Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/611650/Gau-3497.inp" -scrdir="/scratch/webmo-13362/611650/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3498. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-May-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- C6H13(+1) tertiary cation C1 ---------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 C 8 B8 7 A7 2 D6 0 H 9 B9 8 A8 7 D7 0 H 9 B10 8 A9 7 D8 0 H 9 B11 8 A10 7 D9 0 H 8 B12 7 A11 2 D10 0 H 8 B13 7 A12 2 D11 0 H 7 B14 8 A13 9 D12 0 H 7 B15 8 A14 9 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.47073 B2 1.47723 B3 1.09405 B4 1.10586 B5 1.10589 B6 1.46565 B7 1.53095 B8 1.53351 B9 1.09308 B10 1.09583 B11 1.09583 B12 1.0994 B13 1.09406 B14 1.11095 B15 1.11095 B16 1.10586 B17 1.14831 B18 1.13587 A1 118.75197 A2 113.5159 A3 108.86445 A4 109.85676 A5 122.6211 A6 121.10777 A7 111.29777 A8 110.20546 A9 111.31566 A10 111.6363 A11 109.36968 A12 109.68948 A13 111.57625 A14 111.88054 A15 113.91986 A16 105.65681 A17 111.21328 D1 175.51001 D2 -62.46542 D3 51.50582 D4 179.76037 D5 0.69507 D6 179.70798 D7 -179.92666 D8 -60.7715 D9 60.16015 D10 -58.95931 D11 58.22727 D12 55.829 D13 -55.20625 D14 168.52843 D15 -71.98747 D16 40.10722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4707 estimate D2E/DX2 ! ! R2 R(1,17) 1.1059 estimate D2E/DX2 ! ! R3 R(1,18) 1.1483 estimate D2E/DX2 ! ! R4 R(1,19) 1.1359 estimate D2E/DX2 ! ! R5 R(2,3) 1.4772 estimate D2E/DX2 ! ! R6 R(2,7) 1.4656 estimate D2E/DX2 ! ! R7 R(3,4) 1.0941 estimate D2E/DX2 ! ! R8 R(3,5) 1.1059 estimate D2E/DX2 ! ! R9 R(3,6) 1.1059 estimate D2E/DX2 ! ! R10 R(7,8) 1.531 estimate D2E/DX2 ! ! R11 R(7,15) 1.1109 estimate D2E/DX2 ! ! R12 R(7,16) 1.1109 estimate D2E/DX2 ! ! R13 R(8,9) 1.5335 estimate D2E/DX2 ! ! R14 R(8,13) 1.0994 estimate D2E/DX2 ! ! R15 R(8,14) 1.0941 estimate D2E/DX2 ! ! R16 R(9,10) 1.0931 estimate D2E/DX2 ! ! R17 R(9,11) 1.0958 estimate D2E/DX2 ! ! R18 R(9,12) 1.0958 estimate D2E/DX2 ! ! A1 A(2,1,17) 113.9199 estimate D2E/DX2 ! ! A2 A(2,1,18) 105.6568 estimate D2E/DX2 ! ! A3 A(2,1,19) 111.2133 estimate D2E/DX2 ! ! A4 A(17,1,18) 108.8925 estimate D2E/DX2 ! ! A5 A(17,1,19) 112.511 estimate D2E/DX2 ! ! A6 A(18,1,19) 103.8859 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.752 estimate D2E/DX2 ! ! A8 A(1,2,7) 122.6211 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.6265 estimate D2E/DX2 ! ! A10 A(2,3,4) 113.5159 estimate D2E/DX2 ! ! A11 A(2,3,5) 108.8645 estimate D2E/DX2 ! ! A12 A(2,3,6) 109.8568 estimate D2E/DX2 ! ! A13 A(4,3,5) 109.3364 estimate D2E/DX2 ! ! A14 A(4,3,6) 110.291 estimate D2E/DX2 ! ! A15 A(5,3,6) 104.5824 estimate D2E/DX2 ! ! A16 A(2,7,8) 121.1078 estimate D2E/DX2 ! ! A17 A(2,7,15) 104.7051 estimate D2E/DX2 ! ! A18 A(2,7,16) 105.3165 estimate D2E/DX2 ! ! A19 A(8,7,15) 111.5763 estimate D2E/DX2 ! ! A20 A(8,7,16) 111.8805 estimate D2E/DX2 ! ! A21 A(15,7,16) 99.9448 estimate D2E/DX2 ! ! A22 A(7,8,9) 111.2978 estimate D2E/DX2 ! ! A23 A(7,8,13) 109.3697 estimate D2E/DX2 ! ! A24 A(7,8,14) 109.6895 estimate D2E/DX2 ! ! A25 A(9,8,13) 109.6702 estimate D2E/DX2 ! ! A26 A(9,8,14) 109.6166 estimate D2E/DX2 ! ! A27 A(13,8,14) 107.1026 estimate D2E/DX2 ! ! A28 A(8,9,10) 110.2055 estimate D2E/DX2 ! ! A29 A(8,9,11) 111.3157 estimate D2E/DX2 ! ! A30 A(8,9,12) 111.6363 estimate D2E/DX2 ! ! A31 A(10,9,11) 107.4798 estimate D2E/DX2 ! ! A32 A(10,9,12) 107.9192 estimate D2E/DX2 ! ! A33 A(11,9,12) 108.1246 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 168.5284 estimate D2E/DX2 ! ! D2 D(17,1,2,7) -11.7112 estimate D2E/DX2 ! ! D3 D(18,1,2,3) -71.9875 estimate D2E/DX2 ! ! D4 D(18,1,2,7) 107.7729 estimate D2E/DX2 ! ! D5 D(19,1,2,3) 40.1072 estimate D2E/DX2 ! ! D6 D(19,1,2,7) -140.1324 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 175.51 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -62.4654 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 51.5058 estimate D2E/DX2 ! ! D10 D(7,2,3,4) -4.2601 estimate D2E/DX2 ! ! D11 D(7,2,3,5) 117.7645 estimate D2E/DX2 ! ! D12 D(7,2,3,6) -128.2642 estimate D2E/DX2 ! ! D13 D(1,2,7,8) 0.6951 estimate D2E/DX2 ! ! D14 D(1,2,7,15) 127.7377 estimate D2E/DX2 ! ! D15 D(1,2,7,16) -127.3702 estimate D2E/DX2 ! ! D16 D(3,2,7,8) -179.5443 estimate D2E/DX2 ! ! D17 D(3,2,7,15) -52.5016 estimate D2E/DX2 ! ! D18 D(3,2,7,16) 52.3905 estimate D2E/DX2 ! ! D19 D(2,7,8,9) 179.708 estimate D2E/DX2 ! ! D20 D(2,7,8,13) -58.9593 estimate D2E/DX2 ! ! D21 D(2,7,8,14) 58.2273 estimate D2E/DX2 ! ! D22 D(15,7,8,9) 55.829 estimate D2E/DX2 ! ! D23 D(15,7,8,13) 177.1617 estimate D2E/DX2 ! ! D24 D(15,7,8,14) -65.6517 estimate D2E/DX2 ! ! D25 D(16,7,8,9) -55.2063 estimate D2E/DX2 ! ! D26 D(16,7,8,13) 66.1264 estimate D2E/DX2 ! ! D27 D(16,7,8,14) -176.687 estimate D2E/DX2 ! ! D28 D(7,8,9,10) -179.9267 estimate D2E/DX2 ! ! D29 D(7,8,9,11) -60.7715 estimate D2E/DX2 ! ! D30 D(7,8,9,12) 60.1601 estimate D2E/DX2 ! ! D31 D(13,8,9,10) 58.9162 estimate D2E/DX2 ! ! D32 D(13,8,9,11) 178.0714 estimate D2E/DX2 ! ! D33 D(13,8,9,12) -60.997 estimate D2E/DX2 ! ! D34 D(14,8,9,10) -58.4035 estimate D2E/DX2 ! ! D35 D(14,8,9,11) 60.7517 estimate D2E/DX2 ! ! D36 D(14,8,9,12) -178.3167 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 97 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.470731 3 6 0 1.295099 0.000000 2.181304 4 1 0 1.196737 0.078535 3.268094 5 1 0 1.841273 -0.927932 1.929177 6 1 0 1.935845 0.814087 1.794394 7 6 0 -1.234435 0.005163 2.260832 8 6 0 -2.607259 -0.004997 1.583283 9 6 0 -3.739089 -0.004375 2.617990 10 1 0 -4.709861 -0.013004 2.115639 11 1 0 -3.692647 -0.891448 3.259694 12 1 0 -3.699404 0.883025 3.259694 13 1 0 -2.699607 0.876843 0.933275 14 1 0 -2.695664 -0.887525 0.942740 15 1 0 -1.120967 -0.845103 2.966793 16 1 0 -1.127446 0.856268 2.966793 17 1 0 -0.990690 -0.201046 -0.448381 18 1 0 0.341909 1.051506 -0.309898 19 1 0 0.809889 -0.682164 -0.411002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470731 0.000000 3 C 2.536803 1.477226 0.000000 4 H 3.481205 2.160755 1.094055 0.000000 5 H 2.823662 2.112231 1.105862 1.794743 0.000000 6 H 2.762261 2.124851 1.105890 1.805301 1.749783 7 C 2.575892 1.465645 2.530789 2.632595 3.231198 8 C 3.050346 2.609692 3.947917 4.161244 4.556412 9 C 4.564502 3.911139 5.053094 4.979146 5.698058 10 H 5.163225 4.753827 6.005333 6.018674 6.617343 11 H 5.005589 4.198894 5.180271 4.984678 5.691738 12 H 5.009085 4.203060 5.185337 4.961801 5.979042 13 H 2.987931 2.888873 4.275992 4.611960 4.986845 14 H 2.990496 2.886707 4.271760 4.635874 4.643112 15 H 3.282168 2.051577 2.677418 2.513094 3.139805 16 H 3.287277 2.059741 2.686803 2.469308 3.615703 17 H 1.105862 2.169073 3.490057 4.321480 3.768443 18 H 1.148305 2.095998 2.867111 3.805185 3.343610 19 H 1.135865 2.159210 2.724120 3.776780 2.569162 6 7 8 9 10 6 H 0.000000 7 C 3.304935 0.000000 8 C 4.621175 1.530955 0.000000 9 C 5.792501 2.530009 1.533512 0.000000 10 H 6.704677 3.478505 2.168963 1.093082 0.000000 11 H 6.061013 2.800793 2.184997 1.095828 1.765007 12 H 5.823048 2.800793 2.188999 1.095828 1.769958 13 H 4.715175 2.160778 1.099400 2.166871 2.496184 14 H 5.007162 2.160891 1.094060 2.162210 2.489471 15 H 3.670359 1.110949 2.197485 2.771831 3.781139 16 H 3.280252 1.110949 2.201300 2.771831 3.783357 17 H 3.824283 2.727961 2.603727 4.122501 4.521260 18 H 2.650480 3.191920 3.660318 5.132443 5.704104 19 H 2.893150 3.433712 4.014054 5.507031 6.107318 11 12 13 14 15 11 H 0.000000 12 H 1.774486 0.000000 13 H 3.086293 2.532164 0.000000 14 H 2.522353 3.083929 1.764398 0.000000 15 H 2.588721 3.117781 3.097159 2.564811 0.000000 16 H 3.117781 2.588721 2.570468 3.097888 1.701384 17 H 4.639725 4.718280 2.447697 2.305083 3.477815 18 H 5.726666 5.394682 3.290412 3.815206 4.058798 19 H 5.812971 6.021424 4.068679 3.763468 3.894130 16 17 18 19 16 H 0.000000 17 H 3.577713 0.000000 18 H 3.596363 1.834090 0.000000 19 H 4.186829 1.864123 1.798566 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439087 1.391076 -0.011896 2 6 0 1.090063 -0.037618 -0.003871 3 6 0 2.179534 -1.035236 -0.001070 4 1 0 1.826238 -2.067220 0.083475 5 1 0 2.767987 -0.924670 -0.930818 6 1 0 2.895505 -0.807293 0.810361 7 6 0 -0.296596 -0.512154 0.006629 8 6 0 -1.469430 0.471778 -0.006086 9 6 0 -2.814473 -0.264745 0.001122 10 1 0 -3.638314 0.453589 -0.009441 11 1 0 -2.923507 -0.903656 -0.882475 12 1 0 -2.926341 -0.892997 0.891977 13 1 0 -1.403030 1.129623 0.872270 14 1 0 -1.405155 1.110489 -0.892023 15 1 0 -0.355691 -1.229203 -0.839867 16 1 0 -0.358408 -1.218983 0.861484 17 1 0 0.582684 2.060727 -0.214562 18 1 0 1.846982 1.616340 1.037620 19 1 0 2.321940 1.594646 -0.696965 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9020884 1.7458586 1.4558598 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.9458637351 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 116 RedAO= T EigKep= 3.03D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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. 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) = -236.182879889 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0110 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.50507 -10.40301 -10.39783 -10.39445 -10.35067 Alpha occ. eigenvalues -- -10.31248 -1.05626 -0.95390 -0.91436 -0.87260 Alpha occ. eigenvalues -- -0.76821 -0.73651 -0.67079 -0.66926 -0.64597 Alpha occ. eigenvalues -- -0.62082 -0.59057 -0.58363 -0.57767 -0.56206 Alpha occ. eigenvalues -- -0.55627 -0.51081 -0.49620 -0.48984 Alpha virt. eigenvalues -- -0.31207 -0.10014 -0.05735 -0.05163 -0.04936 Alpha virt. eigenvalues -- -0.04592 -0.03396 -0.02246 -0.00807 0.00399 Alpha virt. eigenvalues -- 0.02456 0.02895 0.03685 0.04927 0.05409 Alpha virt. eigenvalues -- 0.05702 0.10197 0.12042 0.13784 0.30452 Alpha virt. eigenvalues -- 0.31266 0.33164 0.34083 0.37934 0.40570 Alpha virt. eigenvalues -- 0.41104 0.42536 0.46160 0.47061 0.49965 Alpha virt. eigenvalues -- 0.51252 0.54126 0.54462 0.58180 0.61591 Alpha virt. eigenvalues -- 0.61965 0.65271 0.67815 0.68998 0.70190 Alpha virt. eigenvalues -- 0.71161 0.72548 0.73727 0.75523 0.76139 Alpha virt. eigenvalues -- 0.76274 0.77602 0.82672 0.83123 0.84542 Alpha virt. eigenvalues -- 0.85907 0.97445 1.11964 1.15732 1.18875 Alpha virt. eigenvalues -- 1.22595 1.26428 1.37186 1.48284 1.52066 Alpha virt. eigenvalues -- 1.57417 1.62540 1.63204 1.70658 1.73720 Alpha virt. eigenvalues -- 1.73990 1.80548 1.81826 1.83685 1.85644 Alpha virt. eigenvalues -- 1.88465 1.96276 1.99927 2.01862 2.04798 Alpha virt. eigenvalues -- 2.08420 2.15601 2.16250 2.21693 2.24069 Alpha virt. eigenvalues -- 2.25038 2.35067 2.41547 2.45627 2.62776 Alpha virt. eigenvalues -- 2.68060 3.85960 4.01230 4.05534 4.11166 Alpha virt. eigenvalues -- 4.19370 4.36060 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.226653 0.382316 -0.068700 0.003923 -0.002587 -0.001598 2 C 0.382316 4.788730 0.360766 -0.034728 -0.016784 -0.022111 3 C -0.068700 0.360766 5.226051 0.376497 0.348374 0.355031 4 H 0.003923 -0.034728 0.376497 0.456307 -0.018346 -0.018914 5 H -0.002587 -0.016784 0.348374 -0.018346 0.445803 -0.015723 6 H -0.001598 -0.022111 0.355031 -0.018914 -0.015723 0.448677 7 C -0.053571 0.389378 -0.047643 -0.002056 0.000942 0.001691 8 C -0.006426 -0.033616 0.004085 0.000173 -0.000105 -0.000104 9 C 0.000389 0.004151 -0.000127 -0.000009 0.000002 0.000002 10 H 0.000001 -0.000137 0.000002 0.000000 -0.000000 -0.000000 11 H -0.000001 0.000053 -0.000002 0.000001 -0.000000 0.000000 12 H -0.000011 0.000120 -0.000000 0.000001 0.000000 0.000000 13 H 0.001118 -0.005172 -0.000052 0.000003 -0.000004 0.000015 14 H -0.000881 -0.003000 -0.000020 0.000004 0.000019 -0.000004 15 H 0.002667 -0.028423 -0.003864 0.001796 -0.000949 0.000383 16 H 0.002737 -0.027440 -0.004261 0.002248 0.000441 -0.000764 17 H 0.366648 -0.025726 0.003809 -0.000108 -0.000122 0.000028 18 H 0.336711 -0.016095 -0.003324 -0.000144 0.000619 -0.000103 19 H 0.358040 -0.028241 -0.002786 0.000030 0.000690 0.000957 7 8 9 10 11 12 1 C -0.053571 -0.006426 0.000389 0.000001 -0.000001 -0.000011 2 C 0.389378 -0.033616 0.004151 -0.000137 0.000053 0.000120 3 C -0.047643 0.004085 -0.000127 0.000002 -0.000002 -0.000000 4 H -0.002056 0.000173 -0.000009 0.000000 0.000001 0.000001 5 H 0.000942 -0.000105 0.000002 -0.000000 -0.000000 0.000000 6 H 0.001691 -0.000104 0.000002 -0.000000 0.000000 0.000000 7 C 5.193076 0.344918 -0.039859 0.003720 -0.005760 -0.005660 8 C 0.344918 4.999564 0.361790 -0.025970 -0.035153 -0.034498 9 C -0.039859 0.361790 5.054208 0.380811 0.381687 0.381546 10 H 0.003720 -0.025970 0.380811 0.501249 -0.025217 -0.024743 11 H -0.005760 -0.035153 0.381687 -0.025217 0.538035 -0.029515 12 H -0.005660 -0.034498 0.381546 -0.024743 -0.029515 0.536607 13 H -0.039242 0.383091 -0.032220 -0.002719 0.004462 -0.004076 14 H -0.041217 0.383557 -0.031962 -0.002689 -0.004208 0.004400 15 H 0.346461 -0.030989 -0.001083 -0.000038 0.004467 -0.000365 16 H 0.346307 -0.030530 -0.000868 -0.000033 -0.000395 0.004331 17 H -0.008632 0.007437 -0.000081 0.000004 0.000005 0.000010 18 H 0.001613 0.000014 -0.000007 -0.000000 -0.000000 0.000001 19 H 0.003140 0.000064 -0.000003 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.001118 -0.000881 0.002667 0.002737 0.366648 0.336711 2 C -0.005172 -0.003000 -0.028423 -0.027440 -0.025726 -0.016095 3 C -0.000052 -0.000020 -0.003864 -0.004261 0.003809 -0.003324 4 H 0.000003 0.000004 0.001796 0.002248 -0.000108 -0.000144 5 H -0.000004 0.000019 -0.000949 0.000441 -0.000122 0.000619 6 H 0.000015 -0.000004 0.000383 -0.000764 0.000028 -0.000103 7 C -0.039242 -0.041217 0.346461 0.346307 -0.008632 0.001613 8 C 0.383091 0.383557 -0.030989 -0.030530 0.007437 0.000014 9 C -0.032220 -0.031962 -0.001083 -0.000868 -0.000081 -0.000007 10 H -0.002719 -0.002689 -0.000038 -0.000033 0.000004 -0.000000 11 H 0.004462 -0.004208 0.004467 -0.000395 0.000005 -0.000000 12 H -0.004076 0.004400 -0.000365 0.004331 0.000010 0.000001 13 H 0.549626 -0.034759 0.004195 -0.003315 0.000366 0.000097 14 H -0.034759 0.545715 -0.003207 0.004113 0.003589 -0.000005 15 H 0.004195 -0.003207 0.474203 -0.019734 0.000015 0.000068 16 H -0.003315 0.004113 -0.019734 0.474654 0.000250 -0.000539 17 H 0.000366 0.003589 0.000015 0.000250 0.441201 -0.015775 18 H 0.000097 -0.000005 0.000068 -0.000539 -0.015775 0.447390 19 H 0.000028 -0.000028 -0.000268 -0.000016 -0.018298 -0.013909 19 1 C 0.358040 2 C -0.028241 3 C -0.002786 4 H 0.000030 5 H 0.000690 6 H 0.000957 7 C 0.003140 8 C 0.000064 9 C -0.000003 10 H -0.000000 11 H 0.000000 12 H -0.000000 13 H 0.000028 14 H -0.000028 15 H -0.000268 16 H -0.000016 17 H -0.018298 18 H -0.013909 19 H 0.450145 Mulliken charges: 1 1 C -0.547425 2 C 0.315959 3 C -0.543837 4 H 0.233320 5 H 0.257732 6 H 0.252537 7 C -0.387607 8 C -0.287303 9 C -0.458367 10 H 0.195759 11 H 0.171541 12 H 0.171853 13 H 0.178559 14 H 0.180582 15 H 0.254663 16 H 0.252814 17 H 0.245378 18 H 0.263389 19 H 0.250454 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.211795 2 C 0.315959 3 C 0.199752 7 C 0.119870 8 C 0.071838 9 C 0.080786 Electronic spatial extent (au): = 863.3010 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.2062 Y= -0.1219 Z= 0.1139 Tot= 4.2095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.4326 YY= -30.8013 ZZ= -35.2541 