Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3984. 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 18-Jan-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\react_anti2_6_31gd _dft Default route: MaxDisk=10GB -------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine -------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.87023 -0.169 -0.45419 H -1.8903 -0.16513 -1.53092 C -0.54387 -0.52748 0.1696 H -0.64936 -0.60293 1.24658 H -0.21001 -1.49281 -0.19801 C 0.54387 0.52748 -0.1696 H 0.21001 1.49281 0.19801 H 0.64936 0.60293 -1.24658 C 1.87023 0.169 0.45419 H 1.8903 0.16513 1.53092 C 2.9563 -0.14646 -0.21898 H 2.97489 -0.15378 -1.29345 H 3.87301 -0.40782 0.27446 C -2.9563 0.14646 0.21898 H -2.97489 0.15378 1.29345 H -3.87301 0.40782 -0.27446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 estimate D2E/DX2 ! ! R2 R(1,3) 1.5089 estimate D2E/DX2 ! ! R3 R(1,14) 1.3161 estimate D2E/DX2 ! ! R4 R(3,4) 1.0848 estimate D2E/DX2 ! ! R5 R(3,5) 1.0856 estimate D2E/DX2 ! ! R6 R(3,6) 1.5528 estimate D2E/DX2 ! ! R7 R(6,7) 1.0856 estimate D2E/DX2 ! ! R8 R(6,8) 1.0848 estimate D2E/DX2 ! ! R9 R(6,9) 1.5089 estimate D2E/DX2 ! ! R10 R(9,10) 1.0769 estimate D2E/DX2 ! ! R11 R(9,11) 1.3161 estimate D2E/DX2 ! ! R12 R(11,12) 1.0747 estimate D2E/DX2 ! ! R13 R(11,13) 1.0734 estimate D2E/DX2 ! ! R14 R(14,15) 1.0747 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.5029 estimate D2E/DX2 ! ! A2 A(2,1,14) 119.6792 estimate D2E/DX2 ! ! A3 A(3,1,14) 124.8099 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.9666 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.9748 estimate D2E/DX2 ! ! A6 A(1,3,6) 111.3484 estimate D2E/DX2 ! ! A7 A(4,3,5) 107.7137 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4056 estimate D2E/DX2 ! ! A9 A(5,3,6) 108.3451 estimate D2E/DX2 ! ! A10 A(3,6,7) 108.3451 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.4056 estimate D2E/DX2 ! ! A12 A(3,6,9) 111.3484 estimate D2E/DX2 ! ! A13 A(7,6,8) 107.7137 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.9748 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.9666 estimate D2E/DX2 ! ! A16 A(6,9,10) 115.5029 estimate D2E/DX2 ! ! A17 A(6,9,11) 124.8099 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.6792 estimate D2E/DX2 ! ! A19 A(9,11,12) 121.8227 estimate D2E/DX2 ! ! A20 A(9,11,13) 121.8689 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.3081 estimate D2E/DX2 ! ! A22 A(1,14,15) 121.8227 estimate D2E/DX2 ! ! A23 A(1,14,16) 121.8689 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3081 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -174.2624 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -55.8059 estimate D2E/DX2 ! ! D3 D(2,1,3,6) 64.3016 estimate D2E/DX2 ! ! D4 D(14,1,3,4) 6.7716 estimate D2E/DX2 ! ! D5 D(14,1,3,5) 125.2282 estimate D2E/DX2 ! ! D6 D(14,1,3,6) -114.6644 estimate D2E/DX2 ! ! D7 D(2,1,14,15) -179.9997 estimate D2E/DX2 ! ! D8 D(2,1,14,16) 0.1817 estimate D2E/DX2 ! ! D9 D(3,1,14,15) -1.0739 estimate D2E/DX2 ! ! D10 D(3,1,14,16) 179.1075 estimate D2E/DX2 ! ! D11 D(1,3,6,7) 58.9346 estimate D2E/DX2 ! ! D12 D(1,3,6,8) -58.2377 estimate D2E/DX2 ! ! D13 D(1,3,6,9) 180.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) -62.8277 estimate D2E/DX2 ! ! D15 D(4,3,6,8) 180.0 estimate D2E/DX2 ! ! D16 D(4,3,6,9) 58.2377 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 180.0 estimate D2E/DX2 ! ! D18 D(5,3,6,8) 62.8277 estimate D2E/DX2 ! ! D19 D(5,3,6,9) -58.9346 estimate D2E/DX2 ! ! D20 D(3,6,9,10) -64.3016 estimate D2E/DX2 ! ! D21 D(3,6,9,11) 114.6644 estimate D2E/DX2 ! ! D22 D(7,6,9,10) 55.8059 estimate D2E/DX2 ! ! D23 D(7,6,9,11) -125.2282 estimate D2E/DX2 ! ! D24 D(8,6,9,10) 174.2624 estimate D2E/DX2 ! ! D25 D(8,6,9,11) -6.7716 estimate D2E/DX2 ! ! D26 D(6,9,11,12) 1.0739 estimate D2E/DX2 ! ! D27 D(6,9,11,13) -179.1075 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 179.9997 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -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 -1.870233 -0.169001 -0.454188 2 1 0 -1.890303 -0.165132 -1.530924 3 6 0 -0.543867 -0.527484 0.169598 4 1 0 -0.649359 -0.602934 1.246576 5 1 0 -0.210006 -1.492810 -0.198009 6 6 0 0.543867 0.527484 -0.169598 7 1 0 0.210006 1.492810 0.198009 8 1 0 0.649359 0.602934 -1.246576 9 6 0 1.870233 0.169001 0.454188 10 1 0 1.890303 0.165132 1.530924 11 6 0 2.956300 -0.146463 -0.218985 12 1 0 2.974889 -0.153780 -1.293452 13 1 0 3.873006 -0.407815 0.274457 14 6 0 -2.956300 0.146463 0.218985 15 1 0 -2.974889 0.153780 1.293452 16 1 0 -3.873006 0.407815 -0.274457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076930 0.000000 3 C 1.508928 2.199082 0.000000 4 H 2.138089 3.073453 1.084759 0.000000 5 H 2.138797 2.522457 1.085566 1.752637 0.000000 6 C 2.528629 2.873692 1.552796 2.169604 2.156553 7 H 2.741236 3.185793 2.156553 2.496026 3.040916 8 H 2.751746 2.668457 2.169604 3.058854 2.496026 9 C 3.863998 4.265436 2.528629 2.751746 2.741236 10 H 4.265436 4.876162 2.873692 2.668457 3.185793 11 C 4.832313 5.021064 3.542222 3.918802 3.440724 12 H 4.917296 4.870997 3.829074 4.448444 3.624438 13 H 5.794200 6.044338 4.419738 4.629781 4.251050 14 C 1.316138 2.072588 2.505289 2.634296 3.225404 15 H 2.092533 3.042224 2.763519 2.445997 3.546871 16 H 2.091918 2.416214 3.486422 3.705004 4.127444 6 7 8 9 10 6 C 0.000000 7 H 1.085566 0.000000 8 H 1.084759 1.752637 0.000000 9 C 1.508928 2.138797 2.138089 0.000000 10 H 2.199082 2.522457 3.073453 1.076930 0.000000 11 C 2.505289 3.225404 2.634296 1.316138 2.072588 12 H 2.763519 3.546871 2.445997 2.092533 3.042224 13 H 3.486422 4.127444 3.705004 2.091918 2.416214 14 C 3.542222 3.440724 3.918802 4.832313 5.021064 15 H 3.829074 3.624438 4.448444 4.917296 4.870997 16 H 4.419738 4.251050 4.629781 5.794200 6.044338 11 12 13 14 15 11 C 0.000000 12 H 1.074653 0.000000 13 H 1.073378 1.824688 0.000000 14 C 5.936030 6.128345 6.851987 0.000000 15 H 6.128345 6.495115 6.946036 1.074653 0.000000 16 H 6.851987 6.946036 7.808154 1.073378 1.824688 16 16 H 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 -1.870233 -0.169001 -0.454188 2 1 0 -1.890303 -0.165132 -1.530924 3 6 0 -0.543867 -0.527484 0.169598 4 1 0 -0.649359 -0.602934 1.246576 5 1 0 -0.210006 -1.492810 -0.198009 6 6 0 0.543867 0.527484 -0.169598 7 1 0 0.210006 1.492810 0.198009 8 1 0 0.649359 0.602934 -1.246576 9 6 0 1.870233 0.169001 0.454188 10 1 0 1.890303 0.165132 1.530924 11 6 0 2.956300 -0.146463 -0.218985 12 1 0 2.974889 -0.153780 -1.293452 13 1 0 3.873006 -0.407815 0.274457 14 6 0 -2.956300 0.146463 0.218985 15 1 0 -2.974889 0.153780 1.293452 16 1 0 -3.873006 0.407815 -0.274457 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9048987 1.3638680 1.3466458 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 213.0950486901 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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) = -234.609554296 A.U. after 12 cycles NFock= 12 Conv=0.51D-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 -10.18231 -10.17030 Alpha occ. eigenvalues -- -10.17030 -0.81016 -0.77125 -0.71179 -0.63158 Alpha occ. eigenvalues -- -0.55832 -0.54967 -0.47882 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38038 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32614 -0.26175 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03336 0.11078 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15612 0.16311 0.19169 0.19232 Alpha virt. eigenvalues -- 0.19683 0.20899 0.24100 0.29672 0.31577 Alpha virt. eigenvalues -- 0.37757 0.38180 0.48663 0.50989 0.53037 Alpha virt. eigenvalues -- 0.53214 0.54911 0.58119 0.60413 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67156 0.68470 0.69644 0.70106 Alpha virt. eigenvalues -- 0.75212 0.76898 0.79559 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90952 0.91332 0.94480 Alpha virt. eigenvalues -- 0.94559 0.96765 0.97902 1.00198 1.11372 Alpha virt. eigenvalues -- 1.18438 1.19742 1.31243 1.32496 1.34807 Alpha virt. eigenvalues -- 1.37439 1.47138 1.49152 1.60030 1.61916 Alpha virt. eigenvalues -- 1.68263 1.71865 1.75976 1.84561 1.91062 Alpha virt. eigenvalues -- 1.92667 1.95286 2.00600 2.00714 2.02946 Alpha virt. eigenvalues -- 2.10830 2.14554 2.21389 2.25219 2.26405 Alpha virt. eigenvalues -- 2.37025 2.38052 2.43404 2.47892 2.51596 Alpha virt. eigenvalues -- 2.61161 2.64067 2.79176 2.80635 2.87305 Alpha virt. eigenvalues -- 2.94870 4.11922 4.14381 4.19009 4.33368 Alpha virt. eigenvalues -- 4.40024 4.51779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.758316 0.368938 0.389208 -0.037338 -0.031322 -0.043170 2 H 0.368938 0.610594 -0.057387 0.005549 -0.002380 -0.001887 3 C 0.389208 -0.057387 5.051648 0.369322 0.364684 0.355117 4 H -0.037338 0.005549 0.369322 0.594863 -0.035781 -0.038309 5 H -0.031322 -0.002380 0.364684 -0.035781 0.592119 -0.043129 6 C -0.043170 -0.001887 0.355117 -0.038309 -0.043129 5.051648 7 H 0.000363 -0.000183 -0.043129 -0.004714 0.006383 0.364684 8 H -0.002162 0.003953 -0.038309 0.005538 -0.004714 0.369322 9 C 0.004244 0.000007 -0.043170 -0.002162 0.000363 0.389208 10 H 0.000007 0.000006 -0.001887 0.003953 -0.000183 -0.057387 11 C -0.000024 0.000001 -0.002432 0.000078 0.002030 -0.032577 12 H -0.000013 0.000000 0.000234 0.000025 0.000101 -0.013611 13 H 0.000002 0.000000 -0.000113 