Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4432. 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 21-Oct-2013 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\REACT_ANTI(2)(6-31G( d)).chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-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 -0.54393 -0.16972 -0.52756 C 0.54393 0.16972 0.52756 H 0.20996 -0.19795 1.49274 H -0.20996 0.19795 -1.49274 H -0.64938 -1.24672 -0.60285 H 0.64938 1.24672 0.60285 C -1.8702 0.45415 -0.16912 H -1.8903 1.53089 -0.16553 C -2.95627 -0.21891 0.14665 H -2.97501 -1.29337 0.15391 H -3.87292 0.27466 0.40796 C 1.8702 -0.45415 0.16912 H 1.8903 -1.53089 0.16553 H 2.97501 1.29337 -0.15391 H 3.87292 -0.27466 -0.40796 C 2.95627 0.21891 -0.14665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.553 estimate D2E/DX2 ! ! R2 R(1,4) 1.0855 estimate D2E/DX2 ! ! R3 R(1,5) 1.0848 estimate D2E/DX2 ! ! R4 R(1,7) 1.5089 estimate D2E/DX2 ! ! R5 R(2,3) 1.0855 estimate D2E/DX2 ! ! R6 R(2,6) 1.0848 estimate D2E/DX2 ! ! R7 R(2,12) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.0769 estimate D2E/DX2 ! ! R9 R(7,9) 1.3162 estimate D2E/DX2 ! ! R10 R(9,10) 1.0747 estimate D2E/DX2 ! ! R11 R(9,11) 1.0734 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,16) 1.3162 estimate D2E/DX2 ! ! R14 R(14,16) 1.0747 estimate D2E/DX2 ! ! R15 R(15,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,4) 108.3335 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4054 estimate D2E/DX2 ! ! A3 A(2,1,7) 111.342 estimate D2E/DX2 ! ! A4 A(4,1,5) 107.7274 estimate D2E/DX2 ! ! A5 A(4,1,7) 109.9749 estimate D2E/DX2 ! ! A6 A(5,1,7) 109.9714 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.3335 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4054 estimate D2E/DX2 ! ! A9 A(1,2,12) 111.342 estimate D2E/DX2 ! ! A10 A(3,2,6) 107.7274 estimate D2E/DX2 ! ! A11 A(3,2,12) 109.9749 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.9714 estimate D2E/DX2 ! ! A13 A(1,7,8) 115.5053 estimate D2E/DX2 ! ! A14 A(1,7,9) 124.8111 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6757 estimate D2E/DX2 ! ! A16 A(7,9,10) 121.8236 estimate D2E/DX2 ! ! A17 A(7,9,11) 121.8674 estimate D2E/DX2 ! ! A18 A(10,9,11) 116.3087 estimate D2E/DX2 ! ! A19 A(2,12,13) 115.5053 estimate D2E/DX2 ! ! A20 A(2,12,16) 124.8111 estimate D2E/DX2 ! ! A21 A(13,12,16) 119.6757 estimate D2E/DX2 ! ! A22 A(12,16,14) 121.8236 estimate D2E/DX2 ! ! A23 A(12,16,15) 121.8674 estimate D2E/DX2 ! ! A24 A(14,16,15) 116.3087 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 62.818 estimate D2E/DX2 ! ! D3 D(4,1,2,12) -58.9461 estimate D2E/DX2 ! ! D4 D(5,1,2,3) -62.818 estimate D2E/DX2 ! ! D5 D(5,1,2,6) 180.0 estimate D2E/DX2 ! ! D6 D(5,1,2,12) 58.2359 estimate D2E/DX2 ! ! D7 D(7,1,2,3) 58.9461 estimate D2E/DX2 ! ! D8 D(7,1,2,6) -58.2359 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 64.31 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -114.6563 estimate D2E/DX2 ! ! D12 D(4,1,7,8) -55.7787 estimate D2E/DX2 ! ! D13 D(4,1,7,9) 125.255 estimate D2E/DX2 ! ! D14 D(5,1,7,8) -174.2551 estimate D2E/DX2 ! ! D15 D(5,1,7,9) 6.7786 estimate D2E/DX2 ! ! D16 D(1,2,12,13) -64.31 estimate D2E/DX2 ! ! D17 D(1,2,12,16) 114.6563 estimate D2E/DX2 ! ! D18 D(3,2,12,13) 55.7787 estimate D2E/DX2 ! ! D19 D(3,2,12,16) -125.255 estimate D2E/DX2 ! ! D20 D(6,2,12,13) 174.2551 estimate D2E/DX2 ! ! D21 D(6,2,12,16) -6.7786 estimate D2E/DX2 ! ! D22 D(1,7,9,10) -1.0975 estimate D2E/DX2 ! ! D23 D(1,7,9,11) 179.1079 estimate D2E/DX2 ! ! D24 D(8,7,9,10) 179.9762 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 0.1817 estimate D2E/DX2 ! ! D26 D(2,12,16,14) 1.0975 estimate D2E/DX2 ! ! D27 D(2,12,16,15) -179.1079 estimate D2E/DX2 ! ! D28 D(13,12,16,14) -179.9762 estimate D2E/DX2 ! ! D29 D(13,12,16,15) -0.1817 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -0.543932 -0.169723 -0.527563 2 6 0 0.543932 0.169723 0.527563 3 1 0 0.209964 -0.197954 1.492745 4 1 0 -0.209964 0.197954 -1.492745 5 1 0 -0.649384 -1.246717 -0.602852 6 1 0 0.649384 1.246717 0.602852 7 6 0 -1.870202 0.454152 -0.169120 8 1 0 -1.890303 1.530895 -0.165533 9 6 0 -2.956269 -0.218906 0.146651 10 1 0 -2.975012 -1.293372 0.153909 11 1 0 -3.872922 0.274662 0.407955 12 6 0 1.870202 -0.454152 0.169120 13 1 0 1.890303 -1.530895 0.165533 14 1 0 2.975012 1.293372 -0.153909 15 1 0 3.872922 -0.274662 -0.407955 16 6 0 2.956269 0.218906 -0.146651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553049 0.000000 3 H 2.156571 1.085494 0.000000 4 H 1.085494 2.156571 3.040762 0.000000 5 H 1.084760 2.169825 2.495978 1.752733 0.000000 6 H 2.169825 1.084760 1.752733 2.495978 3.059041 7 C 1.508872 2.528697 2.741191 2.138694 2.138101 8 H 2.199064 2.873790 3.185895 2.522253 3.073476 9 C 2.505265 3.542250 3.440558 3.225458 2.634363 10 H 2.763538 3.829260 3.624430 3.546972 2.446101 11 H 3.486380 4.419719 4.250893 4.127445 3.705067 12 C 2.528697 1.508872 2.138694 2.741191 2.751802 13 H 2.873790 2.199064 2.522253 3.185895 2.668554 14 H 3.829260 2.763538 3.546972 3.624430 4.448578 15 H 4.419719 3.486380 4.127445 4.250893 4.629700 16 C 3.542250 2.505265 3.225458 3.440558 3.918788 6 7 8 9 10 6 H 0.000000 7 C 2.751802 0.000000 8 H 2.668554 1.076937 0.000000 9 C 3.918788 1.316153 2.072570 0.000000 10 H 4.448578 2.092557 3.042223 1.074654 0.000000 11 H 4.629700 2.091918 2.416152 1.073379 1.824695 12 C 2.138101 3.863941 4.265419 4.832253 4.917379 13 H 3.073476 4.265419 4.876181 5.021049 4.871123 14 H 2.446101 4.917379 4.871123 6.128410 6.495289 15 H 3.705067 5.794108 6.044300 6.851901 6.946054 16 C 2.634363 4.832253 5.021049 5.935976 6.128410 11 12 13 14 15 11 H 0.000000 12 C 5.794108 0.000000 13 H 6.044300 1.076937 0.000000 14 H 6.946054 2.092557 3.042223 0.000000 15 H 7.808045 2.091918 2.416152 1.824695 0.000000 16 C 6.851901 1.316153 2.072570 1.074654 1.073379 16 16 C 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543932 -0.169723 -0.527563 2 6 0 0.543932 0.169723 0.527563 3 1 0 0.209964 -0.197954 1.492745 4 1 0 -0.209964 0.197954 -1.492745 5 1 0 -0.649384 -1.246717 -0.602852 6 1 0 0.649384 1.246717 0.602852 7 6 0 -1.870202 0.454152 -0.169120 8 1 0 -1.890303 1.530895 -0.165533 9 6 0 -2.956269 -0.218906 0.146651 10 1 0 -2.975012 -1.293372 0.153909 11 1 0 -3.872922 0.274662 0.407955 12 6 0 1.870202 -0.454152 0.169120 13 1 0 1.890303 -1.530895 0.165533 14 1 0 2.975012 1.293372 -0.153909 15 1 0 3.872922 -0.274662 -0.407955 16 6 0 2.956269 0.218906 -0.146651 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9028751 1.3638721 1.3466657 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0934852439 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.43D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609545439 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18343 -10.18325 -10.18231 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81015 -0.77125 -0.71178 -0.63160 Alpha occ. eigenvalues -- -0.55832 -0.54966 -0.47883 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40157 -0.38034 -0.35149 -0.34133 Alpha occ. eigenvalues -- -0.32616 -0.26175 -0.24777 Alpha virt. eigenvalues -- 0.02331 0.03338 0.11078 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15611 0.16315 0.19169 0.19233 Alpha virt. eigenvalues -- 0.19683 0.20899 0.24091 0.29672 0.31579 Alpha virt. eigenvalues -- 0.37757 0.38180 0.48662 0.50988 0.53038 Alpha virt. eigenvalues -- 0.53213 0.54910 0.58115 0.60412 0.60611 Alpha virt. eigenvalues -- 0.65289 0.67155 0.68470 0.69639 0.70100 Alpha virt. eigenvalues -- 0.75214 0.76898 0.79560 0.84321 0.85745 Alpha virt. eigenvalues -- 0.87448 0.88794 0.90955 0.91332 0.94482 Alpha virt. eigenvalues -- 0.94559 0.96765 0.97901 1.00198 1.11373 Alpha virt. eigenvalues -- 1.18441 1.19744 1.31247 1.32493 1.34810 Alpha virt. eigenvalues -- 1.37441 1.47136 1.49152 1.60027 1.61916 Alpha virt. eigenvalues -- 1.68262 1.71875 1.75971 1.84550 1.91065 Alpha virt. eigenvalues -- 1.92668 1.95274 2.00607 2.00717 2.02946 Alpha virt. eigenvalues -- 2.10830 2.14549 2.21390 2.25219 2.26402 Alpha virt. eigenvalues -- 2.37028 2.38055 2.43406 2.47890 2.51587 Alpha virt. eigenvalues -- 2.61153 2.64064 2.79173 2.80635 2.87306 Alpha virt. eigenvalues -- 2.94869 4.11922 4.14381 4.19006 4.33371 Alpha virt. eigenvalues -- 4.40025 4.51776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051670 0.355088 -0.043133 0.364676 0.369319 -0.038289 2 C 0.355088 5.051670 0.364676 -0.043133 -0.038289 0.369319 3 H -0.043133 0.364676 0.592095 0.006383 -0.004711 -0.035767 4 H 0.364676 -0.043133 0.006383 0.592095 -0.035767 -0.004711 5 H 0.369319 -0.038289 -0.004711 -0.035767 0.594830 0.005534 6 H -0.038289 0.369319 -0.035767 -0.004711 0.005534 0.594830 7 C 0.389223 -0.043180 0.000365 -0.031320 -0.037332 -0.002158 8 H -0.057382 -0.001889 -0.000183 -0.002381 0.005549 0.003951 9 C -0.032583 -0.002434 0.002031 0.001491 -0.007221 0.000078 10 H -0.013609 0.000233 0.000101 0.000174 0.007239 0.000025 11 H 0.005339 -0.000113 -0.000066 -0.000224 0.000047 0.000005 12 C -0.043180 0.389223 -0.031320 0.000365 -0.002158 -0.037332 13 H -0.001889 -0.057382 -0.002381 -0.000183 0.003951 0.005549 14 H 0.000233 -0.013609 0.000174 0.000101 