XY= 0.2281 XZ= 0.1855 YZ= 0.3252 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3967 YY= -1.9719 ZZ= -6.4248 XY= 0.2281 XZ= 0.1855 YZ= 0.3252 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.8668 YYY= 1.1387 ZZZ= 0.6663 XYY= 8.6479 XXY= 0.3080 XXZ= -0.3765 XZZ= 4.9648 YZZ= -0.2667 YYZ= 0.3104 XYZ= 0.8229 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -714.9751 YYYY= -213.9425 ZZZZ= -65.0554 XXXY= -10.8441 XXXZ= -1.7173 YYYX= 0.7380 YYYZ= -0.2202 ZZZX= 0.8659 ZZZY= 2.0895 XXYY= -157.3759 XXZZ= -136.2324 YYZZ= -45.0085 XXYZ= 0.5811 YYXZ= 0.7236 ZZXY= 3.3898 N-N= 2.429458637351D+02 E-N=-1.021031816078D+03 KE= 2.336148972986D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012538546 0.005347662 -0.012835767 2 6 0.001369234 -0.001694322 -0.002153653 3 6 0.002566864 0.000940934 -0.000052601 4 1 0.000525340 0.000185311 -0.001889984 5 1 -0.001499808 0.001905427 0.000521063 6 1 -0.001732914 -0.002855082 0.001486870 7 6 -0.000371718 0.000954278 0.000723916 8 6 0.000114330 0.003641568 0.000015822 9 6 -0.000070545 -0.000745793 0.000010811 10 1 -0.000005795 0.000434902 -0.000008967 11 1 0.000118013 0.000029240 0.000234611 12 1 -0.000083467 0.000011848 -0.000281412 13 1 0.000013601 -0.001380723 0.000826241 14 1 -0.000103478 -0.001475248 -0.000864449 15 1 0.000173876 -0.000289291 -0.000054411 16 1 -0.000389382 -0.000318421 -0.000513247 17 1 0.011185301 0.001878120 0.002870274 18 1 -0.008018014 -0.020063057 0.004958789 19 1 -0.016329984 0.013492646 0.007006095 ------------------------------------------------------------------- Cartesian Forces: Max 0.020063057 RMS 0.005195860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022281910 RMS 0.003667388 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00323 0.00356 0.01067 0.01149 0.01153 Eigenvalues --- 0.01220 0.03239 0.03652 0.04857 0.05043 Eigenvalues --- 0.05396 0.05571 0.06900 0.07047 0.07810 Eigenvalues --- 0.08086 0.08142 0.11183 0.12022 0.13849 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21820 Eigenvalues --- 0.21896 0.25000 0.25000 0.28859 0.29102 Eigenvalues --- 0.29335 0.30008 0.32500 0.32500 0.33039 Eigenvalues --- 0.33042 0.33042 0.33749 0.34148 0.34148 Eigenvalues --- 0.34348 0.34348 0.34459 0.34889 0.35653 Eigenvalues --- 0.36267 RFO step: Lambda=-4.05626211D-03 EMin= 3.22653661D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02043181 RMS(Int)= 0.00044427 Iteration 2 RMS(Cart)= 0.00053283 RMS(Int)= 0.00001107 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77928 -0.00200 0.00000 -0.00555 -0.00555 2.77373 R2 2.08978 -0.01153 0.00000 -0.03446 -0.03446 2.05532 R3 2.16998 -0.02210 0.00000 -0.07551 -0.07551 2.09447 R4 2.14647 -0.02228 0.00000 -0.07326 -0.07326 2.07321 R5 2.79155 -0.00009 0.00000 -0.00026 -0.00026 2.79129 R6 2.76967 0.00056 0.00000 0.00153 0.00153 2.77119 R7 2.06746 -0.00191 0.00000 -0.00550 -0.00550 2.06197 R8 2.08978 -0.00246 0.00000 -0.00735 -0.00735 2.08243 R9 2.08983 -0.00363 0.00000 -0.01084 -0.01084 2.07899 R10 2.89308 0.00004 0.00000 0.00015 0.00015 2.89323 R11 2.09939 0.00020 0.00000 0.00062 0.00062 2.10001 R12 2.09939 -0.00061 0.00000 -0.00185 -0.00185 2.09754 R13 2.89792 -0.00000 0.00000 -0.00000 -0.00000 2.89791 R14 2.07756 -0.00160 0.00000 -0.00468 -0.00468 2.07289 R15 2.06747 0.00170 0.00000 0.00490 0.00490 2.07238 R16 2.06563 0.00001 0.00000 0.00002 0.00002 2.06564 R17 2.07081 0.00012 0.00000 0.00034 0.00034 2.07116 R18 2.07081 -0.00016 0.00000 -0.00046 -0.00046 2.07036 A1 1.98828 0.00204 0.00000 0.01148 0.01145 1.99973 A2 1.84406 0.00105 0.00000 0.00651 0.00648 1.85054 A3 1.94104 0.00103 0.00000 0.00705 0.00701 1.94805 A4 1.90053 -0.00189 0.00000 -0.01331 -0.01333 1.88721 A5 1.96369 -0.00196 0.00000 -0.01220 -0.01223 1.95145 A6 1.81315 -0.00041 0.00000 -0.00018 -0.00022 1.81293 A7 2.07261 0.00036 0.00000 0.00139 0.00136 2.07397 A8 2.14014 -0.00073 0.00000 -0.00287 -0.00290 2.13724 A9 2.07042 0.00037 0.00000 0.00143 0.00141 2.07183 A10 1.98123 0.00045 0.00000 0.00287 0.00286 1.98409 A11 1.90004 -0.00060 0.00000 -0.00404 -0.00404 1.89601 A12 1.91736 0.00063 0.00000 0.00409 0.00409 1.92145 A13 1.90828 0.00004 0.00000 -0.00019 -0.00019 1.90809 A14 1.92494 -0.00050 0.00000 -0.00242 -0.00242 1.92252 A15 1.82531 -0.00006 0.00000 -0.00066 -0.00066 1.82465 A16 2.11373 -0.00017 0.00000 -0.00115 -0.00115 2.11258 A17 1.82745 -0.00009 0.00000 -0.00029 -0.00029 1.82716 A18 1.83812 0.00029 0.00000 0.00100 0.00099 1.83911 A19 1.94737 0.00022 0.00000 0.00194 0.00195 1.94932 A20 1.95268 -0.00032 0.00000 -0.00302 -0.00302 1.94967 A21 1.74437 0.00013 0.00000 0.00226 0.00226 1.74663 A22 1.94251 0.00007 0.00000 0.00035 0.00035 1.94286 A23 1.90886 0.00014 0.00000 0.00224 0.00224 1.91110 A24 1.91444 -0.00013 0.00000 -0.00179 -0.00179 1.91265 A25 1.91411 -0.00008 0.00000 0.00027 0.00027 1.91437 A26 1.91317 -0.00002 0.00000 -0.00103 -0.00103 1.91214 A27 1.86929 0.00001 0.00000 -0.00005 -0.00004 1.86925 A28 1.92345 0.00000 0.00000 0.00003 0.00002 1.92347 A29 1.94282 0.00016 0.00000 0.00205 0.00205 1.94488 A30 1.94842 -0.00021 0.00000 -0.00238 -0.00238 1.94604 A31 1.87588 0.00017 0.00000 0.00312 0.00312 1.87899 A32 1.88355 -0.00014 0.00000 -0.00290 -0.00291 1.88064 A33 1.88713 0.00003 0.00000 0.00014 0.00014 1.88727 D1 2.94138 -0.00031 0.00000 -0.02658 -0.02658 2.91479 D2 -0.20440 -0.00054 0.00000 -0.04100 -0.04100 -0.24539 D3 -1.25642 -0.00078 0.00000 -0.03208 -0.03210 -1.28852 D4 1.88099 -0.00100 0.00000 -0.04651 -0.04651 1.83448 D5 0.70000 -0.00022 0.00000 -0.02558 -0.02558 0.67442 D6 -2.44577 -0.00045 0.00000 -0.04001 -0.03999 -2.48576 D7 3.06323 -0.00022 0.00000 -0.01897 -0.01898 3.04425 D8 -1.09023 -0.00031 0.00000 -0.02022 -0.02023 -1.11046 D9 0.89895 -0.00038 0.00000 -0.02103 -0.02105 0.87789 D10 -0.07435 -0.00000 0.00000 -0.00512 -0.00510 -0.07945 D11 2.05538 -0.00009 0.00000 -0.00637 -0.00635 2.04902 D12 -2.23863 -0.00016 0.00000 -0.00718 -0.00717 -2.24581 D13 0.01213 -0.00005 0.00000 0.00351 0.00350 0.01563 D14 2.22944 0.00005 0.00000 0.00507 0.00506 2.23450 D15 -2.22303 0.00026 0.00000 0.00777 0.00777 -2.21526 D16 -3.13364 -0.00028 0.00000 -0.01090 -0.01090 3.13865 D17 -0.91633 -0.00018 0.00000 -0.00934 -0.00934 -0.92566 D18 0.91439 0.00003 0.00000 -0.00664 -0.00663 0.90776 D19 3.13650 0.00001 0.00000 0.00524 0.00524 -3.14145 D20 -1.02903 0.00005 0.00000 0.00731 0.00731 -1.02173 D21 1.01626 0.00007 0.00000 0.00752 0.00752 1.02378 D22 0.97440 0.00006 0.00000 0.00475 0.00475 0.97915 D23 3.09205 0.00010 0.00000 0.00682 0.00682 3.09887 D24 -1.14584 0.00012 0.00000 0.00703 0.00703 -1.13881 D25 -0.96353 -0.00004 0.00000 0.00260 0.00260 -0.96093 D26 1.15412 0.00000 0.00000 0.00466 0.00467 1.15879 D27 -3.08377 0.00002 0.00000 0.00488 0.00488 -3.07889 D28 -3.14031 -0.00010 0.00000 -0.00057 -0.00057 -3.14088 D29 -1.06066 0.00021 0.00000 0.00466 0.00466 -1.05600 D30 1.04999 0.00021 0.00000 0.00462 0.00462 1.05461 D31 1.02828 -0.00027 0.00000 -0.00379 -0.00379 1.02449 D32 3.10793 0.00004 0.00000 0.00143 0.00143 3.10937 D33 -1.06460 0.00004 0.00000 0.00140 0.00139 -1.06320 D34 -1.01933 -0.00023 0.00000 -0.00329 -0.00329 -1.02262 D35 1.06032 0.00008 0.00000 0.00194 0.00194 1.06225 D36 -3.11221 0.00008 0.00000 0.00190 0.00190 -3.11032 Item Value Threshold Converged? Maximum Force 0.022282 0.000450 NO RMS Force 0.003667 0.000300 NO Maximum Displacement 0.110392 0.001800 NO RMS Displacement 0.020260 0.001200 NO Predicted change in Energy=-2.075021D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000263 0.002620 0.003833 2 6 0 0.003299 -0.008179 1.471584 3 6 0 1.298979 -0.001206 2.180778 4 1 0 1.205036 0.087038 3.264284 5 1 0 1.839334 -0.929888 1.936013 6 1 0 1.939822 0.802724 1.789177 7 6 0 -1.232150 -0.002638 2.261595 8 6 0 -2.603985 -0.005569 1.581798 9 6 0 -3.737819 0.001513 2.614282 10 1 0 -4.707657 -0.001430 2.110043 11 1 0 -3.696461 -0.882672 3.260610 12 1 0 -3.695229 0.891831 3.251327 13 1 0 -2.691762 0.872744 0.930561 14 1 0 -2.695445 -0.891678 0.942189 15 1 0 -1.120599 -0.855641 2.965072 16 1 0 -1.125863 0.846849 2.968073 17 1 0 -0.962988 -0.225540 -0.447870 18 1 0 0.286065 1.030702 -0.295332 19 1 0 0.801367 -0.623747 -0.406866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467795 0.000000 3 C 2.535179 1.477089 0.000000 4 H 3.477127 2.160328 1.091145 0.000000 5 H 2.826129 2.106245 1.101973 1.789072 0.000000 6 H 2.755276 2.123335 1.100152 1.796680 1.741724 7 C 2.571977 1.466452 2.532419 2.636912 3.224874 8 C 3.044570 2.609613 3.948661 4.165090 4.552243 9 C 4.558922 3.911753 5.055420 4.986144 5.694927 10 H 5.157101 4.754027 6.007052 6.024951 6.614787 11 H 5.005220 4.201616 5.186274 4.996502 5.692259 12 H 4.998969 4.201977 5.185142 4.965930 5.973282 13 H 2.976594 2.886535 4.272335 4.609624 4.979081 14 H 2.990700 2.888606 4.275800 4.643680 4.642560 15 H 3.280351 2.052278 2.683195 2.527203 3.134594 16 H 3.281222 2.060476 2.686799 2.469442 3.607539 17 H 1.087627 2.159921 3.475142 4.310234 3.745933 18 H 1.108348 2.069112 2.867394 3.795508 3.351934 19 H 1.097096 2.131763 2.707597 3.761052 2.580732 6 7 8 9 10 6 H 0.000000 7 C 3.306538 0.000000 8 C 4.619797 1.531033 0.000000 9 C 5.792957 2.530372 1.533510 0.000000 10 H 6.703625 3.478809 2.168985 1.093092 0.000000 11 H 6.064105 2.800950 2.186602 1.096009 1.767175 12 H 5.822338 2.801143 2.187114 1.095585 1.767895 13 H 4.711019 2.160650 1.096926 2.165223 2.493830 14 H 5.007403 2.161586 1.096655 2.163383 2.491068 15 H 3.674110 1.111278 2.199205 2.776258 3.785199 16 H 3.284839 1.109971 2.198459 2.768046 3.779556 17 H 3.806312 2.731910 2.619314 4.138600 4.540450 18 H 2.670592 3.148118 3.598592 5.071166 5.638119 19 H 2.855434 3.411987 3.991660 5.488397 6.088633 11 12 13 14 15 11 H 0.000000 12 H 1.774528 0.000000 13 H 3.085455 2.528490 0.000000 14 H 2.525310 3.084248 1.764463 0.000000 15 H 2.592901 3.124791 3.097596 2.563882 0.000000 16 H 3.112041 2.585324 2.569858 3.096816 1.702501 17 H 4.653657 4.732622 2.468797 2.318925 3.474196 18 H 5.671529 5.333740 3.224162 3.757181 4.020850 19 H 5.809293 5.991555 4.028666 3.757584 3.888148 16 17 18 19 16 H 0.000000 17 H 3.584022 0.000000 18 H 3.560500 1.778074 0.000000 19 H 4.155368 1.809199 1.736427 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.433750 1.390636 -0.009339 2 6 0 1.091769 -0.036764 -0.009865 3 6 0 2.184155 -1.030908 0.002905 4 1 0 1.837941 -2.061230 0.098668 5 1 0 2.765989 -0.926652 -0.927119 6 1 0 2.899980 -0.795549 0.804488 7 6 0 -0.294899 -0.513765 0.000408 8 6 0 -1.468214 0.469759 -0.008164 9 6 0 -2.813185 -0.266802 0.005411 10 1 0 -3.637112 0.451490 -0.001685 11 1 0 -2.926002 -0.910840 -0.874203 12 1 0 -2.920809 -0.889771 0.900192 13 1 0 -1.399363 1.129452 0.865513 14 1 0 -1.407479 1.106750 -0.898786 15 1 0 -0.352913 -1.229648 -0.847581 16 1 0 -0.356998 -1.219491 0.854885 17 1 0 0.604141 2.054629 -0.241274 18 1 0 1.783492 1.621151 1.016809 19 1 0 2.308880 1.596772 -0.638047 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9283350 1.7482978 1.4577039 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.4171505260 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 116 RedAO= T EigKep= 3.02D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611650/Gau-3498.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000566 0.000241 -0.000873 Ang= 0.12 deg. 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. 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) = -236.185016691 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002899636 0.000618768 0.000017599 2 6 -0.000259665 0.000281004 0.000703270 3 6 -0.000440922 -0.000054990 -0.000254759 4 1 -0.000072705 0.000041040 0.000046827 5 1 -0.000077668 -0.000395125 -0.000089913 6 1 0.000100657 -0.000207144 -0.000270345 7 6 0.000040656 0.000387023 0.000244322 8 6 0.000055421 0.000196867 -0.000135891 9 6 0.000001496 -0.000277492 0.000036785 10 1 0.000012431 0.000097332 -0.000009825 11 1 0.000036704 0.000106210 -0.000027824 12 1 -0.000048731 0.000101682 0.000035938 13 1 0.000057085 -0.000143368 -0.000002091 14 1 -0.000015342 -0.000098430 -0.000069981 15 1 -0.000049419 -0.000074426 -0.000044709 16 1 0.000013399 -0.000045890 -0.000052211 17 1 -0.000930703 -0.000557536 -0.000147015 18 1 -0.001432229 0.000293638 0.000197395 19 1 0.000109899 -0.000269164 -0.000177572 ------------------------------------------------------------------- Cartesian Forces: Max 0.002899636 RMS 0.000494384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001138165 RMS 0.000283005 Search for a local minimum. Step number 2 out of a maximum of 97 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= -2.14D-03 DEPred=-2.08D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 5.0454D-01 4.5606D-01 Trust test= 1.03D+00 RLast= 1.52D-01 DXMaxT set to 4.56D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00323 0.00356 0.01057 0.01109 0.01154 Eigenvalues --- 0.01220 0.03249 0.03651 0.04857 0.05046 Eigenvalues --- 0.05401 0.05566 0.06801 0.07017 0.07811 Eigenvalues --- 0.08003 0.08090 0.11168 0.12025 0.13843 Eigenvalues --- 0.15972 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16099 0.21807 Eigenvalues --- 0.21896 0.24944 0.24999 0.28901 0.29102 Eigenvalues --- 0.29335 0.30509 0.32498 0.32500 0.33028 Eigenvalues --- 0.33042 0.33742 0.33962 0.34148 0.34174 Eigenvalues --- 0.34339 0.34371 0.34459 0.35098 0.35692 Eigenvalues --- 0.36275 RFO step: Lambda=-2.06209614D-04 EMin= 3.22654777D-03 Quartic linear search produced a step of 0.01968. Iteration 1 RMS(Cart)= 0.01915805 RMS(Int)= 0.00041780 Iteration 2 RMS(Cart)= 0.00042269 RMS(Int)= 0.00000455 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77373 0.00011 -0.00011 0.00019 0.00008 2.77381 R2 2.05532 0.00100 -0.00068 0.00239 0.00171 2.05703 R3 2.09447 -0.00015 -0.00149 -0.00205 -0.00353 2.09094 R4 2.07321 0.00030 -0.00144 -0.00045 -0.00190 2.07132 R5 2.79129 -0.00071 -0.00001 -0.00206 -0.00207 2.78923 R6 2.77119 -0.00010 0.00003 -0.00025 -0.00022 2.77097 R7 2.06197 0.00006 -0.00011 0.00006 -0.00005 2.06191 R8 2.08243 0.00031 -0.00014 0.00082 0.00068 2.08310 R9 2.07899 0.00000 -0.00021 -0.00021 -0.00042 2.07856 R10 2.89323 -0.00001 0.00000 -0.00003 -0.00003 2.89321 R11 2.10001 0.00002 0.00001 0.00009 0.00010 2.10011 R12 2.09754 -0.00007 -0.00004 -0.00025 -0.00028 2.09726 R13 2.89791 0.00002 -0.00000 0.00007 0.00007 2.89799 R14 2.07289 -0.00012 -0.00009 -0.00045 -0.00054 2.07235 R15 2.07238 0.00012 0.00010 0.00046 0.00056 2.07294 R16 2.06564 -0.00001 0.00000 -0.00002 -0.00002 2.06563 R17 2.07116 -0.00010 0.00001 -0.00029 -0.00029 2.07087 R18 2.07036 0.00010 -0.00001 0.00029 0.00028 2.07064 A1 1.99973 -0.00070 0.00023 -0.00608 -0.00586 1.99387 A2 1.85054 -0.00011 0.00013 -0.00016 -0.00005 1.85049 A3 1.94805 0.00042 0.00014 0.00408 0.00421 1.95225 A4 1.88721 -0.00019 -0.00026 -0.00436 -0.00464 1.88257 A5 1.95145 0.00000 -0.00024 -0.00099 -0.00123 1.95023 A6 1.81293 0.00069 -0.00000 0.00871 0.00869 1.82162 A7 2.07397 -0.00043 0.00003 -0.00171 -0.00169 2.07228 A8 2.13724 -0.00008 -0.00006 -0.00036 -0.00042 2.13682 A9 2.07183 0.00052 0.00003 0.00217 0.00219 2.07402 A10 1.98409 0.00001 0.00006 0.00044 0.00049 1.98458 A11 1.89601 -0.00038 -0.00008 -0.00313 -0.00321 1.89280 A12 1.92145 0.00003 0.00008 0.00060 0.00068 1.92213 A13 1.90809 0.00012 -0.00000 