0.000005 -0.000066 0.005339 14 C 0.696100 -0.049096 -0.032577 -0.007218 0.001488 -0.002432 15 H -0.035490 0.006652 -0.013611 0.007240 0.000174 0.000234 16 H -0.024938 -0.008986 0.005339 0.000047 -0.000224 -0.000113 7 8 9 10 11 12 1 C 0.000363 -0.002162 0.004244 0.000007 -0.000024 -0.000013 2 H -0.000183 0.003953 0.000007 0.000006 0.000001 0.000000 3 C -0.043129 -0.038309 -0.043170 -0.001887 -0.002432 0.000234 4 H -0.004714 0.005538 -0.002162 0.003953 0.000078 0.000025 5 H 0.006383 -0.004714 0.000363 -0.000183 0.002030 0.000101 6 C 0.364684 0.369322 0.389208 -0.057387 -0.032577 -0.013611 7 H 0.592119 -0.035781 -0.031322 -0.002380 0.001488 0.000174 8 H -0.035781 0.594863 -0.037338 0.005549 -0.007218 0.007240 9 C -0.031322 -0.037338 4.758316 0.368938 0.696100 -0.035490 10 H -0.002380 0.005549 0.368938 0.610594 -0.049096 0.006652 11 C 0.001488 -0.007218 0.696100 -0.049096 4.993767 0.370516 12 H 0.000174 0.007240 -0.035490 0.006652 0.370516 0.575951 13 H -0.000224 0.000047 -0.024938 -0.008986 0.366701 -0.045749 14 C 0.002030 0.000078 -0.000024 0.000001 -0.000002 0.000000 15 H 0.000101 0.000025 -0.000013 0.000000 0.000000 0.000000 16 H -0.000066 0.000005 0.000002 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000002 0.696100 -0.035490 -0.024938 2 H 0.000000 -0.049096 0.006652 -0.008986 3 C -0.000113 -0.032577 -0.013611 0.005339 4 H 0.000005 -0.007218 0.007240 0.000047 5 H -0.000066 0.001488 0.000174 -0.000224 6 C 0.005339 -0.002432 0.000234 -0.000113 7 H -0.000224 0.002030 0.000101 -0.000066 8 H 0.000047 0.000078 0.000025 0.000005 9 C -0.024938 -0.000024 -0.000013 0.000002 10 H -0.008986 0.000001 0.000000 0.000000 11 C 0.366701 -0.000002 0.000000 0.000000 12 H -0.045749 0.000000 0.000000 0.000000 13 H 0.570543 0.000000 0.000000 0.000000 14 C 0.000000 4.993767 0.370516 0.366701 15 H 0.000000 0.370516 0.575951 -0.045749 16 H 0.000000 0.366701 -0.045749 0.570543 Mulliken charges: 1 1 C -0.042721 2 H 0.124220 3 C -0.302936 4 H 0.138900 5 H 0.150459 6 C -0.302936 7 H 0.150459 8 H 0.138900 9 C -0.042721 10 H 0.124220 11 C -0.339331 12 H 0.133971 13 H 0.137438 14 C -0.339331 15 H 0.133971 16 H 0.137438 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081499 3 C -0.013577 6 C -0.013577 9 C 0.081499 11 C -0.067922 14 C -0.067922 Electronic spatial extent (au): = 908.1848 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= -38.4335 YY= -40.3329 ZZ= -35.6270 XY= -1.2071 XZ= 0.1193 YZ= 0.2607 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3023 YY= -2.2018 ZZ= 2.5041 XY= -1.2071 XZ= 0.1193 YZ= 0.2607 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= -1014.9302 YYYY= -86.3378 ZZZZ= -98.7766 XXXY= -27.8199 XXXZ= 6.2933 YYYX= 0.0997 YYYZ= 1.1448 ZZZX= -0.9405 ZZZY= 0.2292 XXYY= -209.6614 XXZZ= -182.6378 YYZZ= -33.1642 XXYZ= -1.1660 YYXZ= 0.1612 ZZXY= -0.2598 N-N= 2.130950486901D+02 E-N=-9.683905590190D+02 KE= 2.325012004167D+02 Symmetry AG KE= 1.178147545155D+02 Symmetry AU KE= 1.146864459012D+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 0.019032012 -0.007170159 0.001580210 2 1 -0.000421498 0.000313925 -0.010240161 3 6 -0.003616807 0.012492178 -0.008491949 4 1 -0.000989724 -0.001394924 0.008112757 5 1 0.002815034 -0.007743381 -0.002107676 6 6 0.003616807 -0.012492178 0.008491949 7 1 -0.002815034 0.007743381 0.002107676 8 1 0.000989724 0.001394924 -0.008112757 9 6 -0.019032012 0.007170159 -0.001580210 10 1 0.000421498 -0.000313925 0.010240161 11 6 0.010352878 -0.002952569 -0.004741906 12 1 0.000139948 0.000034548 -0.010010240 13 1 0.008655579 -0.002540844 0.004422114 14 6 -0.010352878 0.002952569 0.004741906 15 1 -0.000139948 -0.000034548 0.010010240 16 1 -0.008655579 0.002540844 -0.004422114 ------------------------------------------------------------------- Cartesian Forces: Max 0.019032012 RMS 0.007196995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022393079 RMS 0.005331517 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 0.00648 0.00648 0.01715 0.01715 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27415 0.31458 0.31458 Eigenvalues --- 0.35330 0.35330 0.35425 0.35425 0.36368 Eigenvalues --- 0.36368 0.36648 0.36648 0.36806 0.36806 Eigenvalues --- 0.62903 0.62903 RFO step: Lambda=-4.26506923D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02374625 RMS(Int)= 0.00008877 Iteration 2 RMS(Cart)= 0.00009175 RMS(Int)= 0.00001740 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001740 ClnCor: largest displacement from symmetrization is 1.19D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03510 0.01025 0.00000 0.02785 0.02785 2.06295 R2 2.85146 -0.00055 0.00000 -0.00172 -0.00172 2.84974 R3 2.48714 0.02239 0.00000 0.03536 0.03536 2.52250 R4 2.04990 0.00825 0.00000 0.02300 0.02300 2.07290 R5 2.05142 0.00847 0.00000 0.02367 0.02367 2.07510 R6 2.93436 0.00012 0.00000 0.00044 0.00044 2.93480 R7 2.05142 0.00847 0.00000 0.02367 0.02367 2.07510 R8 2.04990 0.00825 0.00000 0.02300 0.02300 2.07290 R9 2.85146 -0.00055 0.00000 -0.00172 -0.00172 2.84974 R10 2.03510 0.01025 0.00000 0.02785 0.02785 2.06295 R11 2.48714 0.02239 0.00000 0.03536 0.03536 2.52250 R12 2.03080 0.01001 0.00000 0.02700 0.02700 2.05780 R13 2.02839 0.01004 0.00000 0.02698 0.02698 2.05537 R14 2.03080 0.01001 0.00000 0.02700 0.02700 2.05780 R15 2.02839 0.01004 0.00000 0.02698 0.02698 2.05537 A1 2.01591 -0.00050 0.00000 -0.00174 -0.00174 2.01417 A2 2.08880 -0.00110 0.00000 -0.00539 -0.00539 2.08341 A3 2.17834 0.00159 0.00000 0.00708 0.00708 2.18543 A4 1.91928 -0.00119 0.00000 -0.00424 -0.00431 1.91497 A5 1.91942 -0.00057 0.00000 -0.00076 -0.00077 1.91866 A6 1.94340 0.00303 0.00000 0.01629 0.01625 1.95965 A7 1.87996 -0.00008 0.00000 -0.00968 -0.00970 1.87026 A8 1.90949 -0.00024 0.00000 0.00243 0.00240 1.91189 A9 1.89098 -0.00106 0.00000 -0.00488 -0.00489 1.88609 A10 1.89098 -0.00106 0.00000 -0.00488 -0.00489 1.88609 A11 1.90949 -0.00024 0.00000 0.00243 0.00240 1.91189 A12 1.94340 0.00303 0.00000 0.01629 0.01625 1.95965 A13 1.87996 -0.00008 0.00000 -0.00968 -0.00970 1.87026 A14 1.91942 -0.00057 0.00000 -0.00076 -0.00077 1.91866 A15 1.91928 -0.00119 0.00000 -0.00424 -0.00431 1.91497 A16 2.01591 -0.00050 0.00000 -0.00174 -0.00174 2.01417 A17 2.17834 0.00159 0.00000 0.00708 0.00708 2.18543 A18 2.08880 -0.00110 0.00000 -0.00539 -0.00539 2.08341 A19 2.12621 -0.00023 0.00000 -0.00141 -0.00141 2.12480 A20 2.12701 0.00034 0.00000 0.00206 0.00206 2.12908 A21 2.02996 -0.00011 0.00000 -0.00066 -0.00066 2.02930 A22 2.12621 -0.00023 0.00000 -0.00141 -0.00141 2.12480 A23 2.12701 0.00034 0.00000 0.00206 0.00206 2.12908 A24 2.02996 -0.00011 0.00000 -0.00066 -0.00066 2.02930 D1 -3.04145 0.00054 0.00000 -0.00383 -0.00384 -3.04529 D2 -0.97400 -0.00063 0.00000 -0.01875 -0.01876 -0.99275 D3 1.12227 -0.00036 0.00000 -0.01483 -0.01482 1.10745 D4 0.11819 0.00060 0.00000 -0.00099 -0.00100 0.11718 D5 2.18564 -0.00056 0.00000 -0.01592 -0.01592 2.16972 D6 -2.00127 -0.00030 0.00000 -0.01200 -0.01199 -2.01326 D7 -3.14159 -0.00005 0.00000 -0.00069 -0.00069 3.14091 D8 0.00317 -0.00003 0.00000 -0.00020 -0.00020 0.00297 D9 -0.01874 -0.00011 0.00000 -0.00359 -0.00359 -0.02233 D10 3.12601 -0.00009 0.00000 -0.00310 -0.00310 3.12291 D11 1.02860 -0.00049 0.00000 -0.00600 -0.00598 1.02263 D12 -1.01644 0.00033 0.00000 0.00700 0.00704 -1.00940 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09655 -0.00082 0.00000 -0.01300 -0.01301 -1.10956 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.01644 -0.00033 0.00000 -0.00700 -0.00704 1.00940 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09655 0.00082 0.00000 0.01300 0.01301 1.10956 D19 -1.02860 0.00049 0.00000 0.00600 0.00598 -1.02263 D20 -1.12227 0.00036 0.00000 0.01483 0.01482 -1.10745 D21 2.00127 0.00030 0.00000 0.01200 0.01199 2.01326 D22 0.97400 0.00063 0.00000 0.01875 0.01876 0.99275 D23 -2.18564 0.00056 0.00000 0.01592 0.01592 -2.16972 D24 3.04145 -0.00054 0.00000 0.00383 0.00384 3.04529 D25 -0.11819 -0.00060 0.00000 0.00099 0.00100 -0.11718 D26 0.01874 0.00011 0.00000 0.00359 0.00359 0.02233 D27 -3.12601 0.00009 0.00000 0.00310 0.00310 -3.12291 D28 3.14159 0.00005 0.00000 0.00069 0.00069 -3.14091 D29 -0.00317 0.00003 0.00000 0.00020 0.00020 -0.00297 Item Value Threshold Converged? Maximum Force 0.022393 0.000450 NO RMS Force 0.005332 0.000300 NO Maximum Displacement 0.078385 0.001800 NO RMS Displacement 0.023712 0.001200 NO Predicted change in Energy=-2.159674D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879453 -0.167576 -0.452301 2 1 0 -1.898204 -0.158574 -1.543770 3 6 0 -0.551349 -0.520024 0.169016 4 1 0 -0.661031 -0.597834 1.257674 5 1 0 -0.216904 -1.501000 -0.193810 6 6 0 0.551349 0.520024 -0.169016 7 1 0 0.216904 1.501000 0.193810 8 1 0 0.661031 0.597834 -1.257674 9 6 0 1.879453 0.167576 0.452301 10 1 0 1.898204 0.158574 1.543770 11 6 0 2.986854 -0.145411 -0.224105 12 1 0 3.011676 -0.148162 -1.312760 13 1 0 3.914486 -0.408337 0.279242 14 6 0 -2.986854 0.145411 0.224105 15 1 0 -3.011676 0.148162 1.312760 16 1 0 -3.914486 0.408337 -0.279242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091668 0.000000 3 C 1.508017 2.208687 0.000000 4 H 2.143289 3.093806 1.096933 0.000000 5 H 2.146836 2.539934 1.098094 1.766286 0.000000 6 C 2.542015 2.889767 1.553031 2.180577 2.162259 7 H 2.756142 3.201102 2.162259 2.511509 3.057850 8 