0.000025 0.007239 15 H -0.000113 0.005339 -0.000224 -0.000066 0.000005 0.000047 16 C -0.002434 -0.032583 0.001491 0.002031 0.000078 -0.007221 7 8 9 10 11 12 1 C 0.389223 -0.057382 -0.032583 -0.013609 0.005339 -0.043180 2 C -0.043180 -0.001889 -0.002434 0.000233 -0.000113 0.389223 3 H 0.000365 -0.000183 0.002031 0.000101 -0.000066 -0.031320 4 H -0.031320 -0.002381 0.001491 0.000174 -0.000224 0.000365 5 H -0.037332 0.005549 -0.007221 0.007239 0.000047 -0.002158 6 H -0.002158 0.003951 0.000078 0.000025 0.000005 -0.037332 7 C 4.758306 0.368939 0.696100 -0.035492 -0.024938 0.004244 8 H 0.368939 0.610590 -0.049095 0.006652 -0.008987 0.000007 9 C 0.696100 -0.049095 4.993765 0.370519 0.366701 -0.000024 10 H -0.035492 0.006652 0.370519 0.575955 -0.045749 -0.000013 11 H -0.024938 -0.008987 0.366701 -0.045749 0.570548 0.000002 12 C 0.004244 0.000007 -0.000024 -0.000013 0.000002 4.758306 13 H 0.000007 0.000006 0.000001 0.000000 0.000000 0.368939 14 H -0.000013 0.000000 0.000000 0.000000 0.000000 -0.035492 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024938 16 C -0.000024 0.000001 -0.000002 0.000000 0.000000 0.696100 13 14 15 16 1 C -0.001889 0.000233 -0.000113 -0.002434 2 C -0.057382 -0.013609 0.005339 -0.032583 3 H -0.002381 0.000174 -0.000224 0.001491 4 H -0.000183 0.000101 -0.000066 0.002031 5 H 0.003951 0.000025 0.000005 0.000078 6 H 0.005549 0.007239 0.000047 -0.007221 7 C 0.000007 -0.000013 0.000002 -0.000024 8 H 0.000006 0.000000 0.000000 0.000001 9 C 0.000001 0.000000 0.000000 -0.000002 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.368939 -0.035492 -0.024938 0.696100 13 H 0.610590 0.006652 -0.008987 -0.049095 14 H 0.006652 0.575955 -0.045749 0.370519 15 H -0.008987 -0.045749 0.570548 0.366701 16 C -0.049095 0.370519 0.366701 4.993765 Mulliken charges: 1 1 C -0.302938 2 C -0.302938 3 H 0.150471 4 H 0.150471 5 H 0.138901 6 H 0.138901 7 C -0.042730 8 H 0.124222 9 C -0.339326 10 H 0.133966 11 H 0.137434 12 C -0.042730 13 H 0.124222 14 H 0.133966 15 H 0.137434 16 C -0.339326 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013566 2 C -0.013566 7 C 0.081492 9 C -0.067926 12 C 0.081492 16 C -0.067926 Electronic spatial extent (au): = 908.1833 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4339 YY= -35.6264 ZZ= -40.3331 XY= -0.1194 XZ= -1.2061 YZ= -0.2615 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3028 YY= 2.5047 ZZ= -2.2019 XY= -0.1194 XZ= -1.2061 YZ= -0.2615 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9328 YYYY= -98.7748 ZZZZ= -86.3498 XXXY= -6.2918 XXXZ= -27.8042 YYYX= 0.9461 YYYZ= -0.2281 ZZZX= 0.1108 ZZZY= -1.1430 XXYY= -182.6318 XXZZ= -209.6603 YYZZ= -33.1654 XXYZ= 1.1664 YYXZ= -0.2540 ZZXY= -0.1601 N-N= 2.130934852439D+02 E-N=-9.683874330231D+02 KE= 2.325011237251D+02 Symmetry AG KE= 1.178144295994D+02 Symmetry AU KE= 1.146866941257D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003554421 0.008534229 0.012609098 2 6 0.003554421 -0.008534229 -0.012609098 3 1 -0.002849710 -0.002114308 0.007796260 4 1 0.002849710 0.002114308 -0.007796260 5 1 -0.000981661 -0.008106848 -0.001385787 6 1 0.000981661 0.008106848 0.001385787 7 6 0.018994673 -0.001573691 -0.007184522 8 1 -0.000415227 0.010239771 0.000320870 9 6 -0.010353699 -0.004742463 0.002929014 10 1 -0.000125422 -0.010012004 -0.000016866 11 1 -0.008662843 0.004422682 0.002541533 12 6 -0.018994673 0.001573691 0.007184522 13 1 0.000415227 -0.010239771 -0.000320870 14 1 0.000125422 0.010012004 0.000016866 15 1 0.008662843 -0.004422682 -0.002541533 16 6 0.010353699 0.004742463 -0.002929014 ------------------------------------------------------------------- Cartesian Forces: Max 0.018994673 RMS 0.007205448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022389021 RMS 0.005333871 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 --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04207 Eigenvalues --- 0.04207 0.05450 0.05450 0.09090 0.09090 Eigenvalues --- 0.12674 0.12674 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21958 0.21958 Eigenvalues --- 0.22000 0.22000 0.27394 0.31464 0.31464 Eigenvalues --- 0.35339 0.35339 0.35425 0.35425 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36806 0.36806 Eigenvalues --- 0.62900 0.62900 RFO step: Lambda=-4.26961822D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02350442 RMS(Int)= 0.00008720 Iteration 2 RMS(Cart)= 0.00008967 RMS(Int)= 0.00001709 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001709 ClnCor: largest displacement from symmetrization is 2.41D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93484 0.00000 0.00000 0.00000 0.00000 2.93484 R2 2.05129 0.00852 0.00000 0.02384 0.02384 2.07512 R3 2.04990 0.00824 0.00000 0.02298 0.02298 2.07288 R4 2.85135 -0.00052 0.00000 -0.00164 -0.00164 2.84971 R5 2.05129 0.00852 0.00000 0.02384 0.02384 2.07512 R6 2.04990 0.00824 0.00000 0.02298 0.02298 2.07288 R7 2.85135 -0.00052 0.00000 -0.00164 -0.00164 2.84971 R8 2.03512 0.01025 0.00000 0.02785 0.02785 2.06297 R9 2.48717 0.02239 0.00000 0.03535 0.03535 2.52252 R10 2.03080 0.01001 0.00000 0.02700 0.02700 2.05781 R11 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R12 2.03512 0.01025 0.00000 0.02785 0.02785 2.06297 R13 2.48717 0.02239 0.00000 0.03535 0.03535 2.52252 R14 2.03080 0.01001 0.00000 0.02700 0.02700 2.05781 R15 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 A1 1.89078 -0.00106 0.00000 -0.00484 -0.00486 1.88591 A2 1.90948 -0.00025 0.00000 0.00223 0.00220 1.91169 A3 1.94328 0.00305 0.00000 0.01637 0.01634 1.95962 A4 1.88020 -0.00007 0.00000 -0.00972 -0.00974 1.87046 A5 1.91942 -0.00056 0.00000 -0.00056 -0.00057 1.91886 A6 1.91936 -0.00120 0.00000 -0.00432 -0.00438 1.91498 A7 1.89078 -0.00106 0.00000 -0.00484 -0.00486 1.88591 A8 1.90948 -0.00025 0.00000 0.00223 0.00220 1.91169 A9 1.94328 0.00305 0.00000 0.01637 0.01634 1.95962 A10 1.88020 -0.00007 0.00000 -0.00972 -0.00974 1.87046 A11 1.91942 -0.00056 0.00000 -0.00056 -0.00057 1.91886 A12 1.91936 -0.00120 0.00000 -0.00432 -0.00438 1.91498 A13 2.01595 -0.00049 0.00000 -0.00170 -0.00170 2.01425 A14 2.17836 0.00156 0.00000 0.00697 0.00697 2.18533 A15 2.08873 -0.00108 0.00000 -0.00532 -0.00532 2.08341 A16 2.12622 -0.00025 0.00000 -0.00150 -0.00150 2.12472 A17 2.12699 0.00035 0.00000 0.00214 0.00214 2.12912 A18 2.02997 -0.00010 0.00000 -0.00063 -0.00063 2.02934 A19 2.01595 -0.00049 0.00000 -0.00170 -0.00170 2.01425 A20 2.17836 0.00156 0.00000 0.00697 0.00697 2.18533 A21 2.08873 -0.00108 0.00000 -0.00532 -0.00532 2.08341 A22 2.12622 -0.00025 0.00000 -0.00150 -0.00150 2.12472 A23 2.12699 0.00035 0.00000 0.00214 0.00214 2.12912 A24 2.02997 -0.00010 0.00000 -0.00063 -0.00063 2.02934 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.09638 0.00083 0.00000 0.01314 0.01315 1.10953 D3 -1.02880 0.00051 0.00000 0.00632 0.00629 -1.02251 D4 -1.09638 -0.00083 0.00000 -0.01314 -0.01315 -1.10953 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.01641 -0.00032 0.00000 -0.00682 -0.00686 1.00955 D7 1.02880 -0.00051 0.00000 -0.00632 -0.00629 1.02251 D8 -1.01641 0.00032 0.00000 0.00682 0.00686 -1.00955 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.12242 -0.00036 0.00000 -0.01452 -0.01451 1.10792 D11 -2.00113 -0.00029 0.00000 -0.01128 -0.01127 -2.01240 D12 -0.97352 -0.00063 0.00000 -0.01866 -0.01867 -0.99219 D13 2.18611 -0.00056 0.00000 -0.01543 -0.01543 2.17068 D14 -3.04133 0.00053 0.00000 -0.00376 -0.00377 -3.04510 D15 0.11831 0.00060 0.00000 -0.00052 -0.00053 0.11777 D16 -1.12242 0.00036 0.00000 0.01452 0.01451 -1.10792 D17 2.00113 0.00029 0.00000 0.01128 0.01127 2.01240 D18 0.97352 0.00063 0.00000 0.01866 0.01867 0.99219 D19 -2.18611 0.00056 0.00000 0.01543 0.01543 -2.17068 D20 3.04133 -0.00053 0.00000 0.00376 0.00377 3.04510 D21 -0.11831 -0.00060 0.00000 0.00052 0.00053 -0.11777 D22 -0.01916 -0.00009 0.00000 -0.00322 -0.00322 -0.02238 D23 3.12602 -0.00010 0.00000 -0.00342 -0.00342 3.12261 D24 3.14118 -0.00002 0.00000 0.00009 0.00009 3.14127 D25 0.00317 -0.00003 0.00000 -0.00010 -0.00010 0.00307 D26 0.01916 0.00009 0.00000 0.00322 0.00322 0.02238 D27 -3.12602 0.00010 0.00000 0.00342 0.00342 -3.12261 D28 -3.14118 0.00002 0.00000 -0.00009 -0.00009 -3.14127 D29 -0.00317 0.00003 0.00000 0.00010 0.00010 -0.00307 Item Value Threshold Converged? Maximum Force 0.022389 0.000450 NO RMS Force 0.005334 0.000300 NO Maximum Displacement 0.078095 0.001800 NO RMS Displacement 0.023469 0.001200 NO Predicted change in Energy=-2.161831D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551237 -0.168886 -0.520198 2 6 0 0.551237 0.168886 0.520198 3 1 0 0.216295 -0.194038 1.500982 4 1 0 -0.216295 0.194038 -1.500982 5 1 0 -0.660932 -1.257535 -0.597956 6 1 0 0.660932 1.257535 0.597956 7 6 0 -1.879353 0.452488 -0.167956 8 1 0 -1.898206 1.543965 -0.159187 9 6 0 -2.986592 -0.223971 0.145547 10 1 0 -3.011124 -1.312633 0.148843 11 1 0 -3.914248 0.279296 0.408588 12 6 0 1.879353 -0.452488 0.167956 13 1 0 1.898206 -1.543965 0.159187 14 1 0 3.011124 1.312633 -0.148843 15 1 0 3.914248 -0.279296 -0.408588 16 6 0 2.986592 0.223971 -0.145547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553050 0.000000 3 H 2.162154 1.098107 0.000000 4 H 1.098107 2.162154 