0.00015 0.00014 1.90823 A14 1.92252 0.00017 -0.00005 0.00213 0.00208 1.92460 A15 1.82465 0.00005 -0.00001 -0.00034 -0.00036 1.82429 A16 2.11258 -0.00042 -0.00002 -0.00224 -0.00227 2.11032 A17 1.82716 0.00022 -0.00001 0.00114 0.00113 1.82829 A18 1.83911 0.00010 0.00002 -0.00004 -0.00002 1.83909 A19 1.94932 0.00005 0.00004 0.00022 0.00026 1.94958 A20 1.94967 0.00015 -0.00006 0.00060 0.00054 1.95021 A21 1.74663 -0.00002 0.00004 0.00089 0.00094 1.74756 A22 1.94286 -0.00000 0.00001 0.00009 0.00010 1.94296 A23 1.91110 -0.00001 0.00004 -0.00016 -0.00011 1.91099 A24 1.91265 -0.00001 -0.00004 -0.00006 -0.00010 1.91256 A25 1.91437 0.00002 0.00001 0.00023 0.00024 1.91461 A26 1.91214 0.00002 -0.00002 0.00030 0.00028 1.91242 A27 1.86925 -0.00002 -0.00000 -0.00043 -0.00043 1.86882 A28 1.92347 -0.00003 0.00000 -0.00020 -0.00020 1.92327 A29 1.94488 0.00000 0.00004 0.00029 0.00033 1.94521 A30 1.94604 0.00002 -0.00005 -0.00010 -0.00015 1.94590 A31 1.87899 0.00006 0.00006 0.00080 0.00086 1.87985 A32 1.88064 -0.00005 -0.00006 -0.00080 -0.00086 1.87978 A33 1.88727 -0.00001 0.00000 -0.00000 0.00000 1.88727 D1 2.91479 -0.00042 -0.00052 -0.04790 -0.04843 2.86637 D2 -0.24539 -0.00034 -0.00081 -0.04152 -0.04233 -0.28773 D3 -1.28852 -0.00114 -0.00063 -0.05699 -0.05762 -1.34613 D4 1.83448 -0.00106 -0.00092 -0.05060 -0.05152 1.78296 D5 0.67442 -0.00019 -0.00050 -0.04490 -0.04539 0.62903 D6 -2.48576 -0.00011 -0.00079 -0.03852 -0.03930 -2.52506 D7 3.04425 -0.00002 -0.00037 -0.01103 -0.01141 3.03284 D8 -1.11046 -0.00013 -0.00040 -0.01282 -0.01322 -1.12368 D9 0.87789 -0.00027 -0.00041 -0.01463 -0.01505 0.86285 D10 -0.07945 -0.00008 -0.00010 -0.01715 -0.01725 -0.09670 D11 2.04902 -0.00020 -0.00013 -0.01894 -0.01907 2.02996 D12 -2.24581 -0.00033 -0.00014 -0.02075 -0.02089 -2.26670 D13 0.01563 -0.00002 0.00007 -0.00333 -0.00326 0.01237 D14 2.23450 -0.00008 0.00010 -0.00369 -0.00359 2.23091 D15 -2.21526 0.00001 0.00015 -0.00232 -0.00217 -2.21743 D16 3.13865 0.00004 -0.00021 0.00301 0.00280 3.14145 D17 -0.92566 -0.00002 -0.00018 0.00265 0.00247 -0.92319 D18 0.90776 0.00007 -0.00013 0.00402 0.00389 0.91165 D19 -3.14145 0.00006 0.00010 0.00979 0.00989 -3.13156 D20 -1.02173 0.00008 0.00014 0.01004 0.01018 -1.01155 D21 1.02378 0.00004 0.00015 0.00939 0.00954 1.03331 D22 0.97915 0.00007 0.00009 0.00988 0.00998 0.98912 D23 3.09887 0.00009 0.00013 0.01013 0.01026 3.10913 D24 -1.13881 0.00005 0.00014 0.00948 0.00962 -1.12919 D25 -0.96093 -0.00002 0.00005 0.00831 0.00836 -0.95257 D26 1.15879 -0.00000 0.00009 0.00856 0.00865 1.16744 D27 -3.07889 -0.00004 0.00010 0.00791 0.00800 -3.07088 D28 -3.14088 -0.00004 -0.00001 -0.00006 -0.00007 -3.14095 D29 -1.05600 0.00002 0.00009 0.00100 0.00109 -1.05491 D30 1.05461 0.00002 0.00009 0.00114 0.00123 1.05584 D31 1.02449 -0.00004 -0.00007 -0.00008 -0.00016 1.02433 D32 3.10937 0.00002 0.00003 0.00098 0.00101 3.11038 D33 -1.06320 0.00003 0.00003 0.00112 0.00114 -1.06206 D34 -1.02262 -0.00003 -0.00006 0.00013 0.00006 -1.02256 D35 1.06225 0.00002 0.00004 0.00119 0.00123 1.06348 D36 -3.11032 0.00003 0.00004 0.00133 0.00136 -3.10895 Item Value Threshold Converged? Maximum Force 0.001138 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.105908 0.001800 NO RMS Displacement 0.019146 0.001200 NO Predicted change in Energy=-1.096794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000432 0.006828 0.006622 2 6 0 0.004588 -0.006806 1.474393 3 6 0 1.300822 -0.005299 2.180322 4 1 0 1.210480 0.092496 3.263287 5 1 0 1.829276 -0.942726 1.941364 6 1 0 1.949538 0.787097 1.778927 7 6 0 -1.230802 -0.006381 2.264296 8 6 0 -2.601045 -0.007707 1.581324 9 6 0 -3.737374 0.007369 2.611035 10 1 0 -4.705885 0.005531 2.104269 11 1 0 -3.700102 -0.873439 3.261950 12 1 0 -3.694022 0.900983 3.243656 13 1 0 -2.684208 0.867803 0.926204 14 1 0 -2.693690 -0.896262 0.944781 15 1 0 -1.119579 -0.862540 2.964066 16 1 0 -1.126015 0.840516 2.973866 17 1 0 -0.954332 -0.264723 -0.440130 18 1 0 0.230021 1.047838 -0.289824 19 1 0 0.825580 -0.582744 -0.409257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467840 0.000000 3 C 2.533008 1.475994 0.000000 4 H 3.475258 2.159671 1.091118 0.000000 5 H 2.826579 2.103211 1.102331 1.789433 0.000000 6 H 2.747526 2.122699 1.099928 1.797776 1.741589 7 C 2.571615 1.466334 2.533016 2.639624 3.216381 8 C 3.040983 2.607827 3.947577 4.167345 4.542206 9 C 4.555673 3.910810 5.056588 4.991386 5.686715 10 H 5.152625 4.752416 6.007198 6.029450 6.605609 11 H 5.006594 4.203706 5.189685 5.004683 5.685312 12 H 4.992684 4.199297 5.186568 4.970733 5.966746 13 H 2.965502 2.880118 4.267972 4.607782 4.967908 14 H 2.992324 2.890039 4.275102 4.647112 4.631691 15 H 3.279740 2.053085 2.684670 2.535902 3.122194 16 H 3.281532 2.060252 2.689730 2.470325 3.602743 17 H 1.088532 2.156721 3.466956 4.304569 3.725544 18 H 1.106478 2.067741 2.890905 3.807699 3.390894 19 H 1.096093 2.133979 2.695407 3.753888 2.581165 6 7 8 9 10 6 H 0.000000 7 C 3.313571 0.000000 8 C 4.623696 1.531019 0.000000 9 C 5.800116 2.530478 1.533549 0.000000 10 H 6.709050 3.478787 2.168870 1.093083 0.000000 11 H 6.072493 2.800812 2.186760 1.095857 1.767601 12 H 5.831653 2.801769 2.187158 1.095735 1.767456 13 H 4.712245 2.160343 1.096639 2.165216 2.493698 14 H 5.008898 2.161724 1.096950 2.163845 2.491299 15 H 3.680398 1.111331 2.199422 2.781047 3.788719 16 H 3.299963 1.109821 2.198720 2.764955 3.777416 17 H 3.803025 2.730769 2.619924 4.138715 4.541053 18 H 2.702676 3.125526 3.553914 5.023722 5.584018 19 H 2.815652 3.421811 4.004353 5.503721 6.104178 11 12 13 14 15 11 H 0.000000 12 H 1.774527 0.000000 13 H 3.085397 2.528124 0.000000 14 H 2.526392 3.084733 1.764188 0.000000 15 H 2.597683 3.133041 3.097585 2.560561 0.000000 16 H 3.105892 2.582849 2.573253 3.096964 1.703096 17 H 4.649213 4.736565 2.478297 2.311317 3.460237 18 H 5.634916 5.282534 3.162889 3.721809 4.007338 19 H 5.834729 5.997668 4.025687 3.783777 3.904002 16 17 18 19 16 H 0.000000 17 H 3.592547 0.000000 18 H 3.540266 1.774289 0.000000 19 H 4.156911 1.808363 1.740044 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431347 1.390120 -0.007863 2 6 0 1.091667 -0.037876 -0.007485 3 6 0 2.186543 -1.027664 0.003646 4 1 0 1.845114 -2.058351 0.111566 5 1 0 2.756200 -0.928292 -0.934837 6 1 0 2.911272 -0.781595 0.793621 7 6 0 -0.294350 -0.516486 -0.002278 8 6 0 -1.466555 0.468317 -0.013174 9 6 0 -2.812421 -0.266474 0.009190 10 1 0 -3.635328 0.452953 0.000360 11 1 0 -2.928675 -0.916615 -0.865283 12 1 0 -2.918362 -0.882871 0.908893 13 1 0 -1.393932 1.133242 0.855859 14 1 0 -1.407618 1.100120 -0.907965 15 1 0 -0.350147 -1.231196 -0.851472 16 1 0 -0.358586 -1.222533 0.851580 17 1 0 0.607733 2.045343 -0.285790 18 1 0 1.724043 1.634744 1.030782 19 1 0 2.330901 1.595417 -0.599534 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9377253 1.7492635 1.4588465 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.4858785175 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 116 RedAO= T EigKep= 3.02D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611650/Gau-3498.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000968 0.000283 -0.000447 Ang= 0.13 deg. 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. 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) = -236.185219694 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001557160 -0.000988447 0.000279832 2 6 0.000120860 -0.000563497 0.000445892 3 6 -0.000450965 0.000304489 0.000045066 4 1 0.000046430 -0.000007955 0.000097494 5 1 -0.000124388 -0.000376853 -0.000059385 6 1 0.000246692 -0.000165336 -0.000279264 7 6 -0.000000068 0.000592031 0.000111904 8 6 -0.000015240 0.000016437 0.000024956 9 6 -0.000027457 -0.000041781 -0.000024006 10 1 -0.000008077 -0.000000786 0.000005457 11 1 0.000007928 0.000025981 -0.000016221 12 1 0.000003536 0.000017629 0.000000668 13 1 -0.000002702 0.000020615 -0.000077666 14 1 -0.000019509 0.000014480 0.000056839 15 1 0.000013403 0.000013126 -0.000107320 16 1 -0.000071589 -0.000008994 -0.000012905 17 1 -0.000698944 -0.000215739 -0.000221085 18 1 -0.001099789 0.001412950 -0.000068980 19 1 0.000522717 -0.000048350 -0.000201274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001557160 RMS 0.000400767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001119601 RMS 0.000272704 Search for a local minimum. Step number 3 out of a maximum of 97 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= -2.03D-04 DEPred=-1.10D-04 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 7.6700D-01 3.8440D-01 Trust test= 1.85D+00 RLast= 1.28D-01 DXMaxT set to 4.56D-01 ITU= 1 1 0 Eigenvalues --- 0.00045 0.00323 0.00370 0.01076 0.01220 Eigenvalues --- 0.01450 0.03266 0.03653 0.04856 0.05055 Eigenvalues --- 0.05401 0.05582 0.06884 0.07178 0.07811 Eigenvalues --- 0.08072 0.08497 0.11149 0.12026 0.13921 Eigenvalues --- 0.15866 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16024 0.16696 0.21888 Eigenvalues --- 0.22245 0.24949 0.25196 0.29102 0.29334 Eigenvalues --- 0.30237 0.32470 0.32497 0.32957 0.33036 Eigenvalues --- 0.33499 0.33641 0.34106 0.34148 0.34244 Eigenvalues --- 0.34355 0.34459 0.34678 0.35590 0.36173 Eigenvalues --- 0.44990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.36786889D-03. DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 Iteration 1 RMS(Cart)= 0.08804206 RMS(Int)= 0.03502642 Iteration 2 RMS(Cart)= 0.04726587 RMS(Int)= 0.00303667 Iteration 3 RMS(Cart)= 0.00305123 RMS(Int)= 0.00020530 Iteration 4 RMS(Cart)= 0.00000959 RMS(Int)= 0.00020518 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77381 0.00021 0.00000 0.00172 0.00172 2.77553 R2 2.05703 0.00076 0.00000 0.01098 0.01098 2.06801 R3 2.09094 0.00112 0.00000 -0.01038 -0.01038 2.08056 R4 2.07132 0.00050 0.00000 -0.01075 -0.01075 2.06056 R5 2.78923 -0.00034 0.00000 -0.01203 -0.01203 2.77719 R6 2.77097 0.00008 0.00000 -0.00003 -0.00003 2.77094 R7 2.06191 0.00009 0.00000 0.00007 0.00007 2.06198 R8 2.08310 0.00027 0.00000 0.00480 0.00480 2.08790 R9 2.07856 0.00013 0.00000 -0.00171 -0.00171 2.07685 R10 2.89321 0.00007 0.00000 0.00073 0.00073 2.89393 R11 2.10011 -0.00008 0.00000 -0.00030 -0.00030 2.09981 R12 2.09726 -0.00002 0.00000 -0.00163 -0.00163 2.09562 R13 2.89799 -0.00001 0.00000 0.00024 0.00024 2.89822 R14 2.07235 0.00006 0.00000 -0.00218 -0.00218 2.07016 R15 2.07294 -0.00004 0.00000 0.00249 0.00249 2.07542 R16 2.06563 0.00001 0.00000 -0.00002 -0.00002 2.06561 R17 2.07087 -0.00003 0.00000 -0.00147 -0.00147 2.06939 R18 2.07064 0.00001 0.00000 0.00128 0.00128 2.07192 A1 1.99387 -0.00027 0.00000 -0.03208 -0.03247 1.96140 A2 1.85049 -0.00040 0.00000 -0.01089 -0.01176 1.83872 A3 1.95225 0.00034 0.00000 0.03109 0.03093 1.98318 A4 1.88257 -0.00033 0.00000 -0.03958 -0.04076 1.84181 A5 1.95023 0.00013 0.00000 0.00016 0.00031 1.95054 A6 1.82162 0.00055 0.00000 0.05555 0.05498 1.87660 A7 2.07228 -0.00016 0.00000 -0.00917 -0.00917 2.06311 A8 2.13682 -0.00015 0.00000 -0.00417 -0.00417 2.13264 A9 2.07402 0.00030 0.00000 0.01333 0.01333 2.08735 A10 1.98458 0.00018 0.00000 0.00729 0.00715 1.99173 A11 1.89280 -0.00047 0.00000 -0.02653 -0.02656 1.86623 A12 1.92213 0.00014 0.00000 0.00795 0.00782 1.92995 A13 1.90823 0.00003 0.00000 -0.00158 -0.00163 1.90660 A14 1.92460 0.00008 0.00000 0.01498 0.01479 1.93939 A15 1.82429 0.00001 0.00000 -0.00395 -0.00397 1.82032 A16 2.11032 -0.00007 0.00000 -0.01101 -0.01102 2.09930 A17 1.82829 0.00001 0.00000 0.00441 0.00441 1.83269 A18 1.83909 0.00007 0.00000 0.00155 0.00152 1.84062 A19 1.94958 0.00003 0.00000 0.00168 0.00168 1.95127 A20 1.95021 -0.00004 0.00000 0.00084 0.00082 1.95103 A21 1.74756 0.00002 0.00000 0.00567 0.00566 1.75322 A22 1.94296 0.00006 0.00000 0.00151 0.00151 1.94447 A23 1.91099 -0.00000 0.00000 0.00053 0.00053 1.91151 A24 1.91256 -0.00002 0.00000 -0.00124 -0.00124 1.91132 A25 1.91461 -0.00002 0.00000 0.00125 0.00124 1.91585 A26 1.91242 -0.00003 0.00000 0.00002 0.00002 1.91244 A27 1.86882 0.00001 0.00000 -0.00221 -0.00221 1.86660 A28 1.92327 0.00001 0.00000 -0.00045 -0.00045 1.92282 A29 1.94521 -0.00001 0.00000 0.00143 0.00143 1.94664 A30 1.94590 -0.00001 0.00000 -0.00117 -0.00117 1.94472 A31 1.87985 0.00000 0.00000 0.00399 0.00399 1.88384 A32 1.87978 -0.00000 0.00000 -0.00387 -0.00388 1.87590 A33 1.88727 0.00001 0.00000 0.00008 0.00008 1.88735 D1 2.86637 -0.00015 0.00000 -0.29851 -0.29906 2.56730 D2 -0.28773 -0.00024 0.00000 -0.29956 -0.30011 -0.58784 D3 -1.34613 -0.00098 0.00000 -0.37318 -0.37292 -1.71905 D4 1.78296 -0.00107 0.00000 -0.37423 -0.37397 1.40899 D5 0.62903 -0.00040 0.00000 -0.29861 -0.29832 0.33071 D6 -2.52506 -0.00048 0.00000 -0.29967 -0.29937 -2.82443 D7 3.03284 -0.00005 0.00000 -0.09505 -0.09500 2.93784 D8 -1.12368 -0.00022 0.00000 -0.11144 -0.11143 -1.23511 D9 0.86285 -0.00039 0.00000 -0.12649 -0.12655 0.73630 D10 -0.09670 0.00004 0.00000 -0.09391 -0.09386 -0.19056 D11 2.02996 -0.00014 0.00000 -0.11030 -0.11029 1.91967 D12 -2.26670 -0.00031 0.00000 -0.12535 -0.12541 -2.39211 D13 0.01237 0.00003 0.00000 -0.00135 -0.00134 0.01103 D14 2.23091 0.00002 0.00000 -0.00342 -0.00343 2.22749 D15 -2.21743 0.00007 0.00000 0.00488 0.00488 -2.21254 D16 3.14145 -0.00006 0.00000 -0.00256 -0.00256 3.13889 D17 -0.92319 -0.00007 0.00000 -0.00464 -0.00465 -0.92784 D18 0.91165 -0.00002 0.00000 0.00367 0.00367 0.91532 D19 -3.13156 0.00000 0.00000 0.04331 0.04331 -3.08825 D20 -1.01155 0.00002 0.00000 0.04622 0.04622 -0.96533 D21 1.03331 0.00001 0.00000 0.04314 0.04313 1.07645 D22 0.98912 0.00003 0.00000 0.04491 0.04491 1.03404 D23 3.10913 0.00004 0.00000 0.04782 0.04782 -3.12623 D24 -1.12919 0.00004 0.00000 0.04474 0.04474 -1.08445 D25 -0.95257 0.00001 0.00000 0.03651 0.03651 -0.91606 D26 1.16744 0.00002 0.00000 0.03942 0.03942 1.20686 D27 -3.07088 0.00002 0.00000 0.03633 0.03633 -3.03455 D28 -3.14095 0.00001 0.00000 0.00159 0.00159 -3.13936 D29 -1.05491 0.00002 0.00000 0.00722 0.00722 -1.04769 D30 1.05584 0.00001 0.00000 0.00750 0.00750 1.06334 D31 1.02433 -0.00001 0.00000 -0.00091 -0.00091 1.02342 D32 3.11038 -0.00001 0.00000 0.00472 0.00472 3.11510 D33 -1.06206 -0.00001 0.00000 0.00500 0.00500 -1.05707 D34 -1.02256 0.00001 0.00000 0.00103 0.00103 -1.02153 D35 1.06348 0.00001 0.00000 0.00666 0.00666 1.07015 D36 -3.10895 0.00001 0.00000 0.00694 0.00694 -3.10201 Item Value Threshold Converged? Maximum Force 0.001120 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.732112 0.001800 NO RMS Displacement 0.127943 0.001200 NO Predicted change in Energy=-1.185000D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006735 0.029221 0.022669 2 6 0 0.014554 -0.015989 1.490700 3 6 0 1.313309 -0.030067 2.178335 4 1 0 1.249820 0.138021 3.254593 5 1 0 1.766007 -1.020290 1.990564 6 1 0 2.007661 0.679562 1.707006 7 6 0 -1.222135 -0.030228 2.278413 8 6 0 -2.583943 -0.012289 1.578162 9 6 0 -3.733803 0.044596 2.591445 10 1 0 -4.694850 0.054276 2.070771 11 1 0 -3.722101 -0.821306 3.261720 12 1 0 -3.682449 0.951838 3.204957 13 1 0 -2.638858 0.851394 0.906509 14 1 0 -2.687413 -0.910166 0.954223 15 1 0 -1.119625 -0.902476 2.959130 16 1 0 -1.120813 0.803299 3.002811 17 1 0 -0.842032 -0.512188 -0.406351 18 1 0 -0.157396 1.086851 -0.235495 19 1 0 0.951016 -0.276223 -0.429011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468748 0.000000 3 C 2.521417 1.469627 0.000000 4 H 