H 2.772821 2.683968 2.180577 3.082928 2.511509 9 C 3.880722 4.285016 2.542015 2.772821 2.756142 10 H 4.285016 4.903692 2.889767 2.683968 3.201102 11 C 4.871705 5.060186 3.579631 3.963259 3.478880 12 H 4.966278 4.915323 3.876737 4.505343 3.675044 13 H 5.844899 6.096976 4.468591 4.682798 4.299544 14 C 1.334849 2.098320 2.525376 2.651440 3.249300 15 H 2.120627 3.081180 2.794250 2.466795 3.577743 16 H 2.122024 2.446592 3.517596 3.736236 4.162328 6 7 8 9 10 6 C 0.000000 7 H 1.098094 0.000000 8 H 1.096933 1.766286 0.000000 9 C 1.508017 2.146836 2.143289 0.000000 10 H 2.208687 2.539934 3.093806 1.091668 0.000000 11 C 2.525376 3.249300 2.651440 1.334849 2.098320 12 H 2.794250 3.577743 2.466795 2.120627 3.081180 13 H 3.517596 4.162328 3.736236 2.122024 2.446592 14 C 3.579631 3.478880 3.963259 4.871705 5.060186 15 H 3.876737 3.675044 4.505343 4.966278 4.915323 16 H 4.468591 4.299544 4.682798 5.844899 6.096976 11 12 13 14 15 11 C 0.000000 12 H 1.088942 0.000000 13 H 1.087653 1.848574 0.000000 14 C 5.997555 6.199234 6.923740 0.000000 15 H 6.199234 6.577381 7.024925 1.088942 0.000000 16 H 6.923740 7.024925 7.891240 1.087653 1.848574 16 16 H 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 -1.879453 -0.167576 -0.452301 2 1 0 -1.898204 -0.158574 -1.543770 3 6 0 -0.551349 -0.520024 0.169016 4 1 0 -0.661031 -0.597834 1.257674 5 1 0 -0.216904 -1.501000 -0.193810 6 6 0 0.551349 0.520024 -0.169016 7 1 0 0.216904 1.501000 0.193810 8 1 0 0.661031 0.597834 -1.257674 9 6 0 1.879453 0.167576 0.452301 10 1 0 1.898204 0.158574 1.543770 11 6 0 2.986854 -0.145411 -0.224105 12 1 0 3.011676 -0.148162 -1.312760 13 1 0 3.914486 -0.408337 0.279242 14 6 0 -2.986854 0.145411 0.224105 15 1 0 -3.011676 0.148162 1.312760 16 1 0 -3.914486 0.408337 -0.279242 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8667456 1.3407180 1.3226041 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 211.4160124799 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\nk2413\Desktop\Computation lab Yr 3\react_anti2_6_31gd_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000072 -0.000327 0.000107 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -234.611618531 A.U. after 11 cycles NFock= 11 Conv=0.18D-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 0.000946789 -0.000343417 0.001797319 2 1 -0.000667167 0.000383217 -0.000003318 3 6 -0.001037567 0.002974926 -0.001730440 4 1 0.000190748 -0.000371411 0.000442363 5 1 -0.000044037 -0.000770477 0.000275467 6 6 0.001037567 -0.002974926 0.001730440 7 1 0.000044037 0.000770477 -0.000275467 8 1 -0.000190748 0.000371411 -0.000442363 9 6 -0.000946789 0.000343417 -0.001797319 10 1 0.000667167 -0.000383217 0.000003318 11 6 -0.000551983 0.000251814 0.000963456 12 1 -0.000346905 0.000038758 0.000285166 13 1 -0.000527058 0.000313456 0.000035844 14 6 0.000551983 -0.000251814 -0.000963456 15 1 0.000346905 -0.000038758 -0.000285166 16 1 0.000527058 -0.000313456 -0.000035844 ------------------------------------------------------------------- Cartesian Forces: Max 0.002974926 RMS 0.000928173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001975417 RMS 0.000581835 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= -2.06D-03 DEPred=-2.16D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.3764D-01 Trust test= 9.56D-01 RLast= 1.13D-01 DXMaxT set to 3.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00645 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05359 0.05417 0.09242 0.09253 Eigenvalues --- 0.12787 0.12804 0.15913 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21835 0.21956 Eigenvalues --- 0.22001 0.22005 0.27322 0.30855 0.31458 Eigenvalues --- 0.34859 0.35330 0.35393 0.35425 0.36368 Eigenvalues --- 0.36371 0.36648 0.36699 0.36806 0.37722 Eigenvalues --- 0.62903 0.67121 RFO step: Lambda=-9.94732400D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01780. Iteration 1 RMS(Cart)= 0.00897737 RMS(Int)= 0.00003484 Iteration 2 RMS(Cart)= 0.00004780 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 ClnCor: largest displacement from symmetrization is 6.38D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06295 0.00002 -0.00050 0.00111 0.00061 2.06357 R2 2.84974 -0.00184 0.00003 -0.00582 -0.00579 2.84395 R3 2.52250 -0.00198 -0.00063 -0.00173 -0.00236 2.52014 R4 2.07290 0.00045 -0.00041 0.00211 0.00170 2.07461 R5 2.07510 0.00058 -0.00042 0.00253 0.00210 2.07720 R6 2.93480 -0.00154 -0.00001 -0.00549 -0.00550 2.92931 R7 2.07510 0.00058 -0.00042 0.00253 0.00210 2.07720 R8 2.07290 0.00045 -0.00041 0.00211 0.00170 2.07461 R9 2.84974 -0.00184 0.00003 -0.00582 -0.00579 2.84395 R10 2.06295 0.00002 -0.00050 0.00111 0.00061 2.06357 R11 2.52250 -0.00198 -0.00063 -0.00173 -0.00236 2.52014 R12 2.05780 -0.00029 -0.00048 0.00024 -0.00024 2.05757 R13 2.05537 -0.00051 -0.00048 -0.00033 -0.00081 2.05456 R14 2.05780 -0.00029 -0.00048 0.00024 -0.00024 2.05757 R15 2.05537 -0.00051 -0.00048 -0.00033 -0.00081 2.05456 A1 2.01417 0.00077 0.00003 0.00465 0.00468 2.01885 A2 2.08341 -0.00077 0.00010 -0.00490 -0.00480 2.07860 A3 2.18543 0.00000 -0.00013 0.00030 0.00017 2.18560 A4 1.91497 0.00003 0.00008 0.00122 0.00130 1.91627 A5 1.91866 -0.00021 0.00001 -0.00111 -0.00110 1.91756 A6 1.95965 0.00036 -0.00029 0.00339 0.00310 1.96275 A7 1.87026 -0.00024 0.00017 -0.00541 -0.00524 1.86502 A8 1.91189 -0.00009 -0.00004 0.00031 0.00026 1.91215 A9 1.88609 0.00012 0.00009 0.00117 0.00126 1.88734 A10 1.88609 0.00012 0.00009 0.00117 0.00126 1.88734 A11 1.91189 -0.00009 -0.00004 0.00031 0.00026 1.91215 A12 1.95965 0.00036 -0.00029 0.00339 0.00310 1.96275 A13 1.87026 -0.00024 0.00017 -0.00541 -0.00524 1.86502 A14 1.91866 -0.00021 0.00001 -0.00111 -0.00110 1.91756 A15 1.91497 0.00003 0.00008 0.00122 0.00130 1.91627 A16 2.01417 0.00077 0.00003 0.00465 0.00468 2.01885 A17 2.18543 0.00000 -0.00013 0.00030 0.00017 2.18560 A18 2.08341 -0.00077 0.00010 -0.00490 -0.00480 2.07860 A19 2.12480 -0.00025 0.00003 -0.00161 -0.00159 2.12321 A20 2.12908 -0.00019 -0.00004 -0.00107 -0.00111 2.12796 A21 2.02930 0.00044 0.00001 0.00268 0.00269 2.03199 A22 2.12480 -0.00025 0.00003 -0.00161 -0.00159 2.12321 A23 2.12908 -0.00019 -0.00004 -0.00107 -0.00111 2.12796 A24 2.02930 0.00044 0.00001 0.00268 0.00269 2.03199 D1 -3.04529 0.00010 0.00007 -0.01109 -0.01102 -3.05631 D2 -0.99275 -0.00030 0.00033 -0.01761 -0.01727 -1.01003 D3 1.10745 -0.00005 0.00026 -0.01466 -0.01439 1.09306 D4 0.11718 0.00005 0.00002 -0.01431 -0.01429 0.10289 D5 2.16972 -0.00035 0.00028 -0.02083 -0.02055 2.14917 D6 -2.01326 -0.00010 0.00021 -0.01787 -0.01767 -2.03092 D7 3.14091 0.00001 0.00001 -0.00031 -0.00029 3.14062 D8 0.00297 0.00010 0.00000 0.00246 0.00247 0.00543 D9 -0.02233 0.00008 0.00006 0.00314 0.00319 -0.01914 D10 3.12291 0.00017 0.00006 0.00590 0.00595 3.12886 D11 1.02263 -0.00005 0.00011 -0.00155 -0.00144 1.02118 D12 -1.00940 0.00022 -0.00013 0.00407 0.00395 -1.00545 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.10956 -0.00027 0.00023 -0.00562 -0.00539 -1.11496 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.00940 -0.00022 0.00013 -0.00407 -0.00395 1.00545 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.10956 0.00027 -0.00023 0.00562 0.00539 1.11496 D19 -1.02263 0.00005 -0.00011 0.00155 0.00144 -1.02118 D20 -1.10745 0.00005 -0.00026 0.01466 0.01439 -1.09306 D21 2.01326 0.00010 -0.00021 0.01787 0.01767 2.03092 D22 0.99275 0.00030 -0.00033 0.01761 0.01727 1.01003 D23 -2.16972 0.00035 -0.00028 0.02083 0.02055 -2.14917 D24 3.04529 -0.00010 -0.00007 0.01109 0.01102 3.05631 D25 -0.11718 -0.00005 -0.00002 0.01431 0.01429 -0.10289 D26 0.02233 -0.00008 -0.00006 -0.00314 -0.00319 0.01914 D27 -3.12291 -0.00017 -0.00006 -0.00590 -0.00595 -3.12886 D28 -3.14091 -0.00001 -0.00001 0.00031 0.00029 -3.14062 D29 -0.00297 -0.00010 0.00000 -0.00246 -0.00247 -0.00543 Item Value Threshold Converged? Maximum Force 0.001975 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.025840 0.001800 NO RMS Displacement 0.008978 0.001200 NO Predicted change in Energy=-5.130082D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.878305 -0.161147 -0.450263 2 1 0 -1.899045 -0.144900 -1.541939 3 6 0 -0.554033 -0.514161 0.171480 4 1 0 -0.662811 -0.587426 1.261453 5 1 0 -0.226166 -1.501550 -0.183238 6 6 0 0.554033 0.514161 -0.171480 7 1 0 0.226166 1.501550 0.183238 8 1 0 0.662811 0.587426 -1.261453 9 6 0 1.878305 0.161147 0.450263 10 1 0 1.899045 0.144900 1.541939 11 6 0 2.988055 -0.142669 -0.224012 12 1 0 3.014390 -0.138674 -1.312502 13 1 0 3.915182 -0.401513 0.281451 14 6 0 -2.988055 0.142669 0.224012 15 1 0 -3.014390 0.138674 1.312502 16 1 0 -3.915182 0.401513 -0.281451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091993 0.000000 3 C 1.504953 2.209348 0.000000 4 H 2.142222 3.095659 1.097834 0.000000 5 H 2.144189 2.546584 1.099208 1.764486 0.000000 6 C 2.539691 2.886192 1.550122 2.178875 2.161466 7 H 2.755845 3.194300 2.161466 2.513294 3.059005 8 H 2.770498 2.679194 2.178875 3.082629 2.513294 9 C 3.876461 4.281461 2.539691 2.770498 2.755845 10 H 4.281461 4.900997 2.886192 2.679194 3.194300 11 C 4.871652 5.061687 3.583406 3.966514 3.489904 12 H 4.968142 4.918793 3.882890 4.510923 3.692407 13 H 5.844457 6.098839 4.471986 4.685401 4.310078 14 C 1.333602 2.094569 2.521636 2.648789 3.239959 15 H 2.118472 3.077701 2.789531 2.461657 