53830 -0.00038 -0.00485 -0.16769 -0.17253 -1.71083 D12 -2.63528 -0.00099 -0.00544 -0.16317 -0.16862 -2.80390 D13 0.51612 -0.00122 -0.00465 -0.17617 -0.18081 0.33531 D14 -0.52157 -0.00025 -0.00534 -0.15590 -0.16125 -0.68282 D15 2.62984 -0.00048 -0.00455 -0.16889 -0.17344 2.45639 D16 0.11026 0.00064 0.00430 0.14849 0.15280 0.26306 D17 -3.05551 0.00083 0.00316 0.15821 0.16137 -2.89414 D18 2.23320 0.00076 0.00409 0.14855 0.15265 2.38584 D19 -0.93257 0.00095 0.00294 0.15827 0.16122 -0.77135 D20 -1.99531 -0.00006 0.00437 0.14045 0.14481 -1.85049 D21 1.12211 0.00014 0.00322 0.15017 0.15339 1.27550 D22 -3.14058 0.00065 -0.00446 0.00613 0.00168 -3.13890 D23 -0.00289 0.00095 -0.00462 0.01570 0.01108 0.00819 D24 -0.02392 0.00086 -0.00564 0.01615 0.01050 -0.01342 D25 3.11377 0.00116 -0.00580 0.02571 0.01991 3.13368 D26 -0.01731 0.00006 -0.00067 0.00373 0.00306 -0.01425 D27 3.12336 0.00030 -0.00086 0.01118 0.01033 3.13369 D28 3.13441 -0.00018 0.00014 -0.00966 -0.00953 3.12488 D29 -0.00810 0.00006 -0.00005 -0.00222 -0.00227 -0.01037 Item Value Threshold Converged? Maximum Force 0.002444 0.000450 NO RMS Force 0.000620 0.000300 NO Maximum Displacement 0.475286 0.001800 NO RMS Displacement 0.131000 0.001200 NO Predicted change in Energy=-9.461735D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056764 0.553361 0.027925 2 1 0 -0.711813 -0.475886 0.089829 3 1 0 -0.635834 0.975765 -0.878073 4 6 0 -0.525170 1.334153 1.246069 5 1 0 -0.948296 2.333036 1.239420 6 1 0 0.551284 1.442318 1.149457 7 6 0 -0.849920 0.649310 2.563334 8 1 0 -1.165683 -0.377990 2.493704 9 6 0 -2.568746 0.579382 -0.053418 10 1 0 -3.088580 0.495021 0.885869 11 6 0 -0.753927 1.216301 3.747947 12 1 0 -0.993560 0.686944 4.650319 13 1 0 -0.436472 2.236438 3.870744 14 6 0 -3.258700 0.697934 -1.169537 15 1 0 -2.783399 0.800146 -2.128753 16 1 0 -4.332077 0.703922 -1.174262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087277 0.000000 3 H 1.084638 1.746395 0.000000 4 C 1.541462 2.155915 2.157004 0.000000 5 H 2.155628 3.044261 2.534481 1.084825 0.000000 6 H 2.152649 2.529374 2.395370 1.086180 1.746485 7 C 2.545642 2.720913 3.463479 1.519756 2.144145 8 H 2.638058 2.448306 3.671822 2.213207 2.995021 9 C 1.514393 2.140634 2.138534 2.536641 2.715252 10 H 2.206298 2.688004 3.059178 2.721205 2.843258 11 C 3.790748 4.030769 4.633775 2.515078 2.752742 12 H 4.624756 4.714830 5.547477 3.496740 3.787599 13 H 4.240845 4.661312 4.917347 2.776851 2.682380 14 C 2.510645 3.074165 2.653595 3.702987 3.716800 15 H 2.773704 3.292694 2.491401 4.095630 4.130611 16 H 3.492220 4.012005 3.718043 4.554968 4.464286 6 7 8 9 10 6 H 0.000000 7 C 2.142728 0.000000 8 H 2.840511 1.076987 0.000000 9 C 3.453427 3.131556 3.061532 0.000000 10 H 3.770340 2.801660 2.654208 1.076849 0.000000 11 C 2.916644 1.316815 2.069887 4.260236 3.763289 12 H 3.900407 2.092261 2.411368 4.961645 4.312427 13 H 3.001948 2.097435 3.043554 4.763556 4.356109 14 C 4.521927 4.442850 4.354041 1.317503 2.072392 15 H 4.720080 5.077084 5.037075 2.098054 3.045354 16 H 5.458215 5.108623 4.964933 2.093117 2.415381 11 12 13 14 15 11 C 0.000000 12 H 1.073274 0.000000 13 H 1.075424 1.821817 0.000000 14 C 5.542945 6.245134 5.977992 0.000000 15 H 6.231176 7.012286 6.600376 1.075386 0.000000 16 H 6.106868 6.713548 6.555641 1.073404 1.821734 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 0.733571 0.826111 0.321369 2 1 0 0.623213 0.979470 1.392104 3 1 0 1.298311 1.668203 -0.063845 4 6 0 -0.663669 0.812208 -0.329503 5 1 0 -0.563207 0.560969 -1.380042 6 1 0 -1.083001 1.812897 -0.278814 7 6 0 -1.609511 -0.168763 0.343355 8 1 0 -1.300803 -0.532303 1.308984 9 6 0 1.496469 -0.457109 0.066970 10 1 0 0.914028 -1.362072 0.104480 11 6 0 -2.755995 -0.573391 -0.162464 12 1 0 -3.390053 -1.267436 0.355406 13 1 0 -3.111709 -0.234099 -1.118961 14 6 0 2.786665 -0.525010 -0.191090 15 1 0 3.405356 0.352357 -0.253571 16 1 0 3.282687 -1.462265 -0.357558 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7662176 1.5988154 1.4700153 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 215.0234410247 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= 9.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999417 0.033946 0.002945 0.001952 Ang= 3.91 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=4722655. 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) = -231.688223756 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 -0.001210015 0.000440815 -0.002547911 2 1 -0.000068096 -0.000155310 0.000889571 3 1 -0.000837144 -0.000608690 -0.000538893 4 6 0.000375244 0.001296323 0.001318627 5 1 0.000557052 0.000240542 0.000042537 6 1 0.000194665 -0.001247005 0.000644354 7 6 0.000465666 0.000675171 0.000715931 8 1 0.000592974 -0.000013894 0.000241792 9 6 -0.000170686 0.000165854 -0.001256391 10 1 0.000151007 -0.001095347 -0.000372375 11 6 -0.001279647 0.000330524 -0.000335284 12 1 0.000746901 -0.000709304 -0.000110437 13 1 -0.000633780 0.000026167 -0.000696541 14 6 0.000704260 0.001024679 0.000839099 15 1 0.000449903 -0.000322893 0.000637364 16 1 -0.000038305 -0.000047632 0.000528556 ------------------------------------------------------------------- Cartesian Forces: Max 0.002547911 RMS 0.000762781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002224041 RMS 0.000620255 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= -1.30D-03 DEPred=-9.46D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.10D-01 DXNew= 1.4270D+00 1.8301D+00 Trust test= 1.37D+00 RLast= 6.10D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00010 0.00240 0.00676 0.01254 0.01418 Eigenvalues --- 0.02681 0.02682 0.02814 0.03557 0.04013 Eigenvalues --- 0.04086 0.05316 0.06178 0.09162 0.09401 Eigenvalues --- 0.12807 0.13367 0.15436 0.15996 0.16000 Eigenvalues --- 0.16000 0.16028 0.16575 0.20743 0.21998 Eigenvalues --- 0.22182 0.24993 0.28155 0.28517 0.31163 Eigenvalues --- 0.36702 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37415 0.37540 Eigenvalues --- 0.54156 0.57775 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.81332055D-04. DidBck=F Rises=F RFO-DIIS coefs: 5.92746 -4.92746 Maximum step size ( 1.427) exceeded in Quadratic search. -- Step size scaled by 0.681 Iteration 1 RMS(Cart)= 0.21610050 RMS(Int)= 1.01908547 Iteration 2 RMS(Cart)= 0.19349756 RMS(Int)= 0.91671681 Iteration 3 RMS(Cart)= 0.18778580 RMS(Int)= 0.81869111 Iteration 4 RMS(Cart)= 0.17813679 RMS(Int)= 0.72487402 Iteration 5 RMS(Cart)= 0.16331517 RMS(Int)= 0.63666887 Iteration 6 RMS(Cart)= 0.12687309 RMS(Int)= 0.55232659 Iteration 7 RMS(Cart)= 0.13126972 RMS(Int)= 0.46842291 Iteration 8 RMS(Cart)= 0.13142015 RMS(Int)= 0.38452911 Iteration 9 RMS(Cart)= 0.13085140 RMS(Int)= 0.30070670 Iteration 10 RMS(Cart)= 0.12987081 RMS(Int)= 0.21704157 Iteration 11 RMS(Cart)= 0.12846805 RMS(Int)= 0.13382395 Iteration 12 RMS(Cart)= 0.12666187 RMS(Int)= 0.05318071 Iteration 13 RMS(Cart)= 0.07966536 RMS(Int)= 0.00431201 Iteration 14 RMS(Cart)= 0.00540641 RMS(Int)= 0.00207823 Iteration 15 RMS(Cart)= 0.00001462 RMS(Int)= 0.00207822 Iteration 16 RMS(Cart)= 0.00000001 RMS(Int)= 0.00207822 Iteration 1 RMS(Cart)= 0.20968849 RMS(Int)= 1.14238338 Iteration 2 RMS(Cart)= 0.19464662 RMS(Int)= 1.04332366 Iteration 3 RMS(Cart)= 0.18790200 RMS(Int)= 0.94850492 Iteration 4 RMS(Cart)= 0.17824692 RMS(Int)= 0.85790201 Iteration 5 RMS(Cart)= 0.14340135 RMS(Int)= 0.77208231 Iteration 6 RMS(Cart)= 0.13099728 RMS(Int)= 0.68794712 Iteration 7 RMS(Cart)= 0.13375938 RMS(Int)= 0.60399432 Iteration 8 RMS(Cart)= 0.13368623 RMS(Int)= 0.52002622 Iteration 9 RMS(Cart)= 0.13307991 RMS(Int)= 0.43608042 Iteration 10 RMS(Cart)= 0.13203951 RMS(Int)= 0.35217362 Iteration 11 RMS(Cart)= 0.13054836 RMS(Int)= 0.26834032 Iteration 12 RMS(Cart)= 0.12862569 RMS(Int)= 0.18467594 Iteration 13 RMS(Cart)= 0.12633301 RMS(Int)= 0.10158922 Iteration 14 RMS(Cart)= 0.12150101 RMS(Int)= 0.02533234 Iteration 15 RMS(Cart)= 0.04037175 RMS(Int)= 0.00203362 Iteration 16 RMS(Cart)= 0.00137849 RMS(Int)= 0.00176914 Iteration 17 RMS(Cart)= 0.00000114 RMS(Int)= 0.00176914 Iteration 18 RMS(Cart)= 0.00000000 RMS(Int)= 0.00176914 ITry= 2 IFail=0 DXMaxC= 4.86D+00 DCOld= 4.64D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.16758500 RMS(Int)= 1.27207376 Iteration 2 RMS(Cart)= 0.14105016 RMS(Int)= 1.21998380 Iteration 3 RMS(Cart)= 0.16742898 RMS(Int)= 1.15638123 Iteration 4 RMS(Cart)= 0.14907299 RMS(Int)= 1.09745407 Iteration 5 RMS(Cart)= 0.10680149 RMS(Int)= 1.04099777 Iteration 6 RMS(Cart)= 0.10821998 RMS(Int)= 0.98265282 Iteration 7 RMS(Cart)= 0.11195446 RMS(Int)= 0.92301135 Iteration 8 RMS(Cart)= 0.11497999 RMS(Int)= 0.86323368 Iteration 9 RMS(Cart)= 0.11653499 RMS(Int)= 0.80544278 Iteration 10 RMS(Cart)= 0.11647964 RMS(Int)= 0.75227422 Iteration 11 RMS(Cart)= 0.11719143 RMS(Int)= 0.70689970 Iteration 12 RMS(Cart)= 0.11939527 RMS(Int)= 0.67064851 Iteration 13 RMS(Cart)= 0.12418241 RMS(Int)= 0.64251001 Iteration 14 RMS(Cart)= 0.12770629 RMS(Int)= 0.62124416 Iteration 15 RMS(Cart)= 0.12608856 RMS(Int)= 0.60657182 Iteration 16 RMS(Cart)= 0.11821584 RMS(Int)= 0.59901897 Iteration 17 RMS(Cart)= 0.00070078 RMS(Int)= 0.59898667 Iteration 18 RMS(Cart)= 0.00068725 RMS(Int)= 0.59895527 Iteration 19 RMS(Cart)= 0.00067434 RMS(Int)= 0.59892473 Iteration 20 RMS(Cart)= 0.00066198 RMS(Int)= 0.59889501 Iteration 21 RMS(Cart)= 0.00065014 RMS(Int)= 0.59886606 Iteration 22 RMS(Cart)= 0.00063876 RMS(Int)= 0.59883786 Iteration 23 RMS(Cart)= 0.00062782 RMS(Int)= 0.59881037 Iteration 24 RMS(Cart)= 0.00061727 RMS(Int)= 0.59878357 Iteration 25 RMS(Cart)= 0.00060710 RMS(Int)= 0.59875742 Iteration 26 RMS(Cart)= 0.00059727 RMS(Int)= 0.59873190 Iteration 27 RMS(Cart)= 0.00058777 RMS(Int)= 0.59870699 Iteration 28 RMS(Cart)= 0.00057858 RMS(Int)= 0.59868266 Iteration 29 RMS(Cart)= 0.00056967 RMS(Int)= 0.59865890 Iteration 30 RMS(Cart)= 0.00056104 RMS(Int)= 0.59863568 Iteration 31 RMS(Cart)= 0.00055266 RMS(Int)= 0.59861298 Iteration 32 RMS(Cart)= 0.00054453 RMS(Int)= 0.59859078 Iteration 33 RMS(Cart)= 0.00053663 RMS(Int)= 0.59856908 Iteration 34 RMS(Cart)= 0.00052895 RMS(Int)= 0.59854784 Iteration 35 RMS(Cart)= 0.00052148 RMS(Int)= 0.59852706 Iteration 36 RMS(Cart)= 0.00051422 RMS(Int)= 0.59850673 Iteration 37 RMS(Cart)= 0.00050714 RMS(Int)= 0.59848682 Iteration 38 RMS(Cart)= 0.00050025 RMS(Int)= 0.59846732 Iteration 39 RMS(Cart)= 0.00049354 RMS(Int)= 0.59844823 Iteration 40 RMS(Cart)= 0.00048699 RMS(Int)= 0.59842953 Iteration 41 RMS(Cart)= 0.00048060 RMS(Int)= 0.59841120 Iteration 42 RMS(Cart)= 0.00047437 RMS(Int)= 0.59839324 Iteration 43 RMS(Cart)= 0.00046829 RMS(Int)= 0.59837564 Iteration 44 RMS(Cart)= 0.00046236 RMS(Int)= 0.59835838 Iteration 45 RMS(Cart)= 0.00045656 RMS(Int)= 0.59834146 Iteration 46 RMS(Cart)= 0.00045089 RMS(Int)= 0.59832486 Iteration 47 RMS(Cart)= 0.00044536 RMS(Int)= 0.59830858 Iteration 48 RMS(Cart)= 0.00043994 RMS(Int)= 0.59829261 Iteration 49 RMS(Cart)= 0.00043465 RMS(Int)= 0.59827694 Iteration 50 RMS(Cart)= 0.00042947 RMS(Int)= 0.59826155 Iteration 51 RMS(Cart)= 0.00042441 RMS(Int)= 0.59824646 Iteration 52 RMS(Cart)= 0.00041945 RMS(Int)= 0.59823164 Iteration 53 RMS(Cart)= 0.00041459 RMS(Int)= 0.59821709 Iteration 54 RMS(Cart)= 0.00040984 RMS(Int)= 0.59820280 Iteration 55 RMS(Cart)= 0.00040519 RMS(Int)= 0.59818876 Iteration 56 RMS(Cart)= 0.00040062 RMS(Int)= 0.59817498 Iteration 57 RMS(Cart)= 0.00039615 RMS(Int)= 0.59816143 Iteration 58 RMS(Cart)= 0.00039177 RMS(Int)= 0.59814813 Iteration 59 RMS(Cart)= 0.00038748 RMS(Int)= 0.59813505 Iteration 60 RMS(Cart)= 0.00038327 RMS(Int)= 0.59812220 Iteration 61 RMS(Cart)= 0.00037914 RMS(Int)= 0.59810957 Iteration 62 RMS(Cart)= 0.00037509 RMS(Int)= 0.59809716 Iteration 63 RMS(Cart)= 0.00037111 RMS(Int)= 0.59808495 Iteration 64 RMS(Cart)= 0.00036721 RMS(Int)= 0.59807295 Iteration 65 RMS(Cart)= 0.00036339 RMS(Int)= 0.59806114 Iteration 66 RMS(Cart)= 0.00035963 RMS(Int)= 0.59804954 Iteration 67 RMS(Cart)= 0.00035594 RMS(Int)= 0.59803812 Iteration 68 RMS(Cart)= 0.00035231 RMS(Int)= 0.59802689 Iteration 69 RMS(Cart)= 0.00034876 RMS(Int)= 0.59801584 Iteration 70 RMS(Cart)= 0.00034526 RMS(Int)= 0.59800496 Iteration 71 RMS(Cart)= 0.00034182 RMS(Int)= 0.59799427 Iteration 72 RMS(Cart)= 0.00033845 RMS(Int)= 0.59798374 Iteration 73 RMS(Cart)= 0.00033513 RMS(Int)= 0.59797337 Iteration 74 RMS(Cart)= 0.00033187 RMS(Int)= 0.59796317 Iteration 75 RMS(Cart)= 0.00032867 RMS(Int)= 0.59795313 Iteration 76 RMS(Cart)= 0.00032551 RMS(Int)= 0.59794325 Iteration 77 RMS(Cart)= 0.00032242 RMS(Int)= 0.59793351 Iteration 78 RMS(Cart)= 0.00031937 RMS(Int)= 0.59792393 Iteration 79 RMS(Cart)= 0.00031637 RMS(Int)= 0.59791449 Iteration 80 RMS(Cart)= 0.00031342 RMS(Int)= 0.59790520 Iteration 81 RMS(Cart)= 0.00031051 RMS(Int)= 0.59789604 Iteration 82 RMS(Cart)= 0.00030766 RMS(Int)= 0.59788702 Iteration 83 RMS(Cart)= 0.00030485 RMS(Int)= 0.59787814 Iteration 84 RMS(Cart)= 0.00030208 RMS(Int)= 0.59786939 Iteration 85 RMS(Cart)= 0.00029935 RMS(Int)= 0.59786077 Iteration 86 RMS(Cart)= 0.00029667 RMS(Int)= 0.59785227 Iteration 87 RMS(Cart)= 0.00029403 RMS(Int)= 0.59784390 Iteration 88 RMS(Cart)= 0.00029143 RMS(Int)= 0.59783564 Iteration 89 RMS(Cart)= 0.00028887 RMS(Int)= 0.59782751 Iteration 90 RMS(Cart)= 0.00028635 RMS(Int)= 0.59781949 Iteration 91 RMS(Cart)= 0.00028386 RMS(Int)= 0.59781159 Iteration 92 RMS(Cart)= 0.00028141 RMS(Int)= 0.59780380 Iteration 93 RMS(Cart)= 0.00027900 