3.464452 2.158916 1.091153 0.000000 5 H 2.840620 2.079922 1.104869 1.790504 0.000000 6 H 2.695114 2.122040 1.099022 1.806271 1.740201 7 C 2.569443 1.466320 2.537418 2.663043 3.161024 8 C 3.022068 2.599971 3.943235 4.186975 4.484218 9 C 4.537672 3.907107 5.064541 5.028419 5.634089 10 H 5.128376 4.745513 6.009713 6.061975 6.550099 11 H 5.011892 4.212794 5.211059 5.063631 5.636911 12 H 4.958654 4.188460 5.193813 4.999205 5.920281 13 H 2.907972 2.852056 4.244306 4.598284 4.907261 14 H 3.001445 2.896202 4.275371 4.678910 4.573739 15 H 3.280175 2.056333 2.699983 2.604650 3.046125 16 H 3.278994 2.060769 2.701705 2.475054 3.561440 17 H 1.094343 2.139803 3.399785 4.266278 3.578441 18 H 1.100986 2.055620 3.039252 3.880882 3.618682 19 H 1.090404 2.151738 2.643880 3.718847 2.659359 6 7 8 9 10 6 H 0.000000 7 C 3.355874 0.000000 8 C 4.645222 1.531403 0.000000 9 C 5.843785 2.532205 1.533674 0.000000 10 H 6.741435 3.479943 2.168645 1.093072 0.000000 11 H 6.123717 2.800451 2.187299 1.095076 1.769532 12 H 5.890275 2.806436 2.186943 1.096413 1.765488 13 H 4.718099 2.160205 1.095483 2.165373 2.493593 14 H 5.013745 2.162131 1.098266 2.164948 2.491311 15 H 3.721636 1.111171 2.200849 2.804651 3.806151 16 H 3.388476 1.108957 2.198990 2.751830 3.768749 17 H 3.742632 2.754038 2.687461 4.202277 4.615325 18 H 2.937118 2.949792 3.222669 4.676385 5.193608 19 H 2.567605 3.480410 4.073616 5.583334 6.183360 11 12 13 14 15 11 H 0.000000 12 H 1.774495 0.000000 13 H 3.085184 2.526269 0.000000 14 H 2.530419 3.085929 1.762874 0.000000 15 H 2.621265 3.172851 3.097965 2.545127 0.000000 16 H 3.077836 2.573890 2.588678 3.096273 1.706335 17 H 4.673874 4.822125 2.609893 2.327011 3.399390 18 H 5.345905 4.927570 2.741764 3.435767 3.884449 19 H 5.979686 6.015220 3.992785 3.943779 4.019857 16 17 18 19 16 H 0.000000 17 H 3.664780 0.000000 18 H 3.390457 1.747812 0.000000 19 H 4.151536 1.808650 1.767484 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417664 1.388016 0.002199 2 6 0 1.092757 -0.044314 -0.007042 3 6 0 2.201835 -1.008334 0.013372 4 1 0 1.894663 -2.037336 0.206807 5 1 0 2.692966 -0.954641 -0.974881 6 1 0 2.979462 -0.687609 0.720676 7 6 0 -0.290184 -0.531579 -0.018893 8 6 0 -1.457839 0.459109 -0.036613 9 6 0 -2.807913 -0.265535 0.029324 10 1 0 -3.625911 0.459326 0.013192 11 1 0 -2.941799 -0.944063 -0.819715 12 1 0 -2.904029 -0.850132 0.951890 13 1 0 -1.365708 1.148706 0.809584 14 1 0 -1.410187 1.065913 -0.950783 15 1 0 -0.337949 -1.241010 -0.872782 16 1 0 -0.362208 -1.237437 0.833377 17 1 0 0.692499 1.983404 -0.561038 18 1 0 1.308170 1.704966 1.050877 19 1 0 2.442103 1.605736 -0.301288 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9901293 1.7539107 1.4647593 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.8191931678 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 116 RedAO= T EigKep= 2.99D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611650/Gau-3498.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999977 0.005726 0.002026 -0.002879 Ang= 0.77 deg. 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. 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) = -236.186264912 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001914841 -0.005793091 0.002790009 2 6 0.001929326 -0.000166574 -0.002211342 3 6 0.000207705 0.000863557 0.001094380 4 1 0.000408458 -0.000629842 0.000299540 5 1 0.000157452 -0.000452505 0.000245168 6 1 0.000205434 -0.000054850 0.000159237 7 6 -0.000290909 0.000419487 -0.000340247 8 6 -0.000179035 -0.001495469 0.000652454 9 6 -0.000043346 0.001193813 -0.000221173 10 1 -0.000071214 -0.000430783 0.000052656 11 1 -0.000141872 -0.000355823 0.000045747 12 1 0.000195943 -0.000379890 -0.000110387 13 1 -0.000203290 0.000756795 -0.000413571 14 1 0.000004518 0.000587103 0.000364893 15 1 -0.000116789 0.000322657 -0.000210671 16 1 -0.000170069 0.000118989 -0.000110177 17 1 -0.000271609 0.000470765 -0.000419220 18 1 -0.001336144 0.004575659 -0.001434714 19 1 0.001630282 0.000450002 -0.000232581 ------------------------------------------------------------------- Cartesian Forces: Max 0.005793091 RMS 0.001266163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004931057 RMS 0.000733204 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.05D-03 DEPred=-1.19D-03 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 8.58D-01 DXNew= 7.6700D-01 2.5752D+00 Trust test= 8.82D-01 RLast= 8.58D-01 DXMaxT set to 7.67D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00106 0.00323 0.00363 0.01094 0.01224 Eigenvalues --- 0.01487 0.03328 0.03641 0.04851 0.05063 Eigenvalues --- 0.05398 0.05596 0.06674 0.07308 0.07963 Eigenvalues --- 0.08068 0.08373 0.11054 0.12040 0.13872 Eigenvalues --- 0.15889 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.16093 0.16669 0.21884 Eigenvalues --- 0.22238 0.24932 0.25725 0.29102 0.29334 Eigenvalues --- 0.30238 0.32471 0.32497 0.32969 0.33034 Eigenvalues --- 0.33326 0.33604 0.34080 0.34148 0.34237 Eigenvalues --- 0.34353 0.34459 0.34610 0.35812 0.36172 Eigenvalues --- 0.47614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.45721405D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.22597 1.77403 -2.00000 Iteration 1 RMS(Cart)= 0.07770789 RMS(Int)= 0.02226473 Iteration 2 RMS(Cart)= 0.02943455 RMS(Int)= 0.00124444 Iteration 3 RMS(Cart)= 0.00122788 RMS(Int)= 0.00027587 Iteration 4 RMS(Cart)= 0.00000201 RMS(Int)= 0.00027587 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77553 -0.00070 0.00056 -0.00240 -0.00184 2.77369 R2 2.06801 0.00014 0.00590 0.00271 0.00861 2.07662 R3 2.08056 0.00493 -0.00941 0.01470 0.00529 2.08585 R4 2.06056 0.00138 -0.00622 0.00105 -0.00517 2.05539 R5 2.77719 0.00171 -0.00686 0.00274 -0.00412 2.77308 R6 2.77094 0.00069 -0.00045 0.00217 0.00171 2.77266 R7 2.06198 0.00017 -0.00009 0.00046 0.00037 2.06235 R8 2.08790 0.00043 0.00244 0.00267 0.00511 2.09301 R9 2.07685 0.00003 -0.00123 -0.00080 -0.00204 2.07481 R10 2.89393 0.00022 0.00011 0.00096 0.00107 2.89501 R11 2.09981 -0.00039 0.00013 -0.00141 -0.00128 2.09853 R12 2.09562 0.00000 -0.00094 -0.00051 -0.00145 2.09418 R13 2.89822 -0.00011 0.00020 -0.00036 -0.00016 2.89807 R14 2.07016 0.00086 -0.00158 0.00228 0.00070 2.07087 R15 2.07542 -0.00069 0.00168 -0.00154 0.00013 2.07555 R16 2.06561 0.00003 -0.00004 0.00010 0.00006 2.06567 R17 2.06939 0.00031 -0.00091 0.00068 -0.00023 2.06917 R18 2.07192 -0.00037 0.00086 -0.00092 -0.00007 2.07185 A1 1.96140 0.00078 -0.01906 -0.00206 -0.02155 1.93985 A2 1.83872 0.00016 -0.00277 -0.00233 -0.00628 1.83244 A3 1.98318 -0.00053 0.01540 0.00463 0.01969 2.00288 A4 1.84181 -0.00075 -0.01849 -0.01788 -0.03782 1.80399 A5 1.95054 0.00038 -0.00238 0.00506 0.00287 1.95340 A6 1.87660 -0.00013 0.02980 0.01094 0.03978 1.91638 A7 2.06311 0.00236 -0.00545 0.00922 0.00370 2.06682 A8 2.13264 -0.00175 -0.00179 -0.00975 -0.01161 2.12104 A9 2.08735 -0.00061 0.00739 0.00063 0.00796 2.09531 A10 1.99173 0.00055 0.00260 0.00550 0.00787 1.99960 A11 1.86623 -0.00010 -0.01242 -0.00831 -0.02077 1.84547 A12 1.92995 0.00038 0.00313 0.00606 0.00899 1.93894 A13 1.90660 -0.00062 -0.00008 -0.00783 -0.00798 1.89862 A14 1.93939 -0.00021 0.00750 0.00441 0.01158 1.95097 A15 1.82032 -0.00009 -0.00161 -0.00132 -0.00293 1.81739 A16 2.09930 0.00085 -0.00702 0.00163 -0.00541 2.09388 A17 1.83269 -0.00029 0.00326 -0.00010 0.00315 1.83584 A18 1.84062 -0.00015 0.00031 0.00113 0.00141 1.84203 A19 1.95127 -0.00032 0.00091 -0.00263 -0.00172 1.94955 A20 1.95103 -0.00036 0.00127 -0.00143 -0.00019 1.95084 A21 1.75322 0.00017 0.00315 0.00161 0.00474 1.75797 A22 1.94447 0.00019 0.00054 0.00130 0.00184 1.94631 A23 1.91151 0.00002 -0.00010 0.00074 0.00063 1.91214 A24 1.91132 -0.00000 -0.00047 0.00038 -0.00009 1.91122 A25 1.91585 -0.00014 0.00075 -0.00114 -0.00039 1.91547 A26 1.91244 -0.00012 0.00057 -0.00096 -0.00039 1.91205 A27 1.86660 0.00005 -0.00136 -0.00038 -0.00175 1.86486 A28 1.92282 0.00012 -0.00049 0.00080 0.00030 1.92313 A29 1.94664 -0.00006 0.00099 -0.00121 -0.00022 1.94642 A30 1.94472 -0.00009 -0.00056 0.00013 -0.00043 1.94430 A31 1.88384 -0.00022 0.00262 -0.00257 0.00005 1.88389 A32 1.87590 0.00020 -0.00259 0.00268 0.00009 1.87599 A33 1.88735 0.00006 0.00002 0.00020 0.00022 1.88758 D1 2.56730 0.00005 -0.16443 -0.09981 -0.26484 2.30246 D2 -0.58784 0.00006 -0.15248 -0.09084 -0.24412 -0.83195 D3 -1.71905 -0.00037 -0.19950 -0.12337 -0.32253 -2.04159 D4 1.40899 -0.00035 -0.18755 -0.11440 -0.30181 1.10718 D5 0.33071 -0.00071 -0.15820 -0.10907 -0.26671 0.06399 D6 -2.82443 -0.00069 -0.14624 -0.10010 -0.24599 -3.07042 D7 2.93784 0.00043 -0.04428 0.00072 -0.04338 2.89446 D8 -1.23511 -0.00008 -0.05162 -0.01157 -0.06308 -1.29819 D9 0.73630 -0.00004 -0.05869 -0.01462 -0.07333 0.66296 D10 -0.19056 0.00042 -0.05571 -0.00793 -0.06363 -0.25420 D11 1.91967 -0.00009 -0.06305 -0.02022 -0.08333 1.83634 D12 -2.39211 -0.00005 -0.07012 -0.02326 -0.09359 -2.48570 D13 0.01103 0.00008 -0.00682 0.00394 -0.00289 0.00814 D14 2.22749 0.00003 -0.00795 0.00144 -0.00653 2.22095 D15 -2.21254 0.00006 -0.00323 0.00357 0.00033 -2.21221 D16 3.13889 0.00012 0.00502 0.01309 0.01814 -3.12616 D17 -0.92784 0.00007 0.00389 0.01060 0.01449 -0.91335 D18 0.91532 0.00010 0.00862 0.01272 0.02135 0.93667 D19 -3.08825 -0.00011 0.02957 -0.01072 0.01885 -3.06940 D20 -0.96533 -0.00015 0.03080 -0.01080 0.02000 -0.94532 D21 1.07645 -0.00008 0.02882 -0.01062 0.01820 1.09465 D22 1.03404 -0.00013 0.03010 -0.00944 0.02065 1.05469 D23 -3.12623 -0.00017 0.03133 -0.00953 0.02180 -3.10443 D24 -1.08445 -0.00010 0.02935 -0.00934 0.02000 -1.06445 D25 -0.91606 0.00007 0.02497 -0.00902 0.01595 -0.90011 D26 1.20686 0.00002 0.02620 -0.00911 0.01710 1.22396 D27 -3.03455 0.00009 0.02422 -0.00892 0.01530 -3.01925 D28 -3.13936 0.00017 0.00022 0.00215 0.00237 -3.13699 D29 -1.04769 -0.00007 0.00382 -0.00133 0.00249 -1.04520 D30 1.06334 -0.00010 0.00415 -0.00182 0.00233 1.06566 D31 1.02342 0.00012 -0.00052 0.00114 0.00062 1.02404 D32 3.11510 -0.00012 0.00309 -0.00234 0.00074 3.11584 D33 -1.05707 -0.00015 0.00341 -0.00283 0.00058 -1.05648 D34 -1.02153 0.00021 0.00036 0.00283 0.00319 -1.01833 D35 1.07015 -0.00003 0.00397 -0.00065 0.00331 1.07346 D36 -3.10201 -0.00006 0.00429 -0.00114 0.00315 -3.09886 Item Value Threshold Converged? Maximum Force 0.004931 0.000450 NO RMS Force 0.000733 0.000300 NO Maximum Displacement 0.589767 0.001800 NO RMS Displacement 0.102866 0.001200 NO Predicted change in Energy=-2.740623D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005172 0.051087 0.034719 2 6 0 0.026017 -0.007579 1.501170 3 6 0 1.326283 -0.052310 2.179930 4 1 0 1.285732 0.148580 3.251865 5 1 0 1.711489 -1.078934 2.023818 6 1 0 2.059079 0.588923 1.672670 7 6 0 -1.213597 -0.030916 2.285751 8 6 0 -2.570149 -0.004606 1.574408 9 6 0 -3.729170 0.067693 2.576078 10 1 0 -4.685270 0.080636 2.046379 11 1 0 -3.729922 -0.793454 3.252357 12 1 0 -3.676706 0.978924 3.183492 13 1 0 -2.612334 0.855463 0.896617 14 1 0 -2.676296 -0.904536 0.953763 15 1 0 -1.117831 -0.912010 2.954854 16 1 0 -1.117208 0.795417 3.017853 17 1 0 -0.695456 -0.686070 -0.381574 18 1 0 -0.469487 1.018186 -0.205621 19 1 0 0.983337 -0.006659 -0.437378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467772 0.000000 3 C 2.521498 1.467450 0.000000 4 H 3.464010 2.162452 1.091350 0.000000 5 H 2.853941 2.064408 1.107571 1.787781 0.000000 6 H 2.681545 2.125693 1.097944 1.812684 1.739503 7 C 2.561107 1.467226 2.542173 2.685561 3.118185 8 C 3.001003 2.597200 3.943490 4.207748 4.437181 9 C 4.517089 3.906728 5.072370 5.060877 5.587532 10 H 5.103714 4.743549 6.014506 6.091853 6.501049 11 H 5.001737 4.217977 5.221552 5.103353 5.585675 12 H 4.932735 4.184919 5.205812 5.031892 5.883219 13 H 2.870754 2.840989 4.240713 4.608882 4.869078 14 H 2.991342 2.899428 4.272050 4.699786 4.519744 15 H 3.273512 2.059025 2.704309 2.643896 2.983244 16 H 3.273049 2.062060 2.718713 2.499456 3.535933 17 H 1.098900 2.127346 3.324212 4.221804 3.425440 18 H 1.103787 2.052037 3.172003 3.973817 3.758320 19 H 1.087666 2.162044 2.640075 3.704869 2.781630 6 7 8 9 10 6 H 0.000000 7 C 3.386809 0.000000 8 C 4.668156 1.531971 0.000000 9 C 5.881467 2.534191 1.533591 0.000000 10 H 6.773792 3.481703 2.168815 1.093104 0.000000 11 H 6.157833 2.801372 2.186977 1.094956 1.769493 12 H 5.944233 2.809381 2.186538 1.096378 1.765545 13 H 4.742932 2.161441 1.095855 2.165293 2.493867 14 H 5.017073 2.162613 1.098336 2.164643 2.490050 15 H 3.740262 1.110494 2.199600 2.814672 3.812780 16 H 3.455568 1.108192 2.198775 2.747198 3.766397 17 H 3.665105 2.795053 2.793695 4.303404 4.733013 18 H 3.178976 2.803792 2.937242 4.389399 4.870660 19 H 2.442180 3.498934 4.083449 5.594119 6.189489 11 12 13 14 15 11 H 0.000000 12 H 1.774514 0.000000 13 H 3.085035 2.525455 0.000000 14 H 2.531008 3.085439 1.762088 0.000000 15 H 2.631650 3.189944 3.097392 2.536382 0.000000 16 H 3.066885 2.571409 2.595891 3.095330 1.708589 17 H 4.735501 4.936573 2.772096 2.398870 3.370639 18 H 5.086265 4.666249 2.415202 3.148180 3.759603 19 H 6.037218 5.983149 3.930859 4.016761 4.091676 16 17 18 19 16 H 0.000000 17 H 3.732128 0.000000 18 H 3.295444 1.728153 0.000000 19 H 4.122407 1.811922 1.792963 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.397837 1.390517 0.010237 2 6 0 1.097224 -0.046132 0.005130 3 6 0 2.217365 -0.994082 0.014298 4 1 0 1.939773 -2.022225 0.252859 5 1 0 2.641840 -0.967428 -1.008357 6 1 0 3.034512 -0.634003 0.653121 7 6 0 -0.283881 -0.540884 -0.017752 8 6 0 -1.451521 0.450404 -0.047771 9 6 0 -2.802986 -0.269780 0.034563 10 1 0 -3.619642 0.456289 0.006786 11 1 0 -2.939997 -0.963601 -0.801360 12 1 0 -2.897904 -0.836802 0.968117 13 1 0 -1.356049 1.155047 0.786052 14 1 0 -1.406228 1.042522 -0.971723 15 1 0 -0.324882 -1.249621 -0.871688 16 1 0 -0.362114 -1.242493 0.836481 17 1 0 0.816068 1.919970 -0.757100 18 1 0 0.973926 1.767558 0.957065 19 1 0 2.456467 1.634531 -0.042482 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0133465 1.7584500 1.4689376 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 244.0189658287 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 116 RedAO= T EigKep= 2.97D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611650/Gau-3498.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999984 0.004244 0.001820 -0.003133 Ang= 0.64 deg. 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. 