3.563954 16 H 2.119894 2.439714 3.512966 3.733158 4.152124 6 7 8 9 10 6 C 0.000000 7 H 1.099208 0.000000 8 H 1.097834 1.764486 0.000000 9 C 1.504953 2.144189 2.142222 0.000000 10 H 2.209348 2.546584 3.095659 1.091993 0.000000 11 C 2.521636 3.239959 2.648789 1.333602 2.094569 12 H 2.789531 3.563954 2.461657 2.118472 3.077701 13 H 3.512966 4.152124 3.733158 2.119894 2.439714 14 C 3.583406 3.489904 3.966514 4.871652 5.061687 15 H 3.882890 3.692407 4.510923 4.968142 4.918793 16 H 4.471986 4.310078 4.685401 5.844457 6.098839 11 12 13 14 15 11 C 0.000000 12 H 1.088817 0.000000 13 H 1.087225 1.849648 0.000000 14 C 5.999669 6.202368 6.924890 0.000000 15 H 6.202368 6.581319 7.026652 1.088817 0.000000 16 H 6.924890 7.026652 7.891534 1.087225 1.849648 16 16 H 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 -1.878305 -0.161147 -0.450263 2 1 0 -1.899045 -0.144900 -1.541939 3 6 0 -0.554033 -0.514161 0.171480 4 1 0 -0.662811 -0.587426 1.261453 5 1 0 -0.226166 -1.501550 -0.183238 6 6 0 0.554033 0.514161 -0.171480 7 1 0 0.226166 1.501550 0.183238 8 1 0 0.662811 0.587426 -1.261453 9 6 0 1.878305 0.161147 0.450263 10 1 0 1.899045 0.144900 1.541939 11 6 0 2.988055 -0.142669 -0.224012 12 1 0 3.014390 -0.138674 -1.312502 13 1 0 3.915182 -0.401513 0.281451 14 6 0 -2.988055 0.142669 0.224012 15 1 0 -3.014390 0.138674 1.312502 16 1 0 -3.915182 0.401513 -0.281451 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0097520 1.3408971 1.3220169 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 211.5662555500 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\nk2413\Desktop\Computation lab Yr 3\react_anti2_6_31gd_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000186 -0.000082 0.000186 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -234.611686509 A.U. after 9 cycles NFock= 9 Conv=0.73D-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 0.000284583 -0.000181774 0.000296851 2 1 -0.000113465 0.000186642 0.000136593 3 6 -0.000118938 0.000958655 -0.000552648 4 1 0.000019881 -0.000096656 -0.000016236 5 1 -0.000048795 -0.000194411 0.000182679 6 6 0.000118938 -0.000958655 0.000552648 7 1 0.000048795 0.000194411 -0.000182679 8 1 -0.000019881 0.000096656 0.000016236 9 6 -0.000284583 0.000181774 -0.000296851 10 1 0.000113465 -0.000186642 -0.000136593 11 6 0.000273997 0.000123006 0.000060542 12 1 -0.000070469 -0.000052378 0.000193067 13 1 -0.000233461 0.000098197 -0.000049736 14 6 -0.000273997 -0.000123006 -0.000060542 15 1 0.000070469 0.000052378 -0.000193067 16 1 0.000233461 -0.000098197 0.000049736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958655 RMS 0.000273566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406938 RMS 0.000141851 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= -6.80D-05 DEPred=-5.13D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 6.04D-02 DXNew= 5.6784D-01 1.8121D-01 Trust test= 1.33D+00 RLast= 6.04D-02 DXMaxT set to 3.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00470 0.00648 0.01703 0.01707 Eigenvalues --- 0.03146 0.03198 0.03198 0.03221 0.04058 Eigenvalues --- 0.04059 0.04992 0.05405 0.09175 0.09292 Eigenvalues --- 0.12813 0.12880 0.15569 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16035 0.21284 0.21947 Eigenvalues --- 0.22000 0.22034 0.27178 0.31458 0.31862 Eigenvalues --- 0.35056 0.35330 0.35425 0.35482 0.36368 Eigenvalues --- 0.36433 0.36648 0.36713 0.36806 0.37344 Eigenvalues --- 0.62903 0.68142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.74374062D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51102 -0.51102 Iteration 1 RMS(Cart)= 0.01158270 RMS(Int)= 0.00004759 Iteration 2 RMS(Cart)= 0.00006720 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 ClnCor: largest displacement from symmetrization is 1.35D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06357 -0.00013 0.00031 -0.00045 -0.00013 2.06344 R2 2.84395 -0.00031 -0.00296 0.00056 -0.00240 2.84155 R3 2.52014 -0.00017 -0.00120 0.00086 -0.00034 2.51980 R4 2.07461 -0.00001 0.00087 -0.00039 0.00048 2.07508 R5 2.07720 0.00010 0.00108 -0.00004 0.00103 2.07823 R6 2.92931 -0.00041 -0.00281 -0.00027 -0.00308 2.92622 R7 2.07720 0.00010 0.00108 -0.00004 0.00103 2.07823 R8 2.07461 -0.00001 0.00087 -0.00039 0.00048 2.07508 R9 2.84395 -0.00031 -0.00296 0.00056 -0.00240 2.84155 R10 2.06357 -0.00013 0.00031 -0.00045 -0.00013 2.06344 R11 2.52014 -0.00017 -0.00120 0.00086 -0.00034 2.51980 R12 2.05757 -0.00019 -0.00012 -0.00041 -0.00053 2.05704 R13 2.05456 -0.00025 -0.00041 -0.00041 -0.00082 2.05374 R14 2.05757 -0.00019 -0.00012 -0.00041 -0.00053 2.05704 R15 2.05456 -0.00025 -0.00041 -0.00041 -0.00082 2.05374 A1 2.01885 0.00009 0.00239 -0.00065 0.00174 2.02059 A2 2.07860 -0.00024 -0.00245 -0.00044 -0.00289 2.07571 A3 2.18560 0.00015 0.00009 0.00109 0.00118 2.18678 A4 1.91627 -0.00012 0.00066 -0.00107 -0.00041 1.91585 A5 1.91756 -0.00010 -0.00056 -0.00012 -0.00068 1.91687 A6 1.96275 0.00033 0.00158 0.00213 0.00371 1.96645 A7 1.86502 -0.00007 -0.00268 -0.00135 -0.00403 1.86099 A8 1.91215 -0.00003 0.00013 0.00041 0.00054 1.91269 A9 1.88734 -0.00004 0.00064 -0.00016 0.00048 1.88782 A10 1.88734 -0.00004 0.00064 -0.00016 0.00048 1.88782 A11 1.91215 -0.00003 0.00013 0.00041 0.00054 1.91269 A12 1.96275 0.00033 0.00158 0.00213 0.00371 1.96645 A13 1.86502 -0.00007 -0.00268 -0.00135 -0.00403 1.86099 A14 1.91756 -0.00010 -0.00056 -0.00012 -0.00068 1.91687 A15 1.91627 -0.00012 0.00066 -0.00107 -0.00041 1.91585 A16 2.01885 0.00009 0.00239 -0.00065 0.00174 2.02059 A17 2.18560 0.00015 0.00009 0.00109 0.00118 2.18678 A18 2.07860 -0.00024 -0.00245 -0.00044 -0.00289 2.07571 A19 2.12321 -0.00002 -0.00081 0.00038 -0.00043 2.12278 A20 2.12796 -0.00007 -0.00057 -0.00019 -0.00076 2.12720 A21 2.03199 0.00008 0.00137 -0.00018 0.00120 2.03319 A22 2.12321 -0.00002 -0.00081 0.00038 -0.00043 2.12278 A23 2.12796 -0.00007 -0.00057 -0.00019 -0.00076 2.12720 A24 2.03199 0.00008 0.00137 -0.00018 0.00120 2.03319 D1 -3.05631 0.00003 -0.00563 -0.01128 -0.01691 -3.07322 D2 -1.01003 -0.00017 -0.00883 -0.01362 -0.02245 -1.03248 D3 1.09306 -0.00007 -0.00735 -0.01250 -0.01986 1.07321 D4 0.10289 0.00002 -0.00730 -0.01154 -0.01885 0.08404 D5 2.14917 -0.00019 -0.01050 -0.01389 -0.02439 2.12478 D6 -2.03092 -0.00009 -0.00903 -0.01277 -0.02180 -2.05272 D7 3.14062 0.00005 -0.00015 0.00210 0.00195 -3.14062 D8 0.00543 0.00002 0.00126 -0.00033 0.00093 0.00636 D9 -0.01914 0.00007 0.00163 0.00237 0.00400 -0.01514 D10 3.12886 0.00004 0.00304 -0.00006 0.00298 3.13184 D11 1.02118 -0.00006 -0.00074 -0.00110 -0.00184 1.01934 D12 -1.00545 0.00006 0.00202 0.00038 0.00240 -1.00305 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11496 -0.00011 -0.00276 -0.00148 -0.00424 -1.11920 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.00545 -0.00006 -0.00202 -0.00038 -0.00240 1.00305 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11496 0.00011 0.00276 0.00148 0.00424 1.11920 D19 -1.02118 0.00006 0.00074 0.00110 0.00184 -1.01934 D20 -1.09306 0.00007 0.00735 0.01250 0.01986 -1.07321 D21 2.03092 0.00009 0.00903 0.01277 0.02180 2.05272 D22 1.01003 0.00017 0.00883 0.01362 0.02245 1.03248 D23 -2.14917 0.00019 0.01050 0.01389 0.02439 -2.12478 D24 3.05631 -0.00003 0.00563 0.01128 0.01691 3.07322 D25 -0.10289 -0.00002 0.00730 0.01154 0.01885 -0.08404 D26 0.01914 -0.00007 -0.00163 -0.00237 -0.00400 0.01514 D27 -3.12886 -0.00004 -0.00304 0.00006 -0.00298 -3.13184 D28 -3.14062 -0.00005 0.00015 -0.00210 -0.00195 3.14062 D29 -0.00543 -0.00002 -0.00126 0.00033 -0.00093 -0.00636 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.031748 0.001800 NO RMS Displacement 0.011575 0.001200 NO Predicted change in Energy=-1.685121D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879920 -0.154193 -0.447282 2 1 0 -1.899102 -0.128100 -1.538725 3 6 0 -0.557557 -0.507869 0.175082 4 1 0 -0.666183 -0.573862 1.265787 5 1 0 -0.236776 -1.501618 -0.169912 6 6 0 0.557557 0.507869 -0.175082 7 1 0 0.236776 1.501618 0.169912 8 1 0 0.666183 0.573862 -1.265787 9 6 0 1.879920 0.154193 0.447282 10 1 0 1.899102 0.128100 1.538725 11 6 0 2.993964 -0.138208 -0.224596 12 1 0 3.024011 -0.126606 -1.312656 13 1 0 3.919725 -0.395457 0.283245 14 6 0 -2.993964 0.138208 0.224596 15 1 0 -3.024011 0.126606 1.312656 16 1 0 -3.919725 0.395457 -0.283245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091923 0.000000 3 C 1.503684 2.209321 0.000000 4 H 2.141001 3.095816 1.098086 0.000000 5 H 2.142991 2.554120 1.099753 1.762484 0.000000 6 C 2.540416 2.880825 1.548489 2.178023 2.160794 7 H 2.757361 3.183927 2.160794 2.514735 3.059273 8 H 2.771761 2.673562 2.178023 3.082424 2.514735 9 C 3.877079 4.278425 2.540416 2.771761 2.757361 10 H 4.278425 4.895170 2.880825 2.673562 3.183927 11 C 4.878995 5.066472 3.593006 3.975891 3.507072 12 H 4.979777 4.928301 3.896967 4.523930 3.718770 13 H 5.850449 6.103261 4.479998 4.693375 4.324978 14 C 1.333421 2.092592 2.521100 2.647581 3.232144 15 H 2.117823 3.075820 2.789270 2.460123 3.552154 16 H 2.118921 2.435827 3.511443 3.731570 4.144375 6 7 8 9 10 6 C 0.000000 7 H 1.099753 0.000000 8 H 1.098086 1.762484 0.000000 9 C 1.503684 2.142991 2.141001 0.000000 10 H 2.209321 2.554120 3.095816 1.091923 0.000000 11 C 2.521100 3.232144 2.647581 1.333421 2.092592 12 H 2.789270 3.552154 2.460123 2.117823 3.075820 13 H 3.511443 