RMS(Int)= 0.59779612 Iteration 94 RMS(Cart)= 0.00027662 RMS(Int)= 0.59778855 Iteration 95 RMS(Cart)= 0.00027428 RMS(Int)= 0.59778108 Iteration 96 RMS(Cart)= 0.00027197 RMS(Int)= 0.59777372 Iteration 97 RMS(Cart)= 0.00026969 RMS(Int)= 0.59776646 Iteration 98 RMS(Cart)= 0.00026744 RMS(Int)= 0.59775930 Iteration 99 RMS(Cart)= 0.00026523 RMS(Int)= 0.59775224 Iteration100 RMS(Cart)= 0.00026305 RMS(Int)= 0.59774528 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 4.59D+00 DCOld= 4.64D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.22540816 RMS(Int)= 1.11745270 Iteration 2 RMS(Cart)= 0.18683674 RMS(Int)= 1.02167193 Iteration 3 RMS(Cart)= 0.17535863 RMS(Int)= 0.92973128 Iteration 4 RMS(Cart)= 0.16014932 RMS(Int)= 0.84277366 Iteration 5 RMS(Cart)= 0.13282162 RMS(Int)= 0.75834411 Iteration 6 RMS(Cart)= 0.13380063 RMS(Int)= 0.67435896 Iteration 7 RMS(Cart)= 0.13142019 RMS(Int)= 0.59035790 Iteration 8 RMS(Cart)= 0.12869747 RMS(Int)= 0.50636356 Iteration 9 RMS(Cart)= 0.12582014 RMS(Int)= 0.42237822 Iteration 10 RMS(Cart)= 0.12297385 RMS(Int)= 0.33840628 Iteration 11 RMS(Cart)= 0.12042372 RMS(Int)= 0.25446040 Iteration 12 RMS(Cart)= 0.11847359 RMS(Int)= 0.17057984 Iteration 13 RMS(Cart)= 0.11740243 RMS(Int)= 0.08695636 Iteration 14 RMS(Cart)= 0.11235481 RMS(Int)= 0.01040524 Iteration 15 RMS(Cart)= 0.01739437 RMS(Int)= 0.00123137 Iteration 16 RMS(Cart)= 0.00017841 RMS(Int)= 0.00122499 Iteration 17 RMS(Cart)= 0.00000003 RMS(Int)= 0.00122499 ITry= 4 IFail=0 DXMaxC= 4.72D+00 DCOld= 4.64D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.21760378 RMS(Int)= 0.97901483 Iteration 2 RMS(Cart)= 0.18523767 RMS(Int)= 0.88356692 Iteration 3 RMS(Cart)= 0.17522747 RMS(Int)= 0.79266393 Iteration 4 RMS(Cart)= 0.14072272 RMS(Int)= 0.70701414 Iteration 5 RMS(Cart)= 0.13662332 RMS(Int)= 0.62282353 Iteration 6 RMS(Cart)= 0.13603704 RMS(Int)= 0.53882978 Iteration 7 RMS(Cart)= 0.13350611 RMS(Int)= 0.45482946 Iteration 8 RMS(Cart)= 0.13063246 RMS(Int)= 0.37083959 Iteration 9 RMS(Cart)= 0.12757355 RMS(Int)= 0.28686557 Iteration 10 RMS(Cart)= 0.12453316 RMS(Int)= 0.20292410 Iteration 11 RMS(Cart)= 0.12179541 RMS(Int)= 0.11908309 Iteration 12 RMS(Cart)= 0.11968761 RMS(Int)= 0.03605287 Iteration 13 RMS(Cart)= 0.05091520 RMS(Int)= 0.00173372 Iteration 14 RMS(Cart)= 0.00217554 RMS(Int)= 0.00099026 Iteration 15 RMS(Cart)= 0.00000228 RMS(Int)= 0.00099026 Iteration 16 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099026 ITry= 5 IFail=0 DXMaxC= 4.18D+00 DCOld= 4.64D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.20973342 RMS(Int)= 0.84055999 Iteration 2 RMS(Cart)= 0.18408950 RMS(Int)= 0.74559204 Iteration 3 RMS(Cart)= 0.17403043 RMS(Int)= 0.65612525 Iteration 4 RMS(Cart)= 0.13675147 RMS(Int)= 0.57132311 Iteration 5 RMS(Cart)= 0.14010350 RMS(Int)= 0.48730454 Iteration 6 RMS(Cart)= 0.13828359 RMS(Int)= 0.40330063 Iteration 7 RMS(Cart)= 0.13562187 RMS(Int)= 0.31930505 Iteration 8 RMS(Cart)= 0.13260544 RMS(Int)= 0.23532982 Iteration 9 RMS(Cart)= 0.12936554 RMS(Int)= 0.15140129 Iteration 10 RMS(Cart)= 0.12612394 RMS(Int)= 0.06768658 Iteration 11 RMS(Cart)= 0.09839645 RMS(Int)= 0.00493430 Iteration 12 RMS(Cart)= 0.00745001 RMS(Int)= 0.00078078 Iteration 13 RMS(Cart)= 0.00002575 RMS(Int)= 0.00078068 Iteration 14 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078068 ITry= 6 IFail=0 DXMaxC= 3.48D+00 DCOld= 4.18D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.20226997 RMS(Int)= 0.70212964 Iteration 2 RMS(Cart)= 0.18323155 RMS(Int)= 0.60783420 Iteration 3 RMS(Cart)= 0.15838874 RMS(Int)= 0.52017149 Iteration 4 RMS(Cart)= 0.14136220 RMS(Int)= 0.43575342 Iteration 5 RMS(Cart)= 0.14256248 RMS(Int)= 0.35177529 Iteration 6 RMS(Cart)= 0.14047650 RMS(Int)= 0.26777909 Iteration 7 RMS(Cart)= 0.13776199 RMS(Int)= 0.18381022 Iteration 8 RMS(Cart)= 0.13461877 RMS(Int)= 0.09993028 Iteration 9 RMS(Cart)= 0.13119887 RMS(Int)= 0.01742834 Iteration 10 RMS(Cart)= 0.02469740 RMS(Int)= 0.00067903 Iteration 11 RMS(Cart)= 0.00051077 RMS(Int)= 0.00059644 Iteration 12 RMS(Cart)= 0.00000017 RMS(Int)= 0.00059644 ITry= 7 IFail=0 DXMaxC= 3.61D+00 DCOld= 3.48D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.19578892 RMS(Int)= 0.56377855 Iteration 2 RMS(Cart)= 0.18244943 RMS(Int)= 0.47047413 Iteration 3 RMS(Cart)= 0.14493401 RMS(Int)= 0.38445537 Iteration 4 RMS(Cart)= 0.14507520 RMS(Int)= 0.30029611 Iteration 5 RMS(Cart)= 0.14493289 RMS(Int)= 0.21632710 Iteration 6 RMS(Cart)= 0.14276348 RMS(Int)= 0.13239395 Iteration 7 RMS(Cart)= 0.13996632 RMS(Int)= 0.04878162 Iteration 8 RMS(Cart)= 0.07842802 RMS(Int)= 0.00257226 Iteration 9 RMS(Cart)= 0.00358545 RMS(Int)= 0.00043778 Iteration 10 RMS(Cart)= 0.00000605 RMS(Int)= 0.00043777 Iteration 11 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043777 ITry= 8 IFail=0 DXMaxC= 3.52D+00 DCOld= 3.48D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.19041517 RMS(Int)= 0.42553302 Iteration 2 RMS(Cart)= 0.17875562 RMS(Int)= 0.33389184 Iteration 3 RMS(Cart)= 0.14525907 RMS(Int)= 0.24896219 Iteration 4 RMS(Cart)= 0.14837011 RMS(Int)= 0.16503381 Iteration 5 RMS(Cart)= 0.14722950 RMS(Int)= 0.08127610 Iteration 6 RMS(Cart)= 0.13877333 RMS(Int)= 0.00725056 Iteration 7 RMS(Cart)= 0.00956503 RMS(Int)= 0.00030587 Iteration 8 RMS(Cart)= 0.00003404 RMS(Int)= 0.00030488 Iteration 9 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030488 ITry= 9 IFail=0 DXMaxC= 3.14D+00 DCOld= 3.48D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.18626591 RMS(Int)= 0.28747456 Iteration 2 RMS(Cart)= 0.16265656 RMS(Int)= 0.19812968 Iteration 3 RMS(Cart)= 0.14927164 RMS(Int)= 0.11377981 Iteration 4 RMS(Cart)= 0.15069653 RMS(Int)= 0.03136332 Iteration 5 RMS(Cart)= 0.05462531 RMS(Int)= 0.00114246 Iteration 6 RMS(Cart)= 0.00155834 RMS(Int)= 0.00019803 Iteration 7 RMS(Cart)= 0.00000126 RMS(Int)= 0.00019803 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019803 ITry=10 IFail=0 DXMaxC= 2.49D+00 DCOld= 3.14D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05466 0.00018 0.00220 0.01716 0.00392 2.05857 R2 2.04967 -0.00011 -0.00028 0.00288 0.00001 2.04968 R3 2.91294 0.00209 0.00378 0.02737 0.00651 2.91946 R4 2.86179 -0.00112 -0.02243 -0.12768 -0.03520 2.82659 R5 2.05002 0.00000 -0.00517 -0.01811 -0.00698 2.04304 R6 2.05258 0.00001 0.00542 0.02988 0.00840 2.06099 R7 2.87192 -0.00028 -0.01343 -0.07559 -0.02099 2.85094 R8 2.03521 -0.00018 0.00251 0.01417 0.00393 2.03914 R9 2.48842 -0.00126 0.00745 0.01389 0.00884 2.49726 R10 2.03495 -0.00031 0.00177 0.01075 0.00284 2.03779 R11 2.48972 -0.00222 0.00435 -0.00140 0.00421 2.49393 R12 2.02819 0.00009 0.00164 0.00841 0.00248 2.03068 R13 2.03226 -0.00024 -0.00024 -0.00072 -0.00031 2.03195 R14 2.03218 -0.00040 0.00048 0.00158 0.00064 2.03283 R15 2.02844 0.00004 0.00176 0.00870 0.00263 2.03107 A1 1.86826 0.00005 -0.02798 -0.11716 -0.03958 1.82867 A2 1.90190 -0.00010 0.00355 0.00636 0.00422 1.90612 A3 1.91355 0.00012 -0.00043 -0.01576 -0.00197 1.91157 A4 1.90604 0.00087 0.01442 0.08844 0.02310 1.92914 A5 1.91336 -0.00028 0.01092 0.06493 0.01719 1.93056 A6 1.95849 -0.00063 -0.00172 -0.03116 -0.00498 1.95351 A7 1.90397 -0.00042 0.00509 0.01939 0.00704 1.91102 A8 1.89856 0.00056 0.00580 0.03205 0.00845 1.90701 A9 1.96385 0.00038 0.00191 0.00497 0.00208 1.96593 A10 1.86953 0.00022 -0.02882 -0.12064 -0.04061 1.82892 A11 1.91441 0.00010 -0.01174 -0.05048 -0.01663 1.89778 A12 1.91107 -0.00084 0.02630 0.10850 0.03689 1.94795 A13 2.02245 0.00021 -0.01696 -0.08794 -0.02597 1.99647 A14 2.17747 -0.00006 0.02631 0.12875 0.03896 2.21643 A15 2.08317 -0.00015 -0.00886 -0.03978 -0.01307 2.07010 A16 2.01947 0.00004 -0.02127 -0.11263 -0.03300 1.98647 A17 2.17718 -0.00011 0.02234 0.11042 0.03290 2.21008 A18 2.08653 0.00007 -0.00094 0.00193 -0.00125 2.08529 A19 2.12670 -0.00021 0.00831 0.03654 0.01171 2.13841 A20 2.13256 -0.00054 0.01486 0.06557 0.02116 2.15372 A21 2.02391 0.00074 -0.02319 -0.10253 -0.03369 1.99022 A22 2.13262 -0.00059 0.01157 0.04918 0.01634 2.14896 A23 2.12692 -0.00024 0.00993 0.04507 0.01430 2.14122 A24 2.02363 0.00083 -0.02155 -0.09459 -0.03116 1.99247 D1 -3.04379 0.00020 0.24688 0.69278 0.31615 -2.72764 D2 1.20561 -0.00014 0.27524 0.80826 0.35607 1.56169 D3 -0.91507 0.00029 0.23683 0.64557 0.30134 -0.61373 D4 1.20412 -0.00029 0.27032 0.78005 0.34840 1.55252 D5 -0.82966 -0.00063 0.29867 0.89553 0.38832 -0.44134 D6 -2.95035 -0.00020 0.26027 0.73285 0.33359 -2.61676 D7 -0.92115 -0.00012 0.24766 0.65686 0.31330 -0.60786 D8 -2.95494 -0.00047 0.27601 0.77234 0.35322 -2.60172 D9 1.20756 -0.00004 0.23761 0.60965 0.29849 1.50605 D10 1.43314 -0.00073 -0.53791 -3.04577 -0.84266 0.59048 D11 -1.71083 -0.00067 -0.57881 -3.18257 -0.89685 -2.60769 D12 -2.80390 -0.00076 -0.56568 -3.15901 -0.88184 2.59745 D13 0.33531 -0.00070 -0.60659 -3.29582 -0.93603 -0.60072 D14 -0.68282 -0.00027 -0.54096 -3.02218 -0.84334 -1.52616 D15 2.45639 -0.00022 -0.58187 -3.15898 -0.89753 1.55886 D16 0.26306 0.00100 0.51260 3.31306 0.84414 1.10720 D17 -2.89414 0.00093 0.54137 3.39017 0.88053 -2.01360 D18 2.38584 0.00079 0.51209 3.30545 0.84279 -3.05455 D19 -0.77135 0.00072 0.54086 3.38256 0.87919 0.10784 D20 -1.85049 0.00062 0.48581 3.19336 0.80490 -1.04560 D21 1.27550 0.00056 0.51459 3.27047 0.84129 2.11679 D22 -3.13890 0.00082 0.00562 0.06179 0.01174 -3.12716 D23 0.00819 0.00060 0.03717 0.15676 0.05278 0.06098 D24 -0.01342 0.00076 0.03524 0.14107 0.04942 0.03600 D25 3.13368 0.00053 0.06679 0.23603 0.09046 -3.05905 D26 -0.01425 0.00019 0.01028 0.05372 0.01593 0.00168 D27 3.13369 -0.00002 0.03465 0.12085 0.04700 -3.10250 D28 3.12488 0.00025 -0.03199 -0.08811 -0.04107 3.08381 D29 -0.01037 0.00004 -0.00762 -0.02098 -0.00999 -0.02036 Item Value Threshold Converged? Maximum Force 0.002224 0.000450 NO RMS Force 0.000620 0.000300 NO Maximum Displacement 2.488046 0.001800 NO RMS Displacement 0.643907 0.001200 NO Predicted change in Energy=-5.091595D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091285 0.187124 0.105162 2 1 0 -0.894559 -0.825885 0.454152 3 1 0 -0.624767 0.238301 -0.872690 4 6 0 -0.432756 1.195181 1.073102 5 1 0 -0.939703 2.147443 1.002080 6 1 0 0.586915 1.397333 0.743142 7 6 0 -0.470733 0.731871 2.508346 8 1 0 0.084951 -0.173198 2.699262 9 6 0 -2.567740 0.400385 -0.003979 10 1 0 -3.140318 -0.128033 0.741522 11 6 0 -1.117389 1.300672 3.510664 12 1 0 -1.084150 0.914532 4.512928 13 1 0 -1.753090 2.159913 3.393306 14 6 0 -3.187827 1.192796 -0.857947 15 1 0 -2.670746 1.786716 -1.590797 16 1 0 -4.254463 1.325002 -0.857681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089350 0.000000 3 H 1.084644 1.722147 0.000000 4 C 1.544909 2.163577 2.176830 0.000000 5 H 2.161085 3.023730 2.694210 1.081130 0.000000 6 H 2.165174 2.687188 2.328613 1.090627 1.720545 7 C 2.541088 2.612651 3.420343 1.508650 2.119579 8 H 2.871013 2.534947 3.664951 2.187436 3.052166 9 C 1.495764 2.124420 2.134497 2.519912 2.591307 10 H 2.168597 2.369179 3.011292 3.031786 3.176222 11 C 3.583032 3.730169 4.537081 2.534080 2.653599 12 H 4.467390 4.420255 5.447311 3.512191 3.723840 13 H 3.891243 4.276761 4.812943 2.838545 2.525810 14 C 2.516832 3.325020 2.735061 3.364427 3.070035 15 H 2.815967 3.763289 2.664451 3.529145 3.138414 16 H 3.496788 4.199545 3.788910 4.283715 3.888799 6 7 8 9 10 6 H 0.000000 7 C 2.162731 0.000000 8 H 2.558307 1.079066 0.000000 9 C 3.391746 3.289240 3.830571 0.000000 10 H 4.027283 3.314783 3.773214 1.078352 0.000000 11 C 3.251641 1.321491 2.067919 3.907269 3.715049 12 H 4.151727 2.104280 2.416473 4.782032 4.420211 13 H 3.616700 2.113503 3.050164 3.911666 3.767102 14 C 4.105363 4.350515 5.023022 1.319729 2.074884 15 H 4.026319 4.770296 5.462576 2.109624 3.053927 16 H 5.099687 5.098878 5.807492 2.104461 2.431066 11 12 13 14 15 11 C 0.000000 12 H 1.074589 0.000000 13 H 1.075260 1.803332 0.000000 14 C 4.835609 5.774875 4.589873 0.000000 15 H 5.354817 6.366588 5.081599 1.075725 0.000000 16 H 5.378129 6.250025 5.002483 1.074798 1.805214 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 0.670085 0.954146 0.334857 2 1 0 0.322446 1.288686 1.311542 3 1 0 1.293668 1.763608 -0.028969 4 6 0 -0.546612 0.747685 -0.594533 5 1 0 -0.287503 0.049604 -1.378361 6 1 0 -0.764942 1.681340 -1.114234 7 6 0 -1.756197 0.224591 0.139839 8 1 0 -2.146032 0.894680 0.890434 9 6 0 1.472020 -0.298679 0.491839 10 1 0 1.127392 -0.939432 1.287773 11 6 0 -2.345643 -0.945731 -0.031158 12 1 0 -3.216134 -1.240973 0.525456 13 1 0 -1.978704 -1.700714 -0.703126 14 6 0 2.477406 -0.690402 -0.268052 15 1 0 2.834587 -0.122715 -1.109086 16 1 0 2.988866 -1.623749 -0.118180 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0956430 1.8681920 1.6634914 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 217.0512402209 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= 9.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984757 0.172752 0.018234 -0.008861 Ang= 20.03 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=4722814. 