3.057700 0.000000 5 H 1.096921 2.180436 2.511194 1.766416 0.000000 6 H 2.180436 1.096921 1.766416 2.511194 3.082711 7 C 1.508002 2.541998 2.755919 2.146979 2.143276 8 H 2.208735 2.890013 3.201239 2.539988 3.093827 9 C 2.525312 3.579237 3.478014 3.249667 2.651367 10 H 2.794068 3.875980 3.673658 3.578135 2.466606 11 H 3.517577 4.468244 4.298692 4.162762 3.736181 12 C 2.541998 1.508002 2.146979 2.755919 2.772682 13 H 2.890013 2.208735 2.539988 3.201239 2.684118 14 H 3.875980 2.794068 3.578135 3.673658 4.504604 15 H 4.468244 3.517577 4.162762 4.298692 4.682422 16 C 3.579237 2.525312 3.249667 3.478014 3.962822 6 7 8 9 10 6 H 0.000000 7 C 2.772682 0.000000 8 H 2.684118 1.091675 0.000000 9 C 3.962822 1.334862 2.098343 0.000000 10 H 4.504604 2.120594 3.081172 1.088944 0.000000 11 H 4.682422 2.122073 2.446667 1.087664 1.848605 12 C 2.143276 3.880681 4.285183 4.871359 4.965579 13 H 3.093827 4.285183 4.904020 5.060021 4.914787 14 H 2.466606 4.965579 4.914787 6.198420 6.576329 15 H 3.736181 5.844589 6.096810 6.923273 7.024193 16 C 2.651367 4.871359 5.060021 5.997025 6.198420 11 12 13 14 15 11 H 0.000000 12 C 5.844589 0.000000 13 H 6.096810 1.091675 0.000000 14 H 7.024193 2.120594 3.081172 0.000000 15 H 7.890827 2.122073 2.446667 1.848605 0.000000 16 C 6.923273 1.334862 2.098343 1.088944 1.087664 16 16 C 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551237 -0.168886 -0.520198 2 6 0 0.551237 0.168886 0.520198 3 1 0 0.216295 -0.194038 1.500982 4 1 0 -0.216295 0.194038 -1.500982 5 1 0 -0.660932 -1.257535 -0.597956 6 1 0 0.660932 1.257535 0.597956 7 6 0 -1.879353 0.452488 -0.167956 8 1 0 -1.898206 1.543965 -0.159187 9 6 0 -2.986592 -0.223971 0.145547 10 1 0 -3.011124 -1.312633 0.148843 11 1 0 -3.914248 0.279296 0.408588 12 6 0 1.879353 -0.452488 0.167956 13 1 0 1.898206 -1.543965 0.159187 14 1 0 3.011124 1.312633 -0.148843 15 1 0 3.914248 -0.279296 -0.408588 16 6 0 2.986592 0.223971 -0.145547 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8611336 1.3409025 1.3228059 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4200818504 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.49D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\REACT_ANTI(2)(6-31G(d)).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000087 -0.000089 -0.000312 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611611610 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001017280 0.001725633 0.002993440 2 6 0.001017280 -0.001725633 -0.002993440 3 1 0.000045093 0.000280938 0.000771758 4 1 -0.000045093 -0.000280938 -0.000771758 5 1 0.000183088 -0.000446322 -0.000382342 6 1 -0.000183088 0.000446322 0.000382342 7 6 0.000942942 -0.001781372 -0.000349724 8 1 -0.000667474 -0.000003875 0.000372559 9 6 0.000550561 0.000957574 -0.000244197 10 1 0.000348239 0.000287659 -0.000045598 11 1 0.000530001 0.000032390 -0.000320886 12 6 -0.000942942 0.001781372 0.000349724 13 1 0.000667474 0.000003875 -0.000372559 14 1 -0.000348239 -0.000287659 0.000045598 15 1 -0.000530001 -0.000032390 0.000320886 16 6 -0.000550561 -0.000957574 0.000244197 ------------------------------------------------------------------- Cartesian Forces: Max 0.002993440 RMS 0.000928004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001974562 RMS 0.000582075 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.07D-03 DEPred=-2.16D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3674D-01 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00649 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04089 Eigenvalues --- 0.04090 0.05359 0.05418 0.09241 0.09252 Eigenvalues --- 0.12787 0.12803 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21837 0.21956 Eigenvalues --- 0.22001 0.22006 0.27292 0.30866 0.31464 Eigenvalues --- 0.34863 0.35339 0.35395 0.35425 0.36367 Eigenvalues --- 0.36372 0.36648 0.36699 0.36806 0.37731 Eigenvalues --- 0.62900 0.67109 RFO step: Lambda=-9.88068078D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01795. Iteration 1 RMS(Cart)= 0.00879890 RMS(Int)= 0.00003385 Iteration 2 RMS(Cart)= 0.00004621 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 ClnCor: largest displacement from symmetrization is 4.98D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93484 -0.00154 0.00000 -0.00553 -0.00553 2.92931 R2 2.07512 0.00058 -0.00043 0.00253 0.00210 2.07722 R3 2.07288 0.00045 -0.00041 0.00213 0.00171 2.07459 R4 2.84971 -0.00184 0.00003 -0.00581 -0.00578 2.84393 R5 2.07512 0.00058 -0.00043 0.00253 0.00210 2.07722 R6 2.07288 0.00045 -0.00041 0.00213 0.00171 2.07459 R7 2.84971 -0.00184 0.00003 -0.00581 -0.00578 2.84393 R8 2.06297 0.00001 -0.00050 0.00109 0.00060 2.06356 R9 2.52252 -0.00197 -0.00063 -0.00172 -0.00236 2.52017 R10 2.05781 -0.00030 -0.00048 0.00024 -0.00025 2.05756 R11 2.05539 -0.00051 -0.00048 -0.00034 -0.00082 2.05456 R12 2.06297 0.00001 -0.00050 0.00109 0.00060 2.06356 R13 2.52252 -0.00197 -0.00063 -0.00172 -0.00236 2.52017 R14 2.05781 -0.00030 -0.00048 0.00024 -0.00025 2.05756 R15 2.05539 -0.00051 -0.00048 -0.00034 -0.00082 2.05456 A1 1.88591 0.00013 0.00009 0.00120 0.00129 1.88720 A2 1.91169 -0.00008 -0.00004 0.00040 0.00035 1.91204 A3 1.95962 0.00036 -0.00029 0.00340 0.00311 1.96273 A4 1.87046 -0.00025 0.00017 -0.00547 -0.00530 1.86516 A5 1.91886 -0.00021 0.00001 -0.00113 -0.00112 1.91774 A6 1.91498 0.00002 0.00008 0.00117 0.00125 1.91623 A7 1.88591 0.00013 0.00009 0.00120 0.00129 1.88720 A8 1.91169 -0.00008 -0.00004 0.00040 0.00035 1.91204 A9 1.95962 0.00036 -0.00029 0.00340 0.00311 1.96273 A10 1.87046 -0.00025 0.00017 -0.00547 -0.00530 1.86516 A11 1.91886 -0.00021 0.00001 -0.00113 -0.00112 1.91774 A12 1.91498 0.00002 0.00008 0.00117 0.00125 1.91623 A13 2.01425 0.00077 0.00003 0.00468 0.00471 2.01896 A14 2.18533 -0.00001 -0.00012 0.00023 0.00011 2.18544 A15 2.08341 -0.00076 0.00010 -0.00485 -0.00476 2.07865 A16 2.12472 -0.00026 0.00003 -0.00164 -0.00162 2.12310 A17 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A18 2.02934 0.00044 0.00001 0.00269 0.00270 2.03203 A19 2.01425 0.00077 0.00003 0.00468 0.00471 2.01896 A20 2.18533 -0.00001 -0.00012 0.00023 0.00011 2.18544 A21 2.08341 -0.00076 0.00010 -0.00485 -0.00476 2.07865 A22 2.12472 -0.00026 0.00003 -0.00164 -0.00162 2.12310 A23 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A24 2.02934 0.00044 0.00001 0.00269 0.00270 2.03203 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.10953 0.00027 -0.00024 0.00563 0.00540 1.11493 D3 -1.02251 0.00005 -0.00011 0.00155 0.00144 -1.02107 D4 -1.10953 -0.00027 0.00024 -0.00563 -0.00540 -1.11493 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.00955 -0.00022 0.00012 -0.00408 -0.00395 1.00560 D7 1.02251 -0.00005 0.00011 -0.00155 -0.00144 1.02107 D8 -1.00955 0.00022 -0.00012 0.00408 0.00395 -1.00560 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.10792 -0.00005 0.00026 -0.01430 -0.01404 1.09388 D11 -2.01240 -0.00010 0.00020 -0.01750 -0.01730 -2.02970 D12 -0.99219 -0.00030 0.00034 -0.01729 -0.01695 -1.00914 D13 2.17068 -0.00035 0.00028 -0.02049 -0.02021 2.15047 D14 -3.04510 0.00011 0.00007 -0.01065 -0.01058 -3.05568 D15 0.11777 0.00006 0.00001 -0.01385 -0.01384 0.10393 D16 -1.10792 0.00005 -0.00026 0.01430 0.01404 -1.09388 D17 2.01240 0.00010 -0.00020 0.01750 0.01730 2.02970 D18 0.99219 0.00030 -0.00034 0.01729 0.01695 1.00914 D19 -2.17068 0.00035 -0.00028 0.02049 0.02021 -2.15047 D20 3.04510 -0.00011 -0.00007 0.01065 0.01058 3.05568 D21 -0.11777 -0.00006 -0.00001 0.01385 0.01384 -0.10393 D22 -0.02238 0.00008 0.00006 0.00303 0.00308 -0.01929 D23 3.12261 0.00017 0.00006 0.00590 0.00596 3.12856 D24 3.14127 0.00001 0.00000 -0.00039 -0.00039 3.14088 D25 0.00307 0.00010 0.00000 0.00248 0.00248 0.00555 D26 0.02238 -0.00008 -0.00006 -0.00303 -0.00308 0.01929 D27 -3.12261 -0.00017 -0.00006 -0.00590 -0.00596 -3.12856 D28 -3.14127 -0.00001 0.00000 0.00039 0.00039 -3.14088 D29 -0.00307 -0.00010 0.00000 -0.00248 -0.00248 -0.00555 Item Value Threshold Converged? Maximum Force 0.001975 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.025257 0.001800 NO RMS Displacement 0.008800 0.001200 NO Predicted change in Energy=-5.094998D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553880 -0.171267 -0.514398 2 6 0 0.553880 0.171267 0.514398 3 1 0 0.225451 -0.183646 1.501541 4 1 0 -0.225451 0.183646 -1.501541 5 1 0 -0.662776 -1.261210 -0.587824 6 1 0 0.662776 1.261210 0.587824 7 6 0 -1.878178 0.450540 -0.161631 8 1 0 -1.899097 1.542215 -0.145822 9 6 0 -2.987670 -0.223862 0.142897 10 1 0 -3.013591 -1.312362 0.139548 11 1 0 -3.914870 0.281437 0.401814 12 6 0 1.878178 -0.450540 0.161631 13 1 0 1.899097 -1.542215 0.145822 14 1 0 3.013591 1.312362 -0.139548 15 1 0 3.914870 -0.281437 -0.401814 16 6 0 2.987670 0.223862 -0.142897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550124 0.000000 3 H 2.161370 1.099218 0.000000 4 H 1.099218 2.161370 3.058875 0.000000 5 H 1.097828 2.178793 2.513073 1.764580 0.000000 6 H 2.178793 1.097828 1.764580 2.513073 3.082506 7 C 1.504943 2.539669 2.755647 2.144318 2.142179 8 H 2.209407 2.886605 3.194700 2.546523 3.095650 9 C 2.521534 3.582836 3.488793 3.240385 2.648617 10 H 2.789251 3.881819 3.690585 3.564400 2.461304 11 H 3.512924 4.471525 