4.144375 3.731570 2.118921 2.435827 14 C 3.593006 3.507072 3.975891 4.878995 5.066472 15 H 3.896967 3.718770 4.523930 4.979777 4.928301 16 H 4.479998 4.324978 4.693375 5.850449 6.103261 11 12 13 14 15 11 C 0.000000 12 H 1.088537 0.000000 13 H 1.086790 1.849726 0.000000 14 C 6.011111 6.216856 6.934503 0.000000 15 H 6.216856 6.598102 7.039013 1.088537 0.000000 16 H 6.934503 7.039013 7.899583 1.086790 1.849726 16 16 H 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 -1.879920 -0.154193 -0.447282 2 1 0 -1.899102 -0.128100 -1.538725 3 6 0 -0.557557 -0.507869 0.175082 4 1 0 -0.666183 -0.573862 1.265787 5 1 0 -0.236776 -1.501618 -0.169912 6 6 0 0.557557 0.507869 -0.175082 7 1 0 0.236776 1.501618 0.169912 8 1 0 0.666183 0.573862 -1.265787 9 6 0 1.879920 0.154193 0.447282 10 1 0 1.899102 0.128100 1.538725 11 6 0 2.993964 -0.138208 -0.224596 12 1 0 3.024011 -0.126606 -1.312656 13 1 0 3.919725 -0.395457 0.283245 14 6 0 -2.993964 0.138208 0.224596 15 1 0 -3.024011 0.126606 1.312656 16 1 0 -3.919725 0.395457 -0.283245 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1767427 1.3373609 1.3176419 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 211.5455199287 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\nk2413\Desktop\Computation lab Yr 3\react_anti2_6_31gd_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000168 -0.000181 0.000102 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -234.611706238 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 -0.000194661 0.000146193 -0.000249919 2 1 0.000114766 0.000018681 0.000030440 3 6 0.000325437 -0.000255546 0.000224489 4 1 -0.000022050 0.000079591 -0.000068165 5 1 -0.000067236 0.000047787 -0.000000714 6 6 -0.000325437 0.000255546 -0.000224489 7 1 0.000067236 -0.000047787 0.000000714 8 1 0.000022050 -0.000079591 0.000068165 9 6 0.000194661 -0.000146193 0.000249919 10 1 -0.000114766 -0.000018681 -0.000030440 11 6 0.000031464 0.000067044 -0.000151021 12 1 0.000048956 -0.000032119 0.000003274 13 1 0.000037186 0.000017035 0.000000392 14 6 -0.000031464 -0.000067044 0.000151021 15 1 -0.000048956 0.000032119 -0.000003274 16 1 -0.000037186 -0.000017035 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325437 RMS 0.000130616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229989 RMS 0.000063901 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= -1.97D-05 DEPred=-1.69D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.38D-02 DXNew= 5.6784D-01 2.2148D-01 Trust test= 1.17D+00 RLast= 7.38D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00323 0.00648 0.01693 0.01703 Eigenvalues --- 0.03127 0.03198 0.03198 0.03223 0.04028 Eigenvalues --- 0.04030 0.05393 0.05422 0.09193 0.09334 Eigenvalues --- 0.12841 0.12907 0.15938 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16884 0.21792 0.21943 Eigenvalues --- 0.22000 0.22038 0.27210 0.31458 0.33656 Eigenvalues --- 0.35277 0.35330 0.35425 0.35802 0.36368 Eigenvalues --- 0.36524 0.36648 0.36754 0.36806 0.37469 Eigenvalues --- 0.62903 0.69581 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.94083688D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35793 -0.48190 0.12396 Iteration 1 RMS(Cart)= 0.00600403 RMS(Int)= 0.00001205 Iteration 2 RMS(Cart)= 0.00001779 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 ClnCor: largest displacement from symmetrization is 2.71D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06344 -0.00003 -0.00012 0.00008 -0.00004 2.06340 R2 2.84155 0.00023 -0.00014 0.00037 0.00023 2.84178 R3 2.51980 0.00016 0.00017 -0.00004 0.00013 2.51993 R4 2.07508 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R5 2.07823 -0.00006 0.00011 -0.00003 0.00007 2.07831 R6 2.92622 0.00000 -0.00042 -0.00035 -0.00077 2.92545 R7 2.07823 -0.00006 0.00011 -0.00003 0.00007 2.07831 R8 2.07508 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R9 2.84155 0.00023 -0.00014 0.00037 0.00023 2.84178 R10 2.06344 -0.00003 -0.00012 0.00008 -0.00004 2.06340 R11 2.51980 0.00016 0.00017 -0.00004 0.00013 2.51993 R12 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 R13 2.05374 0.00003 -0.00019 0.00018 -0.00002 2.05372 R14 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 R15 2.05374 0.00003 -0.00019 0.00018 -0.00002 2.05372 A1 2.02059 -0.00011 0.00004 -0.00035 -0.00031 2.02028 A2 2.07571 0.00011 -0.00044 0.00066 0.00022 2.07594 A3 2.18678 0.00000 0.00040 -0.00029 0.00012 2.18689 A4 1.91585 -0.00001 -0.00031 0.00010 -0.00021 1.91565 A5 1.91687 -0.00001 -0.00011 -0.00045 -0.00056 1.91631 A6 1.96645 -0.00004 0.00094 -0.00077 0.00018 1.96663 A7 1.86099 0.00002 -0.00079 0.00068 -0.00011 1.86088 A8 1.91269 0.00002 0.00016 0.00012 0.00028 1.91297 A9 1.88782 0.00003 0.00001 0.00040 0.00042 1.88823 A10 1.88782 0.00003 0.00001 0.00040 0.00042 1.88823 A11 1.91269 0.00002 0.00016 0.00012 0.00028 1.91297 A12 1.96645 -0.00004 0.00094 -0.00077 0.00018 1.96663 A13 1.86099 0.00002 -0.00079 0.00068 -0.00011 1.86088 A14 1.91687 -0.00001 -0.00011 -0.00045 -0.00056 1.91631 A15 1.91585 -0.00001 -0.00031 0.00010 -0.00021 1.91565 A16 2.02059 -0.00011 0.00004 -0.00035 -0.00031 2.02028 A17 2.18678 0.00000 0.00040 -0.00029 0.00012 2.18689 A18 2.07571 0.00011 -0.00044 0.00066 0.00022 2.07594 A19 2.12278 0.00007 0.00004 0.00032 0.00036 2.12314 A20 2.12720 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A21 2.03319 -0.00005 0.00009 -0.00015 -0.00005 2.03314 A22 2.12278 0.00007 0.00004 0.00032 0.00036 2.12314 A23 2.12720 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A24 2.03319 -0.00005 0.00009 -0.00015 -0.00005 2.03314 D1 -3.07322 -0.00003 -0.00469 -0.00458 -0.00926 -3.08248 D2 -1.03248 -0.00002 -0.00589 -0.00395 -0.00985 -1.04232 D3 1.07321 -0.00002 -0.00532 -0.00427 -0.00959 1.06361 D4 0.08404 -0.00005 -0.00498 -0.00650 -0.01148 0.07256 D5 2.12478 -0.00004 -0.00618 -0.00588 -0.01206 2.11272 D6 -2.05272 -0.00005 -0.00561 -0.00620 -0.01181 -2.06453 D7 -3.14062 0.00000 0.00073 -0.00085 -0.00011 -3.14073 D8 0.00636 0.00001 0.00003 0.00033 0.00036 0.00672 D9 -0.01514 0.00003 0.00104 0.00113 0.00216 -0.01298 D10 3.13184 0.00003 0.00033 0.00231 0.00263 3.13447 D11 1.01934 0.00003 -0.00048 0.00078 0.00030 1.01965 D12 -1.00305 -0.00002 0.00037 -0.00032 0.00005 -1.00300 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11920 0.00005 -0.00085 0.00110 0.00025 -1.11895 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.00305 0.00002 -0.00037 0.00032 -0.00005 1.00300 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11920 -0.00005 0.00085 -0.00110 -0.00025 1.11895 D19 -1.01934 -0.00003 0.00048 -0.00078 -0.00030 -1.01965 D20 -1.07321 0.00002 0.00532 0.00427 0.00959 -1.06361 D21 2.05272 0.00005 0.00561 0.00620 0.01181 2.06453 D22 1.03248 0.00002 0.00589 0.00395 0.00985 1.04232 D23 -2.12478 0.00004 0.00618 0.00588 0.01206 -2.11272 D24 3.07322 0.00003 0.00469 0.00458 0.00926 3.08248 D25 -0.08404 0.00005 0.00498 0.00650 0.01148 -0.07256 D26 0.01514 -0.00003 -0.00104 -0.00113 -0.00216 0.01298 D27 -3.13184 -0.00003 -0.00033 -0.00231 -0.00263 -3.13447 D28 3.14062 0.00000 -0.00073 0.00085 0.00011 3.14073 D29 -0.00636 -0.00001 -0.00003 -0.00033 -0.00036 -0.00672 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.015854 0.001800 NO RMS Displacement 0.006002 0.001200 NO Predicted change in Energy=-2.400446D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.880649 -0.150135 -0.445889 2 1 0 -1.897583 -0.119711 -1.537236 3 6 0 -0.558971 -0.505178 0.177442 4 1 0 -0.667568 -0.566344 1.268410 5 1 0 -0.242036 -1.501598 -0.163503 6 6 0 0.558971 0.505178 -0.177442 7 1 0 0.242036 1.501598 0.163503 8 1 0 0.667568 0.566344 -1.268410 9 6 0 1.880649 0.150135 0.445889 10 1 0 1.897583 0.119711 1.537236 11 6 0 2.996898 -0.136241 -0.225059 12 1 0 3.029403 -0.120113 -1.312967 13 1 0 3.922366 -0.392460 0.283818 14 6 0 -2.996898 0.136241 0.225059 15 1 0 -3.029403 0.120113 1.312967 16 1 0 -3.922366 0.392460 -0.283818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091902 0.000000 3 C 1.503805 2.209205 0.000000 4 H 2.140938 3.095815 1.098064 0.000000 5 H 2.142719 2.556871 1.099792 1.762427 0.000000 6 C 2.540324 2.876488 1.548082 2.177854 2.160777 7 H 2.757784 3.177912 2.160777 2.514873 3.059484 8 H 2.771875 2.668883 2.177854 3.082373 2.514873 9 C 3.877214 4.275586 2.540324 2.771875 2.757784 10 H 4.275586 4.890091 2.876488 2.668883 3.177912 11 C 4.882563 5.067350 3.597545 3.980420 3.515492 12 H 4.986113 4.932087 3.904615 4.531028 3.732570 13 H 5.853731 6.104297 4.484016 4.697568 4.332727 14 C 1.333490 2.092770 2.521344 2.647261 3.228430 15 H 2.118075 3.076066 2.789881 2.459974 3.546733 16 H 2.118794 2.435800 3.511544 3.731277 4.140864 6 7 8 9 10 6 C 0.000000 7 H 1.099792 0.000000 8 H 1.098064 1.762427 0.000000 9 C 1.503805 2.142719 2.140938 0.000000 10 H 2.209205 2.556871 3.095815 1.091902 0.000000 11 C 2.521344 3.228430 2.647261 1.333490 2.092770 12 H 2.789881 3.546733 2.459974 2.118075 3.076066 13 H 3.511544 4.140864 3.731277 2.118794 2.435800 14 C 3.597545 3.515492 3.980420 4.882563 5.067350 15 H 3.904615 3.732570 4.531028 4.986113 4.932087 16 H 4.484016 4.332727 4.697568 5.853731 6.104297 11 12 13 14 15 11 C 0.000000 12 H 1.088513 0.000000 13 H 1.086781 1.849669 0.000000 14 C 6.016847 6.224752 6.939682 0.000000 15 H 6.224752 6.607750 7.046202 1.088513 0.000000 16 H 6.939682 