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) = -236.186222394 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003976555 0.000353418 0.003876009 2 6 0.002680855 -0.002076662 -0.003343047 3 6 0.000973724 0.000633486 0.000595422 4 1 0.000163342 -0.000690821 0.000299355 5 1 0.000108013 -0.000114059 0.000392785 6 1 -0.000084104 0.000387494 0.001012105 7 6 -0.000410255 -0.000323794 -0.000214761 8 6 -0.000179903 -0.001618107 0.000875874 9 6 0.000038468 0.001225927 -0.000178202 10 1 -0.000048625 -0.000441302 0.000043210 11 1 -0.000186409 -0.000363497 0.000061016 12 1 0.000192915 -0.000391407 -0.000090406 13 1 -0.000469230 0.000793713 -0.000243242 14 1 0.000161802 0.000641033 0.000198839 15 1 -0.000224584 0.000536369 -0.000005379 16 1 -0.000120417 0.000395220 -0.000097655 17 1 0.000024077 -0.000340183 -0.000004290 18 1 -0.000076414 0.001880279 -0.002720639 19 1 0.001433300 -0.000487107 -0.000456994 ------------------------------------------------------------------- Cartesian Forces: Max 0.003976555 RMS 0.001174290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003763261 RMS 0.000825939 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= 4.25D-05 DEPred=-2.74D-04 R=-1.55D-01 Trust test=-1.55D-01 RLast= 7.05D-01 DXMaxT set to 3.84D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00223 0.00323 0.00366 0.01095 0.01228 Eigenvalues --- 0.01480 0.03363 0.03627 0.04846 0.05085 Eigenvalues --- 0.05401 0.05594 0.06564 0.07504 0.08050 Eigenvalues --- 0.08140 0.08550 0.10996 0.12062 0.13839 Eigenvalues --- 0.15882 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16016 0.16386 0.17258 0.21894 Eigenvalues --- 0.22294 0.25053 0.25705 0.29102 0.29335 Eigenvalues --- 0.30285 0.32481 0.32497 0.32897 0.33030 Eigenvalues --- 0.33284 0.33639 0.34102 0.34148 0.34252 Eigenvalues --- 0.34353 0.34459 0.34670 0.35714 0.36228 Eigenvalues --- 0.45042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-5.81701286D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.48407 0.51593 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05537491 RMS(Int)= 0.00341094 Iteration 2 RMS(Cart)= 0.00349382 RMS(Int)= 0.00003651 Iteration 3 RMS(Cart)= 0.00001158 RMS(Int)= 0.00003550 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77369 -0.00060 0.00095 -0.00193 -0.00098 2.77271 R2 2.07662 0.00021 -0.00444 0.00110 -0.00334 2.07328 R3 2.08585 0.00227 -0.00273 0.00939 0.00666 2.09252 R4 2.05539 0.00151 0.00267 0.00392 0.00659 2.06198 R5 2.77308 0.00209 0.00212 0.00430 0.00642 2.77950 R6 2.77266 0.00123 -0.00088 0.00215 0.00126 2.77392 R7 2.06235 0.00016 -0.00019 0.00040 0.00021 2.06256 R8 2.09301 0.00009 -0.00263 0.00095 -0.00168 2.09132 R9 2.07481 -0.00030 0.00105 -0.00062 0.00043 2.07525 R10 2.89501 0.00012 -0.00055 0.00041 -0.00014 2.89486 R11 2.09853 -0.00045 0.00066 -0.00104 -0.00038 2.09815 R12 2.09418 0.00022 0.00075 0.00017 0.00092 2.09510 R13 2.89807 -0.00010 0.00008 -0.00028 -0.00020 2.89786 R14 2.07087 0.00079 -0.00036 0.00197 0.00161 2.07248 R15 2.07555 -0.00065 -0.00007 -0.00153 -0.00159 2.07396 R16 2.06567 0.00002 -0.00003 0.00005 0.00002 2.06569 R17 2.06917 0.00032 0.00012 0.00073 0.00085 2.07001 R18 2.07185 -0.00037 0.00003 -0.00085 -0.00081 2.07104 A1 1.93985 -0.00045 0.01112 -0.00148 0.00963 1.94947 A2 1.83244 0.00376 0.00324 0.01277 0.01611 1.84856 A3 2.00288 -0.00111 -0.01016 -0.00452 -0.01461 1.98827 A4 1.80399 -0.00064 0.01951 -0.00305 0.01648 1.82046 A5 1.95340 -0.00002 -0.00148 -0.00128 -0.00279 1.95061 A6 1.91638 -0.00129 -0.02052 -0.00135 -0.02169 1.89468 A7 2.06682 0.00321 -0.00191 0.00961 0.00774 2.07455 A8 2.12104 -0.00107 0.00599 -0.00546 0.00056 2.12160 A9 2.09531 -0.00215 -0.00411 -0.00421 -0.00828 2.08703 A10 1.99960 -0.00006 -0.00406 0.00061 -0.00339 1.99620 A11 1.84547 0.00027 0.01071 -0.00025 0.01046 1.85593 A12 1.93894 0.00081 -0.00464 0.00416 -0.00044 1.93850 A13 1.89862 -0.00062 0.00412 -0.00557 -0.00144 1.89718 A14 1.95097 -0.00051 -0.00598 -0.00068 -0.00658 1.94439 A15 1.81739 0.00012 0.00151 0.00149 0.00297 1.82035 A16 2.09388 0.00159 0.00279 0.00431 0.00710 2.10099 A17 1.83584 -0.00047 -0.00163 -0.00057 -0.00218 1.83366 A18 1.84203 -0.00043 -0.00073 0.00007 -0.00066 1.84137 A19 1.94955 -0.00058 0.00089 -0.00284 -0.00196 1.94759 A20 1.95084 -0.00055 0.00010 -0.00140 -0.00131 1.94953 A21 1.75797 0.00023 -0.00245 -0.00016 -0.00261 1.75535 A22 1.94631 0.00002 -0.00095 0.00035 -0.00060 1.94571 A23 1.91214 0.00024 -0.00032 0.00105 0.00072 1.91287 A24 1.91122 -0.00005 0.00005 0.00040 0.00045 1.91167 A25 1.91547 -0.00027 0.00020 -0.00168 -0.00148 1.91399 A26 1.91205 0.00004 0.00020 -0.00015 0.00005 1.91210 A27 1.86486 0.00002 0.00090 0.00002 0.00092 1.86578 A28 1.92313 0.00007 -0.00016 0.00046 0.00031 1.92343 A29 1.94642 -0.00001 0.00011 -0.00096 -0.00085 1.94557 A30 1.94430 -0.00007 0.00022 0.00040 0.00062 1.94492 A31 1.88389 -0.00024 -0.00003 -0.00257 -0.00260 1.88129 A32 1.87599 0.00021 -0.00005 0.00258 0.00253 1.87852 A33 1.88758 0.00003 -0.00012 0.00012 0.00000 1.88758 D1 2.30246 -0.00050 0.13664 -0.01772 0.11892 2.42138 D2 -0.83195 -0.00051 0.12595 -0.00944 0.11655 -0.71541 D3 -2.04159 0.00051 0.16640 -0.01528 0.15117 -1.89041 D4 1.10718 0.00051 0.15571 -0.00700 0.14880 1.25598 D5 0.06399 0.00088 0.13761 -0.01074 0.12676 0.19075 D6 -3.07042 0.00087 0.12691 -0.00246 0.12439 -2.94604 D7 2.89446 0.00059 0.02238 0.02526 0.04758 2.94204 D8 -1.29819 -0.00002 0.03254 0.01850 0.05099 -1.24720 D9 0.66296 0.00064 0.03784 0.02204 0.05988 0.72284 D10 -0.25420 0.00060 0.03283 0.01709 0.04994 -0.20426 D11 1.83634 -0.00002 0.04299 0.01034 0.05335 1.88969 D12 -2.48570 0.00065 0.04828 0.01387 0.06224 -2.42346 D13 0.00814 0.00021 0.00149 0.00532 0.00679 0.01493 D14 2.22095 0.00019 0.00337 0.00417 0.00753 2.22848 D15 -2.21221 0.00012 -0.00017 0.00381 0.00362 -2.20859 D16 -3.12616 0.00018 -0.00936 0.01368 0.00434 -3.12182 D17 -0.91335 0.00017 -0.00748 0.01253 0.00507 -0.90827 D18 0.93667 0.00010 -0.01102 0.01217 0.00117 0.93784 D19 -3.06940 -0.00013 -0.00973 -0.02087 -0.03060 -3.09999 D20 -0.94532 -0.00029 -0.01032 -0.02204 -0.03236 -0.97769 D21 1.09465 -0.00016 -0.00939 -0.02118 -0.03057 1.06407 D22 1.05469 -0.00027 -0.01066 -0.02105 -0.03170 1.02299 D23 -3.10443 -0.00043 -0.01125 -0.02222 -0.03347 -3.13789 D24 -1.06445 -0.00030 -0.01032 -0.02136 -0.03168 -1.09613 D25 -0.90011 0.00011 -0.00823 -0.01834 -0.02657 -0.92668 D26 1.22396 -0.00005 -0.00882 -0.01951 -0.02834 1.19562 D27 -3.01925 0.00008 -0.00789 -0.01865 -0.02655 -3.04580 D28 -3.13699 0.00021 -0.00122 0.00107 -0.00015 -3.13714 D29 -1.04520 -0.00004 -0.00128 -0.00247 -0.00376 -1.04896 D30 1.06566 -0.00005 -0.00120 -0.00271 -0.00391 1.06175 D31 1.02404 0.00009 -0.00032 0.00067 0.00034 1.02439 D32 3.11584 -0.00017 -0.00038 -0.00288 -0.00326 3.11257 D33 -1.05648 -0.00018 -0.00030 -0.00312 -0.00342 -1.05990 D34 -1.01833 0.00020 -0.00165 0.00171 0.00006 -1.01827 D35 1.07346 -0.00006 -0.00171 -0.00184 -0.00355 1.06991 D36 -3.09886 -0.00007 -0.00163 -0.00208 -0.00370 -3.10256 Item Value Threshold Converged? Maximum Force 0.003763 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.285073 0.001800 NO RMS Displacement 0.055597 0.001200 NO Predicted change in Energy=-3.216500D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003845 0.035956 0.025745 2 6 0 0.023739 -0.005933 1.492267 3 6 0 1.321216 -0.046280 2.183874 4 1 0 1.262996 0.121300 3.260818 5 1 0 1.738692 -1.055259 2.003836 6 1 0 2.042045 0.633866 1.710808 7 6 0 -1.216453 -0.014380 2.277485 8 6 0 -2.577940 0.001039 1.575473 9 6 0 -3.730333 0.048108 2.586090 10 1 0 -4.690555 0.053839 2.063750 11 1 0 -3.716276 -0.822225 3.251096 12 1 0 -3.683688 0.951406 3.204943 13 1 0 -2.637470 0.868599 0.907219 14 1 0 -2.676823 -0.893209 0.946958 15 1 0 -1.119154 -0.883803 2.961144 16 1 0 -1.117004 0.822766 2.997530 17 1 0 -0.778480 -0.612511 -0.387966 18 1 0 -0.318633 1.060246 -0.244403 19 1 0 0.973960 -0.155689 -0.435518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467255 0.000000 3 C 2.529772 1.470848 0.000000 4 H 3.472527 2.163266 1.091459 0.000000 5 H 2.848383 2.074572 1.106679 1.786220 0.000000 6 H 2.711308 2.128535 1.098173 1.808915 1.740986 7 C 2.561639 1.467894 2.539595 2.670771 3.145026 8 C 3.011394 2.603019 3.946620 4.196146 4.464591 9 C 4.527649 3.910553 5.068415 5.039241 5.609516 10 H 5.117732 4.749183 6.013805 6.073079 6.524485 11 H 4.997866 4.212781 5.207435 5.067887 5.600593 12 H 4.954114 4.194612 5.204519 5.016161 5.905215 13 H 2.906344 2.861664 4.258878 4.616440 4.904548 14 H 2.982945 2.894418 4.269843 4.680315 4.543129 15 H 3.274699 2.057780 2.694624 2.602820 3.018794 16 H 3.272136 2.062487 2.713336 2.495150 3.559410 17 H 1.097132 2.132316 3.368041 4.244966 3.500414 18 H 1.107313 2.066393 3.132097 3.958503 3.709788 19 H 1.091152 2.154461 2.644573 3.717952 2.710072 6 7 8 9 10 6 H 0.000000 7 C 3.370334 0.000000 8 C 4.665088 1.531896 0.000000 9 C 5.867672 2.533522 1.533483 0.000000 10 H 6.766750 3.481340 2.168950 1.093114 0.000000 11 H 6.136037 2.801723 2.186615 1.095404 1.768191 12 H 5.925984 2.807164 2.186560 1.095948 1.766841 13 H 4.753810 2.162538 1.096708 2.164755 2.493302 14 H 5.018280 2.162250 1.097492 2.163959 2.489828 15 H 3.722880 1.110294 2.197973 2.797746 3.799921 16 H 3.416273 1.108679 2.198139 2.756605 3.772726 17 H 3.730104 2.766625 2.733056 4.242035 4.664683 18 H 3.094745 2.884584 3.088420 4.547067 5.045209 19 H 2.524067 3.489736 4.084684 5.594821 6.194915 11 12 13 14 15 11 H 0.000000 12 H 1.774531 0.000000 13 H 3.084877 2.526057 0.000000 14 H 2.528746 3.084620 1.762695 0.000000 15 H 2.613983 3.162952 3.097548 2.546246 0.000000 16 H 3.086505 2.578262 2.585211 3.095554 1.706958 17 H 4.681602 4.878018 2.706850 2.337631 3.377307 18 H 5.225533 4.820107 2.596145 3.285785 3.833496 19 H 6.002808 6.014341 3.986795 3.972831 4.055686 16 17 18 19 16 H 0.000000 17 H 3.692723 0.000000 18 H 3.347226 1.740743 0.000000 19 H 4.137066 1.811628 1.784886 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405381 1.392509 0.001766 2 6 0 1.098588 -0.042312 0.003883 3 6 0 2.209788 -1.005956 0.008083 4 1 0 1.911241 -2.036868 0.206513 5 1 0 2.668333 -0.956716 -0.997924 6 1 0 3.010092 -0.682696 0.687052 7 6 0 -0.285172 -0.532066 -0.004105 8 6 0 -1.456168 0.455121 -0.034709 9 6 0 -2.805179 -0.271945 0.021109 10 1 0 -3.624929 0.450654 -0.006424 11 1 0 -2.929699 -0.951876 -0.828654 12 1 0 -2.907836 -0.855436 0.943119 13 1 0 -1.375220 1.148233 0.811347 14 1 0 -1.402383 1.059938 -0.948926 15 1 0 -0.332712 -1.248646 -0.850867 16 1 0 -0.358142 -1.228087 0.855778 17 1 0 0.742295 1.948062 -0.673051 18 1 0 1.139544 1.761332 1.011441 19 1 0 2.455985 1.620001 -0.185568 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9732937 1.7560798 1.4653895 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.7835730039 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 116 RedAO= T EigKep= 3.00D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611650/Gau-3498.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 -0.002202 -0.000787 0.001324 Ang= -0.31 deg. 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. 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) = -236.186535775 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007345 -0.000674046 0.001086386 2 6 0.000893501 -0.000900677 -0.000973333 3 6 -0.000340397 -0.000148889 0.000288829 4 1 -0.000090655 -0.000148230 0.000024266 5 1 0.000055626 0.000061900 -0.000095381 6 1 0.000020194 0.000266362 0.000036797 7 6 -0.000270181 0.000126393 -0.000140455 8 6 0.000092734 -0.000276408 0.000229581 9 6 0.000040425 0.000397303 0.000015834 10 1 0.000005023 -0.000154419 0.000000860 11 1 -0.000079991 -0.000149005 0.000051797 12 1 0.000057185 -0.000153640 -0.000037672 13 1 -0.000027672 0.000197527 -0.000081119 14 1 -0.000011289 0.000144636 0.000028594 15 1 -0.000044209 0.000221956 0.000130548 16 1 -0.000035918 0.000239252 -0.000072597 17 1 -0.000127422 0.000211152 0.000062178 18 1 -0.000244761 0.000321884 -0.000424895 19 1 0.000100463 0.000416948 -0.000130218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086386 RMS 0.000319870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000746249 RMS 0.000181984 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -3.13D-04 DEPred=-3.22D-04 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 6.4497D-01 1.0911D+00 Trust test= 9.74D-01 RLast= 3.64D-01 DXMaxT set to 6.45D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00227 0.00322 0.00350 0.00900 0.01205 Eigenvalues --- 0.01573 0.03341 0.03633 0.04848 0.05073 Eigenvalues --- 0.05403 0.05556 0.06622 0.07485 0.07975 Eigenvalues --- 0.08134 0.08852 0.11043 0.12069 0.13885 Eigenvalues --- 0.15689 0.15933 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16030 0.16282 0.16646 0.21865 Eigenvalues --- 0.22246 0.24195 0.25180 0.29102 0.29345 Eigenvalues --- 0.30316 0.32477 0.32505 0.32987 0.33046 Eigenvalues --- 0.33279 0.33629 0.34099 0.34147 0.34269 Eigenvalues --- 0.34354 0.34458 0.34867 0.35347 0.36212 Eigenvalues --- 0.45357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-8.35301060D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28419 0.00246 -0.68299 -2.00000 2.39634 Iteration 1 RMS(Cart)= 0.06363035 RMS(Int)= 0.00421339 Iteration 2 RMS(Cart)= 0.00432249 RMS(Int)= 0.00028354 Iteration 3 RMS(Cart)= 0.00001601 RMS(Int)= 0.00028328 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00028328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77271 -0.00058 -0.00169 -0.00073 -0.00242 2.77029 R2 2.07328 -0.00006 -0.00693 0.00311 -0.00382 2.06946 R3 2.09252 0.00047 0.01599 -0.00951 0.00648 2.09900 R4 2.06198 0.00007 0.00919 -0.00260 0.00659 2.06857 R5 2.77950 -0.00019 0.01037 -0.00492 0.00545 2.78495 R6 2.77392 0.00029 0.00140 0.00006 0.00145 2.77537 R7 2.06256 0.00001 0.00026 -0.00012 0.00014 2.06270 R8 2.09132 -0.00002 -0.00254 0.00059 -0.00194 2.08938 R9 2.07525 0.00016 0.00123 -0.00027 0.00096 2.07621 R10 2.89486 -0.00016 0.00004 -0.00085 -0.00081 2.89405 R11 2.09815 -0.00010 -0.00059 0.00021 -0.00038 2.09777 R12 2.09510 0.00013 0.00118 0.00006 0.00124 2.09634 R13 2.89786 0.00000 -0.00037 0.00023 -0.00014 2.89772 R14 2.07248 0.00021 0.00283 -0.00099 0.00184 2.07432 R15 2.07396 -0.00013 -0.00274 0.00104 -0.00170 2.07226 R16 2.06569 -0.00001 0.00007 -0.00008 -0.00001 2.06568 R17 2.07001 0.00015 0.00145 -0.00031 0.00114 2.07115 R18 2.07104 -0.00015 -0.00144 0.00038 -0.00106 2.06998 A1 1.94947 -0.00010 0.02347 -0.01384 0.01003 1.95951 A2 1.84856 0.00035 0.00757 0.00689 0.01574 1.86430 A3 1.98827 0.00019 -0.02085 0.00684 -0.01355 1.97472 A4 1.82046 -0.00030 0.02112 -0.00633 0.01602 1.83648 A5 1.95061 0.00015 0.00285 -0.00407 -0.00144 1.94917 A6 1.89468 -0.00033 -0.03737 0.01102 -0.02506 1.86962 A7 2.07455 0.00075 0.01094 -0.00196 0.00903 2.08359 A8 2.12160 -0.00024 -0.00050 0.00090 0.00045 2.12204 A9 2.08703 -0.00051 -0.01060 0.00107 -0.00949 2.07754 A10 1.99620 -0.00012 -0.00272 -0.00227 -0.00478 1.99142 A11 1.85593 0.00005 0.01523 -0.00306 0.01222 1.86815 A12 1.93850 -0.00002 -0.00228 0.00011 -0.00202 1.93648 A13 1.89718 0.00002 -0.00239 0.00210 -0.00019 1.89700 A14 1.94439 0.00004 -0.00939 0.00220 -0.00693 1.93747 A15 1.82035 0.00004 0.00243 0.00103 0.00343 1.82379 A16 2.10099 0.00033 0.01026 -0.00259 0.00769 2.10868 A17 1.83366 -0.00005 -0.00418 0.00324 -0.00093 1.83273 A18 1.84137 -0.00012 -0.00034 -0.00158 -0.00189 1.83948 A19 1.94759 -0.00008 -0.00235 0.00102 -0.00134 1.94625 A20 1.94953 -0.00016 -0.00205 -0.00026 -0.00229 1.94725 A21 1.75535 0.00004 -0.00387 0.00081 -0.00306 1.75229 A22 1.94571 -0.00007 -0.00048 -0.00058 -0.00106 1.94465 A23 1.91287 0.00000 0.00045 -0.00014 0.00031 1.91318 A24 1.91167 0.00006 0.00082 0.00014 0.00096 1.91263 A25 1.91399 0.00004 -0.00159 0.00062 -0.00097 1.91302 A26 1.91210 -0.00002 -0.00078 0.00069 -0.00010 1.91201 A27 1.86578 -0.00001 0.00167 -0.00074 0.00093 1.86671 A28 1.92343 -0.00002 0.00082 -0.00076 0.00006 1.92349 A29 1.94557 0.00003 -0.00167 0.00084 -0.00083 1.94474 A30 1.94492 -0.00001 0.00087 0.00005 0.00092 1.94584 A31 1.88129 -0.00008 -0.00437 0.00107 -0.00330 1.87800 A32 1.87852 0.00008 0.00433 -0.00118 0.00315 1.88167 A33 1.88758 -0.00001 0.00003 -0.00005 -0.00002 1.88757 D1 2.42138 0.00014 0.19246 -0.05625 0.13672 2.55810 D2 -0.71541 -0.00002 0.18354 -0.05835 0.12587 -0.58954 D3 -1.89041 -0.00006 0.23638 -0.06652 0.16978 -1.72063 D4 1.25598 -0.00023 0.22746 -0.06862 0.15893 1.41492 D5 0.19075 -0.00013 0.18658 -0.04437 0.14153 0.33228 D6 -2.94604 -0.00029 0.17766 -0.04646 0.13068 -2.81536 D7 2.94204 0.00006 0.06607 -0.00606 0.05989 3.00193 D8 -1.24720 0.00006 0.07226 -0.00691 0.06523 -1.18196 D9 0.72284 0.00012 0.08221 -0.00730 0.07496 0.79780 D10 -0.20426 0.00022 0.07449 -0.00401 0.07048 -0.13377 D11 1.88969 0.00021 0.08068 -0.00485 0.07583 1.96552 D12 -2.42346 0.00028 0.09063 -0.00524 0.08556 -2.33790 D13 0.01493 0.00012 0.00945 0.00528 0.01474 0.02967 D14 2.22848 0.00021 0.01022 0.00772 0.01798 2.24646 D15 -2.20859 0.00019 0.00438 0.00921 0.01361 -2.19498 D16 -3.12182 -0.00005 0.00073 0.00317 0.00387 -3.11795 D17 -0.90827 0.00004 0.00151 0.00561 0.00712 -0.90116 D18 0.93784 0.00002 -0.00433 0.00711 0.00275 0.94059 D19 -3.09999 -0.00001 -0.04416 0.00231 -0.04185 3.14134 D20 -0.97769 0.00000 -0.04618 0.00262 -0.04356 -1.02124 D21 1.06407 0.00003 -0.04342 0.00173 -0.04169 1.02239 D22 1.02299 -0.00014 -0.04480 -0.00112 -0.04591 0.97708 D23 -3.13789 -0.00013 -0.04681 -0.00081 -0.04761 3.09769 D24 -1.09613 -0.00010 -0.04405 -0.00170 -0.04574 -1.14187 D25 -0.92668 -0.00004 -0.03749 -0.00256 -0.04005 -0.96673 D26 1.19562 -0.00003 -0.03950 -0.00225 -0.04175 1.15387 D27 -3.04580 -0.00001 -0.03674 -0.00313 -0.03988 -3.08569 D28 -3.13714 0.00005 0.00018 -0.00123 -0.00105 -3.13820 D29 -1.04896 -0.00005 -0.00584 0.00016 -0.00568 -1.05464 D30 1.06175 -0.00004 -0.00635 0.00072 -0.00564 1.05611 D31 1.02439 0.00006 0.00101 -0.00110 -0.00009 1.02430 D32 3.11257 -0.00003 -0.00500 0.00029 -0.00472 3.10786 D33 -1.05990 -0.00003 -0.00552 0.00085 -0.00468 -1.06458 D34 -1.01827 0.00006 0.00037 -0.00097 -0.00060 -1.01888 D35 1.06991 -0.00003 -0.00565 0.00042 -0.00523 1.06468 D36 -3.10256 -0.00002 -0.00616 0.00097 -0.00519 -3.10775 Item Value Threshold Converged? Maximum Force 0.000746 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.330989 0.001800 NO RMS Displacement 0.063901 0.001200 NO Predicted change in Energy=-3.547021D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002225 0.018026 0.016530 2 6 0 0.021159 -0.007617 1.482156 3 6 0 1.314402 -0.040891 2.188065 4 1 0 1.234914 0.080450 3.269916 5 1 0 1.774804 -1.023196 1.974595 6 1 0 2.014490 0.689765 1.760141 7 6 0 -1.219603 0.006586 2.267829 8 6 0 -2.586098 0.009982 1.576401 9 6 0 -3.730209 0.025048 2.597248 10 1 0 -4.694929 0.023764 2.083242 11 1 0 -3.699310 -0.857581 3.246278 12 1 0 -3.689911 0.916891 3.231966 13 1 0 -2.665425 0.887114 0.921229 14 1 0 -2.676648 -0.876147 0.936799 15 1 0 -1.122658 -0.844706 2.973666 16 1 0 -1.114859 0.860401 2.968295 17 1 0 -0.857785 -0.519308 -0.396901 18 1 0 -0.143481 1.077228 -0.284480 19 1 0 0.942607 -0.317973 -0.431826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465973 0.000000 3 C 2.537882 1.473734 0.000000 4 H 3.479646 2.162647 1.091532 0.000000 5 H 2.839049 2.085465 1.105650 1.785321 0.000000 6 H 2.746019 2.130020 1.098681 1.805111 1.742893 7 C 2.561512 1.468664 2.535705 2.652223 3.180080 8 C 3.022032 2.609019 3.948496 4.180082 4.499275 9 C 4.537754 3.913727 5.061608 5.010788 5.638411 10 H 5.131723 4.754343 6.010593 6.047680 6.554797 11 H 4.989922 4.204338 5.188844 5.022651 5.622324 12 H 4.977836 4.205781 5.200983 4.995495 5.933635 13 H 2.947905 2.886679 4.278445 4.623816 4.947170 14 H 2.970319 2.886160 4.265185 4.653904 4.573190 15 H 3.279378 2.057580 2.683756 2.549867 3.070062 16 H 3.266556 2.062184 2.705992 2.494139 3.589642 17 H 1.095112 2.136639 3.410180 4.264346 3.578885 18 H 1.110741 2.079663 3.080437 3.940465 3.632494 19 H 1.094641 2.146792 2.660609 3.734579 2.642112 6 7 8 9 10 6 H 0.000000 7 C 3.344225 0.000000 8 C 4.654168 1.531468 0.000000 9 C 5.843301 2.532193 1.533409 0.000000 10 H 6.750130 3.480267 2.168927 1.093109 0.000000 11 H 6.103310 2.802337 2.186411 1.096006 1.766544 12 H 5.895596 2.803683 2.186729 1.095388 1.768418 13 H 4.758605 2.163114 1.097681 2.164709 2.492897 14 H 5.013656 2.161906 1.096593 2.163154 2.489504 15 H 3.697153 1.110091 2.196474 2.774434 3.782620 16 H 3.358806 1.109335 2.196617 2.770477 3.781558 17 H 3.790072 2.740121 2.676029 4.184742 4.601055 18 H 2.997905 2.969612 3.250888 4.719751 5.237516 19 H 2.639922 3.473994 4.073364 5.579262 6.182570 11 12 13 14 15 11 H 0.000000 12 H 1.774554 0.000000 13 H 3.085244 2.527839 0.000000 14 H 2.525842 3.083745 1.763365 0.000000 15 H 2.591066 3.124218 3.097068 2.562167 0.000000 16 H 3.115786 2.589132 2.568161 3.095442 1.705133 17 H 4.632650 4.822062 2.642545 2.283495 3.396580 18 H 5.371560 4.996826 2.801799 3.424052 3.907445 19 H 5.947018 6.033945 4.037436 3.909437 4.017480 16 17 18 19 16 H 0.000000 17 H 3.646125 0.000000 18 H 3.401637 1.752654 0.000000 19 H 4.145185 1.811952 1.774228 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413579 1.393915 -0.007321 2 6 0 1.100113 -0.038135 -0.000332 3 6 0 2.199983 -1.019041 0.000312 4 1 0 1.876335 -2.051486 0.144368 5 1 0 2.705408 -0.939661 -0.979845 6 1 0 2.972375 -0.742760 0.731188 7 6 0 -0.286491 -0.521983 0.013632 8 6 0 -1.460723 0.460665 -0.017598 9 6 0 -2.806496 -0.274035 0.003790 10 1 0 -3.629587 0.444796 -0.022508 11 1 0 -2.915716 -0.934823 -0.863769 12 1 0 -2.918932 -0.879164 0.909910 13 1 0 -1.397229 1.138259 0.843645 14 1 0 -1.396173 1.082065 -0.918825 15 1 0 -0.344534 -1.252260 -0.820412 16 1 0 -0.350725 -1.206659 0.884101 17 1 0 0.674395 1.977865 -0.565782 18 1 0 1.330564 1.746172 1.042807 19 1 0 2.434021 1.609343 -0.339780 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9317891 1.7546870 1.4625582 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.5959599849 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 116 RedAO= T EigKep= 3.03D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611650/Gau-3498.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 -0.002691 -0.000812 0.001550 Ang= -0.37 deg. 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. 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) = -236.186266319 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002609828 -0.001617109 -0.002005119 2 6 -0.000801107 0.001521680 0.001557736 3 6 -0.001064912 -0.001676373 -0.000053110 4 1 -0.000212804 0.000491178 -0.000203393 5 1 0.000094505 0.000400120 -0.000362357 6 1 0.000101809 0.000159080 -0.000726676 7 6 -0.000046376 -0.000033305 0.000012793 8 6 0.000177307 0.000990435 -0.000339013 9 6 0.000012140 -0.000576447 0.000119241 10 1 0.000023268 0.000209988 -0.000018893 11 1 0.000080450 0.000142775 -0.000002086 12 1 -0.000109421 0.000156180 0.000046649 13 1 0.000286304 -0.000450539 0.000138980 14 1 -0.000179302 -0.000366830 -0.000133316 15 1 0.000057171 -0.000044860 0.000213471 16 1 0.000187015 0.000088170 -0.000041542 17 1 0.000101642 0.000487386 0.000010369 18 1 -0.000525356 -0.001111811 0.001639441 19 1 -0.000792162 0.001230283 0.000146827 ------------------------------------------------------------------- Cartesian Forces: Max 0.002609828 RMS 0.000758022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002382320 RMS 0.000523384 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 7 DE= 2.69D-04 DEPred=-3.55D-04 R=-7.60D-01 Trust test=-7.60D-01 RLast= 4.21D-01 DXMaxT set to 3.22D-01 ITU= -1 1 -1 1 1 1 0 Eigenvalues --- 0.00188 0.00322 0.00336 0.00850 0.01199 Eigenvalues --- 0.01578 0.03305 0.03641 0.04851 0.05062 Eigenvalues --- 0.05403 0.05569 0.06693 0.07422 0.07946 Eigenvalues --- 0.08109 0.08910 0.11123 0.12059 0.13887 Eigenvalues --- 0.15491 0.15977 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16042 0.16594 0.16667 0.21831 Eigenvalues --- 0.22146 0.24429 0.25671 0.29103 0.29343 Eigenvalues --- 0.30314 0.32472 0.32505 0.33011 0.33137 Eigenvalues --- 0.33441 0.33642 0.34095 0.34147 0.34263 Eigenvalues --- 0.34354 0.34459 0.34793 0.35589 0.36227 Eigenvalues --- 0.47660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-4.91936561D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.26851 0.73149 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.06683701 RMS(Int)= 0.00529705 Iteration 2 RMS(Cart)= 0.00540518 RMS(Int)= 0.00003044 Iteration 3 RMS(Cart)= 0.00002609 RMS(Int)= 0.00002229 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77029 0.00017 0.00177 -0.00185 -0.00007 2.77021 R2 2.06946 -0.00032 0.00279 0.00188 0.00468 2.07414 R3 2.09900 -0.00144 -0.00474 0.00023 -0.00450 2.09449 R4 2.06857 -0.00112 -0.00482 -0.00126 -0.00608 2.06249 R5 2.78495 -0.00158 -0.00399 -0.00190 -0.00589 2.77906 R6 2.77537 -0.00041 -0.00106 0.00116 0.00010 2.77547 R7 2.06270 -0.00013 -0.00010 0.00004 -0.00007 2.06263 R8 2.08938 -0.00025 0.00142 0.00088 0.00230 2.09167 R9 2.07621 0.00045 -0.00070 -0.00002 -0.00072 2.07549 R10 2.89405 -0.00017 0.00059 -0.00041 0.00018 2.89424 R11 2.09777 0.00018 0.00028 -0.00049 -0.00021 2.09756 R12 2.09634 0.00006 -0.00091 0.00016 -0.00075 2.09559 R13 2.89772 0.00009 0.00010 0.00003 0.00013 2.89786 R14 2.07432 -0.00046 -0.00135 0.00044 -0.00091 2.07341 R15 2.07226 0.00039 0.00124 -0.00010 0.00114 2.07340 R16 2.06568 -0.00001 0.00001 -0.00002 -0.00001 2.06567 R17 2.07115 -0.00011 -0.00083 0.00028 -0.00055 2.07060 R18 2.06998 0.00015 0.00077 -0.00031 0.00047 2.07045 A1 1.95951 0.00042 -0.00734 -0.00653 -0.01389 1.94561 A2 1.86430 -0.00238 -0.01152 0.00223 -0.00939 1.85491 A3 1.97472 0.00101 0.00991 0.00600 0.01588 1.99060 A4 1.83648 0.00019 -0.01172 -0.01008 -0.02189 1.81459 A5 1.94917 0.00011 0.00106 0.00128 0.00235 1.95152 A6 1.86962 0.00045 0.01833 0.00662 0.02486 1.89448 A7 2.08359 -0.00174 -0.00661 0.00308 -0.00352 2.08007 A8 2.12204 0.00096 -0.00033 -0.00258 -0.00290 2.11914 A9 2.07754 0.00077 0.00694 -0.00052 0.00643 2.08397 A10 1.99142 -0.00009 0.00350 0.00011 0.00359 1.99502 A11 1.86815 0.00015 -0.00894 -0.00299 -0.01193 1.85621 A12 1.93648 -0.00077 0.00148 0.00108 0.00256 1.93904 A13 1.89700 0.00048 0.00014 -0.00077 -0.00064 1.89636 A14 1.93747 0.00037 0.00507 0.00215 0.00720 1.94467 A15 1.82379 -0.00012 -0.00251 0.00015 -0.00236 1.82143 A16 2.10868 -0.00042 -0.00562 0.00049 -0.00514 2.10354 A17 1.83273 0.00026 0.00068 0.00249 0.00317 1.83591 A18 1.83948 -0.00012 0.00138 -0.00180 -0.00042 1.83906 A19 1.94625 0.00018 0.00098 -0.00000 0.00099 1.94724 A20 1.94725 0.00023 0.00167 -0.00161 0.00005 1.94730 A21 1.75229 -0.00009 0.00224 0.00056 0.00280 1.75509 A22 1.94465 -0.00012 0.00078 -0.00014 0.00064 1.94528 A23 1.91318 -0.00013 -0.00023 0.00016 -0.00007 1.91311 A24 1.91263 0.00014 -0.00070 0.00056 -0.00014 1.91249 A25 1.91302 0.00021 0.00071 0.00012 0.00083 1.91385 A26 1.91201 -0.00007 0.00007 -0.00027 -0.00020 1.91180 A27 1.86671 -0.00003 -0.00068 -0.00044 -0.00112 1.86559 A28 1.92349 -0.00005 -0.00005 -0.00018 -0.00022 1.92327 A29 1.94474 0.00000 0.00061 -0.00004 0.00057 1.94531 A30 1.94584 0.00006 -0.00067 0.00024 -0.00044 1.94540 A31 1.87800 0.00011 0.00241 -0.00080 0.00161 1.87961 A32 1.88167 -0.00011 -0.00230 0.00074 -0.00157 1.88010 A33 1.88757 -0.00003 0.00001 0.00004 0.00005 1.88761 D1 2.55810 0.00044 -0.10001 -0.05672 -0.15679 2.40131 D2 -0.58954 0.00032 -0.09207 -0.06236 -0.15446 -0.74400 D3 -1.72063 -0.00052 -0.12420 -0.07091 -0.19512 -1.91575 D4 1.41492 -0.00064 -0.11626 -0.07655 -0.19279 1.22213 D5 0.33228 -0.00093 -0.10353 -0.05798 -0.16148 0.17080 D6 -2.81536 -0.00105 -0.09559 -0.06362 -0.15914 -2.97450 D7 3.00193 -0.00046 -0.04381 0.00068 -0.04313 2.95880 D8 -1.18196 0.00019 -0.04772 -0.00230 -0.05002 -1.23198 D9 0.79780 -0.00025 -0.05483 -0.00323 -0.05806 0.73974 D10 -0.13377 -0.00035 -0.05156 0.00618 -0.04538 -0.17915 D11 1.96552 0.00030 -0.05547 0.00320 -0.05227 1.91325 D12 -2.33790 -0.00013 -0.06259 0.00228 -0.06031 -2.39822 D13 0.02967 -0.00001 -0.01078 0.01047 -0.00028 0.02939 D14 2.24646 0.00016 -0.01315 0.01321 0.00007 2.24654 D15 -2.19498 0.00011 -0.00996 0.01409 0.00415 -2.19083 D16 -3.11795 -0.00014 -0.00283 0.00486 0.00202 -3.11593 D17 -0.90116 0.00003 -0.00521 0.00761 0.00238 -0.89878 D18 0.94059 -0.00001 -0.00201 0.00848 0.00645 0.94704 D19 3.14134 0.00018 0.03062 -0.00417 0.02644 -3.11541 D20 -1.02124 0.00029 0.03186 -0.00401 0.02785 -0.99339 D21 1.02239 0.00026 0.03049 -0.00412 0.02637 1.04876 D22 0.97708 -0.00001 0.03358 -0.00823 0.02535 1.00243 D23 3.09769 0.00010 0.03483 -0.00806 0.02676 3.12445 D24 -1.14187 0.00007 0.03346 -0.00817 0.02528 -1.11659 D25 -0.96673 -0.00013 0.02930 -0.00798 0.02132 -0.94542 D26 1.15387 -0.00003 0.03054 -0.00782 0.02273 1.17660 D27 -3.08569 -0.00006 0.02918 -0.00793 0.02125 -3.06443 D28 -3.13820 -0.00012 0.00077 0.00018 0.00095 -3.13725 D29 -1.05464 -0.00001 0.00415 -0.00097 0.00319 -1.05145 D30 1.05611 0.00000 0.00412 -0.00078 0.00334 1.05945 D31 1.02430 -0.00003 0.00007 -0.00001 0.00005 1.02435 D32 3.10786 0.00008 0.00345 -0.00115 0.00229 3.11015 D33 -1.06458 0.00009 0.00342 -0.00097 0.00245 -1.06213 D34 -1.01888 -0.00008 0.00044 0.00061 0.00105 -1.01783 D35 1.06468 0.00004 0.00383 -0.00054 0.00329 1.06797 D36 -3.10775 0.00005 0.00380 -0.00035 0.00344 -3.10431 Item Value Threshold Converged? Maximum Force 0.002382 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.373513 0.001800 NO RMS Displacement 0.066828 0.001200 NO Predicted change in Energy=-2.904143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004832 0.033847 0.024817 2 6 0 0.026384 -0.009817 1.489942 3 6 0 1.320567 -0.054029 2.186968 4 1 0 1.255023 0.096224 3.266085 5 1 0 1.744075 -1.058385 1.994449 6 1 0 2.040289 0.637509 1.728665 7 6 0 -1.215306 -0.005656 2.274365 8 6 0 -2.577533 0.006121 1.574444 9 6 0 -3.728254 0.046025 2.587265 10 1 0 -4.689350 0.049376 2.066534 11 1 0 -3.710767 -0.827551 3.248434 12 1 0 -3.683189 0.946366 3.209979 13 1 0 -2.641841 0.875616 0.908343 14 1 0 -2.674572 -0.886457 0.943785 15 1 0 -1.121990 -0.864611 2.971176 16 1 0 -1.113128 0.842066 2.981945 17 1 0 -0.767503 -0.629270 -0.385636 18 1 0 -0.341135 1.050152 -0.250663 19 1 0 0.977082 -0.139690 -0.439747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465934 0.000000 3 C 2.532544 1.470615 0.000000 4 H 3.474578 2.162287 1.091498 0.000000 5 H 2.845591 2.074725 1.106867 1.785876 0.000000 6 H 2.722240 2.128810 1.098301 1.809225 1.741965 7 C 2.559445 1.468718 2.537840 2.663909 3.153494 8 C 3.011764 2.605337 3.946389 4.190257 4.470556 9 C 4.527938 3.912103 5.065653 5.029549 5.614048 10 H 5.119003 4.751222 6.012013 6.064378 6.528498 11 H 4.993936 4.210379 5.199940 5.051014 5.601881 12 H 4.957766 4.199255 5.204317 5.011169 5.911999 13 H 2.914459 2.870831 4.266122 4.620816 4.914900 14 H 2.978366 2.891703 4.266096 4.669095 4.545095 15 H 3.279936 2.059973 2.690373 2.580768 3.034117 16 H 3.263075 2.061618 2.712536 2.499031 3.570781 17 H 1.097587 2.128795 3.362919 4.236982 3.486684 18 H 1.108358 2.070823 3.150002 3.978092 3.719483 19 H 1.091424 2.155085 2.650462 3.723721 2.712488 6 7 8 9 10 6 H 0.000000 7 C 3.363086 0.000000 8 C 4.663338 1.531565 0.000000 9 C 5.862008 2.532881 1.533479 0.000000 10 H 6.763733 3.480690 2.168823 1.093104 0.000000 11 H 6.126234 2.802080 2.186658 1.095713 1.767346 12 H 5.920125 2.805738 2.186667 1.095635 1.767603 13 H 4.759408 2.162789 1.097199 2.165015 2.493265 14 H 5.016814 2.162339 1.097197 2.163515 2.489112 15 H 3.714862 1.109981 2.197189 2.787339 3.792071 16 H 3.399499 1.108938 2.196440 2.761944 3.775671 17 H 3.736133 2.768578 2.742598 4.249731 4.674888 18 H 3.123971 2.873093 3.069607 4.531521 5.027715 19 H 2.537017 3.491551 4.088217 5.597989 6.198842 11 12 13 14 15 11 H 0.000000 12 H 1.774549 0.000000 13 H 3.085353 2.527239 0.000000 14 H 2.527564 3.084183 1.762733 0.000000 15 H 2.603846 3.145855 3.097356 2.553684 0.000000 16 H 3.099414 2.582264 2.576414 3.095156 1.706734 17 H 4.680661 4.890021 2.729873 2.338892 3.383671 18 H 5.208058 4.812082 2.582054 3.259154 3.828353 19 H 6.004312 6.018151 3.993094 3.975726 4.070136 16 17 18 19 16 H 0.000000 17 H 3.691191 0.000000 18 H 3.330019 1.737949 0.000000 19 H 4.128050 1.812786 1.785825 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405724 1.393089 0.000857 2 6 0 1.100999 -0.040823 0.001760 3 6 0 2.207904 -1.009050 0.004426 4 1 0 1.901764 -2.040924 0.185757 5 1 0 2.676458 -0.949494 -0.996605 6 1 0 3.002714 -0.699004 0.696100 7 6 0 -0.284152 -0.529167 0.004714 8 6 0 -1.456327 0.455903 -0.031814 9 6 0 -2.804124 -0.274001 0.015556 10 1 0 -3.625074 0.447056 -0.015982 11 1 0 -2.923153 -0.951666 -0.837197 12 1 0 -2.910389 -0.860370 0.934955 13 1 0 -1.381788 1.148638 0.815775 14 1 0 -1.399055 1.061822 -0.944734 15 1 0 -0.337387 -1.257917 -0.830837 16 1 0 -0.352971 -1.212699 0.875226 17 1 0 0.752741 1.942225 -0.689620 18 1 0 1.116830 1.772735 1.001290 19 1 0 2.459156 1.623894 -0.167119 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9618149 1.7571729 1.4655603 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.7848995198 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 116 RedAO= T EigKep= 3.01D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611650/Gau-3498.