4.309055 4.152606 3.732996 12 C 2.539669 1.504943 2.144318 2.755647 2.770437 13 H 2.886605 2.209407 2.546523 3.194700 2.679626 14 H 3.881819 2.789251 3.564400 3.690585 4.509979 15 H 4.471525 3.512924 4.152606 4.309055 4.685018 16 C 3.582836 2.521534 3.240385 3.488793 3.966000 6 7 8 9 10 6 H 0.000000 7 C 2.770437 0.000000 8 H 2.679626 1.091990 0.000000 9 C 3.966000 1.333614 2.094607 0.000000 10 H 4.509979 2.118419 3.077685 1.088814 0.000000 11 H 4.685018 2.119948 2.439837 1.087228 1.849671 12 C 2.142179 3.876423 4.281753 4.871161 4.967156 13 H 3.095650 4.281753 4.901535 5.061478 4.918067 14 H 2.461304 4.967156 4.918067 6.201201 6.579818 15 H 3.732996 5.844047 6.098644 6.924238 7.025628 16 C 2.648617 4.871161 5.061478 5.998901 6.201201 11 12 13 14 15 11 H 0.000000 12 C 5.844047 0.000000 13 H 6.098644 1.091990 0.000000 14 H 7.025628 2.118419 3.077685 0.000000 15 H 7.890974 2.119948 2.439837 1.849671 0.000000 16 C 6.924238 1.333614 2.094607 1.088814 1.087228 16 16 C 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553880 -0.171267 -0.514398 2 6 0 0.553880 0.171267 0.514398 3 1 0 0.225451 -0.183646 1.501541 4 1 0 -0.225451 0.183646 -1.501541 5 1 0 -0.662776 -1.261210 -0.587824 6 1 0 0.662776 1.261210 0.587824 7 6 0 -1.878178 0.450540 -0.161631 8 1 0 -1.899097 1.542215 -0.145822 9 6 0 -2.987670 -0.223862 0.142897 10 1 0 -3.013591 -1.312362 0.139548 11 1 0 -3.914870 0.281437 0.401814 12 6 0 1.878178 -0.450540 0.161631 13 1 0 1.899097 -1.542215 0.145822 14 1 0 3.013591 1.312362 -0.139548 15 1 0 3.914870 -0.281437 -0.401814 16 6 0 2.987670 0.223862 -0.142897 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0015920 1.3411542 1.3223031 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5720276777 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.46D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\REACT_ANTI(2)(6-31G(d)).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000186 -0.000187 -0.000076 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611678975 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111922 0.000551509 0.000963341 2 6 0.000111922 -0.000551509 -0.000963341 3 1 0.000047583 0.000185016 0.000193871 4 1 -0.000047583 -0.000185016 -0.000193871 5 1 0.000019792 0.000014254 -0.000096689 6 1 -0.000019792 -0.000014254 0.000096689 7 6 0.000283062 -0.000290558 -0.000187039 8 1 -0.000114499 -0.000137339 0.000178991 9 6 -0.000274554 0.000057564 -0.000123004 10 1 0.000071527 0.000191506 0.000049167 11 1 0.000232200 -0.000050294 -0.000102843 12 6 -0.000283062 0.000290558 0.000187039 13 1 0.000114499 0.000137339 -0.000178991 14 1 -0.000071527 -0.000191506 -0.000049167 15 1 -0.000232200 0.000050294 0.000102843 16 6 0.000274554 -0.000057564 0.000123004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963341 RMS 0.000273658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000410866 RMS 0.000141479 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.74D-05 DEPred=-5.09D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.92D-02 DXNew= 5.6633D-01 1.7771D-01 Trust test= 1.32D+00 RLast= 5.92D-02 DXMaxT set to 3.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00475 0.00649 0.01703 0.01707 Eigenvalues --- 0.03146 0.03198 0.03198 0.03221 0.04059 Eigenvalues --- 0.04060 0.04984 0.05406 0.09168 0.09291 Eigenvalues --- 0.12813 0.12876 0.15553 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21287 0.21948 Eigenvalues --- 0.22000 0.22038 0.27132 0.31464 0.31873 Eigenvalues --- 0.35062 0.35339 0.35425 0.35482 0.36367 Eigenvalues --- 0.36432 0.36648 0.36713 0.36806 0.37340 Eigenvalues --- 0.62900 0.68126 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.69320645D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50350 -0.50350 Iteration 1 RMS(Cart)= 0.01133202 RMS(Int)= 0.00004570 Iteration 2 RMS(Cart)= 0.00006443 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 ClnCor: largest displacement from symmetrization is 2.25D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92931 -0.00041 -0.00278 -0.00031 -0.00310 2.92621 R2 2.07722 0.00010 0.00106 -0.00004 0.00102 2.07824 R3 2.07459 -0.00001 0.00086 -0.00039 0.00047 2.07507 R4 2.84393 -0.00031 -0.00291 0.00055 -0.00236 2.84157 R5 2.07722 0.00010 0.00106 -0.00004 0.00102 2.07824 R6 2.07459 -0.00001 0.00086 -0.00039 0.00047 2.07507 R7 2.84393 -0.00031 -0.00291 0.00055 -0.00236 2.84157 R8 2.06356 -0.00013 0.00030 -0.00044 -0.00014 2.06342 R9 2.52017 -0.00016 -0.00119 0.00085 -0.00034 2.51983 R10 2.05756 -0.00019 -0.00012 -0.00040 -0.00053 2.05703 R11 2.05456 -0.00024 -0.00041 -0.00041 -0.00082 2.05374 R12 2.06356 -0.00013 0.00030 -0.00044 -0.00014 2.06342 R13 2.52017 -0.00016 -0.00119 0.00085 -0.00034 2.51983 R14 2.05756 -0.00019 -0.00012 -0.00040 -0.00053 2.05703 R15 2.05456 -0.00024 -0.00041 -0.00041 -0.00082 2.05374 A1 1.88720 -0.00004 0.00065 -0.00016 0.00049 1.88769 A2 1.91204 -0.00003 0.00018 0.00038 0.00055 1.91259 A3 1.96273 0.00033 0.00156 0.00215 0.00371 1.96644 A4 1.86516 -0.00007 -0.00267 -0.00135 -0.00402 1.86114 A5 1.91774 -0.00011 -0.00057 -0.00012 -0.00069 1.91704 A6 1.91623 -0.00012 0.00063 -0.00106 -0.00044 1.91579 A7 1.88720 -0.00004 0.00065 -0.00016 0.00049 1.88769 A8 1.91204 -0.00003 0.00018 0.00038 0.00055 1.91259 A9 1.96273 0.00033 0.00156 0.00215 0.00371 1.96644 A10 1.86516 -0.00007 -0.00267 -0.00135 -0.00402 1.86114 A11 1.91774 -0.00011 -0.00057 -0.00012 -0.00069 1.91704 A12 1.91623 -0.00012 0.00063 -0.00106 -0.00044 1.91579 A13 2.01896 0.00009 0.00237 -0.00061 0.00175 2.02071 A14 2.18544 0.00015 0.00005 0.00106 0.00112 2.18655 A15 2.07865 -0.00024 -0.00240 -0.00044 -0.00284 2.07581 A16 2.12310 -0.00002 -0.00081 0.00036 -0.00045 2.12265 A17 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A18 2.03203 0.00008 0.00136 -0.00016 0.00119 2.03323 A19 2.01896 0.00009 0.00237 -0.00061 0.00175 2.02071 A20 2.18544 0.00015 0.00005 0.00106 0.00112 2.18655 A21 2.07865 -0.00024 -0.00240 -0.00044 -0.00284 2.07581 A22 2.12310 -0.00002 -0.00081 0.00036 -0.00045 2.12265 A23 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A24 2.03203 0.00008 0.00136 -0.00016 0.00119 2.03323 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.11493 0.00011 0.00272 0.00149 0.00421 1.11914 D3 -1.02107 0.00006 0.00073 0.00111 0.00183 -1.01923 D4 -1.11493 -0.00011 -0.00272 -0.00149 -0.00421 -1.11914 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.00560 -0.00006 -0.00199 -0.00039 -0.00238 1.00322 D7 1.02107 -0.00006 -0.00073 -0.00111 -0.00183 1.01923 D8 -1.00560 0.00006 0.00199 0.00039 0.00238 -1.00322 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.09388 -0.00007 -0.00707 -0.01233 -0.01940 1.07448 D11 -2.02970 -0.00009 -0.00871 -0.01260 -0.02131 -2.05101 D12 -1.00914 -0.00017 -0.00853 -0.01347 -0.02200 -1.03114 D13 2.15047 -0.00019 -0.01018 -0.01374 -0.02392 2.12655 D14 -3.05568 0.00004 -0.00533 -0.01113 -0.01645 -3.07213 D15 0.10393 0.00002 -0.00697 -0.01140 -0.01837 0.08557 D16 -1.09388 0.00007 0.00707 0.01233 0.01940 -1.07448 D17 2.02970 0.00009 0.00871 0.01260 0.02131 2.05101 D18 1.00914 0.00017 0.00853 0.01347 0.02200 1.03114 D19 -2.15047 0.00019 0.01018 0.01374 0.02392 -2.12655 D20 3.05568 -0.00004 0.00533 0.01113 0.01645 3.07213 D21 -0.10393 -0.00002 0.00697 0.01140 0.01837 -0.08557 D22 -0.01929 0.00007 0.00155 0.00235 0.00390 -0.01539 D23 3.12856 0.00004 0.00300 -0.00007 0.00292 3.13148 D24 3.14088 0.00005 -0.00020 0.00208 0.00189 -3.14042 D25 0.00555 0.00002 0.00125 -0.00035 0.00091 0.00646 D26 0.01929 -0.00007 -0.00155 -0.00235 -0.00390 0.01539 D27 -3.12856 -0.00004 -0.00300 0.00007 -0.00292 -3.13148 D28 -3.14088 -0.00005 0.00020 -0.00208 -0.00189 3.14042 D29 -0.00555 -0.00002 -0.00125 0.00035 -0.00091 -0.00646 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.031018 0.001800 NO RMS Displacement 0.011324 0.001200 NO Predicted change in Energy=-1.643386D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557350 -0.174756 -0.508205 2 6 0 0.557350 0.174756 0.508205 3 1 0 0.235882 -0.170594 1.501612 4 1 0 -0.235882 0.170594 -1.501612 5 1 0 -0.666157 -1.265415 -0.574557 6 1 0 0.666157 1.265415 0.574557 7 6 0 -1.879773 0.447670 -0.154824 8 1 0 -1.899222 1.539117 -0.129408 9 6 0 -2.993450 -0.224429 0.138532 10 1 0 -3.022938 -1.312511 0.127741 11 1 0 -3.919335 0.283158 0.395856 12 6 0 1.879773 -0.447670 0.154824 13 1 0 1.899222 -1.539117 0.129408 14 1 0 3.022938 1.312511 -0.127741 15 1 0 3.919335 -0.283158 -0.395856 16 6 0 2.993450 0.224429 -0.138532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548485 0.000000 3 H 2.160695 1.099757 0.000000 4 H 1.099757 2.160695 3.059138 0.000000 5 H 1.098079 2.177943 2.514515 1.762580 0.000000 6 H 2.177943 1.098079 1.762580 2.514515 3.082308 7 C 1.503694 2.540405 2.757178 2.143125 2.140957 8 H 2.209405 2.881453 3.184652 2.553918 3.095804 9 C 2.520977 3.592240 3.505635 3.232692 2.647346 10 H 2.788913 3.895533 3.716370 3.552755 2.459645 11 H 3.511404 4.479406 4.323705 4.144982 3.731346 12 C 2.540405 1.503694 2.143125 2.757178 2.771726 13 H 2.881453 2.209405 2.553918 3.184652 2.674257 14 H 3.895533 2.788913 3.552755 3.716370 4.522695 15 H 4.479406 3.511404 4.144982 4.323705 4.692921 16 C 3.592240 2.520977 