7.046202 7.904311 1.086781 1.849669 16 16 H 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 -1.880649 -0.150135 -0.445889 2 1 0 -1.897583 -0.119711 -1.537236 3 6 0 -0.558971 -0.505178 0.177442 4 1 0 -0.667568 -0.566344 1.268410 5 1 0 -0.242036 -1.501598 -0.163503 6 6 0 0.558971 0.505178 -0.177442 7 1 0 0.242036 1.501598 0.163503 8 1 0 0.667568 0.566344 -1.268410 9 6 0 1.880649 0.150135 0.445889 10 1 0 1.897583 0.119711 1.537236 11 6 0 2.996898 -0.136241 -0.225059 12 1 0 3.029403 -0.120113 -1.312967 13 1 0 3.922366 -0.392460 0.283818 14 6 0 -2.996898 0.136241 0.225059 15 1 0 -3.029403 0.120113 1.312967 16 1 0 -3.922366 0.392460 -0.283818 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2494822 1.3356544 1.3154578 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 211.5126458450 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\nk2413\Desktop\Computation lab Yr 3\react_anti2_6_31gd_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000093 -0.000105 0.000084 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) = -234.611709819 A.U. after 8 cycles NFock= 8 Conv=0.49D-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 -0.000224017 0.000049378 -0.000127922 2 1 0.000080578 0.000009609 0.000014929 3 6 0.000178039 -0.000217616 0.000182653 4 1 -0.000015835 0.000055560 -0.000051383 5 1 -0.000033442 0.000052982 -0.000017238 6 6 -0.000178039 0.000217616 -0.000182653 7 1 0.000033442 -0.000052982 0.000017238 8 1 0.000015835 -0.000055560 0.000051383 9 6 0.000224017 -0.000049378 0.000127922 10 1 -0.000080578 -0.000009609 -0.000014929 11 6 -0.000029574 0.000062057 -0.000044751 12 1 0.000024293 -0.000021610 -0.000003450 13 1 0.000041261 -0.000026386 -0.000005797 14 6 0.000029574 -0.000062057 0.000044751 15 1 -0.000024293 0.000021610 0.000003450 16 1 -0.000041261 0.000026386 0.000005797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224017 RMS 0.000093238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192590 RMS 0.000045544 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= -3.58D-06 DEPred=-2.40D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 5.6784D-01 1.1263D-01 Trust test= 1.49D+00 RLast= 3.75D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00648 0.01704 0.01750 Eigenvalues --- 0.03141 0.03198 0.03198 0.03298 0.04026 Eigenvalues --- 0.04028 0.05317 0.05392 0.09196 0.09337 Eigenvalues --- 0.12843 0.12904 0.15967 0.15999 0.16000 Eigenvalues --- 0.16000 0.16025 0.16143 0.21756 0.21943 Eigenvalues --- 0.22000 0.22063 0.27541 0.31458 0.32413 Eigenvalues --- 0.35100 0.35330 0.35425 0.35447 0.36368 Eigenvalues --- 0.36416 0.36648 0.36706 0.36806 0.37784 Eigenvalues --- 0.62903 0.68536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.14335849D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48375 -0.43191 -0.15940 0.10757 Iteration 1 RMS(Cart)= 0.00292601 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 ClnCor: largest displacement from symmetrization is 5.58D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R2 2.84178 0.00019 0.00061 0.00013 0.00074 2.84252 R3 2.51993 0.00005 0.00030 -0.00027 0.00002 2.51996 R4 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R5 2.07831 -0.00005 -0.00014 -0.00001 -0.00015 2.07816 R6 2.92545 0.00009 0.00006 0.00009 0.00015 2.92560 R7 2.07831 -0.00005 -0.00014 -0.00001 -0.00015 2.07816 R8 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R9 2.84178 0.00019 0.00061 0.00013 0.00074 2.84252 R10 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R11 2.51993 0.00005 0.00030 -0.00027 0.00002 2.51996 R12 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R13 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 R14 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R15 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 A1 2.02028 -0.00008 -0.00056 -0.00004 -0.00060 2.01968 A2 2.07594 0.00008 0.00047 0.00013 0.00060 2.07654 A3 2.18689 0.00000 0.00010 -0.00010 0.00000 2.18689 A4 1.91565 -0.00001 -0.00026 0.00006 -0.00020 1.91545 A5 1.91631 -0.00001 -0.00019 -0.00023 -0.00042 1.91589 A6 1.96663 -0.00001 -0.00006 -0.00010 -0.00015 1.96648 A7 1.86088 0.00002 0.00030 0.00024 0.00055 1.86143 A8 1.91297 0.00000 0.00013 -0.00003 0.00010 1.91307 A9 1.88823 0.00000 0.00009 0.00007 0.00016 1.88839 A10 1.88823 0.00000 0.00009 0.00007 0.00016 1.88839 A11 1.91297 0.00000 0.00013 -0.00003 0.00010 1.91307 A12 1.96663 -0.00001 -0.00006 -0.00010 -0.00015 1.96648 A13 1.86088 0.00002 0.00030 0.00024 0.00055 1.86143 A14 1.91631 -0.00001 -0.00019 -0.00023 -0.00042 1.91589 A15 1.91565 -0.00001 -0.00026 0.00006 -0.00020 1.91545 A16 2.02028 -0.00008 -0.00056 -0.00004 -0.00060 2.01968 A17 2.18689 0.00000 0.00010 -0.00010 0.00000 2.18689 A18 2.07594 0.00008 0.00047 0.00013 0.00060 2.07654 A19 2.12314 0.00002 0.00032 -0.00012 0.00021 2.12335 A20 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A21 2.03314 -0.00004 -0.00025 -0.00001 -0.00026 2.03288 A22 2.12314 0.00002 0.00032 -0.00012 0.00021 2.12335 A23 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A24 2.03314 -0.00004 -0.00025 -0.00001 -0.00026 2.03288 D1 -3.08248 -0.00003 -0.00417 -0.00143 -0.00561 -3.08809 D2 -1.04232 -0.00001 -0.00407 -0.00123 -0.00530 -1.04763 D3 1.06361 -0.00002 -0.00412 -0.00137 -0.00549 1.05812 D4 0.07256 -0.00002 -0.00499 -0.00054 -0.00554 0.06702 D5 2.11272 0.00000 -0.00489 -0.00034 -0.00523 2.10749 D6 -2.06453 -0.00001 -0.00494 -0.00048 -0.00542 -2.06995 D7 -3.14073 0.00002 0.00008 0.00074 0.00081 -3.13992 D8 0.00672 -0.00001 -0.00004 -0.00006 -0.00011 0.00661 D9 -0.01298 0.00001 0.00091 -0.00018 0.00073 -0.01225 D10 3.13447 -0.00002 0.00079 -0.00098 -0.00019 3.13428 D11 1.01965 0.00002 0.00021 0.00030 0.00051 1.02016 D12 -1.00300 -0.00002 -0.00027 -0.00001 -0.00028 -1.00328 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11895 0.00003 0.00048 0.00031 0.00080 -1.11815 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.00300 0.00002 0.00027 0.00001 0.00028 1.00328 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11895 -0.00003 -0.00048 -0.00031 -0.00080 1.11815 D19 -1.01965 -0.00002 -0.00021 -0.00030 -0.00051 -1.02016 D20 -1.06361 0.00002 0.00412 0.00137 0.00549 -1.05812 D21 2.06453 0.00001 0.00494 0.00048 0.00542 2.06995 D22 1.04232 0.00001 0.00407 0.00123 0.00530 1.04763 D23 -2.11272 0.00000 0.00489 0.00034 0.00523 -2.10749 D24 3.08248 0.00003 0.00417 0.00143 0.00561 3.08809 D25 -0.07256 0.00002 0.00499 0.00054 0.00554 -0.06702 D26 0.01298 -0.00001 -0.00091 0.00018 -0.00073 0.01225 D27 -3.13447 0.00002 -0.00079 0.00098 0.00019 -3.13428 D28 3.14073 -0.00002 -0.00008 -0.00074 -0.00081 3.13992 D29 -0.00672 0.00001 0.00004 0.00006 0.00011 -0.00661 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.007718 0.001800 NO RMS Displacement 0.002926 0.001200 NO Predicted change in Energy=-7.145584D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.881235 -0.148677 -0.445228 2 1 0 -1.896387 -0.115626 -1.536492 3 6 0 -0.559543 -0.504133 0.178776 4 1 0 -0.668153 -0.562528 1.269800 5 1 0 -0.244297 -1.501616 -0.160370 6 6 0 0.559543 0.504133 -0.178776 7 1 0 0.244297 1.501616 0.160370 8 1 0 0.668153 0.562528 -1.269800 9 6 0 1.881235 0.148677 0.445228 10 1 0 1.896387 0.115626 1.536492 11 6 0 2.998475 -0.134969 -0.225257 12 1 0 3.032157 -0.116793 -1.313091 13 1 0 3.923680 -0.391785 0.283922 14 6 0 -2.998475 0.134969 0.225257 15 1 0 -3.032157 0.116793 1.313091 16 1 0 -3.923680 0.391785 -0.283922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091869 0.000000 3 C 1.504194 2.209125 0.000000 4 H 2.141066 3.095732 1.097971 0.000000 5 H 2.142699 2.558141 1.099715 1.762648 0.000000 6 C 2.540582 2.873863 1.548161 2.177930 2.160909 7 H 2.758279 3.174483 2.160909 2.514774 3.059575 8 H 2.772203 2.666061 2.177930 3.082375 2.514774 9 C 3.877824 4.274050 2.540582 2.772203 2.758279 10 H 4.274050 4.886906 2.873863 2.666061 3.174483 11 C 4.884685 5.067484 3.599864 3.982733 3.519589 12 H 4.989552 4.933605 3.908454 4.534567 3.739204 13 H 5.855579 6.104372 4.485864 4.699579 4.336030 14 C 1.333503 2.093121 2.521706 2.647258 3.226859 15 H 2.118202 3.076380 2.790347 2.460054 3.544362 16 H 2.118891 2.436455 3.512005 3.731384 4.139819 6 7 8 9 10 6 C 0.000000 7 H 1.099715 0.000000 8 H 1.097971 1.762648 0.000000 9 C 1.504194 2.142699 2.141066 0.000000 10 H 2.209125 2.558141 3.095732 1.091869 0.000000 11 C 2.521706 3.226859 2.647258 1.333503 2.093121 12 H 2.790347 3.544362 2.460054 2.118202 3.076380 13 H 3.512005 4.139819 3.731384 2.118891 2.436455 14 C 3.599864 3.519589 3.982733 4.884685 5.067484 15 H 3.908454 3.739204 4.534567 4.989552 4.933605 16 H 4.485864 4.336030 4.699579 5.855579 6.104372 11 12 13 14 15 11 C 0.000000 12 H 1.088507 0.000000 13 H 1.086841 1.849564 0.000000 14 C 6.019904 6.228838 6.942417 0.000000 15 H 6.228838 6.612662 7.049930 1.088507 0.000000 16 H 6.942417 7.049930 7.906801 1.086841 1.849564 16 16 H 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 -1.881235 -0.148677 -0.445228 2 1 0 -1.896387 -0.115626 -1.536492 3 6 0 -0.559543 -0.504133 0.178776 4 1 0 -0.668153 -0.562528 1.269800 5 1 0 -0.244297 -1.501616 -0.160370 6 6 0 0.559543 0.504133 -0.178776 7 1 0 0.244297 1.501616 0.160370 8 1 0 0.668153 0.562528 -1.269800 9 6 0 1.881235 0.148677 0.445228 10 1 0 1.896387 0.115626 1.536492 11 6 0 2.998475 -0.134969 -0.225257 12 1 0 3.032157 -0.116793 -1.313091 13 1 0 3.923680 -0.391785 0.283922 14 6 0 -2.998475 0.134969 0.225257 15 1 0 -3.032157 0.116793 1.313091 16 1 0 -3.923680 0.391785 -0.283922 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2792212 1.3346638 1.3142551 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 211.4827436766 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\nk2413\Desktop\Computation lab Yr 3\react_anti2_6_31gd_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000053 -0.000007 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) = -234.611710623 A.U. after 7 cycles NFock= 7 Conv=0.76D-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 -0.000018996 0.000029531 0.000005870 2 1 0.000008117 -0.000010345 -0.000003039 3 6 0.000012703 -0.000033594 0.000012972 4 1 -0.000002172 0.000006101 -0.000005168 5 1 0.000006840 0.000002548 0.000000100 6 6 -0.000012703 0.000033594 -0.000012972 7 1 -0.000006840 -0.000002548 -0.000000100 8 1 0.000002172 -0.000006101 0.000005168 9 6 0.000018996 -0.000029531 -0.000005870 10 1 -0.000008117 0.000010345 0.000003039 11 6 -0.000013861 -0.000008808 0.000014706 12 1 0.000002790 0.000004874 -0.000004264 13 1 0.000008453 0.000004454 -0.000006069 14 6 0.000013861 0.000008808 -0.000014706 15 1 -0.000002790 -0.000004874 0.000004264 16 1 -0.000008453 -0.000004454 0.000006069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033594 RMS 0.000012405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000014791 RMS 0.000006183 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= -8.05D-07 DEPred=-7.15D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.90D-02 DXMaxT set to 3.38D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00235 0.00648 0.01704 0.01766 Eigenvalues --- 0.03141 0.03198 0.03198 0.03343 0.04028 Eigenvalues --- 0.04033 0.04846 0.05392 0.09220 0.09336 Eigenvalues --- 0.12841 0.12929 0.14609 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16097 0.21602 0.21944 Eigenvalues --- 0.22000 0.22050 0.27277 0.30136 0.31458 Eigenvalues --- 0.35053 0.35330 0.35415 0.35425 0.36368 Eigenvalues --- 0.36425 0.36648 0.36709 0.36806 0.37857 Eigenvalues --- 0.62903 0.68102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.02566386D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90001 0.20061 -0.13225 0.02780 0.00383 Iteration 1 RMS(Cart)= 0.00008039 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 1.85D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R2 2.84252 0.00001 0.00005 0.00002 0.00006 2.84258 R3 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R4 2.07486 -0.00001 -0.00001 -0.00001 -0.00002 2.07484 R5 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07815 R6 2.92560 0.00000 0.00003 0.00000 0.00003 2.92563 R7 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07815 R8 2.07486 -0.00001 -0.00001 -0.00001 -0.00002 2.07484 R9 2.84252 0.00001 0.00005 0.00002 0.00006 2.84258 R10 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R11 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R12 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R13 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 R14 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R15 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 A1 2.01968 -0.00001 -0.00004 -0.00003 -0.00008 2.01960 A2 2.07654 0.00001 0.00007 0.00002 0.00009 2.07663 A3 2.18689 0.00000 -0.00003 0.00002 -0.00001 2.18688 A4 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91542 A5 1.91589 0.00001 0.00001 0.00007 0.00008 1.91598 A6 1.96648 -0.00001 -0.00010 0.00000 -0.00009 1.96638 A7 1.86143 0.00000 0.00008 0.00000 0.00008 1.86151 A8 1.91307 0.00000 0.00000 -0.00001 -0.00002 1.91306 A9 1.88839 0.00000 0.00001 -0.00002 -0.00002 1.88838 A10 1.88839 0.00000 0.00001 -0.00002 -0.00002 1.88838 A11 1.91307 0.00000 0.00000 -0.00001 -0.00002 1.91306 A12 1.96648 -0.00001 -0.00010 0.00000 -0.00009 1.96638 A13 1.86143 0.00000 0.00008 0.00000 0.00008 1.86151 A14 1.91589 0.00001 0.00001 0.00007 0.00008 1.91598 A15 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91542 A16 2.01968 -0.00001 -0.00004 -0.00003 -0.00008 2.01960 A17 2.18689 0.00000 -0.00003 0.00002 -0.00001 2.18688 A18 2.07654 0.00001 0.00007 0.00002 0.00009 2.07663 A19 2.12335 0.00000 0.00004 -0.00006 -0.00003 2.12332 A20 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A21 2.03288 -0.00001 -0.00003 -0.00002 -0.00005 2.03282 A22 2.12335 0.00000 0.00004 -0.00006 -0.00003 2.12332 A23 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A24 2.03288 -0.00001 -0.00003 -0.00002 -0.00005 2.03282 D1 -3.08809 0.00000 0.00021 -0.00004 0.00017 -3.08792 D2 -1.04763 0.00001 0.00032 -0.00002 0.00030 -1.04733 D3 1.05812 0.00000 0.00027 0.00000 0.00027 1.05839 D4 0.06702 -0.00001 0.00005 -0.00008 -0.00003 0.06699 D5 2.10749 0.00000 0.00016 -0.00006 0.00010 2.10758 D6 -2.06995 0.00000 0.00011 -0.00004 0.00007 -2.06988 D7 -3.13992 -0.00001 -0.00015 -0.00010 -0.00025 -3.14017 D8 0.00661 0.00000 0.00001 -0.00001 0.00000 0.00661 D9 -0.01225 0.00000 0.00001 -0.00005 -0.00004 -0.01229 D10 3.13428 0.00001 0.00017 0.00004 0.00021 3.13449 D11 1.02016 0.00000 0.00004 -0.00008 -0.00003 1.02013 D12 -1.00328 -0.00001 -0.00006 -0.00005 -0.00011 -1.00339 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11815 0.00000 0.00010 -0.00002 0.00008 -1.11807 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.00328 0.00001 0.00006 0.00005 0.00011 1.00339 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11815 0.00000 -0.00010 0.00002 -0.00008 1.11807 D19 -1.02016 0.00000 -0.00004 0.00008 0.00003 -1.02013 D20 -1.05812 0.00000 -0.00027 0.00000 -0.00027 -1.05839 D21 2.06995 0.00000 -0.00011 0.00004 -0.00007 2.06988 D22 1.04763 -0.00001 -0.00032 0.00002 -0.00030 1.04733 D23 -2.10749 0.00000 -0.00016 0.00006 -0.00010 -2.10758 D24 3.08809 0.00000 -0.00021 0.00004 -0.00017 3.08792 D25 -0.06702 0.00001 -0.00005 0.00008 0.00003 -0.06699 D26 0.01225 0.00000 -0.00001 0.00005 0.00004 0.01229 D27 -3.13428 -0.00001 -0.00017 -0.00004 -0.00021 -3.13449 D28 3.13992 0.00001 0.00015 0.00010 0.00025 3.14017 D29 -0.00661 0.00000 -0.00001 0.00001 0.00000 -0.00661 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000229 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.493555D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5042 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3335 -DE/DX = 0.0 ! ! R4 R(3,4) 1.098 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0997 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5482 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0997 -DE/DX = 0.0 ! ! R8 R(6,8) 1.098 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5042 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3335 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0868 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.7191 -DE/DX = 0.0 ! ! A2 A(2,1,14) 118.9769 -DE/DX = 0.0 ! ! A3 A(3,1,14) 125.2996 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.7471 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.7727 -DE/DX = 0.0 ! ! A6 A(1,3,6) 112.6708 -DE/DX = 0.0 ! ! A7 A(4,3,5) 106.6521 -DE/DX = 0.0 ! ! A8 A(4,3,6) 109.611 -DE/DX = 0.0 ! ! A9 A(5,3,6) 108.197 -DE/DX = 0.0 ! ! A10 A(3,6,7) 108.197 -DE/DX = 0.0 ! ! A11 A(3,6,8) 109.611 -DE/DX = 0.0 ! ! A12 A(3,6,9) 112.6708 -DE/DX = 0.0 ! ! A13 A(7,6,8) 106.6521 -DE/DX = 0.0 ! ! A14 A(7,6,9) 109.7727 -DE/DX = 0.0 ! ! A15 A(8,6,9) 109.7471 -DE/DX = 0.0 ! ! A16 A(6,9,10) 115.7191 -DE/DX = 0.0 ! ! A17 A(6,9,11) 125.2996 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.9769 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.659 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8653 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.4752 -DE/DX = 0.0 ! ! A22 A(1,14,15) 121.659 -DE/DX = 0.0 ! ! A23 A(1,14,16) 121.8653 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4752 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -176.9343 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -60.0245 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 60.6259 -DE/DX = 0.0 ! ! D4 D(14,1,3,4) 3.8402 -DE/DX = 0.0 ! ! D5 D(14,1,3,5) 120.75 -DE/DX = 0.0 ! ! D6 D(14,1,3,6) -118.5996 -DE/DX = 0.0 ! ! D7 D(2,1,14,15) -179.904 -DE/DX = 0.0 ! ! D8 D(2,1,14,16) 0.3789 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) -0.7017 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 179.5813 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) 58.4509 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) -57.4837 -DE/DX = 0.0 ! ! D13 D(1,3,6,9) 180.0 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) -64.0654 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) 180.0 -DE/DX = 0.0 ! ! D16 D(4,3,6,9) 57.4837 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) 180.0 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) 64.0654 -DE/DX = 0.0 ! ! D19 D(5,3,6,9) -58.4509 -DE/DX = 0.0 ! ! D20 D(3,6,9,10) -60.6259 -DE/DX = 0.0 ! ! D21 D(3,6,9,11) 118.5996 -DE/DX = 0.0 ! ! D22 D(7,6,9,10) 60.0245 -DE/DX = 0.0 ! ! D23 D(7,6,9,11) -120.75 -DE/DX = 0.0 ! ! D24 D(8,6,9,10) 176.9343 -DE/DX = 0.0 ! ! D25 D(8,6,9,11) -3.8402 -DE/DX = 0.0 ! ! D26 D(6,9,11,12) 0.7017 -DE/DX = 0.0 ! ! D27 D(6,9,11,13) -179.5813 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 