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) = -231.686523893 A.U. after 13 cycles NFock= 13 Conv=0.97D-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 0.009076025 -0.009285457 -0.008320482 2 1 -0.001126573 0.002511948 0.001018171 3 1 -0.000930772 0.005899378 -0.000688865 4 6 0.000564595 0.013917782 0.002144770 5 1 -0.003398189 0.000957236 -0.002142287 6 1 0.000262948 -0.006665520 0.006243410 7 6 0.001775419 -0.004204027 0.006051562 8 1 0.001600277 0.001948155 0.000950967 9 6 -0.014129209 -0.000059159 0.004832236 10 1 -0.002424244 0.001410442 -0.002623640 11 6 -0.003126234 -0.000886019 -0.004589822 12 1 0.001612998 -0.003251767 -0.001935489 13 1 0.004021238 0.002304108 -0.003726208 14 6 0.002418283 0.001381657 0.000575081 15 1 0.003219682 -0.003415048 -0.000630497 16 1 0.000583758 -0.002563708 0.002841093 ------------------------------------------------------------------- Cartesian Forces: Max 0.014129209 RMS 0.004595277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009792038 RMS 0.003344181 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 1.70D-03 DEPred=-5.09D-03 R=-3.34D-01 Trust test=-3.34D-01 RLast= 3.17D+00 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.00246 0.00438 0.01268 0.01322 Eigenvalues --- 0.02686 0.02689 0.02761 0.03556 0.03907 Eigenvalues --- 0.04037 0.05261 0.05605 0.09242 0.09415 Eigenvalues --- 0.12865 0.13440 0.15584 0.16000 0.16000 Eigenvalues --- 0.16027 0.16046 0.16119 0.21262 0.21973 Eigenvalues --- 0.22004 0.24034 0.27989 0.28895 0.30312 Eigenvalues --- 0.36656 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37248 0.37317 0.37478 Eigenvalues --- 0.53954 0.56526 RFO step: Lambda=-1.36827523D-03 EMin= 1.46987394D-03 Quartic linear search produced a step of -0.55253. Iteration 1 RMS(Cart)= 0.17845917 RMS(Int)= 0.09259427 Iteration 2 RMS(Cart)= 0.15259696 RMS(Int)= 0.01973443 Iteration 3 RMS(Cart)= 0.03378769 RMS(Int)= 0.00064317 Iteration 4 RMS(Cart)= 0.00105287 RMS(Int)= 0.00008677 Iteration 5 RMS(Cart)= 0.00000057 RMS(Int)= 0.00008677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05857 -0.00221 -0.00216 -0.00287 -0.00504 2.05354 R2 2.04968 0.00050 -0.00001 -0.00032 -0.00033 2.04935 R3 2.91946 0.00598 -0.00360 0.01176 0.00816 2.92761 R4 2.82659 0.00937 0.01945 0.01144 0.03089 2.85748 R5 2.04304 0.00258 0.00386 0.00114 0.00500 2.04804 R6 2.06099 -0.00288 -0.00464 -0.00306 -0.00770 2.05329 R7 2.85094 -0.00198 0.01160 -0.00308 0.00852 2.85945 R8 2.03914 -0.00064 -0.00217 -0.00103 -0.00320 2.03594 R9 2.49726 -0.00979 -0.00488 -0.00439 -0.00927 2.48799 R10 2.03779 -0.00122 -0.00157 -0.00198 -0.00355 2.03424 R11 2.49393 -0.00749 -0.00232 -0.00405 -0.00638 2.48755 R12 2.03068 -0.00059 -0.00137 -0.00037 -0.00174 2.02893 R13 2.03195 -0.00013 0.00017 -0.00061 -0.00044 2.03150 R14 2.03283 0.00009 -0.00035 -0.00037 -0.00072 2.03210 R15 2.03107 -0.00089 -0.00146 -0.00073 -0.00218 2.02889 A1 1.82867 0.00261 0.02187 0.01166 0.03352 1.86219 A2 1.90612 -0.00124 -0.00233 -0.00517 -0.00751 1.89861 A3 1.91157 -0.00110 0.00109 -0.00514 -0.00407 1.90751 A4 1.92914 -0.00171 -0.01276 -0.00085 -0.01357 1.91557 A5 1.93056 0.00006 -0.00950 -0.00080 -0.01026 1.92030 A6 1.95351 0.00141 0.00275 0.00079 0.00357 1.95708 A7 1.91102 -0.00160 -0.00389 -0.00074 -0.00463 1.90639 A8 1.90701 0.00233 -0.00467 0.00404 -0.00097 1.90604 A9 1.96593 -0.00185 -0.00115 -0.00617 -0.00746 1.95847 A10 1.82892 0.00242 0.02244 0.01550 0.03803 1.86694 A11 1.89778 0.00265 0.00919 0.00843 0.01770 1.91548 A12 1.94795 -0.00365 -0.02038 -0.01927 -0.03971 1.90824 A13 1.99647 0.00467 0.01435 0.00850 0.02290 2.01938 A14 2.21643 -0.00825 -0.02153 -0.01247 -0.03395 2.18248 A15 2.07010 0.00358 0.00722 0.00394 0.01122 2.08132 A16 1.98647 0.00745 0.01823 0.01522 0.03344 2.01991 A17 2.21008 -0.00777 -0.01818 -0.01210 -0.03029 2.17979 A18 2.08529 0.00034 0.00069 -0.00257 -0.00190 2.08339 A19 2.13841 -0.00231 -0.00647 -0.00478 -0.01142 2.12699 A20 2.15372 -0.00335 -0.01169 -0.00744 -0.01930 2.13442 A21 1.99022 0.00574 0.01862 0.01311 0.03156 2.02177 A22 2.14896 -0.00262 -0.00903 -0.00612 -0.01532 2.13363 A23 2.14122 -0.00248 -0.00790 -0.00529 -0.01336 2.12786 A24 1.99247 0.00517 0.01722 0.01217 0.02921 2.02168 D1 -2.72764 0.00066 -0.17468 -0.02927 -0.20394 -2.93158 D2 1.56169 -0.00262 -0.19674 -0.04954 -0.24631 1.31538 D3 -0.61373 0.00168 -0.16650 -0.02318 -0.18966 -0.80339 D4 1.55252 -0.00082 -0.19250 -0.03987 -0.23237 1.32015 D5 -0.44134 -0.00410 -0.21456 -0.06015 -0.27475 -0.71609 D6 -2.61676 0.00020 -0.18432 -0.03378 -0.21810 -2.83486 D7 -0.60786 -0.00065 -0.17310 -0.03878 -0.21186 -0.81972 D8 -2.60172 -0.00394 -0.19516 -0.05905 -0.25423 -2.85595 D9 1.50605 0.00037 -0.16492 -0.03269 -0.19758 1.30847 D10 0.59048 -0.00059 0.46559 -0.04513 0.42041 1.01089 D11 -2.60769 0.00009 0.49553 -0.03355 0.46203 -2.14566 D12 2.59745 0.00195 0.48724 -0.03447 0.45273 3.05018 D13 -0.60072 0.00264 0.51718 -0.02290 0.49435 -0.10637 D14 -1.52616 0.00079 0.46597 -0.03559 0.43032 -1.09583 D15 1.55886 0.00148 0.49591 -0.02401 0.47194 2.03080 D16 1.10720 0.00015 -0.46641 0.11496 -0.35131 0.75589 D17 -2.01360 -0.00009 -0.48652 0.11676 -0.36960 -2.38321 D18 -3.05455 -0.00124 -0.46567 0.11587 -0.34976 2.87888 D19 0.10784 -0.00147 -0.48577 0.11767 -0.36805 -0.26021 D20 -1.04560 0.00124 -0.44473 0.12890 -0.31602 -1.36162 D21 2.11679 0.00100 -0.46483 0.13071 -0.33432 1.78247 D22 -3.12716 -0.00078 -0.00649 0.00350 -0.00299 -3.13015 D23 0.06098 -0.00310 -0.02916 -0.02182 -0.05098 0.01000 D24 0.03600 -0.00103 -0.02730 0.00533 -0.02198 0.01402 D25 -3.05905 -0.00335 -0.04998 -0.01998 -0.06997 -3.12902 D26 0.00168 0.00184 -0.00880 0.02418 0.01546 0.01713 D27 -3.10250 -0.00045 -0.02597 -0.00235 -0.02825 -3.13075 D28 3.08381 0.00275 0.02269 0.03684 0.05945 -3.13992 D29 -0.02036 0.00046 0.00552 0.01030 0.01574 -0.00462 Item Value Threshold Converged? Maximum Force 0.009792 0.000450 NO RMS Force 0.003344 0.000300 NO Maximum Displacement 1.098776 0.001800 NO RMS Displacement 0.311870 0.001200 NO Predicted change in Energy=-3.044132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060667 0.363809 0.045357 2 1 0 -0.783898 -0.673008 0.216505 3 1 0 -0.645438 0.642334 -0.916975 4 6 0 -0.432659 1.238161 1.159456 5 1 0 -0.869833 2.229230 1.124406 6 1 0 0.630427 1.353531 0.966753 7 6 0 -0.630401 0.640477 2.535435 8 1 0 -0.465014 -0.421383 2.611788 9 6 0 -2.567976 0.479546 0.011989 10 1 0 -3.082429 0.140268 0.894610 11 6 0 -0.983223 1.315472 3.609353 12 1 0 -1.099233 0.840041 4.565002 13 1 0 -1.171643 2.373609 3.586490 14 6 0 -3.263524 0.969566 -0.992443 15 1 0 -2.797645 1.320158 -1.895995 16 1 0 -4.334504 1.038345 -0.961157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086685 0.000000 3 H 1.084470 1.741860 0.000000 4 C 1.549226 2.159883 2.170680 0.000000 5 H 2.163460 3.042146 2.595347 1.083774 0.000000 6 H 2.165253 2.582644 2.383708 1.086553 1.744272 7 C 2.542079 2.669502 3.452444 1.513158 2.138332 8 H 2.749163 2.429481 3.690016 2.205539 3.066257 9 C 1.512113 2.133809 2.141407 2.540030 2.680029 10 H 2.204251 2.530709 3.077798 2.880415 3.051581 11 C 3.689679 3.937664 4.588557 2.512189 2.650051 12 H 4.544830 4.614995 5.504279 3.492931 3.717549 13 H 4.073234 4.559498 4.853391 2.779538 2.484712 14 C 2.509292 3.210631 2.639537 3.566035 3.434758 15 H 2.774984 3.534196 2.459658 3.864668 3.696714 16 H 3.490855 4.113687 3.710523 4.445370 4.215653 6 7 8 9 10 6 H 0.000000 7 C 2.135158 0.000000 8 H 2.656398 1.077372 0.000000 9 C 3.450392 3.185573 3.463102 0.000000 10 H 3.906726 2.992483 3.180410 1.076472 0.000000 11 C 3.096555 1.316586 2.068899 4.018861 3.627340 12 H 4.025270 2.092551 2.410077 4.797613 4.230191 13 H 3.339317 2.097952 3.043247 4.279519 3.985616 14 C 4.375927 4.414472 4.770417 1.316355 2.069179 15 H 4.466331 4.979606 5.366026 2.097564 3.043143 16 H 5.335421 5.109289 5.465318 2.092819 2.412076 11 12 13 14 15 11 C 0.000000 12 H 1.073666 0.000000 13 H 1.075025 1.820593 0.000000 14 C 5.147422 5.965411 5.226274 0.000000 15 H 5.796637 6.697730 5.814747 1.075344 0.000000 16 H 5.674280 6.406616 5.698045 1.073642 1.820789 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 0.720153 0.911578 0.274186 2 1 0 0.518238 1.253947 1.285571 3 1 0 1.346707 1.664950 -0.190502 4 6 0 -0.621668 0.801061 -0.492237 5 1 0 -0.459739 0.264466 -1.419820 6 1 0 -0.964705 1.797227 -0.757901 7 6 0 -1.689754 0.103969 0.321951 8 1 0 -1.753837 0.396639 1.356827 9 6 0 1.454202 -0.409188 0.331057 10 1 0 0.949216 -1.202365 0.855129 11 6 0 -2.516703 -0.810210 -0.140468 12 1 0 -3.263995 -1.265335 0.481765 13 1 0 -2.488368 -1.146740 -1.161068 14 6 0 2.627411 -0.642902 -0.218261 15 1 0 3.172894 0.115459 -0.750895 16 1 0 3.101743 -1.604098 -0.156477 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9262265 1.7444999 1.5746737 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.0301569060 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= 9.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993197 0.115959 0.010472 -0.001727 Ang= 13.37 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997907 -0.063737 -0.008010 0.007439 Ang= -7.42 deg. Keep R1 ints in memory in canonical form, NReq=4722769. 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) = -231.691172660 A.U. after 11 cycles NFock= 11 Conv=0.67D-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 -0.000868142 -0.001496804 -0.002728203 2 1 0.000448323 -0.000280125 0.000404839 3 1 -0.001326503 0.001712678 0.000003288 4 6 -0.001076248 0.001757289 0.001967084 5 1 0.000258431 0.000322184 -0.000294321 6 1 0.000672796 -0.002737982 -0.000085520 7 6 -0.002017506 0.000663151 0.000242217 8 1 0.001761017 0.000359744 -0.000364983 9 6 0.000567809 0.000049435 0.001257268 10 1 0.000960041 0.000400301 0.000453990 11 6 -0.000816756 0.000413926 0.000552127 12 1 0.000248349 -0.000496943 -0.000294220 13 1 0.000090078 -0.000322872 -0.001029047 14 6 0.000345179 0.000002140 -0.001432937 15 1 0.000646823 -0.000192277 0.000665327 16 1 0.000106310 -0.000153845 0.000683090 ------------------------------------------------------------------- Cartesian Forces: Max 0.002737982 RMS 0.001013564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002645620 RMS 0.000762531 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 Update second derivatives using D2CorX and points 4 6 DE= -2.95D-03 DEPred=-3.04D-03 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 1.65D+00 DXNew= 1.2000D+00 4.9418D+00 Trust test= 9.69D-01 RLast= 1.65D+00 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00057 0.00290 0.00522 0.01269 0.01304 Eigenvalues --- 0.02682 0.02688 0.02775 0.03578 0.03998 Eigenvalues --- 0.04156 0.05317 0.05714 0.09160 0.09401 Eigenvalues --- 0.12819 0.13355 0.15571 0.16000 0.16001 Eigenvalues --- 0.16028 0.16060 0.16234 0.21284 0.22013 Eigenvalues --- 0.22118 0.24143 0.27970 0.28885 0.30617 Eigenvalues --- 0.36657 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37249 0.37315 0.37475 Eigenvalues --- 0.53958 0.56521 RFO step: Lambda=-1.42847422D-03 EMin= 5.68588186D-04 Quartic linear search produced a step of 0.18113. Iteration 1 RMS(Cart)= 0.12282170 RMS(Int)= 0.02380545 Iteration 2 RMS(Cart)= 0.04112645 RMS(Int)= 0.00094395 Iteration 3 RMS(Cart)= 0.00126844 RMS(Int)= 0.00002828 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00002827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05354 0.00045 -0.00020 0.00134 0.00114 2.05468 R2 2.04935 -0.00007 -0.00006 -0.00017 -0.00023 2.04912 R3 2.92761 0.00012 0.00266 0.00306 0.00572 2.93333 R4 2.85748 -0.00265 -0.00078 -0.01012 -0.01090 2.84658 R5 2.04804 0.00020 -0.00036 -0.00037 -0.00073 2.04731 R6 2.05329 0.00038 0.00013 0.00184 0.00197 2.05526 R7 2.85945 -0.00096 -0.00226 -0.00433 -0.00659 2.85286 R8 2.03594 -0.00011 0.00013 -0.00022 -0.00009 2.03585 R9 2.48799 -0.00071 -0.00008 0.00020 0.00013 2.48811 R10 2.03424 -0.00021 -0.00013 -0.00084 -0.00097 2.03326 R11 2.48755 -0.00064 -0.00039 -0.00076 -0.00116 2.48639 R12 2.02893 -0.00007 0.00013 0.00026 0.00039 2.02932 R13 2.03150 -0.00031 -0.00014 -0.00084 -0.00098 2.03053 R14 2.03210 -0.00034 -0.00001 -0.00077 -0.00079 2.03132 R15 2.02889 -0.00010 0.00008 0.00019 0.00027 2.02916 A1 1.86219 0.00033 -0.00110 0.00626 0.00516 1.86735 A2 1.89861 0.00030 -0.00060 0.00005 -0.00056 1.89806 A3 1.90751 0.00084 -0.00109 0.00334 0.00223 1.90974 A4 1.91557 0.00084 0.00173 0.00425 0.00596 1.92152 A5 1.92030 0.00044 0.00126 -0.00391 -0.00265 1.91765 A6 1.95708 -0.00260 -0.00026 -0.00917 -0.00945 1.94764 A7 1.90639 -0.00031 0.00044 -0.00187 -0.00144 1.90495 A8 1.90604 -0.00050 0.00135 -0.00358 -0.00223 1.90381 A9 1.95847 0.00007 -0.00097 0.00180 0.00083 1.95930 A10 1.86694 0.00076 -0.00047 0.00459 0.00412 1.87106 A11 1.91548 0.00002 0.00019 -0.00122 -0.00103 1.91445 A12 1.90824 -0.00001 -0.00051 0.00042 -0.00010 1.90814 A13 2.01938 -0.00064 -0.00056 -0.00645 -0.00703 2.01235 A14 2.18248 -0.00019 0.00091 0.00414 0.00503 2.18752 A15 2.08132 0.00084 -0.00033 0.00234 0.00198 2.08330 A16 2.01991 -0.00038 0.00008 -0.00570 -0.00572 2.01419 A17 2.17979 -0.00114 0.00047 -0.00063 -0.00026 2.17953 A18 2.08339 0.00152 -0.00057 0.00602 0.00535 2.08874 A19 2.12699 -0.00015 0.00005 0.00117 0.00120 2.12819 A20 2.13442 -0.00096 0.00034 -0.00304 -0.00273 2.13169 A21 2.02177 0.00111 -0.00039 0.00189 0.00148 2.02325 A22 2.13363 -0.00072 0.00018 -0.00213 -0.00198 2.13165 A23 2.12786 -0.00034 0.00017 0.00021 0.00035 2.12820 A24 2.02168 0.00106 -0.00035 0.00201 0.00162 2.02330 D1 -2.93158 0.00012 0.02033 -0.06130 -0.04098 -2.97255 D2 1.31538 -0.00033 0.01988 -0.06372 -0.04385 1.27153 D3 -0.80339 -0.00002 0.02023 -0.06296 -0.04273 -0.84612 D4 1.32015 -0.00091 0.02102 -0.07122 -0.05021 1.26993 D5 -0.71609 -0.00136 0.02057 -0.07364 -0.05308 -0.76917 D6 -2.83486 -0.00105 0.02092 -0.07288 -0.05197 -2.88682 D7 -0.81972 -0.00029 0.01837 -0.06295 -0.04456 -0.86428 D8 -2.85595 -0.00075 0.01793 -0.06537 -0.04743 -2.90338 D9 1.30847 -0.00043 0.01828 -0.06461 -0.04632 1.26215 D10 1.01089 -0.00031 -0.07648 0.04620 -0.03032 0.98057 D11 -2.14566 -0.00046 -0.07876 0.02213 -0.05660 -2.20226 D12 3.05018 0.00083 -0.07773 0.05348 -0.02429 3.02588 D13 -0.10637 0.00068 -0.08000 0.02941 -0.05057 -0.15695 D14 -1.09583 0.00043 -0.07481 0.04980 -0.02503 -1.12086 D15 2.03080 0.00028 -0.07709 0.02574 -0.05131 1.97949 D16 0.75589 0.00090 0.08927 0.19099 0.28025 1.03614 D17 -2.38321 0.00054 0.09255 0.17897 0.27152 -2.11168 D18 2.87888 0.00057 0.08930 0.18897 0.27826 -3.12604 D19 -0.26021 0.00022 0.09258 0.17694 0.26954 0.00932 D20 -1.36162 0.00149 0.08855 0.19405 0.28259 -1.07903 D21 1.78247 0.00114 0.09183 0.18203 0.27386 2.05633 D22 -3.13015 0.00026 0.00159 0.00776 0.00936 -3.12079 D23 0.01000 0.00034 0.00033 0.02142 0.02176 0.03176 D24 0.01402 -0.00010 0.00497 -0.00465 0.00031 0.01434 D25 -3.12902 -0.00002 0.00371 0.00902 0.01272 -3.11630 D26 0.01713 -0.00003 0.00568 0.00381 0.00953 0.02667 D27 -3.13075 0.00020 0.00340 0.02079 0.02423 -3.10652 D28 -3.13992 -0.00020 0.00333 -0.02116 -0.01788 3.12539 D29 -0.00462 0.00003 0.00104 -0.00418 -0.00318 -0.00780 Item Value Threshold Converged? Maximum Force 0.002646 0.000450 NO RMS Force 0.000763 0.000300 NO Maximum Displacement 0.705851 0.001800 NO RMS Displacement 0.159073 0.001200 NO Predicted change in Energy=-1.199921D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043617 0.330531 0.038311 2 1 0 -0.783342 -0.711222 0.209193 3 1 0 -0.667813 0.593994 -0.944118 4 6 0 -0.355585 1.201241 1.123651 5 1 0 -0.742777 2.211480 1.066823 6 1 0 0.710490 1.253108 0.914698 7 6 0 -0.566073 0.653323 2.514544 8 1 0 -0.198487 -0.346386 2.676056 9 6 0 -2.541701 0.484466 0.071723 10 1 0 -3.021180 0.139968 0.971226 11 6 0 -1.142462 1.297597 3.507652 12 1 0 -1.247243 0.861042 4.483173 13 1 0 -1.545163 2.286816 3.389973 14 6 0 -3.262747 1.036438 -0.880433 15 1 0 -2.823043 1.407378 -1.788470 16 1 0 -4.326916 1.150381 -0.793428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087288 0.000000 3 H 1.084347 1.745584 0.000000 4 C 1.552252 2.162574 2.177592 0.000000 5 H 2.164789 3.046205 2.581814 1.083388 0.000000 6 H 2.167047 2.566684 2.406107 1.087597 1.747456 7 C 2.542434 2.687719 3.460667 1.509669 2.134238 8 H 2.851344 2.561362 3.769648 2.197679 3.070597 9 C 1.506343 2.130820 2.134335 2.529708 2.684945 10 H 2.194858 2.512596 3.068064 2.873140 3.080815 11 C 3.602959 3.878679 4.531954 2.512353 2.636774 12 H 4.481038 4.577568 5.464663 3.492446 3.708048 13 H 3.913085 4.436887 4.734948 2.780248 2.458968 14 C 2.503384 3.223205 2.633153 3.534841 3.394521 15 H 2.768228 3.555209 2.453476 3.822472 3.623091 16 H 3.484824 4.126468 3.704229 4.410131 4.175227 6 7 8 9 10 6 H 0.000000 7 C 2.132806 0.000000 8 H 2.546960 1.077323 0.000000 9 C 3.446472 3.146267 3.600489 0.000000 10 H 3.894565 2.944982 3.333254 1.075957 0.000000 11 C 3.187290 1.316653 2.070102 3.797981 3.362015 12 H 4.089065 2.093476 2.413181 4.612843 4.000071 13 H 3.504783 2.096018 3.042526 3.905424 3.554985 14 C 4.365324 4.352550 4.893925 1.315743 2.071389 15 H 4.451604 4.917158 5.467722 2.095528 3.043273 16 H 5.320123 5.033259 5.596567 2.092588 2.416585 11 12 13 14 15 11 C 0.000000 12 H 1.073872 0.000000 13 H 1.074509 1.821174 0.000000 14 C 4.880481 5.732476 4.769686 0.000000 15 H 5.557456 6.489618 5.405799 1.074927 0.000000 16 H 5.353663 6.116422 5.150775 1.073783 1.821480 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 0.706853 0.953416 0.277024 2 1 0 0.494746 1.319203 1.278725 3 1 0 1.368270 1.674551 -0.190202 4 6 0 -0.625965 0.861835 -0.513355 5 1 0 -0.450415 0.340747 -1.446832 6 1 0 -0.960690 1.865957 -0.763487 7 6 0 -1.706942 0.154984 0.268279 8 1 0 -1.965153 0.608682 1.210675 9 6 0 1.390959 -0.385589 0.367199 10 1 0 0.856901 -1.140702 0.916990 11 6 0 -2.335636 -0.935873 -0.116885 12 1 0 -3.111311 -1.383655 0.475585 13 1 0 -2.098161 -1.437825 -1.036787 14 6 0 2.537587 -0.684683 -0.204612 15 1 0 3.096696 0.034495 -0.775269 16 1 0 2.967976 -1.665994 -0.135301 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1606570 1.8848537 1.6462101 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 217.2755737735 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= 9.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 0.016633 0.005363 -0.005535 Ang= 2.10 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=4722860. 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) = -231.692205862 A.U. after 13 cycles NFock= 13 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 0.000762100 -0.003042838 -0.001493669 2 1 0.000577768 0.000168459 0.000125898 3 1 0.000079431 0.001846228 0.000529153 4 6 -0.000741848 0.002911653 0.000385879 5 1 -0.000191278 0.000383912 -0.000829323 6 1 -0.000406146 -0.002036209 0.000427936 7 6 0.000617965 -0.001010212 0.000506558 8 1 0.000886657 0.000221157 -0.000000989 9 6 -0.001397207 0.001105204 0.002778765 10 1 0.000085961 -0.000063470 -0.000174022 11 6 -0.001757603 0.000017724 -0.000231352 12 1 -0.000152329 -0.000663986 -0.000602962 13 1 0.001338732 0.000534841 -0.000503548 14 6 -0.000388558 0.000788585 -0.001225255 15 1 0.000520902 -0.000478244 0.000010128 16 1 0.000165454 -0.000682804 0.000296803 ------------------------------------------------------------------- Cartesian Forces: Max 0.003042838 RMS 0.001058458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001469100 RMS 0.000627896 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 6 7 DE= -1.03D-03 DEPred=-1.20D-03 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 7.00D-01 DXNew= 2.0182D+00 2.0997D+00 Trust test= 8.61D-01 RLast= 7.00D-01 DXMaxT set to 2.02D+00 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00157 0.00258 0.00304 0.01301 0.01362 Eigenvalues --- 0.02682 0.02699 0.02811 0.03662 0.04050 Eigenvalues --- 0.04339 0.05261 0.05405 0.09136 0.09346 Eigenvalues --- 0.12827 0.13325 0.15356 0.15870 0.16001 Eigenvalues --- 0.16002 0.16036 0.16091 0.21247 0.22014 Eigenvalues --- 0.22237 0.23874 0.27783 0.29301 0.30394 Eigenvalues --- 0.36657 0.37218 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37238 0.37240 0.37401 0.37478 Eigenvalues --- 0.53988 0.56489 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.08341706D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.20821 -0.20821 Iteration 1 RMS(Cart)= 0.09575671 RMS(Int)= 0.00273467 Iteration 2 RMS(Cart)= 0.00450935 RMS(Int)= 0.00003632 Iteration 3 RMS(Cart)= 0.00001182 RMS(Int)= 0.00003572 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05468 0.00000 0.00024 0.00108 0.00132 2.05599 R2 2.04912 0.00000 -0.00005 -0.00032 -0.00037 2.04875 R3 2.93333 -0.00057 0.00119 -0.00121 -0.00002 2.93331 R4 2.84658 0.00111 -0.00227 0.00035 -0.00192 2.84465 R5 2.04731 0.00047 -0.00015 0.00095 0.00079 2.04810 R6 2.05526 -0.00058 0.00041 -0.00085 -0.00044 2.05482 R7 2.85286 -0.00057 -0.00137 0.00027 -0.00111 2.85176 R8 2.03585 0.00010 -0.00002 -0.00032 -0.00034 2.03551 R9 2.48811 -0.00081 0.00003 -0.00034 -0.00031 2.48780 R10 2.03326 -0.00016 -0.00020 -0.00130 -0.00150 2.03176 R11 2.48639 0.00035 -0.00024 0.00052 0.00028 2.48668 R12 2.02932 -0.00026 0.00008 -0.00052 -0.00044 2.02889 R13 2.03053 0.00005 -0.00020 -0.00023 -0.00043 2.03010 R14 2.03132 0.00004 -0.00016 -0.00058 -0.00074 2.03058 R15 2.02916 -0.00021 0.00006 -0.00032 -0.00026 2.02889 A1 1.86735 0.00044 0.00107 0.00942 0.01049 1.87783 A2 1.89806 -0.00006 -0.00012 -0.00123 -0.00132 1.89673 A3 1.90974 0.00050 0.00047 0.00952 0.00999 1.91973 A4 1.92152 -0.00066 0.00124 -0.00809 -0.00692 1.91461 A5 1.91765 0.00076 -0.00055 -0.00314 -0.00378 1.91387 A6 1.94764 -0.00092 -0.00197 -0.00567 -0.00768 1.93996 A7 1.90495 0.00000 -0.00030 -0.00103 -0.00131 1.90364 A8 1.90381 -0.00001 -0.00046 -0.00709 -0.00760 1.89621 A9 1.95930 -0.00147 0.00017 -0.00398 -0.00384 1.95546 A10 1.87106 0.00043 0.00086 0.00961 0.01048 1.88154 A11 1.91445 0.00099 -0.00021 0.00889 0.00868 1.92313 A12 1.90814 0.00014 -0.00002 -0.00584 -0.00592 1.90222 A13 2.01235 0.00042 -0.00146 -0.00041 -0.00194 2.01041 A14 2.18752 -0.00139 0.00105 -0.00338 -0.00240 2.18512 A15 2.08330 0.00097 0.00041 0.00392 0.00426 2.08756 A16 2.01419 0.00054 -0.00119 -0.00098 -0.00228 2.01191 A17 2.17953 -0.00113 -0.00005 -0.00287 -0.00304 2.17649 A18 2.08874 0.00061 0.00111 0.00492 0.00592 2.09466 A19 2.12819 -0.00033 0.00025 -0.00076 -0.00052 2.12767 A20 2.13169 -0.00071 -0.00057 -0.00572 -0.00630 2.12539 A21 2.02325 0.00104 0.00031 0.00657 0.00687 2.03012 A22 2.13165 -0.00044 -0.00041 -0.00393 -0.00437 2.12729 A23 2.12820 -0.00035 0.00007 -0.00142 -0.00137 2.12683 A24 2.02330 0.00080 0.00034 0.00545 0.00576 2.02906 D1 -2.97255 -0.00026 -0.00853 -0.12089 -0.12943 -3.10199 D2 1.27153 -0.00076 -0.00913 -0.12784 -0.13696 1.13457 D3 -0.84612 0.00003 -0.00890 -0.11298 -0.12190 -0.96802 D4 1.26993 -0.00037 -0.01045 -0.12695 -0.13738 1.13255 D5 -0.76917 -0.00087 -0.01105 -0.13390 -0.14491 -0.91408 D6 -2.88682 -0.00009 -0.01082 -0.11903 -0.12985 -3.01667 D7 -0.86428 -0.00025 -0.00928 -0.11342 -0.12271 -0.98699 D8 -2.90338 -0.00075 -0.00988 -0.12037 -0.13024 -3.03363 D9 1.26215 0.00003 -0.00964 -0.10550 -0.11518 1.14697 D10 0.98057 -0.00046 -0.00631 0.12488 0.11857 1.09914 D11 -2.20226 0.00001 -0.01178 0.15527 0.14346 -2.05880 D12 3.02588 0.00081 -0.00506 0.14006 0.13502 -3.12229 D13 -0.15695 0.00128 -0.01053 0.17045 0.15990 0.00296 D14 -1.12086 -0.00013 -0.00521 0.12373 0.11855 -1.00231 D15 1.97949 0.00034 -0.01068 0.15412 0.14344 2.12293 D16 1.03614 -0.00012 0.05835 -0.01103 0.04735 1.08349 D17 -2.11168 0.00009 0.05653 0.01238 0.06891 -2.04277 D18 -3.12604 -0.00042 0.05794 -0.00879 0.04916 -3.07688 D19 0.00932 -0.00021 0.05612 0.01462 0.07073 0.08005 D20 -1.07903 0.00075 0.05884 0.00458 0.06342 -1.01560 D21 2.05633 0.00097 0.05702 0.02799 0.08499 2.14133 D22 -3.12079 -0.00059 0.00195 -0.02101 -0.01908 -3.13987 D23 0.03176 -0.00119 0.00453 -0.03226 -0.02775 0.00401 D24 0.01434 -0.00037 0.00007 0.00326 0.00334 0.01768 D25 -3.11630 -0.00097 0.00265 -0.00799 -0.00533 -3.12162 D26 0.02667 0.00006 0.00199 -0.01655 -0.01459 0.01208 D27 -3.10652 -0.00064 0.00505 -0.03132 -0.02630 -3.13281 D28 3.12539 0.00055 -0.00372 0.01490 0.01121 3.13659 D29 -0.00780 -0.00016 -0.00066 0.00014 -0.00050 -0.00830 Item Value Threshold Converged? Maximum Force 0.001469 0.000450 NO RMS Force 0.000628 0.000300 NO Maximum Displacement 0.269556 0.001800 NO RMS Displacement 0.095967 0.001200 NO Predicted change in Energy=-4.870157D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018228 0.379721 0.015334 2 1 0 -0.739974 -0.667905 0.108948 3 1 0 -0.686009 0.721230 -0.958515 4 6 0 -0.296173 1.187027 1.127246 5 1 0 -0.600134 2.225476 1.065009 6 1 0 0.775506 1.143007 0.948572 7 6 0 -0.587382 0.640749 2.503513 8 1 0 -0.258890 -0.370789 2.674170 9 6 0 -2.512645 0.526709 0.120790 10 1 0 -2.937775 0.229825 1.062649 11 6 0 -1.208511 1.293586 3.463275 12 1 0 -1.386778 0.852987 4.425979 13 1 0 -1.566895 2.296830 3.324908 14 6 0 -3.288376 0.996494 -0.832688 15 1 0 -2.895003 1.306134 -1.783481 16 1 0 -4.350390 1.089073 -0.705137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087984 0.000000 3 H 1.084150 1.752737 0.000000 4 C 1.552242 2.162097 2.172404 0.000000 5 H 2.164124 3.050453 2.522852 1.083809 0.000000 6 H 2.161254 2.506202 2.439447 1.087363 1.754332 7 C 2.538661 2.733094 3.464368 1.509084 2.140284 8 H 2.865182 2.626801 3.817242 2.195713 3.073505 9 C 1.505327 2.137663 2.130572 2.522245 2.726731 10 H 2.191802 2.558475 3.065459 2.810422 3.073629 11 C 3.572066 3.913884 4.489191 2.510129 2.643902 12 H 4.451247 4.622578 5.431503 3.490365 3.714654 13 H 3.863887 4.451500 4.648246 2.770580 2.459037 14 C 2.500624 3.186103 2.619908 3.582027 3.512591 15 H 2.759757 3.481704 2.429473 3.903900 3.771672 16 H 3.482177 4.096926 3.691503 4.450156 4.299913 6 7 8 9 10 6 H 0.000000 7 C 2.127809 0.000000 8 H 2.517785 1.077144 0.000000 9 C 3.446300 3.065455 3.522025 0.000000 10 H 3.825620 2.787345 3.183420 1.075163 0.000000 11 C 3.206670 1.316488 2.072344 3.668934 3.144034 12 H 4.105112 2.092834 2.416318 4.461916 3.755784 13 H 3.530598 2.092066 3.041468 3.780760 3.357028 14 C 4.439537 4.307221 4.831697 1.315894 2.074368 15 H 4.578576 4.913875 5.443511 2.092832 3.043144 16 H 5.386322 4.965546 5.503751 2.091820 2.420507 11 12 13 14 15 11 C 0.000000 12 H 1.073641 0.000000 13 H 1.074282 1.824686 0.000000 14 C 4.782196 5.593769 4.684013 0.000000 15 H 5.511158 6.406050 5.370381 1.074535 0.000000 16 H 5.223876 5.930184 5.044579 1.073645 1.824305 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 0.710150 0.972272 0.254077 2 1 0 0.556850 1.357308 1.260037 3 1 0 1.376827 1.655284 -0.260139 4 6 0 -0.659215 0.929027 -0.475597 5 1 0 -0.520212 0.508689 -1.464856 6 1 0 -1.021846 1.947174 -0.594910 7 6 0 -1.684202 0.129340 0.290717 8 1 0 -1.931280 0.515131 1.265580 9 6 0 1.335895 -0.395419 0.316299 10 1 0 0.739569 -1.151747 0.794148 11 6 0 -2.258491 -0.975675 -0.136220 12 1 0 -2.984290 -1.502553 0.453967 13 1 0 -2.024524 -1.400973 -1.094585 14 6 0 2.515720 -0.702730 -0.178825 15 1 0 3.134500 0.028047 -0.666373 16 1 0 2.915269 -1.697252 -0.115581 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9053336 1.9592980 1.6739487 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0152599418 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.013205 -0.000757 -0.002529 Ang= -1.54 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=4723027. 