3.232692 3.505635 3.975233 6 7 8 9 10 6 H 0.000000 7 C 2.771726 0.000000 8 H 2.674257 1.091917 0.000000 9 C 3.975233 1.333436 2.092659 0.000000 10 H 4.522695 2.117759 3.075816 1.088535 0.000000 11 H 4.692921 2.118992 2.436020 1.086795 1.849750 12 C 2.140957 3.877073 4.278891 4.878361 4.978479 13 H 3.095804 4.278891 4.895987 5.066234 4.927373 14 H 2.459645 4.978479 4.927373 6.215305 6.596107 15 H 3.731346 5.849945 6.103055 6.933659 7.037675 16 C 2.647346 4.878361 5.066234 6.010093 6.215305 11 12 13 14 15 11 H 0.000000 12 C 5.849945 0.000000 13 H 6.103055 1.091917 0.000000 14 H 7.037675 2.117759 3.075816 0.000000 15 H 7.898878 2.118992 2.436020 1.849750 0.000000 16 C 6.933659 1.333436 2.092659 1.088535 1.086795 16 16 C 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557350 -0.174756 -0.508205 2 6 0 0.557350 0.174756 0.508205 3 1 0 0.235882 -0.170594 1.501612 4 1 0 -0.235882 0.170594 -1.501612 5 1 0 -0.666157 -1.265415 -0.574557 6 1 0 0.666157 1.265415 0.574557 7 6 0 -1.879773 0.447670 -0.154824 8 1 0 -1.899222 1.539117 -0.129408 9 6 0 -2.993450 -0.224429 0.138532 10 1 0 -3.022938 -1.312511 0.127741 11 1 0 -3.919335 0.283158 0.395856 12 6 0 1.879773 -0.447670 0.154824 13 1 0 1.899222 -1.539117 0.129408 14 1 0 3.022938 1.312511 -0.127741 15 1 0 3.919335 -0.283158 -0.395856 16 6 0 2.993450 0.224429 -0.138532 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1651757 1.3376873 1.3180167 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5522948908 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\REACT_ANTI(2)(6-31G(d)).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000168 -0.000100 -0.000174 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611698277 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320364 -0.000221422 -0.000251726 2 6 -0.000320364 0.000221422 0.000251726 3 1 0.000065389 0.000002602 -0.000046530 4 1 -0.000065389 -0.000002602 0.000046530 5 1 -0.000021305 0.000065631 0.000082122 6 1 0.000021305 -0.000065631 -0.000082122 7 6 -0.000189547 0.000243831 0.000140675 8 1 0.000113005 -0.000029704 0.000013972 9 6 -0.000031300 -0.000150096 -0.000070499 10 1 -0.000048256 0.000001544 0.000030947 11 1 -0.000037785 0.000000541 -0.000022239 12 6 0.000189547 -0.000243831 -0.000140675 13 1 -0.000113005 0.000029704 -0.000013972 14 1 0.000048256 -0.000001544 -0.000030947 15 1 0.000037785 -0.000000541 0.000022239 16 6 0.000031300 0.000150096 0.000070499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320364 RMS 0.000128402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224693 RMS 0.000062963 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 1 2 3 4 DE= -1.93D-05 DEPred=-1.64D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.22D-02 DXNew= 5.6633D-01 2.1667D-01 Trust test= 1.17D+00 RLast= 7.22D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00324 0.00649 0.01693 0.01704 Eigenvalues --- 0.03128 0.03198 0.03198 0.03223 0.04028 Eigenvalues --- 0.04031 0.05394 0.05429 0.09185 0.09333 Eigenvalues --- 0.12841 0.12904 0.15940 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16885 0.21791 0.21943 Eigenvalues --- 0.22000 0.22047 0.27172 0.31464 0.33651 Eigenvalues --- 0.35287 0.35339 0.35425 0.35806 0.36367 Eigenvalues --- 0.36520 0.36648 0.36750 0.36806 0.37482 Eigenvalues --- 0.62900 0.69574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.85223539D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36136 -0.48166 0.12031 Iteration 1 RMS(Cart)= 0.00607732 RMS(Int)= 0.00001235 Iteration 2 RMS(Cart)= 0.00001822 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 ClnCor: largest displacement from symmetrization is 1.64D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92621 0.00000 -0.00045 -0.00034 -0.00079 2.92542 R2 2.07824 -0.00006 0.00011 -0.00003 0.00008 2.07832 R3 2.07507 -0.00007 -0.00003 0.00000 -0.00003 2.07504 R4 2.84157 0.00022 -0.00016 0.00035 0.00019 2.84176 R5 2.07824 -0.00006 0.00011 -0.00003 0.00008 2.07832 R6 2.07507 -0.00007 -0.00003 0.00000 -0.00003 2.07504 R7 2.84157 0.00022 -0.00016 0.00035 0.00019 2.84176 R8 2.06342 -0.00003 -0.00012 0.00009 -0.00004 2.06339 R9 2.51983 0.00016 0.00016 -0.00004 0.00013 2.51996 R10 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R11 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R12 2.06342 -0.00003 -0.00012 0.00009 -0.00004 2.06339 R13 2.51983 0.00016 0.00016 -0.00004 0.00013 2.51996 R14 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R15 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 A1 1.88769 0.00003 0.00002 0.00040 0.00042 1.88811 A2 1.91259 0.00002 0.00016 0.00013 0.00029 1.91288 A3 1.96644 -0.00004 0.00097 -0.00075 0.00021 1.96665 A4 1.86114 0.00002 -0.00081 0.00068 -0.00013 1.86101 A5 1.91704 -0.00002 -0.00012 -0.00045 -0.00057 1.91647 A6 1.91579 -0.00001 -0.00031 0.00008 -0.00023 1.91556 A7 1.88769 0.00003 0.00002 0.00040 0.00042 1.88811 A8 1.91259 0.00002 0.00016 0.00013 0.00029 1.91288 A9 1.96644 -0.00004 0.00097 -0.00075 0.00021 1.96665 A10 1.86114 0.00002 -0.00081 0.00068 -0.00013 1.86101 A11 1.91704 -0.00002 -0.00012 -0.00045 -0.00057 1.91647 A12 1.91579 -0.00001 -0.00031 0.00008 -0.00023 1.91556 A13 2.02071 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A14 2.18655 0.00000 0.00039 -0.00028 0.00011 2.18666 A15 2.07581 0.00011 -0.00045 0.00066 0.00020 2.07601 A16 2.12265 0.00007 0.00003 0.00032 0.00035 2.12300 A17 2.12730 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A18 2.03323 -0.00005 0.00011 -0.00014 -0.00004 2.03319 A19 2.02071 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A20 2.18655 0.00000 0.00039 -0.00028 0.00011 2.18666 A21 2.07581 0.00011 -0.00045 0.00066 0.00020 2.07601 A22 2.12265 0.00007 0.00003 0.00032 0.00035 2.12300 A23 2.12730 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A24 2.03323 -0.00005 0.00011 -0.00014 -0.00004 2.03319 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.11914 -0.00005 0.00087 -0.00110 -0.00023 1.11892 D3 -1.01923 -0.00003 0.00049 -0.00078 -0.00029 -1.01952 D4 -1.11914 0.00005 -0.00087 0.00110 0.00023 -1.11892 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.00322 0.00002 -0.00038 0.00032 -0.00007 1.00315 D7 1.01923 0.00003 -0.00049 0.00078 0.00029 1.01952 D8 -1.00322 -0.00002 0.00038 -0.00032 0.00007 -1.00315 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.07448 -0.00002 -0.00532 -0.00439 -0.00971 1.06477 D11 -2.05101 -0.00005 -0.00562 -0.00632 -0.01194 -2.06295 D12 -1.03114 -0.00002 -0.00591 -0.00407 -0.00998 -1.04113 D13 2.12655 -0.00004 -0.00621 -0.00601 -0.01222 2.11433 D14 -3.07213 -0.00003 -0.00467 -0.00468 -0.00935 -3.08148 D15 0.08557 -0.00006 -0.00497 -0.00662 -0.01159 0.07398 D16 -1.07448 0.00002 0.00532 0.00439 0.00971 -1.06477 D17 2.05101 0.00005 0.00562 0.00632 0.01194 2.06295 D18 1.03114 0.00002 0.00591 0.00407 0.00998 1.04113 D19 -2.12655 0.00004 0.00621 0.00601 0.01222 -2.11433 D20 3.07213 0.00003 0.00467 0.00468 0.00935 3.08148 D21 -0.08557 0.00006 0.00497 0.00662 0.01159 -0.07398 D22 -0.01539 0.00003 0.00104 0.00112 0.00216 -0.01323 D23 3.13148 0.00003 0.00034 0.00231 0.00265 3.13414 D24 -3.14042 0.00000 0.00073 -0.00086 -0.00013 -3.14055 D25 0.00646 0.00001 0.00003 0.00033 0.00036 0.00682 D26 0.01539 -0.00003 -0.00104 -0.00112 -0.00216 0.01323 D27 -3.13148 -0.00003 -0.00034 -0.00231 -0.00265 -3.13414 D28 3.14042 0.00000 -0.00073 0.00086 0.00013 3.14055 D29 -0.00646 -0.00001 -0.00003 -0.00033 -0.00036 -0.00682 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.016034 0.001800 NO RMS Displacement 0.006076 0.001200 NO Predicted change in Energy=-2.439822D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558795 -0.177134 -0.505468 2 6 0 0.558795 0.177134 0.505468 3 1 0 0.241222 -0.164098 1.501595 4 1 0 -0.241222 0.164098 -1.501595 5 1 0 -0.667597 -1.268062 -0.566943 6 1 0 0.667597 1.268062 0.566943 7 6 0 -1.880508 0.446271 -0.150722 8 1 0 -1.897713 1.537626 -0.120923 9 6 0 -2.996414 -0.224896 0.136540 10 1 0 -3.028373 -1.312830 0.121156 11 1 0 -3.922005 0.283732 0.392820 12 6 0 1.880508 -0.446271 0.150722 13 1 0 1.897713 -1.537626 0.120923 14 1 0 3.028373 1.312830 -0.121156 15 1 0 3.922005 -0.283732 -0.392820 16 6 0 2.996414 0.224896 -0.136540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548065 0.000000 3 H 2.160671 1.099800 0.000000 4 H 1.099800 2.160671 3.059349 0.000000 5 H 1.098062 2.177773 2.514665 1.762513 0.000000 6 H 2.177773 1.098062 1.762513 2.514665 3.082266 7 C 1.503797 2.540319 2.757615 2.142835 2.140871 8 H 2.209294 2.877105 3.178595 2.556716 3.095804 9 C 2.521199 3.596838 3.514165 3.228914 2.646974 10 H 2.789495 3.903263 3.730341 3.547231 2.459420 11 H 3.511482 4.483483 4.331558 4.141412 3.731003 12 C 2.540319 1.503797 2.142835 2.757615 2.771863 13 H 2.877105 2.209294 2.556716 3.178595 2.669577 14 H 3.903263 2.789495 3.547231 3.730341 4.529892 15 H 4.483483 3.511482 4.141412 4.331558 4.697199 16 C 3.596838 2.521199 3.228914 3.514165 3.979843 6 7 8 9 10 6 H 0.000000 7 C 2.771863 0.000000 8 H 2.669577 1.091898 0.000000 9 C 3.979843 1.333503 2.092825 0.000000 10 H 4.529892 2.118005 3.076052 1.088512 0.000000 11 H 4.697199 2.118860 2.435969 1.086785 1.849700 12 C 2.140871 3.877208 4.276048 4.881965 4.984868 13 H 3.095804 4.276048 4.890901 5.067147 4.931212 14 H 2.459420 4.984868 4.931212 6.223268 6.605829 15 H 3.731003 5.853262 6.104129 6.938892 7.044925 16 C 2.646974 4.881965 5.067147 6.015886 6.223268 11 12 13 14 15 11 H 0.000000 12 C 5.853262 0.000000 13 H 6.104129 1.091898 0.000000 14 H 7.044925 2.118005 3.076052 0.000000 15 H 7.903654 2.118860 2.435969 1.849700 0.000000 16 C 6.938892 1.333503 2.092825 1.088512 1.086785 16 16 C 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558795 -0.177134 -0.505468 2 6 0 0.558795 0.177134 0.505468 3 1 0 0.241222 -0.164098 1.501595 4 1 0 -0.241222 0.164098 -1.501595 5 1 0 -0.667597 -1.268062 -0.566943 6 1 0 0.667597 1.268062 0.566943 7 6 0 -1.880508 0.446271 -0.150722 8 1 0 -1.897713 1.537626 -0.120923 9 6 0 -2.996414 -0.224896 0.136540 10 1 0 -3.028373 -1.312830 0.121156 11 1 0 -3.922005 0.283732 0.392820 12 6 0 1.880508 -0.446271 0.150722 13 1 0 1.897713 -1.537626 0.120923 14 1 0 3.028373 1.312830 -0.121156 15 1 0 3.922005 -0.283732 -0.392820 16 6 0 2.996414 0.224896 -0.136540 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2389270 1.3359615 1.3158097 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5195943757 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\REACT_ANTI(2)(6-31G(d)).