179.904 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -0.3789 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.881235 -0.148677 -0.445228 2 1 0 -1.896387 -0.115626 -1.536492 3 6 0 -0.559543 -0.504133 0.178776 4 1 0 -0.668153 -0.562528 1.269800 5 1 0 -0.244297 -1.501616 -0.160370 6 6 0 0.559543 0.504133 -0.178776 7 1 0 0.244297 1.501616 0.160370 8 1 0 0.668153 0.562528 -1.269800 9 6 0 1.881235 0.148677 0.445228 10 1 0 1.896387 0.115626 1.536492 11 6 0 2.998475 -0.134969 -0.225257 12 1 0 3.032157 -0.116793 -1.313091 13 1 0 3.923680 -0.391785 0.283922 14 6 0 -2.998475 0.134969 0.225257 15 1 0 -3.032157 0.116793 1.313091 16 1 0 -3.923680 0.391785 -0.283922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091869 0.000000 3 C 1.504194 2.209125 0.000000 4 H 2.141066 3.095732 1.097971 0.000000 5 H 2.142699 2.558141 1.099715 1.762648 0.000000 6 C 2.540582 2.873863 1.548161 2.177930 2.160909 7 H 2.758279 3.174483 2.160909 2.514774 3.059575 8 H 2.772203 2.666061 2.177930 3.082375 2.514774 9 C 3.877824 4.274050 2.540582 2.772203 2.758279 10 H 4.274050 4.886906 2.873863 2.666061 3.174483 11 C 4.884685 5.067484 3.599864 3.982733 3.519589 12 H 4.989552 4.933605 3.908454 4.534567 3.739204 13 H 5.855579 6.104372 4.485864 4.699579 4.336030 14 C 1.333503 2.093121 2.521706 2.647258 3.226859 15 H 2.118202 3.076380 2.790347 2.460054 3.544362 16 H 2.118891 2.436455 3.512005 3.731384 4.139819 6 7 8 9 10 6 C 0.000000 7 H 1.099715 0.000000 8 H 1.097971 1.762648 0.000000 9 C 1.504194 2.142699 2.141066 0.000000 10 H 2.209125 2.558141 3.095732 1.091869 0.000000 11 C 2.521706 3.226859 2.647258 1.333503 2.093121 12 H 2.790347 3.544362 2.460054 2.118202 3.076380 13 H 3.512005 4.139819 3.731384 2.118891 2.436455 14 C 3.599864 3.519589 3.982733 4.884685 5.067484 15 H 3.908454 3.739204 4.534567 4.989552 4.933605 16 H 4.485864 4.336030 4.699579 5.855579 6.104372 11 12 13 14 15 11 C 0.000000 12 H 1.088507 0.000000 13 H 1.086841 1.849564 0.000000 14 C 6.019904 6.228838 6.942417 0.000000 15 H 6.228838 6.612662 7.049930 1.088507 0.000000 16 H 6.942417 7.049930 7.906801 1.086841 1.849564 16 16 H 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 -1.881235 -0.148677 -0.445228 2 1 0 -1.896387 -0.115626 -1.536492 3 6 0 -0.559543 -0.504133 0.178776 4 1 0 -0.668153 -0.562528 1.269800 5 1 0 -0.244297 -1.501616 -0.160370 6 6 0 0.559543 0.504133 -0.178776 7 1 0 0.244297 1.501616 0.160370 8 1 0 0.668153 0.562528 -1.269800 9 6 0 1.881235 0.148677 0.445228 10 1 0 1.896387 0.115626 1.536492 11 6 0 2.998475 -0.134969 -0.225257 12 1 0 3.032157 -0.116793 -1.313091 13 1 0 3.923680 -0.391785 0.283922 14 6 0 -2.998475 0.134969 0.225257 15 1 0 -3.032157 0.116793 1.313091 16 1 0 -3.923680 0.391785 -0.283922 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2792212 1.3346638 1.3142551 ********************************************************************** 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 -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70914 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47484 -0.45811 -0.43916 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38021 -0.35060 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02740 0.10997 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14704 0.15082 0.15794 0.18784 0.18829 Alpha virt. eigenvalues -- 0.19135 0.20592 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37522 0.37742 0.48795 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58047 0.60563 0.60758 Alpha virt. eigenvalues -- 0.65084 0.66977 0.67847 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74653 0.76285 0.79370 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95925 0.96569 0.99383 1.10447 Alpha virt. eigenvalues -- 1.17503 1.18906 1.30461 1.30959 1.33674 Alpha virt. eigenvalues -- 1.37829 1.47354 1.48768 1.60926 1.62171 Alpha virt. eigenvalues -- 1.67719 1.71128 1.75443 1.85541 1.90204 Alpha virt. eigenvalues -- 1.91170 1.94113 1.98928 1.99922 2.01708 Alpha virt. eigenvalues -- 2.08911 2.13624 2.20153 2.23353 2.25379 Alpha virt. eigenvalues -- 2.34889 2.35735 2.41829 2.46361 2.51940 Alpha virt. eigenvalues -- 2.59872 2.61715 2.78462 2.78807 2.85135 Alpha virt. eigenvalues -- 2.93634 4.10562 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39384 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770338 0.367101 0.388351 -0.037931 -0.032401 -0.041024 2 H 0.367101 0.610171 -0.056905 0.005400 -0.001955 -0.002108 3 C 0.388351 -0.056905 5.054554 0.367800 0.363115 0.351914 4 H -0.037931 0.005400 0.367800 0.597679 -0.035500 -0.038444 5 H -0.032401 -0.001955 0.363115 -0.035500 0.596246 -0.043985 6 C -0.041024 -0.002108 0.351914 -0.038444 -0.043985 5.054554 7 H 0.000499 -0.000168 -0.043985 -0.004588 0.006297 0.363115 8 H -0.002063 0.004043 -0.038444 0.005349 -0.004588 0.367800 9 C 0.003959 0.000030 -0.041024 -0.002063 0.000499 0.388351 10 H 0.000030 0.000006 -0.002108 0.004043 -0.000168 -0.056905 11 C -0.000045 0.000000 -0.001591 0.000083 0.001649 -0.032351 12 H -0.000008 0.000000 0.000191 0.000020 0.000066 -0.012404 13 H 0.000002 0.000000 -0.000103 0.000005 -0.000051 0.004904 14 C 0.685002 -0.047491 -0.032351 -0.006769 0.000816 -0.001591 15 H -0.035267 0.006120 -0.012404 0.007085 0.000154 0.000191 16 H -0.024692 -0.008205 0.004904 0.000054 -0.000207 -0.000103 7 8 9 10 11 12 1 C 0.000499 -0.002063 0.003959 0.000030 -0.000045 -0.000008 2 H -0.000168 0.004043 0.000030 0.000006 0.000000 0.000000 3 C -0.043985 -0.038444 -0.041024 -0.002108 -0.001591 0.000191 4 H -0.004588 0.005349 -0.002063 0.004043 0.000083 0.000020 5 H 0.006297 -0.004588 0.000499 -0.000168 0.001649 0.000066 6 C 0.363115 0.367800 0.388351 -0.056905 -0.032351 -0.012404 7 H 0.596246 -0.035500 -0.032401 -0.001955 0.000816 0.000154 8 H -0.035500 0.597679 -0.037931 0.005400 -0.006769 0.007085 9 C -0.032401 -0.037931 4.770338 0.367101 0.685002 -0.035267 10 H -0.001955 0.005400 0.367101 0.610171 -0.047491 0.006120 11 C 0.000816 -0.006769 0.685002 -0.047491 5.007053 0.368719 12 H 0.000154 0.007085 -0.035267 0.006120 0.368719 0.574893 13 H -0.000207 0.000054 -0.024692 -0.008205 0.365374 -0.043779 14 C 0.001649 0.000083 -0.000045 0.000000 -0.000001 0.000000 15 H 0.000066 0.000020 -0.000008 0.000000 0.000000 0.000000 16 H -0.000051 0.000005 0.000002 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000002 0.685002 -0.035267 -0.024692 2 H 0.000000 -0.047491 0.006120 -0.008205 3 C -0.000103 -0.032351 -0.012404 0.004904 4 H 0.000005 -0.006769 0.007085 0.000054 5 H -0.000051 0.000816 0.000154 -0.000207 6 C 0.004904 -0.001591 0.000191 -0.000103 7 H -0.000207 0.001649 0.000066 -0.000051 8 H 0.000054 0.000083 0.000020 0.000005 9 C -0.024692 -0.000045 -0.000008 0.000002 10 H -0.008205 0.000000 0.000000 0.000000 11 C 0.365374 -0.000001 0.000000 0.000000 12 H -0.043779 0.000000 0.000000 0.000000 13 H 0.568448 0.000000 0.000000 0.000000 14 C 0.000000 5.007053 0.368719 0.365374 15 H 0.000000 0.368719 0.574893 -0.043779 16 H 0.000000 0.365374 -0.043779 0.568448 Mulliken charges: 1 1 C -0.041852 2 H 0.123961 3 C -0.301914 4 H 0.137778 5 H 0.150014 6 C -0.301914 7 H 0.150014 8 H 0.137778 9 C -0.041852 10 H 0.123961 11 C -0.340448 12 H 0.134210 13 H 0.138250 14 C -0.340448 15 H 0.134210 16 H 0.138250 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082109 3 C -0.014122 6 C -0.014122 9 C 0.082109 11 C -0.067987 14 C -0.067987 Electronic spatial extent (au): = 926.3296 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= -38.3816 YY= -40.5725 ZZ= -35.7641 XY= -1.1489 XZ= 0.0850 YZ= 0.1006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1422 YY= -2.3331 ZZ= 2.4752 XY= -1.1489 XZ= 0.0850 YZ= 0.1006 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= -1038.4857 YYYY= -84.1720 ZZZZ= -100.1651 XXXY= -27.8930 XXXZ= 8.2072 YYYX= 0.2448 YYYZ= 2.0650 ZZZX= 0.5477 ZZZY= 0.9709 XXYY= -215.8113 XXZZ= -187.2951 YYZZ= -33.3343 XXYZ= -1.7442 YYXZ= 0.9008 ZZXY= -0.3382 N-N= 2.114827436766D+02 E-N=-9.649320309567D+02 KE= 2.322230563823D+02 Symmetry AG KE= 1.176806064066D+02 Symmetry AU KE= 1.145424499757D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RB3LYP|6-31G(d)|C6H10|NK2413|18-Ja n-2016|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,-1.8812353516,-0.1486765971,-0.44522829 18|H,-1.8963873444,-0.1156262672,-1.5364920532|C,-0.55954348,-0.504133 4316,0.1787763494|H,-0.6681527136,-0.5625276318,1.2698003897|H,-0.2442 965927,-1.5016162103,-0.1603697206|C,0.55954348,0.5041334316,-0.178776 3494|H,0.2442965927,1.5016162103,0.1603697206|H,0.6681527136,0.5625276 318,-1.2698003897|C,1.8812353516,0.1486765971,0.4452282918|H,1.8963873 444,0.1156262672,1.5364920532|C,2.9984752069,-0.1349685112,-0.22525728 43|H,3.032156798,-0.1167929934,-1.3130910286|H,3.9236804365,-0.3917851 26,0.2839223007|C,-2.9984752069,0.1349685112,0.2252572843|H,-3.0321567 98,0.1167929934,1.3130910286|H,-3.9236804365,0.391785126,-0.2839223007 ||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.6117106|RMSD=7.565e-009| RMSF=1.241e-005|Dipole=0.,0.,0.|Quadrupole=-0.1056937,-1.7345885,1.840 2822,-0.8541829,0.0631827,0.0748101|PG=CI [X(C6H10)]||@ BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 0 days 0 hours 1 minutes 17.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 15:24:08 2016.