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) = -231.692574593 A.U. after 11 cycles NFock= 11 Conv=0.51D-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 0.000590883 -0.000384886 0.000568990 2 1 -0.000520560 0.000441836 0.000001695 3 1 0.000884349 0.000176186 0.000263994 4 6 0.001356157 0.001370830 -0.000212953 5 1 0.000013860 -0.000008476 0.000056302 6 1 -0.000408105 -0.000009536 -0.000072349 7 6 -0.000553476 -0.001228486 -0.000172727 8 1 0.000821827 0.000118663 0.000416308 9 6 -0.001860934 -0.001249941 0.000318397 10 1 -0.000502096 0.000135483 -0.000365523 11 6 -0.000164295 0.000143723 -0.000202589 12 1 -0.000126202 -0.000187103 -0.000294464 13 1 0.000567306 0.000417214 0.000161076 14 6 -0.000277048 0.000058171 -0.000330457 15 1 -0.000000557 0.000149435 -0.000259554 16 1 0.000178890 0.000056887 0.000123854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860934 RMS 0.000566897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002986645 RMS 0.000609055 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 7 8 DE= -3.69D-04 DEPred=-4.87D-04 R= 7.57D-01 TightC=F SS= 1.41D+00 RLast= 5.42D-01 DXNew= 3.3941D+00 1.6271D+00 Trust test= 7.57D-01 RLast= 5.42D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00163 0.00267 0.00360 0.01301 0.01421 Eigenvalues --- 0.02681 0.02708 0.02814 0.03637 0.04122 Eigenvalues --- 0.04147 0.05377 0.05415 0.09028 0.09165 Eigenvalues --- 0.12748 0.13382 0.15260 0.15908 0.16001 Eigenvalues --- 0.16003 0.16042 0.16089 0.21066 0.22023 Eigenvalues --- 0.22408 0.24528 0.27861 0.29035 0.31096 Eigenvalues --- 0.36658 0.37216 0.37228 0.37230 0.37230 Eigenvalues --- 0.37231 0.37237 0.37269 0.37333 0.37476 Eigenvalues --- 0.53900 0.56489 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.89066944D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.78883 0.15902 0.05215 Iteration 1 RMS(Cart)= 0.03106176 RMS(Int)= 0.00027121 Iteration 2 RMS(Cart)= 0.00043260 RMS(Int)= 0.00001525 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05599 -0.00056 -0.00034 -0.00140 -0.00174 2.05425 R2 2.04875 0.00009 0.00009 -0.00026 -0.00017 2.04858 R3 2.93331 0.00079 -0.00029 0.00137 0.00107 2.93439 R4 2.84465 0.00232 0.00097 0.00640 0.00738 2.85203 R5 2.04810 -0.00002 -0.00013 -0.00030 -0.00043 2.04767 R6 2.05482 -0.00039 -0.00001 -0.00134 -0.00135 2.05346 R7 2.85176 0.00008 0.00058 -0.00033 0.00025 2.85200 R8 2.03551 0.00021 0.00008 0.00039 0.00047 2.03597 R9 2.48780 -0.00019 0.00006 0.00076 0.00082 2.48863 R10 2.03176 -0.00016 0.00037 -0.00061 -0.00024 2.03152 R11 2.48668 0.00049 0.00000 0.00221 0.00221 2.48888 R12 2.02889 -0.00017 0.00007 -0.00058 -0.00051 2.02838 R13 2.03010 0.00018 0.00014 0.00020 0.00034 2.03044 R14 2.03058 0.00027 0.00020 0.00041 0.00060 2.03118 R15 2.02889 -0.00016 0.00004 -0.00052 -0.00047 2.02842 A1 1.87783 0.00045 -0.00248 0.00120 -0.00130 1.87653 A2 1.89673 -0.00045 0.00031 -0.00009 0.00020 1.89693 A3 1.91973 -0.00112 -0.00223 -0.00088 -0.00312 1.91661 A4 1.91461 -0.00163 0.00115 -0.01054 -0.00939 1.90521 A5 1.91387 -0.00033 0.00094 0.00195 0.00293 1.91680 A6 1.93996 0.00299 0.00212 0.00808 0.01021 1.95016 A7 1.90364 0.00014 0.00035 0.00268 0.00304 1.90667 A8 1.89621 -0.00016 0.00172 -0.00491 -0.00318 1.89302 A9 1.95546 -0.00007 0.00077 -0.00352 -0.00275 1.95271 A10 1.88154 0.00000 -0.00243 0.00334 0.00091 1.88245 A11 1.92313 0.00018 -0.00178 0.00495 0.00318 1.92631 A12 1.90222 -0.00009 0.00126 -0.00243 -0.00118 1.90104 A13 2.01041 0.00042 0.00078 0.00194 0.00266 2.01307 A14 2.18512 -0.00066 0.00024 -0.00395 -0.00376 2.18136 A15 2.08756 0.00024 -0.00100 0.00223 0.00118 2.08874 A16 2.01191 0.00087 0.00078 0.00418 0.00498 2.01689 A17 2.17649 -0.00049 0.00065 -0.00356 -0.00289 2.17360 A18 2.09466 -0.00038 -0.00153 -0.00056 -0.00207 2.09259 A19 2.12767 -0.00022 0.00005 -0.00168 -0.00165 2.12602 A20 2.12539 0.00007 0.00147 -0.00121 0.00024 2.12563 A21 2.03012 0.00016 -0.00153 0.00292 0.00137 2.03149 A22 2.12729 0.00023 0.00103 0.00011 0.00113 2.12842 A23 2.12683 -0.00022 0.00027 -0.00185 -0.00158 2.12526 A24 2.02906 0.00000 -0.00130 0.00174 0.00045 2.02951 D1 -3.10199 -0.00021 0.02947 0.00498 0.03445 -3.06754 D2 1.13457 -0.00019 0.03121 0.00225 0.03346 1.16803 D3 -0.96802 0.00007 0.02797 0.01079 0.03876 -0.92926 D4 1.13255 0.00044 0.03163 0.00956 0.04117 1.17372 D5 -0.91408 0.00045 0.03337 0.00683 0.04018 -0.87390 D6 -3.01667 0.00072 0.03013 0.01537 0.04548 -2.97119 D7 -0.98699 -0.00001 0.02824 0.00890 0.03716 -0.94984 D8 -3.03363 0.00001 0.02998 0.00618 0.03617 -2.99746 D9 1.14697 0.00027 0.02674 0.01471 0.04147 1.18844 D10 1.09914 0.00029 -0.02346 0.00537 -0.01809 1.08105 D11 -2.05880 0.00024 -0.02734 0.00998 -0.01736 -2.07616 D12 -3.12229 -0.00003 -0.02724 0.00747 -0.01979 3.14111 D13 0.00296 -0.00008 -0.03113 0.01208 -0.01905 -0.01610 D14 -1.00231 -0.00035 -0.02373 0.00082 -0.02291 -1.02522 D15 2.12293 -0.00040 -0.02761 0.00543 -0.02217 2.10076 D16 1.08349 -0.00005 -0.02461 0.04263 0.01801 1.10150 D17 -2.04277 -0.00040 -0.02871 0.02570 -0.00301 -2.04578 D18 -3.07688 0.00021 -0.02489 0.04713 0.02224 -3.05464 D19 0.08005 -0.00014 -0.02899 0.03020 0.00121 0.08126 D20 -1.01560 0.00026 -0.02813 0.05263 0.02450 -0.99110 D21 2.14133 -0.00009 -0.03223 0.03571 0.00348 2.14481 D22 -3.13987 -0.00005 0.00354 0.00455 0.00809 -3.13178 D23 0.00401 -0.00042 0.00473 -0.00987 -0.00514 -0.00114 D24 0.01768 -0.00042 -0.00072 -0.01306 -0.01379 0.00389 D25 -3.12162 -0.00078 0.00046 -0.02748 -0.02702 3.13454 D26 0.01208 -0.00002 0.00258 -0.00230 0.00029 0.01237 D27 -3.13281 0.00012 0.00429 -0.00271 0.00159 -3.13122 D28 3.13659 -0.00006 -0.00143 0.00256 0.00112 3.13771 D29 -0.00830 0.00008 0.00027 0.00215 0.00241 -0.00588 Item Value Threshold Converged? Maximum Force 0.002987 0.000450 NO RMS Force 0.000609 0.000300 NO Maximum Displacement 0.097105 0.001800 NO RMS Displacement 0.031119 0.001200 NO Predicted change in Energy=-9.778537D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.033001 0.371872 0.029197 2 1 0 -0.764080 -0.675169 0.143627 3 1 0 -0.681757 0.694459 -0.944331 4 6 0 -0.310038 1.194384 1.130114 5 1 0 -0.629858 2.228040 1.071621 6 1 0 0.758683 1.164762 0.935797 7 6 0 -0.572221 0.640626 2.509369 8 1 0 -0.207504 -0.358314 2.682200 9 6 0 -2.532110 0.526751 0.109602 10 1 0 -2.979618 0.231259 1.041333 11 6 0 -1.190935 1.285313 3.476768 12 1 0 -1.342466 0.844691 4.443729 13 1 0 -1.562563 2.284638 3.343662 14 6 0 -3.286638 1.002890 -0.859226 15 1 0 -2.873706 1.311391 -1.802426 16 1 0 -4.349845 1.102562 -0.750463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087064 0.000000 3 H 1.084063 1.751088 0.000000 4 C 1.552810 2.162068 2.165969 0.000000 5 H 2.166686 3.050870 2.533500 1.083582 0.000000 6 H 2.158872 2.516284 2.414732 1.086647 1.754153 7 C 2.536887 2.713828 3.455855 1.509215 2.142504 8 H 2.872810 2.618115 3.805913 2.197807 3.075967 9 C 1.509231 2.138153 2.136049 2.534715 2.727348 10 H 2.198524 2.556579 3.072064 2.839392 3.083735 11 C 3.570022 3.890440 4.489374 2.508192 2.643534 12 H 4.450552 4.597323 5.430497 3.488300 3.713836 13 H 3.863261 4.431507 4.657400 2.767177 2.456688 14 C 2.503270 3.191379 2.624458 3.585288 3.505373 15 H 2.761473 3.490568 2.433428 3.896906 3.759687 16 H 3.484714 4.100907 3.695809 4.457022 4.292434 6 7 8 9 10 6 H 0.000000 7 C 2.126535 0.000000 8 H 2.510618 1.077391 0.000000 9 C 3.452386 3.100485 3.578462 0.000000 10 H 3.854537 2.849257 3.274852 1.075035 0.000000 11 C 3.205008 1.316924 2.073641 3.702968 3.200275 12 H 4.101568 2.092049 2.416267 4.505663 3.825293 13 H 3.527055 2.092749 3.042846 3.806486 3.394868 14 C 4.428649 4.341282 4.886271 1.317061 2.074079 15 H 4.551221 4.933389 5.477994 2.094803 3.043825 16 H 5.380000 5.011021 5.574614 2.091753 2.418104 11 12 13 14 15 11 C 0.000000 12 H 1.073371 0.000000 13 H 1.074464 1.825387 0.000000 14 C 4.824166 5.650325 4.720126 0.000000 15 H 5.540964 6.448020 5.398938 1.074854 0.000000 16 H 5.280302 6.007534 5.091965 1.073393 1.824616 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 0.701674 0.958200 0.264013 2 1 0 0.531609 1.327634 1.272132 3 1 0 1.359107 1.661313 -0.234591 4 6 0 -0.657782 0.912393 -0.484986 5 1 0 -0.510792 0.475120 -1.465463 6 1 0 -1.008695 1.931406 -0.623813 7 6 0 -1.698545 0.137048 0.285329 8 1 0 -1.969035 0.552791 1.241762 9 6 0 1.354643 -0.401283 0.320732 10 1 0 0.779033 -1.172684 0.799601 11 6 0 -2.276285 -0.970734 -0.130992 12 1 0 -3.018653 -1.476884 0.456227 13 1 0 -2.037034 -1.411242 -1.081353 14 6 0 2.538983 -0.682386 -0.182228 15 1 0 3.140706 0.062218 -0.670907 16 1 0 2.957626 -1.669105 -0.124804 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0128383 1.9279471 1.6587113 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 217.6163257999 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= 9.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001002 0.000610 -0.001066 Ang= 0.18 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=4722941. 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) = -231.692648370 A.U. after 10 cycles NFock= 10 Conv=0.58D-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 -0.000239579 0.000372756 -0.000118970 2 1 -0.000121775 -0.000025716 0.000077041 3 1 -0.000272707 -0.000040301 -0.000385652 4 6 0.000014942 -0.000518681 0.000269717 5 1 -0.000143855 -0.000067559 0.000057129 6 1 0.000064052 0.000047626 -0.000128778 7 6 0.000320559 0.000908631 0.000814567 8 1 -0.000353859 -0.000005450 -0.000185710 9 6 -0.000134584 0.000080008 -0.000876288 10 1 0.000050747 0.000075317 0.000089565 11 6 0.000660996 -0.000263154 -0.000250659 12 1 -0.000387598 -0.000125677 -0.000040799 13 1 -0.000118570 -0.000075311 -0.000057753 14 6 0.000735689 -0.000386909 0.000673853 15 1 -0.000020626 0.000020614 0.000056773 16 1 -0.000053831 0.000003811 0.000005965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000908631 RMS 0.000332985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001051691 RMS 0.000214677 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -7.38D-05 DEPred=-9.78D-05 R= 7.54D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 3.3941D+00 4.1184D-01 Trust test= 7.54D-01 RLast= 1.37D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00167 0.00272 0.00365 0.01341 0.01579 Eigenvalues --- 0.02700 0.02762 0.02857 0.03384 0.04076 Eigenvalues --- 0.04358 0.05379 0.05449 0.09057 0.09351 Eigenvalues --- 0.13007 0.13276 0.15320 0.15923 0.15984 Eigenvalues --- 0.16002 0.16043 0.16126 0.20969 0.21737 Eigenvalues --- 0.22277 0.24248 0.28029 0.29867 0.30573 Eigenvalues --- 0.36675 0.37170 0.37223 0.37229 0.37230 Eigenvalues --- 0.37231 0.37240 0.37277 0.37393 0.37510 Eigenvalues --- 0.53813 0.57291 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-7.68765930D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74275 0.23279 -0.02385 0.04831 Iteration 1 RMS(Cart)= 0.00755442 RMS(Int)= 0.00005801 Iteration 2 RMS(Cart)= 0.00005775 RMS(Int)= 0.00000476 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05425 0.00000 0.00036 -0.00047 -0.00011 2.05415 R2 2.04858 0.00025 0.00006 0.00051 0.00057 2.04915 R3 2.93439 0.00031 -0.00055 0.00139 0.00084 2.93522 R4 2.85203 -0.00060 -0.00132 0.00048 -0.00085 2.85119 R5 2.04767 -0.00003 0.00013 -0.00015 -0.00002 2.04765 R6 2.05346 0.00008 0.00026 -0.00014 0.00013 2.05359 R7 2.85200 0.00007 0.00028 -0.00004 0.00024 2.85224 R8 2.03597 -0.00014 -0.00011 -0.00007 -0.00018 2.03579 R9 2.48863 -0.00056 -0.00021 -0.00068 -0.00089 2.48773 R10 2.03152 0.00004 0.00015 -0.00004 0.00011 2.03163 R11 2.48888 -0.00105 -0.00052 -0.00087 -0.00139 2.48750 R12 2.02838 0.00007 0.00012 -0.00004 0.00009 2.02846 R13 2.03044 -0.00002 -0.00003 0.00007 0.00004 2.03048 R14 2.03118 -0.00005 -0.00010 0.00011 0.00001 2.03119 R15 2.02842 0.00005 0.00012 -0.00005 0.00006 2.02848 A1 1.87653 0.00001 -0.00017 0.00037 0.00020 1.87673 A2 1.89693 -0.00006 0.00001 -0.00063 -0.00062 1.89631 A3 1.91661 -0.00008 0.00045 -0.00272 -0.00227 1.91434 A4 1.90521 0.00037 0.00230 -0.00038 0.00193 1.90714 A5 1.91680 -0.00023 -0.00053 -0.00019 -0.00073 1.91607 A6 1.95016 -0.00001 -0.00198 0.00344 0.00146 1.95162 A7 1.90667 -0.00006 -0.00068 -0.00010 -0.00078 1.90589 A8 1.89302 -0.00010 0.00111 -0.00140 -0.00028 1.89274 A9 1.95271 0.00015 0.00076 -0.00031 0.00045 1.95316 A10 1.88245 0.00005 -0.00069 0.00099 0.00030 1.88275 A11 1.92631 -0.00017 -0.00098 -0.00058 -0.00156 1.92475 A12 1.90104 0.00012 0.00045 0.00144 0.00190 1.90294 A13 2.01307 -0.00016 -0.00030 -0.00022 -0.00053 2.01254 A14 2.18136 0.00022 0.00078 -0.00022 0.00055 2.18191 A15 2.08874 -0.00006 -0.00050 0.00048 -0.00003 2.08871 A16 2.01689 -0.00003 -0.00095 0.00113 0.00018 2.01707 A17 2.17360 -0.00007 0.00083 -0.00121 -0.00038 2.17322 A18 2.09259 0.00009 0.00013 0.00002 0.00015 2.09274 A19 2.12602 0.00010 0.00038 -0.00003 0.00033 2.12635 A20 2.12563 -0.00006 0.00022 -0.00029 -0.00008 2.12555 A21 2.03149 -0.00003 -0.00059 0.00040 -0.00021 2.03128 A22 2.12842 0.00001 -0.00009 0.00043 0.00034 2.12876 A23 2.12526 -0.00001 0.00042 -0.00056 -0.00014 2.12512 A24 2.02951 0.00000 -0.00033 0.00014 -0.00020 2.02931 D1 -3.06754 0.00013 -0.00372 0.00071 -0.00301 -3.07055 D2 1.16803 0.00015 -0.00314 0.00036 -0.00278 1.16525 D3 -0.92926 -0.00003 -0.00492 -0.00030 -0.00523 -0.93449 D4 1.17372 -0.00006 -0.00480 0.00083 -0.00397 1.16975 D5 -0.87390 -0.00004 -0.00423 0.00049 -0.00374 -0.87763 D6 -2.97119 -0.00022 -0.00601 -0.00018 -0.00618 -2.97738 D7 -0.94984 -0.00001 -0.00440 -0.00092 -0.00533 -0.95517 D8 -2.99746 0.00001 -0.00383 -0.00127 -0.00510 -3.00256 D9 1.18844 -0.00017 -0.00561 -0.00194 -0.00755 1.18089 D10 1.08105 0.00005 0.00322 0.00105 0.00427 1.08532 D11 -2.07616 0.00001 0.00369 -0.00262 0.00107 -2.07509 D12 3.14111 -0.00012 0.00296 -0.00025 0.00272 -3.13936 D13 -0.01610 -0.00016 0.00343 -0.00392 -0.00048 -0.01658 D14 -1.02522 0.00018 0.00420 0.00143 0.00563 -1.01959 D15 2.10076 0.00014 0.00467 -0.00224 0.00243 2.10319 D16 1.10150 -0.00014 -0.01933 0.00232 -0.01701 1.08449 D17 -2.04578 0.00018 -0.01403 0.01133 -0.00270 -2.04848 D18 -3.05464 -0.00023 -0.02037 0.00157 -0.01880 -3.07344 D19 0.08126 0.00009 -0.01506 0.01058 -0.00448 0.07678 D20 -0.99110 -0.00019 -0.02151 0.00331 -0.01820 -1.00929 D21 2.14481 0.00013 -0.01620 0.01232 -0.00388 2.14092 D22 -3.13178 -0.00051 -0.00207 -0.01496 -0.01703 3.13437 D23 -0.00114 -0.00004 0.00095 -0.00621 -0.00526 -0.00640 D24 0.00389 -0.00018 0.00345 -0.00559 -0.00214 0.00175 D25 3.13454 0.00030 0.00647 0.00316 0.00963 -3.13902 D26 0.01237 -0.00001 -0.00018 0.00035 0.00017 0.01254 D27 -3.13122 0.00002 -0.00094 0.00315 0.00222 -3.12901 D28 3.13771 -0.00005 0.00030 -0.00346 -0.00315 3.13456 D29 -0.00588 -0.00002 -0.00046 -0.00065 -0.00111 -0.00699 Item Value Threshold Converged? Maximum Force 0.001052 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.034083 0.001800 NO RMS Displacement 0.007561 0.001200 NO Predicted change in Energy=-1.537557D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.030934 0.374767 0.027709 2 1 0 -0.760598 -0.672142 0.139447 3 1 0 -0.682958 0.699740 -0.946535 4 6 0 -0.307229 1.195081 1.130402 5 1 0 -0.626216 2.229019 1.072535 6 1 0 0.761540 1.164394 0.936136 7 6 0 -0.572863 0.642038 2.509420 8 1 0 -0.225540 -0.363870 2.676998 9 6 0 -2.530018 0.524166 0.110487 10 1 0 -2.974964 0.228721 1.043524 11 6 0 -1.188233 1.288733 3.476969 12 1 0 -1.355966 0.842601 4.438768 13 1 0 -1.550503 2.291815 3.346177 14 6 0 -3.286819 0.998754 -0.856329 15 1 0 -2.876340 1.309864 -1.799749 16 1 0 -4.350016 1.096474 -0.745386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087007 0.000000 3 H 1.084365 1.751412 0.000000 4 C 1.553254 2.161957 2.167996 0.000000 5 H 2.166497 3.050483 2.533488 1.083572 0.000000 6 H 2.159100 2.514852 2.418042 1.086714 1.754394 7 C 2.537746 2.716447 3.458190 1.509341 2.141493 8 H 2.865829 2.611606 3.804010 2.197490 3.075372 9 C 1.508783 2.136081 2.135359 2.535971 2.730663 10 H 2.198286 2.555842 3.071724 2.838699 3.085231 11 C 3.571760 3.894477 4.491058 2.508249 2.642215 12 H 4.447691 4.597071 5.429073 3.488463 3.712978 13 H 3.867461 4.437579 4.659905 2.767348 2.455136 14 C 2.501979 3.188301 2.622526 3.586587 3.508971 15 H 2.760350 3.487864 2.431286 3.898627 3.762701 16 H 3.483510 4.098153 3.693938 4.457851 4.295833 6 7 8 9 10 6 H 0.000000 7 C 2.128077 0.000000 8 H 2.518039 1.077295 0.000000 9 C 3.453396 3.098262 3.561770 0.000000 10 H 3.853373 2.844252 3.252497 1.075092 0.000000 11 C 3.205138 1.316451 2.073120 3.703802 3.199639 12 H 4.105583 2.091855 2.416043 4.495977 3.811257 13 H 3.524900 2.092297 3.042366 3.814934 3.404065 14 C 4.430528 4.338326 4.869556 1.316326 2.073558 15 H 4.554163 4.931626 5.465290 2.094341 3.043484 16 H 5.381462 5.006711 5.554873 2.091039 2.417428 11 12 13 14 15 11 C 0.000000 12 H 1.073417 0.000000 13 H 1.074486 1.825328 0.000000 14 C 4.823445 5.638317 4.727352 0.000000 15 H 5.540208 6.438087 5.403946 1.074860 0.000000 16 H 5.278457 5.992014 5.099706 1.073427 1.824538 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 0.703291 0.958535 0.262503 2 1 0 0.536511 1.327773 1.271182 3 1 0 1.362323 1.659834 -0.237200 4 6 0 -0.659074 0.915458 -0.482281 5 1 0 -0.514677 0.481154 -1.464451 6 1 0 -1.009813 1.935183 -0.616785 7 6 0 -1.697133 0.135427 0.287195 8 1 0 -1.952562 0.537402 1.253496 9 6 0 1.354079 -0.401452 0.320283 10 1 0 0.776501 -1.172342 0.797728 11 6 0 -2.277793 -0.968556 -0.133639 12 1 0 -3.006744 -1.486573 0.460090 13 1 0 -2.046930 -1.400273 -1.090113 14 6 0 2.537012 -0.684269 -0.183103 15 1 0 3.139522 0.058945 -0.672940 16 1 0 2.953581 -1.671963 -0.126750 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0053852 1.9291019 1.6593708 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 217.6409303497 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= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001121 -0.000380 0.000245 Ang= -0.14 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=4722955. 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) = -231.692659034 A.U. after 10 cycles NFock= 10 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 -0.000138787 -0.000092724 0.000045807 2 1 0.000111274 -0.000093867 0.000014150 3 1 -0.000119507 -0.000007643 -0.000031650 4 6 0.000167938 -0.000035119 0.000160981 5 1 -0.000022540 0.000027528 -0.000005411 6 1 0.000008213 0.000018142 -0.000085801 7 6 -0.000305691 -0.000071505 -0.000171988 8 1 0.000078401 0.000060167 0.000008538 9 6 0.000240317 0.000329667 0.000005346 10 1 0.000042107 -0.000052220 -0.000010168 11 6 -0.000249806 -0.000114676 -0.000074835 12 1 0.000154222 0.000083996 0.000098002 13 1 0.000067973 0.000003585 0.000028969 14 6 0.000043245 0.000052761 0.000041919 15 1 -0.000018208 -0.000042862 0.000035293 16 1 -0.000059151 -0.000065229 -0.000059151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329667 RMS 0.000110707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000245598 RMS 0.000078376 Search for a local minimum. Step number 10 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 7 8 9 10 DE= -1.07D-05 DEPred=-1.54D-05 R= 6.94D-01 TightC=F SS= 1.41D+00 RLast= 4.20D-02 DXNew= 3.3941D+00 1.2587D-01 Trust test= 6.94D-01 RLast= 4.20D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00169 0.00274 0.00367 0.01360 0.01713 Eigenvalues --- 0.02681 0.02758 0.03239 0.03764 0.04200 Eigenvalues --- 0.04427 0.05375 0.05438 0.08939 0.09350 Eigenvalues --- 0.12838 0.13436 0.15320 0.15899 0.15991 Eigenvalues --- 0.16003 0.16059 0.16137 0.21173 0.21509 Eigenvalues --- 0.22281 0.24777 0.28003 0.29750 0.31262 Eigenvalues --- 0.36662 0.37189 0.37222 0.37229 0.37231 Eigenvalues --- 0.37231 0.37263 0.37312 0.37384 0.37505 Eigenvalues --- 0.53851 0.56470 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.20920854D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67710 0.24654 0.08096 -0.01035 0.00575 Iteration 1 RMS(Cart)= 0.00231536 RMS(Int)= 0.00000397 Iteration 2 RMS(Cart)= 0.00000735 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05415 0.00012 0.00017 0.00007 0.00023 2.05438 R2 2.04915 -0.00001 -0.00017 0.00020 0.00003 2.04918 R3 2.93522 -0.00009 -0.00039 0.00036 -0.00002 2.93520 R4 2.85119 -0.00022 -0.00024 -0.00045 -0.00068 2.85050 R5 2.04765 0.00003 0.00005 0.00001 0.00006 2.04771 R6 2.05359 0.00002 0.00005 0.00002 0.00007 2.05366 R7 2.85224 -0.00004 -0.00006 -0.00005 -0.00011 2.85213 R8 2.03579 -0.00003 0.00002 -0.00011 -0.00009 2.03571 R9 2.48773 0.00004 0.00022 -0.00027 -0.00005 2.48769 R10 2.03163 -0.00001 -0.00002 -0.00002 -0.00004 2.03159 R11 2.48750 -0.00001 0.00029 -0.00048 -0.00020 2.48730 R12 2.02846 0.00003 0.00001 0.00006 0.00007 2.02854 R13 2.03048 -0.00002 -0.00004 -0.00001 -0.00005 2.03043 R14 2.03119 -0.00005 -0.00005 -0.00006 -0.00011 2.03108 R15 2.02848 0.00005 0.00001 0.00009 0.00010 2.02858 A1 1.87673 -0.00003 0.00005 0.00011 0.00016 1.87689 A2 1.89631 0.00000 0.00018 -0.00032 -0.00014 1.89617 A3 1.91434 0.00016 0.00100 -0.00036 0.00065 1.91499 A4 1.90714 0.00017 0.00003 0.00087 0.00090 1.90804 A5 1.91607 -0.00004 0.00001 -0.00081 -0.00080 1.91527 A6 1.95162 -0.00025 -0.00123 0.00050 -0.00073 1.95089 A7 1.90589 0.00003 0.00002 -0.00037 -0.00035 1.90554 A8 1.89274 0.00002 0.00031 -0.00018 0.00013 1.89287 A9 1.95316 -0.00019 0.00004 -0.00054 -0.00050 1.95266 A10 1.88275 -0.00003 -0.00014 0.00023 0.00008 1.88284 A11 1.92475 0.00004 0.00031 -0.00052 -0.00021 1.92454 A12 1.90294 0.00013 -0.00055 0.00143 0.00088 1.90382 A13 2.01254 -0.00005 0.00000 -0.00026 -0.00025 2.01229 A14 2.18191 0.00006 0.00007 0.00023 0.00031 2.18221 A15 2.08871 -0.00001 -0.00007 0.00003 -0.00004 2.08867 A16 2.01707 -0.00007 -0.00042 0.00011 -0.00030 2.01677 A17 2.17322 0.00005 0.00033 -0.00014 0.00019 2.17341 A18 2.09274 0.00002 0.00011 0.00006 0.00016 2.09290 A19 2.12635 0.00004 0.00001 0.00021 0.00022 2.12657 A20 2.12555 -0.00002 -0.00001 -0.00011 -0.00012 2.12543 A21 2.03128 -0.00002 -0.00001 -0.00010 -0.00011 2.03117 A22 2.12876 -0.00003 -0.00020 0.00006 -0.00014 2.12861 A23 2.12512 0.00005 0.00016 0.00007 0.00022 2.12534 A24 2.02931 -0.00002 0.00005 -0.00013 -0.00008 2.02923 D1 -3.07055 0.00002 -0.00202 0.00261 0.00059 -3.06996 D2 1.16525 0.00002 -0.00204 0.00265 0.00061 1.16587 D3 -0.93449 -0.00003 -0.00159 0.00133 -0.00025 -0.93474 D4 1.16975 -0.00003 -0.00221 0.00218 -0.00003 1.16972 D5 -0.87763 -0.00003 -0.00222 0.00221 -0.00001 -0.87764 D6 -2.97738 -0.00008 -0.00177 0.00090 -0.00087 -2.97825 D7 -0.95517 0.00006 -0.00142 0.00227 0.00084 -0.95433 D8 -3.00256 0.00006 -0.00144 0.00231 0.00086 -3.00169 D9 1.18089 0.00001 -0.00099 0.00099 0.00000 1.18088 D10 1.08532 -0.00005 0.00072 0.00067 0.00139 1.08671 D11 -2.07509 0.00001 0.00197 0.00262 0.00458 -2.07051 D12 -3.13936 -0.00002 0.00139 0.00010 0.00150 -3.13786 D13 -0.01658 0.00004 0.00264 0.00205 0.00469 -0.01189 D14 -1.01959 0.00001 0.00062 0.00099 0.00161 -1.01798 D15 2.10319 0.00007 0.00186 0.00294 0.00480 2.10799 D16 1.08449 0.00008 0.00272 0.00247 0.00520 1.08968 D17 -2.04848 -0.00002 -0.00014 0.00235 0.00221 -2.04627 D18 -3.07344 0.00002 0.00300 0.00127 0.00426 -3.06918 D19 0.07678 -0.00007 0.00013 0.00115 0.00127 0.07805 D20 -1.00929 0.00009 0.00267 0.00210 0.00477 -1.00453 D21 2.14092 0.00000 -0.00020 0.00198 0.00178 2.14271 D22 3.13437 0.00022 0.00474 0.00011 0.00485 3.13922 D23 -0.00640 -0.00001 0.00184 -0.00159 0.00025 -0.00615 D24 0.00175 0.00012 0.00176 -0.00002 0.00174 0.00349 D25 -3.13902 -0.00011 -0.00114 -0.00171 -0.00286 3.14131 D26 0.01254 -0.00001 -0.00020 -0.00094 -0.00114 0.01140 D27 -3.12901 -0.00011 -0.00110 -0.00247 -0.00357 -3.13258 D28 3.13456 0.00006 0.00109 0.00109 0.00218 3.13674 D29 -0.00699 -0.00004 0.00019 -0.00044 -0.00025 -0.00724 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.010008 0.001800 NO RMS Displacement 0.002314 0.001200 NO Predicted change in Energy=-2.336213D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031159 0.375607 0.027778 2 1 0 -0.761835 -0.671713 0.139302 3 1 0 -0.683985 0.700286 -0.946866 4 6 0 -0.306448 1.194788 1.130635 5 1 0 -0.625000 2.228918 1.073210 6 1 0 0.762275 1.163593 0.935997 7 6 0 -0.573245 0.641307 2.509190 8 1 0 -0.222764 -0.363314 2.677620 9 6 0 -2.529580 0.527527 0.111395 10 1 0 -2.974039 0.234017 1.045251 11 6 0 -1.190110 1.287046 3.476392 12 1 0 -1.354705 0.842108 4.439327 13 1 0 -1.553199 2.289792 3.345507 14 6 0 -3.286830 0.998749 -0.856574 15 1 0 -2.876811 1.305927 -1.801418 16 1 0 -4.350224 1.095517 -0.746173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087130 0.000000 3 H 1.084379 1.751629 0.000000 4 C 1.553241 2.161931 2.168658 0.000000 5 H 2.166253 3.050339 2.533950 1.083604 0.000000 6 H 2.159211 2.515151 2.418987 1.086750 1.754501 7 C 2.537260 2.715872 3.458333 1.509284 2.141314 8 H 2.867258 2.613191 3.805374 2.197236 3.074994 9 C 1.508422 2.136324 2.134476 2.535035 2.728964 10 H 2.197744 2.556352 3.070877 2.836620 3.081947 11 C 3.570563 3.893112 4.490619 2.508375 2.642301 12 H 4.447928 4.597104 5.429646 3.488648 3.713011 13 H 3.865741 4.435822 4.659027 2.767504 2.455319 14 C 2.501687 3.187132 2.621457 3.587493 3.510373 15 H 2.760051 3.485767 2.430133 3.900776 3.766437 16 H 3.483312 4.096791 3.692938 4.459191 4.297912 6 7 8 9 10 6 H 0.000000 7 C 2.128693 0.000000 8 H 2.516942 1.077250 0.000000 9 C 3.452660 3.096710 3.563777 0.000000 10 H 3.851765 2.841270 3.254374 1.075071 0.000000 11 C 3.206345 1.316427 2.073037 3.700574 3.194013 12 H 4.105883 2.091991 2.416184 4.495584 3.809431 13 H 3.526398 2.092185 3.042220 3.810298 3.396494 14 C 4.431223 4.338165 4.871780 1.316223 2.073546 15 H 4.555946 4.932492 5.467367 2.094118 3.043348 16 H 5.382562 5.006922 5.557559 2.091119 2.417698 11 12 13 14 15 11 C 0.000000 12 H 1.073455 0.000000 13 H 1.074460 1.825275 0.000000 14 C 4.822234 5.639522 4.725437 0.000000 15 H 5.540811 6.440405 5.404699 1.074804 0.000000 16 H 5.277599 5.993893 5.098184 1.073480 1.824489 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 0.703078 0.958267 0.262477 2 1 0 0.536485 1.326513 1.271682 3 1 0 1.363088 1.659284 -0.236361 4 6 0 -0.659480 0.916343 -0.481992 5 1 0 -0.515185 0.482456 -1.464397 6 1 0 -1.009817 1.936318 -0.615929 7 6 0 -1.696895 0.135344 0.287260 8 1 0 -1.955181 0.539128 1.251995 9 6 0 1.352688 -0.401986 0.317752 10 1 0 0.773839 -1.173349 0.792841 11 6 0 -2.276212 -0.969497 -0.133094 12 1 0 -3.008029 -1.485755 0.458705 13 1 0 -2.044353 -1.401537 -1.089153 14 6 0 2.537307 -0.683850 -0.181921 15 1 0 3.141727 0.060508 -0.667524 16 1 0 2.954512 -1.671287 -0.124755 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0068763 1.9301895 1.6596887 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 217.6647689620 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= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000122 