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000095 -0.000085 -0.000106 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.611701925 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179509 -0.000187278 -0.000225496 2 6 -0.000179509 0.000187278 0.000225496 3 1 0.000032163 -0.000014258 -0.000053811 4 1 -0.000032163 0.000014258 0.000053811 5 1 -0.000014729 0.000050928 0.000060143 6 1 0.000014729 -0.000050928 -0.000060143 7 6 -0.000225873 0.000128407 0.000048214 8 1 0.000081458 -0.000015088 0.000004336 9 6 0.000030154 -0.000046130 -0.000066371 10 1 -0.000025012 -0.000005126 0.000021454 11 1 -0.000042975 -0.000006002 0.000021526 12 6 0.000225873 -0.000128407 -0.000048214 13 1 -0.000081458 0.000015088 -0.000004336 14 1 0.000025012 0.000005126 -0.000021454 15 1 0.000042975 0.000006002 -0.000021526 16 6 -0.000030154 0.000046130 0.000066371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225873 RMS 0.000094939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195109 RMS 0.000046354 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.65D-06 DEPred=-2.44D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.80D-02 DXNew= 5.6633D-01 1.1393D-01 Trust test= 1.49D+00 RLast= 3.80D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00649 0.01704 0.01750 Eigenvalues --- 0.03143 0.03198 0.03198 0.03298 0.04027 Eigenvalues --- 0.04029 0.05336 0.05392 0.09192 0.09337 Eigenvalues --- 0.12843 0.12901 0.15976 0.15999 0.16000 Eigenvalues --- 0.16000 0.16023 0.16176 0.21768 0.21943 Eigenvalues --- 0.22000 0.22075 0.27516 0.31464 0.32533 Eigenvalues --- 0.35113 0.35339 0.35425 0.35452 0.36367 Eigenvalues --- 0.36416 0.36648 0.36706 0.36806 0.37818 Eigenvalues --- 0.62900 0.68537 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.25526258D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50833 -0.45798 -0.16039 0.11004 Iteration 1 RMS(Cart)= 0.00309960 RMS(Int)= 0.00000345 Iteration 2 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 ClnCor: largest displacement from symmetrization is 8.94D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92542 0.00009 0.00005 0.00010 0.00015 2.92557 R2 2.07832 -0.00005 -0.00014 -0.00001 -0.00015 2.07817 R3 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R4 2.84176 0.00020 0.00062 0.00013 0.00074 2.84251 R5 2.07832 -0.00005 -0.00014 -0.00001 -0.00015 2.07817 R6 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R7 2.84176 0.00020 0.00062 0.00013 0.00074 2.84251 R8 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R9 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R10 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R11 2.05373 0.00004 0.00004 0.00008 0.00012 2.05384 R12 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R13 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R14 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R15 2.05373 0.00004 0.00004 0.00008 0.00012 2.05384 A1 1.88811 0.00000 0.00009 0.00007 0.00017 1.88827 A2 1.91288 0.00000 0.00014 -0.00003 0.00010 1.91298 A3 1.96665 -0.00001 -0.00005 -0.00010 -0.00015 1.96650 A4 1.86101 0.00003 0.00031 0.00025 0.00056 1.86157 A5 1.91647 -0.00001 -0.00020 -0.00023 -0.00043 1.91604 A6 1.91556 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A7 1.88811 0.00000 0.00009 0.00007 0.00017 1.88827 A8 1.91288 0.00000 0.00014 -0.00003 0.00010 1.91298 A9 1.96665 -0.00001 -0.00005 -0.00010 -0.00015 1.96650 A10 1.86101 0.00003 0.00031 0.00025 0.00056 1.86157 A11 1.91647 -0.00001 -0.00020 -0.00023 -0.00043 1.91604 A12 1.91556 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A13 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A14 2.18666 0.00000 0.00010 -0.00010 0.00000 2.18666 A15 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 A16 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A17 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A18 2.03319 -0.00004 -0.00026 -0.00001 -0.00027 2.03292 A19 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A20 2.18666 0.00000 0.00010 -0.00010 0.00000 2.18666 A21 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 A22 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A23 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A24 2.03319 -0.00004 -0.00026 -0.00001 -0.00027 2.03292 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.11892 -0.00003 -0.00050 -0.00032 -0.00082 1.11810 D3 -1.01952 -0.00002 -0.00021 -0.00031 -0.00052 -1.02004 D4 -1.11892 0.00003 0.00050 0.00032 0.00082 -1.11810 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.00315 0.00002 0.00028 0.00001 0.00030 1.00345 D7 1.01952 0.00002 0.00021 0.00031 0.00052 1.02004 D8 -1.00315 -0.00002 -0.00028 -0.00001 -0.00030 -1.00345 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.06477 -0.00002 -0.00437 -0.00142 -0.00578 1.05899 D11 -2.06295 -0.00001 -0.00524 -0.00051 -0.00575 -2.06871 D12 -1.04113 -0.00001 -0.00432 -0.00128 -0.00560 -1.04672 D13 2.11433 0.00000 -0.00519 -0.00037 -0.00556 2.10877 D14 -3.08148 -0.00003 -0.00442 -0.00148 -0.00590 -3.08739 D15 0.07398 -0.00002 -0.00529 -0.00058 -0.00587 0.06811 D16 -1.06477 0.00002 0.00437 0.00142 0.00578 -1.05899 D17 2.06295 0.00001 0.00524 0.00051 0.00575 2.06871 D18 1.04113 0.00001 0.00432 0.00128 0.00560 1.04672 D19 -2.11433 0.00000 0.00519 0.00037 0.00556 -2.10877 D20 3.08148 0.00003 0.00442 0.00148 0.00590 3.08739 D21 -0.07398 0.00002 0.00529 0.00058 0.00587 -0.06811 D22 -0.01323 0.00001 0.00096 -0.00019 0.00077 -0.01246 D23 3.13414 -0.00002 0.00084 -0.00100 -0.00015 3.13398 D24 -3.14055 0.00002 0.00007 0.00075 0.00081 -3.13974 D25 0.00682 -0.00001 -0.00005 -0.00006 -0.00011 0.00671 D26 0.01323 -0.00001 -0.00096 0.00019 -0.00077 0.01246 D27 -3.13414 0.00002 -0.00084 0.00100 0.00015 -3.13398 D28 3.14055 -0.00002 -0.00007 -0.00075 -0.00081 3.13974 D29 -0.00682 0.00001 0.00005 0.00006 0.00011 -0.00671 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008173 0.001800 NO RMS Displacement 0.003099 0.001200 NO Predicted change in Energy=-7.573027D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559410 -0.178538 -0.504353 2 6 0 0.559410 0.178538 0.504353 3 1 0 0.243624 -0.160777 1.501615 4 1 0 -0.243624 0.160777 -1.501615 5 1 0 -0.668229 -1.269529 -0.562896 6 1 0 0.668229 1.269529 0.562896 7 6 0 -1.881119 0.445571 -0.149160 8 1 0 -1.896471 1.536843 -0.116598 9 6 0 -2.998076 -0.225108 0.135204 10 1 0 -3.031285 -1.312966 0.117634 11 1 0 -3.923392 0.283849 0.392083 12 6 0 1.881119 -0.445571 0.149160 13 1 0 1.896471 -1.536843 0.116598 14 1 0 3.031285 1.312966 -0.117634 15 1 0 3.923392 -0.283849 -0.392083 16 6 0 2.998076 0.225108 -0.135204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548143 0.000000 3 H 2.160806 1.099721 0.000000 4 H 1.099721 2.160806 3.059443 0.000000 5 H 1.097967 2.177847 2.514560 1.762741 0.000000 6 H 2.177847 1.097967 1.762741 2.514560 3.082263 7 C 1.504191 2.540583 2.758123 2.142809 2.140992 8 H 2.209213 2.874356 3.174985 2.558072 3.095721 9 C 2.521566 3.599292 3.518499 3.227242 2.646951 10 H 2.789975 3.907329 3.737375 3.544706 2.459480 11 H 3.511948 4.485444 4.335064 4.140282 3.731094 12 C 2.540583 1.504191 2.142809 2.758123 2.772202 13 H 2.874356 2.209213 2.558072 3.174985 2.666618 14 H 3.907329 2.789975 3.544706 3.737375 4.533646 15 H 4.485444 3.511948 4.140282 4.335064 4.699333 16 C 3.599292 2.521566 3.227242 3.518499 3.982292 6 7 8 9 10 6 H 0.000000 7 C 2.772202 0.000000 8 H 2.666618 1.091866 0.000000 9 C 3.982292 1.333517 2.093182 0.000000 10 H 4.533646 2.118139 3.076375 1.088507 0.000000 11 H 4.699333 2.118957 2.436629 1.086846 1.849594 12 C 2.140992 3.877829 4.274433 4.884193 4.988495 13 H 3.095721 4.274433 4.887570 5.067306 4.932839 14 H 2.459480 4.988495 4.932839 6.227583 6.611023 15 H 3.731094 5.855204 6.104230 6.941773 7.048860 16 C 2.646951 4.884193 5.067306 6.019108 6.227583 11 12 13 14 15 11 H 0.000000 12 C 5.855204 0.000000 13 H 6.104230 1.091866 0.000000 14 H 7.048860 2.118139 3.076375 0.000000 15 H 7.906278 2.118957 2.436629 1.849594 0.000000 16 C 6.941773 1.333517 2.093182 1.088507 1.086846 16 16 C 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559410 -0.178538 -0.504353 2 6 0 0.559410 0.178538 0.504353 3 1 0 0.243624 -0.160777 1.501615 4 1 0 -0.243624 0.160777 -1.501615 5 1 0 -0.668229 -1.269529 -0.562896 6 1 0 0.668229 1.269529 0.562896 7 6 0 -1.881119 0.445571 -0.149160 8 1 0 -1.896471 1.536843 -0.116598 9 6 0 -2.998076 -0.225108 0.135204 10 1 0 -3.031285 -1.312966 0.117634 11 1 0 -3.923392 0.283849 0.392083 12 6 0 1.881119 -0.445571 0.149160 13 1 0 1.896471 -1.536843 0.116598 14 1 0 3.031285 1.312966 -0.117634 15 1 0 3.923392 -0.283849 -0.392083 16 6 0 2.998076 0.225108 -0.135204 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706309 1.3349192 1.3145434 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4885916470 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\REACT_ANTI(2)(6-31G(d)).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000006 -0.000056 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.611702786 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013457 -0.000015447 -0.000036256 2 6 -0.000013457 0.000015447 0.000036256 3 1 -0.000008741 0.000003607 -0.000002368 4 1 0.000008741 -0.000003607 0.000002368 5 1 -0.000001204 0.000004034 0.000008775 6 1 0.000001204 -0.000004034 -0.000008775 7 6 -0.000019524 -0.000006477 0.000027183 8 1 0.000008072 0.000002340 -0.000016211 9 6 0.000014114 0.000014314 0.000005919 10 1 -0.000002802 -0.000005181 -0.000005285 11 1 -0.000009374 -0.000006574 -0.000009494 12 6 0.000019524 0.000006477 -0.000027183 13 1 -0.000008072 -0.000002340 0.000016211 14 1 0.000002802 0.000005181 0.000005285 15 1 0.000009374 0.000006574 0.000009494 16 6 -0.000014114 -0.000014314 -0.000005919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036256 RMS 0.000013138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015401 RMS 0.000006414 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.61D-07 DEPred=-7.57D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.01D-02 DXMaxT set to 3.37D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00649 0.01705 0.01764 Eigenvalues --- 0.03142 0.03198 0.03198 0.03339 0.04029 Eigenvalues --- 0.04033 0.04849 0.05392 0.09213 0.09336 Eigenvalues --- 0.12841 0.12926 0.14645 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16095 0.21610 0.21944 Eigenvalues --- 0.22000 0.22057 0.27224 0.30198 0.31464 Eigenvalues --- 0.35055 0.35339 0.35417 0.35425 0.36367 Eigenvalues --- 0.36425 0.36648 0.36709 0.36806 0.37873 Eigenvalues --- 0.62900 0.68079 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.58858724D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90270 0.20092 -0.13706 0.02936 0.00408 Iteration 1 RMS(Cart)= 0.00007897 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 3.57D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92557 0.00000 0.00003 0.00000 0.00003 2.92560 R2 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R3 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R4 2.84251 0.00001 0.00005 0.00002 0.00007 2.84258 R5 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R6 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R7 2.84251 0.00001 0.00005 0.00002 0.00007 2.84258 R8 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R9 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R10 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R11 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R13 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R14 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R15 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 A1 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A2 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A3 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A4 1.86157 0.00000 0.00009 0.00000 0.00009 1.86166 A5 1.91604 0.00001 0.00001 0.00007 0.00008 1.91613 A6 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A7 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A8 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A9 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A10 1.86157 0.00000 0.00009 0.00000 0.00009 1.86166 A11 1.91604 0.00001 0.00001 0.00007 0.00008 1.91613 A12 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A13 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A14 2.18666 0.00000 -0.00003 0.00002 -0.00001 2.18666 A15 2.07662 0.00001 0.00008 0.00001 0.00009 2.07671 A16 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A17 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A18 2.03292 -0.00001 -0.00003 -0.00003 -0.00005 2.03286 A19 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A20 2.18666 0.00000 -0.00003 0.00002 -0.00001 2.18666 A21 2.07662 0.00001 0.00008 0.00001 0.00009 2.07671 A22 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A23 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A24 2.03292 -0.00001 -0.00003 -0.00003 -0.00005 2.03286 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.11810 0.00000 -0.00011 0.00002 -0.00008 1.11802 D3 -1.02004 0.00000 -0.00005 0.00008 0.00003 -1.02001 D4 -1.11810 0.00000 0.00011 -0.00002 0.00008 -1.11802 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.00345 0.00001 0.00006 0.00006 0.00012 1.00356 D7 1.02004 0.00000 0.00005 -0.00008 -0.00003 1.02001 D8 -1.00345 -0.00001 -0.00006 -0.00006 -0.00012 -1.00356 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.05899 0.00000 0.00026 0.00000 0.00027 1.05925 D11 -2.06871 0.00000 0.00011 -0.00004 0.00006 -2.06864 D12 -1.04672 0.00001 0.00032 -0.00002 0.00029 -1.04643 D13 2.10877 0.00000 0.00016 -0.00007 0.00009 2.10886 D14 -3.08739 0.00000 0.00020 -0.00004 0.00016 -3.08723 D15 0.06811 -0.00001 0.00004 -0.00009 -0.00005 0.06806 D16 -1.05899 0.00000 -0.00026 0.00000 -0.00027 -1.05925 D17 2.06871 0.00000 -0.00011 0.00004 -0.00006 2.06864 D18 1.04672 -0.00001 -0.00032 0.00002 -0.00029 1.04643 D19 -2.10877 0.00000 -0.00016 0.00007 -0.00009 -2.10886 D20 3.08739 0.00000 -0.00020 0.00004 -0.00016 3.08723 D21 -0.06811 0.00001 -0.00004 0.00009 0.00005 -0.06806 D22 -0.01246 0.00000 0.00001 -0.00005 -0.00004 -0.01251 D23 3.13398 0.00001 0.00017 0.00004 0.00021 3.13419 D24 -3.13974 -0.00001 -0.00015 -0.00010 -0.00025 -3.13999 D25 0.00671 0.00000 0.00001 -0.00001 0.00000 0.00671 D26 0.01246 0.00000 -0.00001 0.00005 0.00004 0.01251 D27 -3.13398 -0.00001 -0.00017 -0.00004 -0.00021 -3.13419 D28 3.13974 0.00001 0.00015 0.00010 0.00025 3.13999 D29 -0.00671 0.00000 -0.00001 0.00001 0.00000 -0.00671 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000218 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.583642D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5481 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0997 -DE/DX = 0.0 ! ! R3 R(1,5) 1.098 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5042 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0997 -DE/DX = 0.0 ! ! R6 R(2,6) 1.098 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0919 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3335 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0885 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0868 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,16) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,16) 1.0885 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,4) 108.19 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.6059 -DE/DX = 0.0 ! ! A3 A(2,1,7) 112.6721 -DE/DX = 0.0 ! ! A4 A(4,1,5) 106.6601 -DE/DX = 0.0 ! ! A5 A(4,1,7) 109.7813 -DE/DX = 0.0 ! ! A6 A(5,1,7) 109.7418 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.19 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.6059 -DE/DX = 0.0 ! ! A9 A(1,2,12) 112.6721 -DE/DX = 0.0 ! ! A10 A(3,2,6) 106.6601 -DE/DX = 0.0 ! ! A11 A(3,2,12) 109.7813 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.7418 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.7271 -DE/DX = 0.0 ! ! A14 A(1,7,9) 125.2866 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.9817 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.6516 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.8702 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.4777 -DE/DX = 0.0 ! ! A19 A(2,12,13) 115.7271 -DE/DX = 0.0 ! ! A20 A(2,12,16) 125.2866 -DE/DX = 0.0 ! ! A21 A(13,12,16) 118.9817 -DE/DX = 0.0 ! ! A22 A(12,16,14) 121.6516 -DE/DX = 0.0 ! ! A23 A(12,16,15) 121.8702 -DE/DX = 0.0 ! ! A24 A(14,16,15) 116.4777 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 64.0625 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -58.4442 -DE/DX = 0.0 ! ! D4 D(5,1,2,3) -64.0625 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) 180.0 -DE/DX = 0.0 ! ! D6 D(5,1,2,12) 57.4933 -DE/DX = 0.0 ! ! D7 D(7,1,2,3) 58.4442 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) -57.4933 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 60.6755 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -118.5281 -DE/DX = 0.0 ! ! D12 D(4,1,7,8) -59.9728 -DE/DX = 0.0 ! ! D13 D(4,1,7,9) 120.8236 -DE/DX = 0.0 ! ! D14 D(5,1,7,8) -176.8942 -DE/DX = 0.0 ! ! D15 D(5,1,7,9) 3.9022 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -60.6755 -DE/DX = 0.0 ! ! D17 D(1,2,12,16) 118.5281 -DE/DX = 0.0 ! ! D18 D(3,2,12,13) 59.9728 -DE/DX = 0.0 ! ! D19 D(3,2,12,16) -120.8236 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 176.8942 -DE/DX = 0.0 ! ! D21 D(6,2,12,16) -3.9022 -DE/DX = 0.0 ! ! D22 D(1,7,9,10) -0.7139 -DE/DX = 0.0 ! ! D23 D(1,7,9,11) 179.5641 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -179.8937 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 0.3843 -DE/DX = 0.0 ! ! D26 D(2,12,16,14) 0.7139 -DE/DX = 0.0 ! ! D27 D(2,12,16,15) -179.5641 -DE/DX = 0.0 ! ! D28 D(13,12,16,14) 179.8937 -DE/DX = 0.0 ! ! D29 D(13,12,16,15) -0.3843 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559410 -0.178538 -0.504353 2 6 0 0.559410 0.178538 0.504353 3 1 0 0.243624 -0.160777 1.501615 4 1 0 -0.243624 0.160777 -1.501615 5 1 0 -0.668229 -1.269529 -0.562896 6 1 0 0.668229 1.269529 0.562896 7 6 0 -1.881119 0.445571 -0.149160 8 1 0 -1.896471 1.536843 -0.116598 9 6 0 -2.998076 -0.225108 0.135204 10 1 0 -3.031285 -1.312966 0.117634 11 1 0 -3.923392 0.283849 0.392083 12 6 0 1.881119 -0.445571 0.149160 13 1 0 1.896471 -1.536843 0.116598 14 1 0 3.031285 1.312966 -0.117634 15 1 0 3.923392 -0.283849 -0.392083 16 6 0 2.998076 0.225108 -0.135204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548143 0.000000 3 H 2.160806 1.099721 0.000000 4 H 1.099721 2.160806 3.059443 0.000000 5 H 1.097967 2.177847 2.514560 1.762741 0.000000 6 H 2.177847 1.097967 1.762741 2.514560 3.082263 7 C 1.504191 2.540583 2.758123 2.142809 2.140992 8 H 2.209213 2.874356 3.174985 2.558072 3.095721 9 C 2.521566 3.599292 3.518499 3.227242 2.646951 10 H 2.789975 3.907329 3.737375 3.544706 2.459480 11 H 3.511948 4.485444 4.335064 4.140282 3.731094 12 C 2.540583 1.504191 2.142809 2.758123 2.772202 13 H 2.874356 2.209213 2.558072 3.174985 2.666618 14 H 3.907329 2.789975 3.544706 3.737375 4.533646 15 H 4.485444 3.511948 4.140282 4.335064 4.699333 16 C 3.599292 2.521566 3.227242 3.518499 3.982292 6 7 8 9 10 6 H 0.000000 7 C 2.772202 0.000000 8 H 2.666618 1.091866 0.000000 9 C 3.982292 1.333517 2.093182 0.000000 10 H 4.533646 2.118139 3.076375 1.088507 0.000000 11 H 4.699333 2.118957 2.436629 1.086846 1.849594 12 C 2.140992 3.877829 4.274433 4.884193 4.988495 13 H 3.095721 4.274433 4.887570 5.067306 4.932839 14 H 2.459480 4.988495 4.932839 6.227583 6.611023 15 H 3.731094 5.855204 6.104230 6.941773 7.048860 16 C 2.646951 4.884193 5.067306 6.019108 6.227583 11 12 13 14 15 11 H 0.000000 12 C 5.855204 0.000000 13 H 6.104230 1.091866 0.000000 14 H 7.048860 2.118139 3.076375 0.000000 15 H 7.906278 2.118957 2.436629 1.849594 0.000000 16 C 6.941773 1.333517 2.093182 1.088507 1.086846 16 16 C 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559410 -0.178538 -0.504353 2 6 0 0.559410 0.178538 0.504353 3 1 0 0.243624 -0.160777 1.501615 4 1 0 -0.243624 0.160777 -1.501615 5 1 0 -0.668229 -1.269529 -0.562896 6 1 0 0.668229 1.269529 0.562896 7 6 0 -1.881119 0.445571 -0.149160 8 1 0 -1.896471 1.536843 -0.116598 9 6 0 -2.998076 -0.225108 0.135204 10 1 0 -3.031285 -1.312966 0.117634 11 1 0 -3.923392 0.283849 0.392083 12 6 0 1.881119 -0.445571 0.149160 13 1 0 1.896471 -1.536843 0.116598 14 1 0 3.031285 1.312966 -0.117634 15 1 0 3.923392 -0.283849 -0.392083 16 6 0 2.998076 0.225108 -0.135204 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706309 1.3349192 1.3145434 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18783 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37744 0.48796 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53182 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 0.70381 Alpha virt. eigenvalues -- 0.74650 0.76293 0.79363 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18920 1.30465 1.30976 1.33680 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48763 1.60917 1.62160 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94119 1.98940 1.99924 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35735 2.41820 2.46366 2.51928 Alpha virt. eigenvalues -- 2.59881 2.61735 2.78447 2.78811 2.85132 Alpha virt. eigenvalues -- 2.93619 4.10563 4.12836 4.18607 4.32167 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054573 0.351923 -0.043998 0.363102 0.367797 -0.038447 2 C 0.351923 5.054573 0.363102 -0.043998 -0.038447 0.367797 3 H -0.043998 0.363102 0.596268 0.006300 -0.004591 -0.035492 4 H 0.363102 -0.043998 0.006300 0.596268 -0.035492 -0.004591 5 H 0.367797 -0.038447 -0.004591 -0.035492 0.597700 0.005352 6 H -0.038447 0.367797 -0.035492 -0.004591 0.005352 0.597700 7 C 0.388354 -0.041045 0.000499 -0.032384 -0.037936 -0.002063 8 H -0.056889 -0.002103 -0.000168 -0.001959 0.005400 0.004040 9 C -0.032351 -0.001603 0.001655 0.000825 -0.006777 0.000082 10 H -0.012410 0.000191 0.000066 0.000154 0.007090 0.000020 11 H 0.004904 -0.000103 -0.000051 -0.000207 0.000054 0.000005 12 C -0.041045 0.388354 -0.032384 0.000499 -0.002063 -0.037936 13 H -0.002103 -0.056889 -0.001959 -0.000168 0.004040 0.005400 14 H 0.000191 -0.012410 0.000154 0.000066 0.000020 0.007090 15 H -0.000103 0.004904 -0.000207 -0.000051 0.000005 0.000054 16 C -0.001603 -0.032351 0.000825 0.001655 0.000082 -0.006777 7 8 9 10 11 12 1 C 0.388354 -0.056889 -0.032351 -0.012410 0.004904 -0.041045 2 C -0.041045 -0.002103 -0.001603 0.000191 -0.000103 0.388354 3 H 0.000499 -0.000168 0.001655 0.000066 -0.000051 -0.032384 4 H -0.032384 -0.001959 0.000825 0.000154 -0.000207 0.000499 5 H -0.037936 0.005400 -0.006777 0.007090 0.000054 -0.002063 6 H -0.002063 0.004040 0.000082 0.000020 0.000005 -0.037936 7 C 4.770364 0.367102 0.684998 -0.035273 -0.024702 0.003961 8 H 0.367102 0.610139 -0.047489 0.006120 -0.008201 0.000030 9 C 0.684998 -0.047489 5.007037 0.368722 0.365378 -0.000045 10 H -0.035273 0.006120 0.368722 0.574895 -0.043775 -0.000008 11 H -0.024702 -0.008201 0.365378 -0.043775 0.568443 0.000002 12 C 0.003961 0.000030 -0.000045 -0.000008 0.000002 4.770364 13 H 0.000030 0.000006 0.000000 0.000000 0.000000 0.367102 14 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035273 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024702 16 C -0.000045 0.000000 -0.000001 0.000000 0.000000 0.684998 13 14 15 16 1 C -0.002103 0.000191 -0.000103 -0.001603 2 C -0.056889 -0.012410 0.004904 -0.032351 3 H -0.001959 0.000154 -0.000207 0.000825 4 H -0.000168 0.000066 -0.000051 0.001655 5 H 0.004040 0.000020 0.000005 0.000082 6 H 0.005400 0.007090 0.000054 -0.006777 7 C 0.000030 -0.000008 0.000002 -0.000045 8 H 0.000006 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 -0.000001 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.367102 -0.035273 -0.024702 0.684998 13 H 0.610139 0.006120 -0.008201 -0.047489 14 H 0.006120 0.574895 -0.043775 0.368722 15 H -0.008201 -0.043775 0.568443 0.365378 16 C -0.047489 0.368722 0.365378 5.007037 Mulliken charges: 1 1 C -0.301896 2 C -0.301896 3 H 0.149982 4 H 0.149982 5 H 0.137767 6 H 0.137767 7 C -0.041854 8 H 0.123974 9 C -0.340432 10 H 0.134207 11 H 0.138252 12 C -0.041854 13 H 0.123974 14 H 0.134207 15 H 0.138252 16 C -0.340432 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014148 2 C -0.014148 7 C 0.082120 9 C -0.067973 12 C 0.082120 16 C -0.067973 Electronic spatial extent (au): = 926.1823 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3819 YY= -35.7636 ZZ= -40.5728 XY= -0.0857 XZ= -1.1518 YZ= -0.1039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1424 YY= 2.4758 ZZ= -2.3334 XY= -0.0857 XZ= -1.1518 YZ= -0.1039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.2695 YYYY= -100.1727 ZZZZ= -84.2138 XXXY= -8.1784 XXXZ= -27.9215 YYYX= -0.5077 YYYZ= -0.9527 ZZZX= 0.2419 ZZZY= -2.0413 XXYY= -187.2620 XXZZ= -215.7655 YYZZ= -33.3412 XXYZ= 1.7342 YYXZ= -0.3383 ZZXY= -0.8822 N-N= 2.114885916470D+02 E-N=-9.649438478383D+02 KE= 2.322230964257D+02 Symmetry AG KE= 1.176805863365D+02 Symmetry AU KE= 1.145425100893D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP60|FOpt|RB3LYP|6-31G(d)|C6H10|KR411|21-O ct-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required ||0,1|C,-0.5594095606,-0.1785381367,-0.5043526595|C,0.5594095606,0.178 5381367,0.5043526595|H,0.2436239109,-0.16077664,1.5016145743|H,-0.2436 239109,0.16077664,-1.5016145743|H,-0.6682287462,-1.2695294797,-0.56289 6209|H,0.6682287462,1.2695294797,0.562896209|C,-1.8811187582,0.4455707 823,-0.1491598303|H,-1.8964708747,1.5368432561,-0.1165978868|C,-2.9980 760801,-0.2251078005,0.1352044226|H,-3.0312849499,-1.3129663049,0.1176 344558|H,-3.9233922831,0.2838489887,0.3920829695|C,1.8811187582,-0.445 5707823,0.1491598303|H,1.8964708747,-1.5368432561,0.1165978868|H,3.031 2849499,1.3129663049,-0.1176344558|H,3.9233922831,-0.2838489887,-0.392 0829695|C,2.9980760801,0.2251078005,-0.1352044226||Version=EM64W-G09Re vD.01|State=1-AG|HF=-234.6117028|RMSD=7.868e-009|RMSF=1.314e-005|Dipol e=0.,0.,0.|Quadrupole=-0.1058896,1.8407045,-1.7348149,-0.0637186,-0.85 63577,-0.077213|PG=CI [X(C6H10)]||@ KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON Job cpu time: 0 days 0 hours 2 minutes 48.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 14:51:51 2013.