0.000083 -0.000060 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661100 A.U. after 9 cycles NFock= 9 Conv=0.50D-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 -0.000012642 0.000018118 0.000015895 2 1 0.000014236 -0.000023622 -0.000007919 3 1 0.000016419 -0.000003817 0.000020718 4 6 0.000000049 0.000030471 -0.000002280 5 1 0.000013507 0.000027112 -0.000013610 6 1 -0.000026596 -0.000003501 0.000034256 7 6 0.000047757 -0.000064092 -0.000077868 8 1 -0.000002983 -0.000010387 0.000002313 9 6 0.000054991 -0.000085374 0.000055024 10 1 0.000004823 0.000032321 0.000018190 11 6 0.000013456 0.000044218 0.000044196 12 1 -0.000011525 0.000000250 -0.000006851 13 1 -0.000024088 -0.000002913 -0.000000455 14 6 -0.000083379 -0.000019757 -0.000085115 15 1 -0.000003450 0.000026587 0.000005643 16 1 -0.000000576 0.000034386 -0.000002136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085374 RMS 0.000033820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000125057 RMS 0.000023510 Search for a local minimum. Step number 11 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 7 8 9 10 11 DE= -2.07D-06 DEPred=-2.34D-06 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 3.3941D+00 4.3659D-02 Trust test= 8.84D-01 RLast= 1.46D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00169 0.00254 0.00365 0.01435 0.01711 Eigenvalues --- 0.02683 0.02802 0.03342 0.03920 0.04349 Eigenvalues --- 0.04641 0.05374 0.05478 0.09053 0.09352 Eigenvalues --- 0.13151 0.13232 0.15295 0.15908 0.15986 Eigenvalues --- 0.15998 0.16033 0.16131 0.21044 0.21395 Eigenvalues --- 0.22398 0.24213 0.27922 0.30007 0.31207 Eigenvalues --- 0.36663 0.37158 0.37202 0.37224 0.37229 Eigenvalues --- 0.37231 0.37232 0.37266 0.37415 0.37612 Eigenvalues --- 0.53836 0.58109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.08538163D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.74920 0.16844 0.06575 0.02022 -0.00361 Iteration 1 RMS(Cart)= 0.00091779 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05438 0.00003 -0.00002 0.00007 0.00006 2.05444 R2 2.04918 -0.00001 -0.00005 0.00001 -0.00004 2.04914 R3 2.93520 0.00000 -0.00008 0.00008 0.00000 2.93520 R4 2.85050 0.00003 0.00011 -0.00006 0.00005 2.85055 R5 2.04771 0.00002 0.00000 0.00005 0.00005 2.04776 R6 2.05366 -0.00003 -0.00001 -0.00007 -0.00007 2.05359 R7 2.85213 -0.00003 0.00000 -0.00007 -0.00007 2.85206 R8 2.03571 0.00001 0.00003 -0.00002 0.00001 2.03572 R9 2.48769 0.00006 0.00007 0.00002 0.00009 2.48778 R10 2.03159 0.00000 0.00000 0.00000 0.00000 2.03159 R11 2.48730 0.00013 0.00013 0.00005 0.00018 2.48748 R12 2.02854 0.00000 -0.00002 0.00001 -0.00001 2.02853 R13 2.03043 0.00001 0.00000 0.00000 0.00001 2.03044 R14 2.03108 0.00000 0.00001 -0.00002 -0.00001 2.03108 R15 2.02858 0.00000 -0.00002 0.00003 0.00001 2.02859 A1 1.87689 -0.00001 0.00000 -0.00003 -0.00003 1.87686 A2 1.89617 0.00000 0.00008 -0.00009 -0.00001 1.89616 A3 1.91499 0.00001 0.00011 0.00000 0.00011 1.91510 A4 1.90804 -0.00001 -0.00025 0.00021 -0.00004 1.90800 A5 1.91527 0.00002 0.00020 -0.00011 0.00009 1.91537 A6 1.95089 -0.00002 -0.00013 0.00001 -0.00012 1.95077 A7 1.90554 0.00001 0.00010 0.00002 0.00012 1.90566 A8 1.89287 0.00003 0.00002 0.00008 0.00010 1.89297 A9 1.95266 -0.00005 0.00012 -0.00037 -0.00025 1.95241 A10 1.88284 -0.00001 -0.00002 0.00003 0.00000 1.88284 A11 1.92454 0.00003 0.00016 0.00010 0.00026 1.92480 A12 1.90382 -0.00001 -0.00038 0.00015 -0.00023 1.90359 A13 2.01229 0.00001 0.00006 0.00000 0.00006 2.01235 A14 2.18221 -0.00002 -0.00007 -0.00002 -0.00008 2.18213 A15 2.08867 0.00001 0.00001 0.00001 0.00002 2.08869 A16 2.01677 -0.00001 -0.00003 -0.00003 -0.00006 2.01671 A17 2.17341 0.00002 0.00002 0.00004 0.00006 2.17347 A18 2.09290 -0.00001 0.00000 -0.00002 -0.00002 2.09288 A19 2.12657 0.00000 -0.00006 0.00005 -0.00001 2.12657 A20 2.12543 0.00001 0.00001 0.00000 0.00001 2.12544 A21 2.03117 -0.00001 0.00005 -0.00005 0.00000 2.03117 A22 2.12861 0.00000 -0.00003 0.00000 -0.00003 2.12859 A23 2.12534 0.00001 -0.00002 0.00009 0.00007 2.12541 A24 2.02923 -0.00002 0.00005 -0.00009 -0.00004 2.02919 D1 -3.06996 -0.00001 -0.00094 0.00086 -0.00008 -3.07004 D2 1.16587 -0.00002 -0.00098 0.00077 -0.00021 1.16566 D3 -0.93474 0.00001 -0.00059 0.00075 0.00016 -0.93458 D4 1.16972 0.00000 -0.00085 0.00083 -0.00002 1.16970 D5 -0.87764 -0.00001 -0.00088 0.00074 -0.00014 -0.87779 D6 -2.97825 0.00002 -0.00050 0.00072 0.00022 -2.97803 D7 -0.95433 0.00000 -0.00083 0.00081 -0.00002 -0.95435 D8 -3.00169 -0.00001 -0.00087 0.00072 -0.00015 -3.00184 D9 1.18088 0.00001 -0.00048 0.00070 0.00022 1.18110 D10 1.08671 0.00001 0.00003 0.00181 0.00183 1.08854 D11 -2.07051 -0.00001 -0.00043 0.00124 0.00081 -2.06970 D12 -3.13786 0.00002 0.00022 0.00170 0.00192 -3.13594 D13 -0.01189 0.00000 -0.00024 0.00113 0.00089 -0.01100 D14 -1.01798 0.00001 -0.00006 0.00191 0.00185 -1.01613 D15 2.10799 -0.00001 -0.00052 0.00134 0.00082 2.10881 D16 1.08968 0.00000 -0.00003 0.00083 0.00079 1.09048 D17 -2.04627 0.00000 -0.00003 0.00086 0.00082 -2.04545 D18 -3.06918 0.00000 0.00029 0.00067 0.00096 -3.06822 D19 0.07805 0.00001 0.00028 0.00070 0.00098 0.07904 D20 -1.00453 0.00000 0.00012 0.00085 0.00098 -1.00355 D21 2.14271 0.00000 0.00012 0.00088 0.00101 2.14371 D22 3.13922 -0.00001 -0.00002 -0.00007 -0.00008 3.13914 D23 -0.00615 0.00002 0.00036 -0.00001 0.00035 -0.00580 D24 0.00349 -0.00001 -0.00002 -0.00003 -0.00005 0.00344 D25 3.14131 0.00002 0.00035 0.00003 0.00038 -3.14149 D26 0.01140 -0.00001 0.00021 -0.00023 -0.00002 0.01139 D27 -3.13258 0.00004 0.00059 0.00053 0.00112 -3.13146 D28 3.13674 -0.00003 -0.00026 -0.00082 -0.00109 3.13565 D29 -0.00724 0.00001 0.00011 -0.00007 0.00005 -0.00720 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.004210 0.001800 NO RMS Displacement 0.000918 0.001200 YES Predicted change in Energy=-1.528993D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031069 0.375669 0.027859 2 1 0 -0.761803 -0.671688 0.139480 3 1 0 -0.683887 0.700199 -0.946810 4 6 0 -0.306191 1.194909 1.130564 5 1 0 -0.624533 2.229127 1.073101 6 1 0 0.762508 1.163493 0.936045 7 6 0 -0.572933 0.641206 2.509000 8 1 0 -0.221774 -0.363163 2.677554 9 6 0 -2.529473 0.527895 0.111691 10 1 0 -2.973585 0.236245 1.046295 11 6 0 -1.190591 1.286561 3.476019 12 1 0 -1.355211 0.841519 4.438896 13 1 0 -1.554667 2.288919 3.344883 14 6 0 -3.287006 0.998344 -0.856564 15 1 0 -2.877204 1.304595 -1.801798 16 1 0 -4.350240 1.096322 -0.745642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087161 0.000000 3 H 1.084359 1.751619 0.000000 4 C 1.553241 2.161947 2.168611 0.000000 5 H 2.166357 3.050445 2.534005 1.083628 0.000000 6 H 2.159255 2.515139 2.419058 1.086711 1.754492 7 C 2.537017 2.715509 3.458094 1.509246 2.141485 8 H 2.867353 2.613167 3.805299 2.197246 3.075134 9 C 1.508448 2.136452 2.134549 2.534954 2.728972 10 H 2.197731 2.557076 3.070902 2.835689 3.080639 11 C 3.570010 3.892440 4.490210 2.508331 2.642511 12 H 4.447396 4.596402 5.429225 3.488609 3.713209 13 H 3.864884 4.434912 4.658425 2.767447 2.455549 14 C 2.501836 3.187124 2.621691 3.587837 3.511010 15 H 2.760211 3.485566 2.430419 3.901395 3.767536 16 H 3.483467 4.097094 3.693173 4.459171 4.297902 6 7 8 9 10 6 H 0.000000 7 C 2.128467 0.000000 8 H 2.516414 1.077256 0.000000 9 C 3.452633 3.096446 3.564142 0.000000 10 H 3.851017 2.840181 3.254652 1.075073 0.000000 11 C 3.206432 1.316476 2.073099 3.699578 3.191518 12 H 4.105894 2.092029 2.416250 4.494659 3.807261 13 H 3.526810 2.092238 3.042281 3.808541 3.392684 14 C 4.431623 4.338290 4.872303 1.316319 2.073621 15 H 4.556664 4.932821 5.467844 2.094187 3.043402 16 H 5.382636 5.006782 5.558111 2.091249 2.417840 11 12 13 14 15 11 C 0.000000 12 H 1.073450 0.000000 13 H 1.074463 1.825271 0.000000 14 C 4.821753 5.639001 4.724272 0.000000 15 H 5.540788 6.440277 5.404287 1.074799 0.000000 16 H 5.276551 5.992876 5.096068 1.073485 1.824467 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 0.702815 0.958313 0.262528 2 1 0 0.536055 1.326343 1.271817 3 1 0 1.362811 1.659501 -0.236046 4 6 0 -0.659636 0.916524 -0.482145 5 1 0 -0.515297 0.482942 -1.464704 6 1 0 -1.010154 1.936439 -0.615760 7 6 0 -1.696932 0.135473 0.287141 8 1 0 -1.955787 0.539606 1.251585 9 6 0 1.352357 -0.402017 0.317432 10 1 0 0.772626 -1.173882 0.790629 11 6 0 -2.275529 -0.969916 -0.132919 12 1 0 -3.007264 -1.486292 0.458870 13 1 0 -2.042830 -1.402491 -1.088534 14 6 0 2.537476 -0.683669 -0.181430 15 1 0 3.142350 0.060971 -0.666025 16 1 0 2.954182 -1.671391 -0.125477 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0059449 1.9306154 1.6598350 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 217.6684204960 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 0.000032 -0.000053 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661214 A.U. after 8 cycles NFock= 8 Conv=0.48D-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 -0.000012638 -0.000006396 -0.000005424 2 1 0.000003615 -0.000003207 -0.000004201 3 1 0.000006347 -0.000006205 -0.000000550 4 6 -0.000004684 -0.000005439 0.000000799 5 1 0.000004989 0.000001045 0.000001860 6 1 -0.000003934 0.000004072 0.000001029 7 6 0.000007624 0.000011464 0.000007939 8 1 -0.000000424 0.000000056 -0.000001070 9 6 -0.000007423 0.000026161 -0.000009350 10 1 -0.000000740 -0.000011039 -0.000002524 11 6 0.000011131 -0.000006823 0.000000597 12 1 -0.000008129 0.000000193 -0.000001486 13 1 -0.000001280 0.000002474 0.000003724 14 6 0.000008402 0.000007306 0.000023253 15 1 -0.000003972 -0.000005970 -0.000009248 16 1 0.000001113 -0.000007695 -0.000005348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026161 RMS 0.000007673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000015694 RMS 0.000004995 Search for a local minimum. Step number 12 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 7 8 9 10 11 12 DE= -1.14D-07 DEPred=-1.53D-07 R= 7.48D-01 Trust test= 7.48D-01 RLast= 4.58D-03 DXMaxT set to 2.02D+00 ITU= 0 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00169 0.00250 0.00369 0.01560 0.01713 Eigenvalues --- 0.02683 0.03000 0.03604 0.04050 0.04288 Eigenvalues --- 0.04687 0.05386 0.05458 0.08974 0.09329 Eigenvalues --- 0.13054 0.13318 0.15181 0.15906 0.15990 Eigenvalues --- 0.16005 0.16081 0.16130 0.20861 0.21363 Eigenvalues --- 0.22557 0.24453 0.27932 0.30066 0.31516 Eigenvalues --- 0.36653 0.37035 0.37193 0.37222 0.37229 Eigenvalues --- 0.37231 0.37262 0.37290 0.37413 0.37545 Eigenvalues --- 0.53816 0.58963 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.23854262D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.82570 0.15423 0.01769 0.00243 -0.00005 Iteration 1 RMS(Cart)= 0.00025561 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05444 0.00000 -0.00001 0.00003 0.00001 2.05445 R2 2.04914 0.00000 0.00000 -0.00001 0.00000 2.04914 R3 2.93520 0.00002 0.00000 0.00004 0.00004 2.93524 R4 2.85055 0.00000 0.00001 0.00000 0.00001 2.85056 R5 2.04776 0.00000 -0.00001 0.00001 0.00000 2.04776 R6 2.05359 0.00000 0.00001 -0.00003 -0.00002 2.05357 R7 2.85206 0.00000 0.00001 -0.00001 0.00000 2.85207 R8 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R9 2.48778 0.00000 -0.00001 0.00002 0.00001 2.48779 R10 2.03159 0.00000 0.00000 0.00001 0.00001 2.03160 R11 2.48748 -0.00001 -0.00002 0.00003 0.00000 2.48748 R12 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R13 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 R14 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 R15 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 A1 1.87686 0.00000 0.00000 -0.00007 -0.00007 1.87679 A2 1.89616 0.00000 0.00001 -0.00001 0.00000 1.89615 A3 1.91510 0.00000 -0.00003 0.00004 0.00001 1.91511 A4 1.90800 0.00000 -0.00002 0.00001 -0.00001 1.90799 A5 1.91537 0.00000 0.00000 0.00004 0.00004 1.91541 A6 1.95077 0.00001 0.00003 -0.00001 0.00002 1.95079 A7 1.90566 0.00000 -0.00001 0.00006 0.00005 1.90571 A8 1.89297 0.00000 -0.00002 0.00001 -0.00001 1.89295 A9 1.95241 0.00001 0.00005 -0.00003 0.00002 1.95244 A10 1.88284 0.00000 0.00000 -0.00005 -0.00005 1.88279 A11 1.92480 0.00000 -0.00004 0.00006 0.00002 1.92482 A12 1.90359 0.00000 0.00002 -0.00005 -0.00004 1.90356 A13 2.01235 -0.00001 0.00000 -0.00002 -0.00002 2.01233 A14 2.18213 0.00001 0.00001 0.00003 0.00003 2.18216 A15 2.08869 0.00000 0.00000 -0.00001 -0.00001 2.08868 A16 2.01671 0.00000 0.00002 -0.00004 -0.00002 2.01669 A17 2.17347 0.00001 -0.00001 0.00005 0.00004 2.17351 A18 2.09288 0.00000 0.00000 -0.00001 -0.00001 2.09287 A19 2.12657 0.00000 0.00000 0.00002 0.00001 2.12658 A20 2.12544 0.00000 0.00000 0.00002 0.00002 2.12547 A21 2.03117 0.00000 0.00000 -0.00004 -0.00003 2.03113 A22 2.12859 0.00001 0.00001 0.00003 0.00003 2.12862 A23 2.12541 0.00000 -0.00002 0.00002 0.00000 2.12541 A24 2.02919 0.00000 0.00001 -0.00005 -0.00004 2.02915 D1 -3.07004 0.00000 0.00001 0.00017 0.00018 -3.06986 D2 1.16566 0.00000 0.00003 0.00019 0.00022 1.16588 D3 -0.93458 0.00000 -0.00001 0.00027 0.00026 -0.93432 D4 1.16970 0.00000 0.00002 0.00025 0.00027 1.16997 D5 -0.87779 0.00000 0.00004 0.00027 0.00031 -0.87748 D6 -2.97803 0.00001 0.00000 0.00035 0.00035 -2.97768 D7 -0.95435 0.00000 0.00000 0.00021 0.00021 -0.95414 D8 -3.00184 0.00000 0.00002 0.00022 0.00025 -3.00160 D9 1.18110 0.00000 -0.00002 0.00030 0.00029 1.18139 D10 1.08854 0.00000 -0.00036 0.00026 -0.00009 1.08845 D11 -2.06970 0.00001 -0.00024 0.00053 0.00029 -2.06941 D12 -3.13594 -0.00001 -0.00037 0.00023 -0.00015 -3.13608 D13 -0.01100 0.00000 -0.00025 0.00049 0.00024 -0.01076 D14 -1.01613 0.00000 -0.00037 0.00026 -0.00011 -1.01625 D15 2.10881 0.00000 -0.00025 0.00052 0.00027 2.10908 D16 1.09048 0.00000 -0.00020 0.00005 -0.00015 1.09032 D17 -2.04545 0.00000 -0.00018 0.00014 -0.00004 -2.04548 D18 -3.06822 0.00000 -0.00021 0.00015 -0.00006 -3.06828 D19 0.07904 0.00000 -0.00019 0.00025 0.00006 0.07910 D20 -1.00355 0.00000 -0.00022 0.00009 -0.00013 -1.00368 D21 2.14371 0.00000 -0.00020 0.00019 -0.00001 2.14370 D22 3.13914 -0.00001 -0.00004 -0.00019 -0.00023 3.13891 D23 -0.00580 0.00000 -0.00005 0.00006 0.00000 -0.00579 D24 0.00344 -0.00001 -0.00002 -0.00009 -0.00011 0.00333 D25 -3.14149 0.00000 -0.00003 0.00016 0.00013 -3.14137 D26 0.01139 0.00000 0.00003 -0.00004 -0.00001 0.01137 D27 -3.13146 -0.00001 -0.00013 -0.00024 -0.00037 -3.13182 D28 3.13565 0.00001 0.00015 0.00023 0.00039 3.13603 D29 -0.00720 0.00000 0.00000 0.00004 0.00004 -0.00716 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000754 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-1.229835D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0844 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5532 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5084 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0867 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5092 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3165 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0751 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3163 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0735 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0745 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5363 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6417 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.7273 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.3203 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.7423 -DE/DX = 0.0 ! ! A6 A(4,1,9) 111.771 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.1863 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.4591 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.865 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.8788 -DE/DX = 0.0 ! ! A11 A(5,4,7) 110.2829 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.0678 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.2991 -DE/DX = 0.0 ! ! A14 A(4,7,11) 125.0269 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.6733 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.5492 -DE/DX = 0.0 ! ! A17 A(1,9,14) 124.5308 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.9132 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.8434 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.779 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3773 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.9592 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.7768 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.264 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -175.9003 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 66.7871 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -53.5477 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 67.0191 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -50.2935 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -170.6283 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -54.6804 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -171.9929 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 67.6723 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 62.3688 -DE/DX = 0.0 ! ! D11 D(2,1,9,14) -118.5851 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -179.6761 -DE/DX = 0.0 ! ! D13 D(3,1,9,14) -0.63 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -58.2202 -DE/DX = 0.0 ! ! D15 D(4,1,9,14) 120.8259 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 62.4798 -DE/DX = 0.0 ! ! D17 D(1,4,7,11) -117.1955 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -175.7961 -DE/DX = 0.0 ! ! D19 D(5,4,7,11) 4.5285 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -57.499 -DE/DX = 0.0 ! ! D21 D(6,4,7,11) 122.8256 -DE/DX = 0.0 ! ! D22 D(4,7,11,12) 179.8593 -DE/DX = 0.0 ! ! D23 D(4,7,11,13) -0.3322 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) 0.1971 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) -179.9944 -DE/DX = 0.0 ! ! D26 D(1,9,14,15) 0.6523 -DE/DX = 0.0 ! ! D27 D(1,9,14,16) -179.4194 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 179.6594 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -0.4123 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031069 0.375669 0.027859 2 1 0 -0.761803 -0.671688 0.139480 3 1 0 -0.683887 0.700199 -0.946810 4 6 0 -0.306191 1.194909 1.130564 5 1 0 -0.624533 2.229127 1.073101 6 1 0 0.762508 1.163493 0.936045 7 6 0 -0.572933 0.641206 2.509000 8 1 0 -0.221774 -0.363163 2.677554 9 6 0 -2.529473 0.527895 0.111691 10 1 0 -2.973585 0.236245 1.046295 11 6 0 -1.190591 1.286561 3.476019 12 1 0 -1.355211 0.841519 4.438896 13 1 0 -1.554667 2.288919 3.344883 14 6 0 -3.287006 0.998344 -0.856564 15 1 0 -2.877204 1.304595 -1.801798 16 1 0 -4.350240 1.096322 -0.745642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087161 0.000000 3 H 1.084359 1.751619 0.000000 4 C 1.553241 2.161947 2.168611 0.000000 5 H 2.166357 3.050445 2.534005 1.083628 0.000000 6 H 2.159255 2.515139 2.419058 1.086711 1.754492 7 C 2.537017 2.715509 3.458094 1.509246 2.141485 8 H 2.867353 2.613167 3.805299 2.197246 3.075134 9 C 1.508448 2.136452 2.134549 2.534954 2.728972 10 H 2.197731 2.557076 3.070902 2.835689 3.080639 11 C 3.570010 3.892440 4.490210 2.508331 2.642511 12 H 4.447396 4.596402 5.429225 3.488609 3.713209 13 H 3.864884 4.434912 4.658425 2.767447 2.455549 14 C 2.501836 3.187124 2.621691 3.587837 3.511010 15 H 2.760211 3.485566 2.430419 3.901395 3.767536 16 H 3.483467 4.097094 3.693173 4.459171 4.297902 6 7 8 9 10 6 H 0.000000 7 C 2.128467 0.000000 8 H 2.516414 1.077256 0.000000 9 C 3.452633 3.096446 3.564142 0.000000 10 H 3.851017 2.840181 3.254652 1.075073 0.000000 11 C 3.206432 1.316476 2.073099 3.699578 3.191518 12 H 4.105894 2.092029 2.416250 4.494659 3.807261 13 H 3.526810 2.092238 3.042281 3.808541 3.392684 14 C 4.431623 4.338290 4.872303 1.316319 2.073621 15 H 4.556664 4.932821 5.467844 2.094187 3.043402 16 H 5.382636 5.006782 5.558111 2.091249 2.417840 11 12 13 14 15 11 C 0.000000 12 H 1.073450 0.000000 13 H 1.074463 1.825271 0.000000 14 C 4.821753 5.639001 4.724272 0.000000 15 H 5.540788 6.440277 5.404287 1.074799 0.000000 16 H 5.276551 5.992876 5.096068 1.073485 1.824467 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 0.702815 0.958313 0.262528 2 1 0 0.536055 1.326343 1.271817 3 1 0 1.362811 1.659501 -0.236046 4 6 0 -0.659636 0.916524 -0.482145 5 1 0 -0.515297 0.482942 -1.464704 6 1 0 -1.010154 1.936439 -0.615760 7 6 0 -1.696932 0.135473 0.287141 8 1 0 -1.955787 0.539606 1.251585 9 6 0 1.352357 -0.402017 0.317432 10 1 0 0.772626 -1.173882 0.790629 11 6 0 -2.275529 -0.969916 -0.132919 12 1 0 -3.007264 -1.486292 0.458870 13 1 0 -2.042830 -1.402491 -1.088534 14 6 0 2.537476 -0.683669 -0.181430 15 1 0 3.142350 0.060971 -0.666025 16 1 0 2.954182 -1.671391 -0.125477 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0059449 1.9306154 1.6598350 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54805 -0.52246 -0.50762 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36989 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19628 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33292 0.35810 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38940 0.43552 0.50522 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86676 0.87432 0.94276 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01304 1.02701 1.04079 Alpha virt. eigenvalues -- 1.08681 1.10364 1.11573 1.11995 1.14074 Alpha virt. eigenvalues -- 1.17226 1.19478 1.29575 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38376 1.40007 1.40321 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53731 1.59664 1.63883 1.66023 Alpha virt. eigenvalues -- 1.73925 1.77062 2.01318 2.08164 2.33007 Alpha virt. eigenvalues -- 2.48422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462636 0.383745 0.393966 0.248851 -0.041351 -0.044836 2 H 0.383745 0.514258 -0.023279 -0.048718 0.003158 -0.000458 3 H 0.393966 -0.023279 0.491671 -0.037510 -0.000746 -0.002191 4 C 0.248851 -0.048718 -0.037510 5.455956 0.388733 0.386855 5 H -0.041351 0.003158 -0.000746 0.388733 0.489418 -0.021916 6 H -0.044836 -0.000458 -0.002191 0.386855 -0.021916 0.503818 7 C -0.091486 -0.001453 0.003526 0.270165 -0.048855 -0.048690 8 H 0.000039 0.001977 -0.000037 -0.040626 0.002209 -0.000655 9 C 0.265667 -0.048370 -0.050613 -0.090478 -0.000312 0.004086 10 H -0.039527 -0.000048 0.002173 -0.001726 0.000339 0.000020 11 C 0.000615 0.000180 -0.000048 -0.078910 0.001849 0.001061 12 H -0.000071 0.000000 0.000001 0.002579 0.000054 -0.000063 13 H 0.000001 0.000006 0.000000 -0.001786 0.002248 0.000055 14 C -0.080370 0.000667 0.001972 0.000540 0.000864 -0.000026 15 H -0.001840 0.000083 0.002397 0.000013 0.000046 -0.000001 16 H 0.002671 -0.000066 0.000058 -0.000070 -0.000011 0.000001 7 8 9 10 11 12 1 C -0.091486 0.000039 0.265667 -0.039527 0.000615 -0.000071 2 H -0.001453 0.001977 -0.048370 -0.000048 0.000180 0.000000 3 H 0.003526 -0.000037 -0.050613 0.002173 -0.000048 0.000001 4 C 0.270165 -0.040626 -0.090478 -0.001726 -0.078910 0.002579 5 H -0.048855 0.002209 -0.000312 0.000339 0.001849 0.000054 6 H -0.048690 -0.000655 0.004086 0.000020 0.001061 -0.000063 7 C 5.288927 0.397757 -0.000177 0.004261 0.541967 -0.051579 8 H 0.397757 0.460395 0.000154 0.000078 -0.041055 -0.002096 9 C -0.000177 0.000154 5.290743 0.394984 0.000109 0.000002 10 H 0.004261 0.000078 0.394984 0.441865 0.001675 0.000035 11 C 0.541967 -0.041055 0.000109 0.001675 5.195659 0.395994 12 H -0.051579 -0.002096 0.000002 0.000035 0.395994 0.466343 13 H -0.054381 0.002299 0.000067 0.000050 0.399411 -0.021367 14 C 0.000198 0.000000 0.544560 -0.038968 0.000054 0.000000 15 H -0.000001 0.000000 -0.054823 0.002189 0.000000 0.000000 16 H 0.000001 0.000000 -0.051772 -0.001940 0.000000 0.000000 13 14 15 16 1 C 0.000001 -0.080370 -0.001840 0.002671 2 H 0.000006 0.000667 0.000083 -0.000066 3 H 0.000000 0.001972 0.002397 0.000058 4 C -0.001786 0.000540 0.000013 -0.000070 5 H 0.002248 0.000864 0.000046 -0.000011 6 H 0.000055 -0.000026 -0.000001 0.000001 7 C -0.054381 0.000198 -0.000001 0.000001 8 H 0.002299 0.000000 0.000000 0.000000 9 C 0.000067 0.544560 -0.054823 -0.051772 10 H 0.000050 -0.038968 0.002189 -0.001940 11 C 0.399411 0.000054 0.000000 0.000000 12 H -0.021367 0.000000 0.000000 0.000000 13 H 0.464947 0.000004 0.000000 0.000000 14 C 0.000004 5.195744 0.399799 0.396777 15 H 0.000000 0.399799 0.472546 -0.021970 16 H 0.000000 0.396777 -0.021970 0.467841 Mulliken charges: 1 1 C -0.458709 2 H 0.218318 3 H 0.218662 4 C -0.453867 5 H 0.224274 6 H 0.222941 7 C -0.210180 8 H 0.219562 9 C -0.203826 10 H 0.234542 11 C -0.418561 12 H 0.210167 13 H 0.208449 14 C -0.421815 15 H 0.201564 16 H 0.208480 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021729 4 C -0.006652 7 C 0.009382 9 C 0.030715 11 C 0.000055 14 C -0.011772 Electronic spatial extent (au): = 771.9475 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1591 Y= 0.2968 Z= 0.0513 Tot= 0.3407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0506 YY= -37.4375 ZZ= -39.2183 XY= 0.8890 XZ= -2.1030 YZ= 0.1635 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1484 YY= 1.4646 ZZ= -0.3162 XY= 0.8890 XZ= -2.1030 YZ= 0.1635 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7401 YYY= -0.4745 ZZZ= 0.0842 XYY= 0.1293 XXY= -4.9244 XXZ= -1.0550 XZZ= -4.0028 YZZ= 0.8151 YYZ= -0.1330 XYZ= -1.8089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.6902 YYYY= -212.9369 ZZZZ= -90.0145 XXXY= 11.2126 XXXZ= -30.3016 YYYX= -2.8088 YYYZ= -1.4209 ZZZX= -2.5835 ZZZY= 2.9701 XXYY= -148.5078 XXZZ= -145.8416 YYZZ= -50.9673 XXYZ= -1.2981 YYXZ= 0.0198 ZZXY= 3.3516 N-N= 2.176684204960D+02 E-N=-9.735536941711D+02 KE= 2.312810770359D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RHF|3-21G|C6H10|SH2313|12-Oct-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-1.0310685986,0.3756694781,0.0278594736|H,-0.761803 031,-0.6716876028,0.1394795385|H,-0.6838871099,0.7001993406,-0.9468100 873|C,-0.3061906439,1.1949089157,1.1305636069|H,-0.6245334369,2.229126 5505,1.0731008838|H,0.762507539,1.1634927644,0.9360450951|C,-0.5729333 606,0.6412063949,2.5089996665|H,-0.2217738907,-0.3631626077,2.67755380 09|C,-2.5294727549,0.5278954401,0.1116909716|H,-2.9735850278,0.2362449 584,1.0462953311|C,-1.190590676,1.2865613714,3.476018701|H,-1.35521063 37,0.8415191286,4.4388964743|H,-1.5546673523,2.2889194987,3.3448832539 |C,-3.2870058381,0.9983440641,-0.8565642595|H,-2.8772036648,1.30459485 39,-1.8017977974|H,-4.3502399798,1.0963224111,-0.7456419831||Version=E M64W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=4.784e-009|RMSF=7.673e- 006|Dipole=0.1287701,-0.0370967,0.0022041|Quadrupole=-0.1765232,-0.318 9351,0.4954583,-1.0606537,-1.1940282,-1.0684178|PG=C01 [X(C6H10)]||@ THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 14:11:04 2015.