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 0.002875 0.001109 -0.001547 Ang= 0.40 deg. 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. 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) = -236.186590443 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000405371 0.000157810 -0.000081630 2 6 -0.000108421 0.000685262 0.000034900 3 6 -0.000333831 -0.001080704 0.000223037 4 1 -0.000045604 0.000077165 -0.000071165 5 1 0.000212033 0.000289177 -0.000155321 6 1 -0.000008855 0.000210533 -0.000117789 7 6 -0.000129224 -0.000502070 -0.000066983 8 6 0.000121247 0.000148382 -0.000014293 9 6 -0.000010096 -0.000079128 0.000019580 10 1 -0.000002872 0.000028283 0.000001871 11 1 0.000016588 0.000013767 -0.000007954 12 1 -0.000016385 0.000017497 0.000011388 13 1 0.000014227 -0.000050858 0.000046266 14 1 -0.000003061 -0.000050743 -0.000071519 15 1 -0.000044096 0.000193549 0.000155722 16 1 0.000146911 0.000237261 -0.000093163 17 1 0.000014933 -0.000046949 0.000010273 18 1 -0.000040678 -0.000335562 0.000174704 19 1 -0.000188188 0.000087326 0.000002079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001080704 RMS 0.000225708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338421 RMS 0.000109584 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -3.24D-04 DEPred=-2.90D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-01 DXNew= 5.4235D-01 1.3385D+00 Trust test= 1.12D+00 RLast= 4.46D-01 DXMaxT set to 5.42D-01 ITU= 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00134 0.00302 0.00324 0.00617 0.01198 Eigenvalues --- 0.01680 0.03288 0.03635 0.04849 0.05077 Eigenvalues --- 0.05403 0.05582 0.06703 0.07374 0.08106 Eigenvalues --- 0.08228 0.08766 0.11114 0.12064 0.13879 Eigenvalues --- 0.15488 0.15981 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16160 0.16585 0.17257 0.21885 Eigenvalues --- 0.22245 0.24982 0.25914 0.29103 0.29329 Eigenvalues --- 0.30291 0.32465 0.32495 0.33011 0.33158 Eigenvalues --- 0.33435 0.33645 0.34093 0.34148 0.34253 Eigenvalues --- 0.34352 0.34459 0.34913 0.35835 0.36246 Eigenvalues --- 0.51230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-7.51352530D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98649 0.03359 -1.13276 0.29713 -0.54184 RFO-DIIS coefs: 0.76954 -0.41214 Iteration 1 RMS(Cart)= 0.01768884 RMS(Int)= 0.00022050 Iteration 2 RMS(Cart)= 0.00024121 RMS(Int)= 0.00009271 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77021 -0.00011 -0.00335 0.00206 -0.00129 2.76892 R2 2.07414 0.00001 -0.00054 0.00031 -0.00022 2.07391 R3 2.09449 -0.00034 0.00464 -0.00308 0.00156 2.09605 R4 2.06249 -0.00018 0.00209 -0.00055 0.00154 2.06403 R5 2.77906 -0.00020 0.00171 -0.00027 0.00144 2.78050 R6 2.77547 -0.00009 0.00168 -0.00062 0.00106 2.77653 R7 2.06263 -0.00006 0.00008 -0.00016 -0.00008 2.06255 R8 2.09167 -0.00015 -0.00002 -0.00095 -0.00097 2.09071 R9 2.07549 0.00018 0.00029 0.00056 0.00084 2.07633 R10 2.89424 -0.00010 -0.00070 0.00016 -0.00054 2.89370 R11 2.09756 -0.00006 -0.00064 -0.00014 -0.00078 2.09677 R12 2.09559 0.00014 0.00062 0.00049 0.00111 2.09670 R13 2.89786 0.00003 -0.00007 0.00010 0.00002 2.89788 R14 2.07341 -0.00007 0.00148 -0.00083 0.00065 2.07406 R15 2.07340 0.00008 -0.00106 0.00061 -0.00045 2.07295 R16 2.06567 0.00000 -0.00001 0.00003 0.00002 2.06569 R17 2.07060 -0.00002 0.00089 -0.00048 0.00041 2.07100 R18 2.07045 0.00002 -0.00088 0.00047 -0.00041 2.07004 A1 1.94561 -0.00006 0.00066 -0.00138 -0.00056 1.94506 A2 1.85491 -0.00016 0.00801 -0.00001 0.00840 1.86331 A3 1.99060 0.00018 -0.00219 0.00008 -0.00201 1.98859 A4 1.81459 0.00001 -0.00143 0.00207 0.00114 1.81573 A5 1.95152 -0.00003 0.00107 -0.00255 -0.00155 1.94998 A6 1.89448 0.00005 -0.00733 0.00228 -0.00474 1.88974 A7 2.08007 -0.00013 0.00814 -0.00378 0.00434 2.08440 A8 2.11914 0.00008 -0.00329 0.00294 -0.00037 2.11878 A9 2.08397 0.00005 -0.00480 0.00084 -0.00398 2.07999 A10 1.99502 -0.00004 -0.00185 0.00029 -0.00149 1.99353 A11 1.85621 0.00032 0.00386 0.00241 0.00628 1.86249 A12 1.93904 -0.00030 -0.00034 -0.00230 -0.00258 1.93646 A13 1.89636 0.00009 -0.00149 0.00280 0.00133 1.89769 A14 1.94467 0.00006 -0.00151 -0.00140 -0.00280 1.94187 A15 1.82143 -0.00011 0.00158 -0.00159 -0.00002 1.82141 A16 2.10354 -0.00008 0.00398 -0.00056 0.00342 2.10695 A17 1.83591 0.00015 0.00190 0.00146 0.00335 1.83926 A18 1.83906 -0.00017 -0.00256 -0.00260 -0.00515 1.83391 A19 1.94724 0.00001 -0.00098 0.00174 0.00072 1.94796 A20 1.94730 0.00011 -0.00224 0.00008 -0.00215 1.94515 A21 1.75509 -0.00003 -0.00082 -0.00015 -0.00096 1.75413 A22 1.94528 -0.00002 -0.00055 0.00020 -0.00035 1.94494 A23 1.91311 -0.00001 0.00005 0.00060 0.00065 1.91375 A24 1.91249 0.00001 0.00118 -0.00077 0.00041 1.91290 A25 1.91385 0.00002 -0.00042 -0.00019 -0.00061 1.91324 A26 1.91180 0.00000 -0.00027 0.00010 -0.00016 1.91164 A27 1.86559 -0.00001 0.00004 0.00004 0.00008 1.86567 A28 1.92327 0.00001 -0.00005 0.00026 0.00020 1.92347 A29 1.94531 -0.00002 -0.00060 0.00006 -0.00054 1.94476 A30 1.94540 0.00002 0.00072 -0.00031 0.00041 1.94581 A31 1.87961 0.00002 -0.00254 0.00130 -0.00124 1.87837 A32 1.88010 -0.00002 0.00243 -0.00126 0.00117 1.88127 A33 1.88761 -0.00000 0.00004 -0.00004 0.00001 1.88762 D1 2.40131 -0.00004 0.00946 -0.00165 0.00805 2.40936 D2 -0.74400 -0.00001 0.00767 -0.00184 0.00607 -0.73793 D3 -1.91575 -0.00015 0.01372 0.00012 0.01375 -1.90200 D4 1.22213 -0.00012 0.01193 -0.00007 0.01177 1.23390 D5 0.17080 -0.00009 0.00951 0.00300 0.01236 0.18316 D6 -2.97450 -0.00007 0.00771 0.00281 0.01037 -2.96413 D7 2.95880 -0.00005 0.03443 -0.00350 0.03091 2.98971 D8 -1.23198 0.00026 0.03420 0.00183 0.03603 -1.19595 D9 0.73974 0.00016 0.03794 0.00016 0.03816 0.77790 D10 -0.17915 -0.00008 0.03621 -0.00332 0.03284 -0.14631 D11 1.91325 0.00023 0.03597 0.00201 0.03796 1.95121 D12 -2.39822 0.00013 0.03971 0.00035 0.04009 -2.35812 D13 0.02939 0.00003 0.01259 0.00188 0.01448 0.04387 D14 2.24654 0.00012 0.01611 0.00525 0.02140 2.26793 D15 -2.19083 0.00009 0.01499 0.00468 0.01969 -2.17114 D16 -3.11593 0.00005 0.01087 0.00168 0.01252 -3.10341 D17 -0.89878 0.00014 0.01439 0.00505 0.01943 -0.87934 D18 0.94704 0.00011 0.01327 0.00448 0.01773 0.96476 D19 -3.11541 0.00010 -0.02109 0.00318 -0.01790 -3.13331 D20 -0.99339 0.00011 -0.02195 0.00349 -0.01845 -1.01185 D21 1.04876 0.00010 -0.02119 0.00345 -0.01774 1.03102 D22 1.00243 -0.00006 -0.02638 -0.00015 -0.02652 0.97591 D23 3.12445 -0.00005 -0.02724 0.00016 -0.02708 3.09737 D24 -1.11659 -0.00006 -0.02648 0.00011 -0.02637 -1.14295 D25 -0.94542 -0.00010 -0.02349 -0.00102 -0.02451 -0.96993 D26 1.17660 -0.00009 -0.02435 -0.00071 -0.02507 1.15153 D27 -3.06443 -0.00009 -0.02359 -0.00076 -0.02436 -3.08879 D28 -3.13725 -0.00001 -0.00029 -0.00017 -0.00045 -3.13771 D29 -1.05145 -0.00000 -0.00390 0.00167 -0.00223 -1.05368 D30 1.05945 -0.00000 -0.00376 0.00145 -0.00231 1.05714 D31 1.02435 -0.00000 0.00030 -0.00093 -0.00063 1.02372 D32 3.11015 0.00001 -0.00331 0.00091 -0.00241 3.10775 D33 -1.06213 0.00001 -0.00317 0.00068 -0.00249 -1.06462 D34 -1.01783 -0.00001 0.00066 -0.00094 -0.00028 -1.01811 D35 1.06797 0.00000 -0.00296 0.00090 -0.00205 1.06591 D36 -3.10431 0.00000 -0.00282 0.00068 -0.00214 -3.10645 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.068246 0.001800 NO RMS Displacement 0.017706 0.001200 NO Predicted change in Energy=-3.839949D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006014 0.030904 0.021916 2 6 0 0.026799 -0.010369 1.486437 3 6 0 1.318059 -0.062350 2.189927 4 1 0 1.243730 0.060110 3.271939 5 1 0 1.758281 -1.054128 1.974057 6 1 0 2.030873 0.652441 1.756092 7 6 0 -1.215766 0.006152 2.270359 8 6 0 -2.579747 0.009696 1.574399 9 6 0 -3.727532 0.039524 2.590911 10 1 0 -4.690372 0.037597 2.073385 11 1 0 -3.702651 -0.836705 3.248681 12 1 0 -3.685861 0.937483 3.216912 13 1 0 -2.652938 0.880395 0.910222 14 1 0 -2.672722 -0.882071 0.942398 15 1 0 -1.123968 -0.837429 2.985258 16 1 0 -1.110156 0.868518 2.960446 17 1 0 -0.776157 -0.621480 -0.386787 18 1 0 -0.318555 1.052077 -0.264704 19 1 0 0.976353 -0.162529 -0.440695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465250 0.000000 3 C 2.535830 1.471378 0.000000 4 H 3.477851 2.161922 1.091453 0.000000 5 H 2.838765 2.079720 1.106354 1.786277 0.000000 6 H 2.737468 2.127991 1.098746 1.807828 1.741894 7 C 2.559073 1.469277 2.536027 2.656162 3.171268 8 C 3.016093 2.608107 3.946765 4.183678 4.484409 9 C 4.532017 3.913739 5.062524 5.017735 5.627674 10 H 5.124901 4.753789 6.010392 6.053974 6.541166 11 H 4.991889 4.206796 5.189230 5.027077 5.611926 12 H 4.965866 4.204380 5.205149 5.007362 5.928733 13 H 2.929292 2.882096 4.277292 4.629751 4.932846 14 H 2.975977 2.888470 4.260823 4.653286 4.552770 15 H 3.288200 2.062707 2.682684 2.548285 3.062163 16 H 3.253059 2.058595 2.712276 2.508253 3.591303 17 H 1.097468 2.127713 3.367169 4.234476 3.490579 18 H 1.109184 2.077150 3.153675 3.991563 3.709636 19 H 1.092237 2.153751 2.654614 3.728902 2.690240 6 7 8 9 10 6 H 0.000000 7 C 3.350049 0.000000 8 C 4.658750 1.531279 0.000000 9 C 5.850796 2.532357 1.533492 0.000000 10 H 6.756763 3.480327 2.168987 1.093114 0.000000 11 H 6.108901 2.802163 2.186442 1.095928 1.766725 12 H 5.907308 2.804409 2.186807 1.095420 1.768189 13 H 4.765033 2.163270 1.097546 2.164840 2.492869 14 H 5.014044 2.162208 1.096958 2.163228 2.489142 15 H 3.699133 1.109566 2.197142 2.775445 3.783704 16 H 3.370938 1.109526 2.195085 2.770278 3.780906 17 H 3.754228 2.765429 2.738168 4.244316 4.669893 18 H 3.124602 2.885392 3.095455 4.560802 5.060495 19 H 2.569448 3.490509 4.090979 5.599821 6.202614 11 12 13 14 15 11 H 0.000000 12 H 1.774552 0.000000 13 H 3.085243 2.528044 0.000000 14 H 2.526213 3.083933 1.762871 0.000000 15 H 2.592102 3.125263 3.097489 2.563963 0.000000 16 H 3.116391 2.589360 2.565879 3.094946 1.706183 17 H 4.671971 4.887063 2.731330 2.330579 3.396806 18 H 5.231010 4.844948 2.619020 3.277213 3.844629 19 H 5.996589 6.026969 4.010538 3.968178 4.074800 16 17 18 19 16 H 0.000000 17 H 3.679078 0.000000 18 H 3.325946 1.739281 0.000000 19 H 4.121206 1.812411 1.784104 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409270 1.393585 -0.001059 2 6 0 1.102342 -0.039155 0.002037 3 6 0 2.204000 -1.014493 -0.002308 4 1 0 1.887799 -2.047830 0.150991 5 1 0 2.694519 -0.936008 -0.990868 6 1 0 2.986248 -0.726813 0.713634 7 6 0 -0.284246 -0.524891 0.016547 8 6 0 -1.457815 0.457706 -0.028779 9 6 0 -2.804261 -0.275323 0.007950 10 1 0 -3.626756 0.443715 -0.029259 11 1 0 -2.915553 -0.951293 -0.847465 12 1 0 -2.915684 -0.864095 0.924943 13 1 0 -1.392095 1.150516 0.819927 14 1 0 -1.395130 1.063986 -0.940817 15 1 0 -0.343544 -1.270350 -0.803154 16 1 0 -0.347225 -1.191572 0.901205 17 1 0 0.747145 1.944280 -0.681324 18 1 0 1.143517 1.779791 1.004182 19 1 0 2.461010 1.621095 -0.188319 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9443655 1.7569560 1.4646496 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.7206735565 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 116 RedAO= T EigKep= 3.03D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611650/Gau-3498.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000067 0.000082 0.000476 Ang= -0.06 deg. 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. 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) = -236.186595232 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001477440 0.000388429 -0.001252548 2 6 -0.000898421 0.000906408 0.001120491 3 6 -0.000490199 -0.001276596 0.000000073 4 1 -0.000069955 0.000291417 -0.000116589 5 1 0.000145840 0.000338162 -0.000280735 6 1 0.000008255 0.000160588 -0.000350916 7 6 0.000075439 -0.000485478 -0.000039031 8 6 0.000104887 0.000607123 -0.000297171 9 6 -0.000007383 -0.000449653 0.000070515 10 1 0.000019372 0.000159995 -0.000014898 11 1 0.000063333 0.000126161 -0.000019580 12 1 -0.000074912 0.000137204 0.000040874 13 1 0.000159121 -0.000283420 0.000095980 14 1 -0.000013087 -0.000227783 -0.000124083 15 1 0.000024176 0.000129313 0.000104643 16 1 0.000178170 0.000195813 -0.000020864 17 1 -0.000041035 -0.000045161 0.000056260 18 1 -0.000146469 -0.000828603 0.000864196 19 1 -0.000514571 0.000156080 0.000163383 ------------------------------------------------------------------- Cartesian Forces: Max 0.001477440 RMS 0.000462127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013969 RMS 0.000287084 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -4.79D-06 DEPred=-3.84D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 9.1212D-01 3.7541D-01 Trust test= 1.25D+00 RLast= 1.25D-01 DXMaxT set to 5.42D-01 ITU= 1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00096 0.00296 0.00323 0.00492 0.01192 Eigenvalues --- 0.01744 0.03186 0.03638 0.04850 0.05094 Eigenvalues --- 0.05404 0.05596 0.06579 0.07350 0.08069 Eigenvalues --- 0.08173 0.08466 0.11131 0.12055 0.13873 Eigenvalues --- 0.15616 0.15979 0.16000 0.16000 0.16001 Eigenvalues --- 0.16012 0.16079 0.16549 0.17060 0.21921 Eigenvalues --- 0.22547 0.25360 0.26618 0.29102 0.29334 Eigenvalues --- 0.30257 0.32451 0.32492 0.33005 0.33069 Eigenvalues --- 0.33334 0.33635 0.34092 0.34148 0.34255 Eigenvalues --- 0.34352 0.34459 0.34909 0.35939 0.36785 Eigenvalues --- 0.52057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.34164338D-04. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.11043 1.21831 -0.36910 -1.03036 0.25776 RFO-DIIS coefs: -0.60185 0.41480 0.00000 Iteration 1 RMS(Cart)= 0.01539998 RMS(Int)= 0.00021919 Iteration 2 RMS(Cart)= 0.00021702 RMS(Int)= 0.00012680 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76892 0.00015 -0.00355 0.00219 -0.00136 2.76756 R2 2.07391 0.00004 -0.00018 0.00076 0.00058 2.07449 R3 2.09605 -0.00094 0.00523 -0.00436 0.00087 2.09693 R4 2.06403 -0.00055 0.00144 -0.00078 0.00066 2.06469 R5 2.78050 -0.00070 0.00133 -0.00076 0.00057 2.78107 R6 2.77653 -0.00056 0.00189 -0.00121 0.00068 2.77721 R7 2.06255 -0.00008 0.00006 -0.00018 -0.00012 2.06243 R8 2.09071 -0.00019 0.00017 -0.00099 -0.00082 2.08989 R9 2.07633 0.00025 0.00036 0.00058 0.00094 2.07727 R10 2.89370 -0.00011 -0.00068 0.00005 -0.00064 2.89306 R11 2.09677 -0.00003 -0.00082 -0.00020 -0.00102 2.09576 R12 2.09670 0.00016 0.00066 0.00061 0.00127 2.09797 R13 2.89788 0.00005 -0.00007 0.00013 0.00006 2.89794 R14 2.07406 -0.00029 0.00155 -0.00106 0.00049 2.07455 R15 2.07295 0.00026 -0.00106 0.00082 -0.00023 2.07272 R16 2.06569 -0.00001 -0.00000 0.00001 0.00001 2.06570 R17 2.07100 -0.00011 0.00091 -0.00061 0.00030 2.07131 R18 2.07004 0.00013 -0.00093 0.00062 -0.00031 2.06973 A1 1.94506 -0.00007 -0.00013 -0.00326 -0.00320 1.94186 A2 1.86331 -0.00101 0.00613 0.00049 0.00718 1.87050 A3 1.98859 0.00038 -0.00023 0.00026 0.00021 1.98880 A4 1.81573 0.00019 -0.00492 0.00247 -0.00183 1.81390 A5 1.94998 0.00002 0.00218 -0.00345 -0.00138 1.94860 A6 1.88974 0.00044 -0.00538 0.00423 -0.00064 1.88910 A7 2.08440 -0.00100 0.00842 -0.00473 0.00368 2.08809 A8 2.11878 0.00024 -0.00394 0.00281 -0.00115 2.11763 A9 2.07999 0.00076 -0.00446 0.00192 -0.00255 2.07744 A10 1.99353 0.00001 -0.00123 0.00032 -0.00081 1.99272 A11 1.86249 0.00019 0.00296 0.00230 0.00527 1.86776 A12 1.93646 -0.00051 -0.00036 -0.00284 -0.00311 1.93335 A13 1.89769 0.00028 -0.00159 0.00353 0.00198 1.89967 A14 1.94187 0.00016 -0.00089 -0.00139 -0.00213 1.93974 A15 1.82141 -0.00010 0.00105 -0.00174 -0.00070 1.82070 A16 2.10695 -0.00062 0.00398 -0.00202 0.00194 2.10889 A17 1.83926 0.00032 0.00261 0.00198 0.00457 1.84383 A18 1.83391 -0.00001 -0.00327 -0.00266 -0.00590 1.82800 A19 1.94796 0.00020 -0.00077 0.00237 0.00154 1.94950 A20 1.94515 0.00029 -0.00264 0.00046 -0.00217 1.94297 A21 1.75413 -0.00010 -0.00059 0.00007 -0.00050 1.75363 A22 1.94494 -0.00002 -0.00045 0.00026 -0.00019 1.94475 A23 1.91375 -0.00007 0.00012 0.00045 0.00057 1.91432 A24 1.91290 -0.00000 0.00124 -0.00111 0.00013 1.91303 A25 1.91324 0.00010 -0.00038 0.00005 -0.00033 1.91292 A26 1.91164 0.00001 -0.00047 0.00042 -0.00005 1.91159 A27 1.86567 -0.00002 -0.00006 -0.00008 -0.00014 1.86553 A28 1.92347 -0.00003 0.00001 0.00013 0.00014 1.92361 A29 1.94476 -0.00000 -0.00068 0.00025 -0.00043 1.94433 A30 1.94581 0.00004 0.00071 -0.00038 0.00033 1.94615 A31 1.87837 0.00009 -0.00262 0.00169 -0.00093 1.87744 A32 1.88127 -0.00008 0.00252 -0.00164 0.00087 1.88214 A33 1.88762 -0.00001 0.00006 -0.00004 0.00001 1.88764 D1 2.40936 0.00008 -0.01014 -0.00249 -0.01234 2.39701 D2 -0.73793 0.00006 -0.01320 -0.00238 -0.01527 -0.75320 D3 -1.90200 -0.00029 -0.01114 -0.00090 -0.01211 -1.91411 D4 1.23390 -0.00031 -0.01420 -0.00079 -0.01504 1.21886 D5 0.18316 -0.00021 -0.01248 0.00485 -0.00788 0.17529 D6 -2.96413 -0.00022 -0.01554 0.00497 -0.01080 -2.97493 D7 2.98971 -0.00023 0.03151 -0.00358 0.02788 3.01760 D8 -1.19595 0.00026 0.03094 0.00265 0.03356 -1.16240 D9 0.77790 -0.00002 0.03354 0.00046 0.03406 0.81196 D10 -0.14631 -0.00021 0.03447 -0.00370 0.03074 -0.11557 D11 1.95121 0.00027 0.03390 0.00253 0.03641 1.98762 D12 -2.35812 -0.00000 0.03650 0.00035 0.03692 -2.32121 D13 0.04387 0.00001 0.01490 0.00208 0.01696 0.06083 D14 2.26793 0.00011 0.01939 0.00571 0.02513 2.29306 D15 -2.17114 0.00010 0.01853 0.00553 0.02405 -2.14709 D16 -3.10341 -0.00001 0.01193 0.00217 0.01407 -3.08934 D17 -0.87934 0.00009 0.01641 0.00580 0.02224 -0.85710 D18 0.96476 0.00008 0.01556 0.00562 0.02116 0.98593 D19 -3.13331 0.00015 -0.01929 0.00549 -0.01380 3.13608 D20 -1.01185 0.00021 -0.01997 0.00603 -0.01394 -1.02579 D21 1.03102 0.00015 -0.01925 0.00554 -0.01370 1.01731 D22 0.97591 0.00003 -0.02582 0.00202 -0.02380 0.95211 D23 3.09737 0.00009 -0.02651 0.00257 -0.02394 3.07343 D24 -1.14295 0.00003 -0.02579 0.00208 -0.02370 -1.16666 D25 -0.96993 -0.00013 -0.02310 0.00030 -0.02281 -0.99274 D26 1.15153 -0.00007 -0.02379 0.00084 -0.02295 1.12858 D27 -3.08879 -0.00013 -0.02306 0.00035 -0.02271 -3.11151 D28 -3.13771 -0.00007 -0.00001 -0.00026 -0.00027 -3.13798 D29 -1.05368 0.00002 -0.00373 0.00210 -0.00163 -1.05531 D30 1.05714 0.00003 -0.00363 0.00195 -0.00168 1.05546 D31 1.02372 -0.00003 0.00039 -0.00103 -0.00065 1.02308 D32 3.10775 0.00006 -0.00333 0.00133 -0.00200 3.10575 D33 -1.06462 0.00006 -0.00323 0.00118 -0.00205 -1.06667 D34 -1.01811 -0.00008 0.00095 -0.00121 -0.00026 -1.01837 D35 1.06591 0.00001 -0.00277 0.00116 -0.00161 1.06430 D36 -3.10645 0.00002 -0.00267 0.00101 -0.00166 -3.10811 Item Value Threshold Converged? Maximum Force 0.001014 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.074230 0.001800 NO RMS Displacement 0.015409 0.001200 NO Predicted change in Energy=-8.532122D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006717 0.031082 0.020893 2 6 0 0.027701 -0.011905 1.484640 3 6 0 1.316469 -0.073669 2.192523 4 1 0 1.235803 0.020829 3.276818 5 1 0 1.771123 -1.052734 1.952148 6 1 0 2.022460 0.662073 1.781910 7 6 0 -1.215510 0.016130 2.267882 8 6 0 -2.580217 0.011609 1.574097 9 6 0 -3.726474 0.036318 2.592516 10 1 0 -4.690225 0.028958 2.076726 11 1 0 -3.696358 -0.840198 3.249952 12 1 0 -3.687915 0.934066 3.218733 13 1 0 -2.659730 0.881319 0.908923 14 1 0 -2.669487 -0.881207 0.943259 15 1 0 -1.125635 -0.810922 3.001265 16 1 0 -1.106725 0.893768 2.939045 17 1 0 -0.773052 -0.626115 -0.385505 18 1 0 -0.322661 1.049358 -0.272260 19 1 0 0.977401 -0.160925 -0.442416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464528 0.000000 3 C 2.538189 1.471678 0.000000 4 H 3.480202 2.161593 1.091390 0.000000 5 H 2.831524 2.083605 1.105920 1.787136 0.000000 6 H 2.750009 2.126424 1.099246 1.806869 1.741469 7 C 2.557934 1.469635 2.534691 2.650831 3.187810 8 C 3.017458 2.609557 3.946376 4.178678 4.495543 9 C 4.533210 3.914530 5.059976 5.009261 5.640893 10 H 5.127156 4.755109 6.008687 6.046329 6.552450 11 H 4.989862 4.203691 5.180170 5.006825 5.623417 12 H 4.969092 4.208057 5.206966 5.008031 5.945814 13 H 2.936229 2.889910 4.285999 4.639239 4.945840 14 H 2.974071 2.885065 4.254482 4.637936 4.557004 15 H 3.297547 2.066099 2.676094 2.518755 3.090360 16 H 3.240308 2.054863 2.713872 2.522608 3.611765 17 H 1.097773 2.125064 3.364152 4.226895 3.481299 18 H 1.109646 2.082241 3.165927 4.010316 3.708195 19 H 1.092587 2.153527 2.658098 3.732627 2.675678 6 7 8 9 10 6 H 0.000000 7 C 3.337344 0.000000 8 C 4.653056 1.530942 0.000000 9 C 5.839426 2.531942 1.533523 0.000000 10 H 6.748918 3.479993 2.169118 1.093120 0.000000 11 H 6.092360 2.802208 2.186284 1.096088 1.766257 12 H 5.894644 2.803482 2.186950 1.095256 1.768623 13 H 4.767922 2.163583 1.097805 2.164822 2.492629 14 H 5.009931 2.161918 1.096834 2.163128 2.489284 15 H 3.683347 1.109028 2.197538 2.765728 3.777099 16 H 3.344316 1.110200 2.193733 2.778198 3.785890 17 H 3.764571 2.765630 2.740908 4.246190 4.672895 18 H 3.141528 2.883931 3.095564 4.562798 5.063059 19 H 2.591736 3.490834 4.093010 5.601442 6.205169 11 12 13 14 15 11 H 0.000000 12 H 1.774559 0.000000 13 H 3.085229 2.528867 0.000000 14 H 2.525268 3.083861 1.762888 0.000000 15 H 2.582890 3.107661 3.097583 2.573676 0.000000 16 H 3.132012 2.596611 2.556046 3.094499 1.705931 17 H 4.669914 4.890923 2.739973 2.329625 3.410085 18 H 5.230510 4.850285 2.623989 3.272943 3.849854 19 H 5.994916 6.030604 4.017600 3.967202 4.087077 16 17 18 19 16 H 0.000000 17 H 3.670696 0.000000 18 H 3.309297 1.738644 0.000000 19 H 4.109773 1.812105 1.784348 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410419 1.393961 -0.001187 2 6 0 1.103509 -0.038044 0.002215 3 6 0 2.201649 -1.017739 -0.008923 4 1 0 1.878721 -2.052538 0.117726 5 1 0 2.712700 -0.919935 -0.984791 6 1 0 2.970988 -0.749416 0.728954 7 6 0 -0.283863 -0.522186 0.027404 8 6 0 -1.458204 0.458393 -0.028926 9 6 0 -2.803744 -0.276610 0.002449 10 1 0 -3.627210 0.440895 -0.042306 11 1 0 -2.909044 -0.954833 -0.852147 12 1 0 -2.919457 -0.863344 0.920022 13 1 0 -1.399208 1.154950 0.817538 14 1 0 -1.390943 1.061135 -0.942832 15 1 0 -0.348661 -1.285985 -0.774067 16 1 0 -0.340923 -1.169106 0.927837 17 1 0 0.751116 1.940736 -0.687818 18 1 0 1.140423 1.789249 0.999895 19 1 0 2.462904 1.621542 -0.186199 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9328673 1.7575244 1.4646113 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.7040088190 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 116 RedAO= T EigKep= 3.04D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611650/Gau-3498.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000434 0.000253 0.000145 Ang= 0.06 deg. 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. 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) = -236.186587565 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002027821 0.000788156 -0.002159363 2 6 -0.001453546 0.001116012 0.001955922 3 6 -0.000473553 -0.001420903 -0.000234866 4 1 -0.000072671 0.000442828 -0.000132049 5 1 0.000094133 0.000360986 -0.000322046 6 1 -0.000004392 0.000126752 -0.000465415 7 6 0.000288100 -0.000533427 0.000043858 8 6 0.000003483 0.000911806 -0.000488542 9 6 -0.000006562 -0.000719843 0.000088080 10 1 0.000030189 0.000257407 -0.000026797 11 1 0.000100339 0.000215355 -0.000035174 12 1 -0.000116103 0.000227020 0.000060763 13 1 0.000233861 -0.000448764 0.000142420 14 1 -0.000015726 -0.000348730 -0.000148505 15 1 0.000040419 0.000079285 0.000034244 16 1 0.000198022 0.000159777 0.000029019 17 1 -0.000027346 -0.000104270 0.000075814 18 1 -0.000132304 -0.001216027 0.001299065 19 1 -0.000714164 0.000106577 0.000283573 ------------------------------------------------------------------- Cartesian Forces: Max 0.002159363 RMS 0.000675778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001638968 RMS 0.000418913 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= 7.67D-06 DEPred=-8.53D-06 R=-8.99D-01 Trust test=-8.99D-01 RLast= 1.20D-01 DXMaxT set to 2.71D-01 ITU= -1 1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00079 0.00277 0.00323 0.00456 0.01186 Eigenvalues --- 0.01754 0.03121 0.03639 0.04850 0.05099 Eigenvalues --- 0.05404 0.05590 0.06496 0.07304 0.08016 Eigenvalues --- 0.08101 0.08686 0.11121 0.12063 0.13864 Eigenvalues --- 0.15590 0.15981 0.15999 0.16000 0.16000 Eigenvalues --- 0.16018 0.16132 0.16424 0.17019 0.21936 Eigenvalues --- 0.22654 0.25323 0.27019 0.29101 0.29391 Eigenvalues --- 0.30270 0.32413 0.32500 0.32885 0.33016 Eigenvalues --- 0.33343 0.33629 0.34090 0.34148 0.34266 Eigenvalues --- 0.34354 0.34459 0.34976 0.36002 0.37355 Eigenvalues --- 0.45862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.06446549D-04. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 3 points instead of 9 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37989 0.62011 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04677775 RMS(Int)= 0.00254653 Iteration 2 RMS(Cart)= 0.00261088 RMS(Int)= 0.00002925 Iteration 3 RMS(Cart)= 0.00000663 RMS(Int)= 0.00002883 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76756 0.00047 0.00085 -0.00151 -0.00066 2.76690 R2 2.07449 0.00005 -0.00036 0.00445 0.00409 2.07858 R3 2.09693 -0.00142 -0.00054 -0.00264 -0.00318 2.09374 R4 2.06469 -0.00077 -0.00041 -0.00354 -0.00395 2.06075 R5 2.78107 -0.00093 -0.00035 -0.00324 -0.00360 2.77747 R6 2.77721 -0.00080 -0.00042 -0.00018 -0.00060 2.77661 R7 2.06243 -0.00009 0.00007 -0.00033 -0.00025 2.06217 R8 2.08989 -0.00021 0.00051 -0.00036 0.00014 2.09003 R9 2.07727 0.00026 -0.00059 0.00159 0.00100 2.07828 R10 2.89306 -0.00002 0.00040 -0.00090 -0.00050 2.89256 R11 2.09576 -0.00003 0.00063 -0.00238 -0.00175 2.09401 R12 2.09797 0.00016 -0.00079 0.00229 0.00150 2.09947 R13 2.89794 0.00005 -0.00004 0.00022 0.00019 2.89813 R14 2.07455 -0.00046 -0.00030 -0.00025 -0.00055 2.07400 R15 2.07272 0.00037 0.00015 0.00074 0.00089 2.07360 R16 2.06570 -0.00002 -0.00001 -0.00000 -0.00001 2.06569 R17 2.07131 -0.00019 -0.00019 -0.00013 -0.00031 2.07099 R18 2.06973 0.00022 0.00019 0.00008 0.00027 2.07000 A1 1.94186 -0.00007 0.00198 -0.01612 -0.01417 1.92769 A2 1.87050 -0.00147 -0.00446 0.00411 -0.00047 1.87002 A3 1.98880 0.00044 -0.00013 0.01082 0.01064 1.99944 A4 1.81390 0.00033 0.00113 -0.01678 -0.01577 1.79814 A5 1.94860 0.00001 0.00086 -0.00149 -0.00061 1.94799 A6 1.88910 0.00069 0.00040 0.01845 0.01873 1.90782 A7 2.08809 -0.00164 -0.00228 0.00151 -0.00077 2.08731 A8 2.11763 0.00040 0.00071 -0.00411 -0.00340 2.11423 A9 2.07744 0.00124 0.00158 0.00256 0.00414 2.08157 A10 1.99272 0.00005 0.00050 0.00199 0.00249 1.99521 A11 1.86776 0.00011 -0.00327 0.00233 -0.00094 1.86682 A12 1.93335 -0.00064 0.00193 -0.00624 -0.00431 1.92904 A13 1.89967 0.00038 -0.00123 0.00534 0.00411 1.90378 A14 1.93974 0.00019 0.00132 0.00037 0.00171 1.94145 A15 1.82070 -0.00009 0.00044 -0.00394 -0.00352 1.81718 A16 2.10889 -0.00091 -0.00120 -0.00273 -0.00396 2.10493 A17 1.84383 0.00042 -0.00283 0.01177 0.00895 1.85278 A18 1.82800 0.00006 0.00366 -0.01195 -0.00833 1.81967 A19 1.94950 0.00029 -0.00095 0.00514 0.00419 1.95369 A20 1.94297 0.00039 0.00135 -0.00323 -0.00194 1.94103 A21 1.75363 -0.00013 0.00031 0.00135 0.00169 1.75531 A22 1.94475 0.00001 0.00012 0.00045 0.00057 1.94532 A23 1.91432 -0.00010 -0.00035 0.00075 0.00040 1.91472 A24 1.91303 -0.00003 -0.00008 -0.00076 -0.00085 1.91219 A25 1.91292 0.00012 0.00020 0.00048 0.00068 1.91360 A26 1.91159 0.00002 0.00003 0.00016 0.00019 1.91178 A27 1.86553 -0.00001 0.00009 -0.00115 -0.00106 1.86447 A28 1.92361 -0.00006 -0.00009 -0.00001 -0.00009 1.92352 A29 1.94433 0.00001 0.00027 -0.00012 0.00015 1.94448 A30 1.94615 0.00004 -0.00021 0.00008 -0.00013 1.94601 A31 1.87744 0.00014 0.00058 0.00033 0.00091 1.87835 A32 1.88214 -0.00012 -0.00054 -0.00034 -0.00088 1.88127 A33 1.88764 -0.00002 -0.00001 0.00006 0.00005 1.88769 D1 2.39701 0.00009 0.00765 -0.12429 -0.11670 2.28031 D2 -0.75320 0.00007 0.00947 -0.13006 -0.12064 -0.87384 D3 -1.91411 -0.00036 0.00751 -0.14995 -0.14245 -2.05656 D4 1.21886 -0.00038 0.00932 -0.15572 -0.14639 1.07247 D5 0.17529 -0.00023 0.00488 -0.11742 -0.11249 0.06280 D6 -2.97493 -0.00025 0.00670 -0.12319 -0.11643 -3.09136 D7 3.01760 -0.00035 -0.01729 0.01933 0.00203 3.01963 D8 -1.16240 0.00025 -0.02081 0.02892 0.00810 -1.15430 D9 0.81196 -0.00011 -0.02112 0.02245 0.00133 0.81329 D10 -0.11557 -0.00033 -0.01906 0.02499 0.00593 -0.10964 D11 1.98762 0.00027 -0.02258 0.03458 0.01200 1.99962 D12 -2.32121 -0.00009 -0.02289 0.02812 0.00524 -2.31597 D13 0.06083 -0.00001 -0.01052 0.03268 0.02218 0.08300 D14 2.29306 0.00007 -0.01558 0.04923 0.03365 2.32672 D15 -2.14709 0.00009 -0.01492 0.05049 0.03555 -2.11154 D16 -3.08934 -0.00004 -0.00873 0.02694 0.01822 -3.07111 D17 -0.85710 0.00004 -0.01379 0.04349 0.02970 -0.82740 D18 0.98593 0.00006 -0.01312 0.04475 0.03160 1.01753 D19 3.13608 0.00018 0.00855 0.00116 0.00971 -3.13740 D20 -1.02579 0.00027 0.00865 0.00257 0.01121 -1.01458 D21 1.01731 0.00018 0.00850 0.00117 0.00967 1.02698 D22 0.95211 0.00009 0.01476 -0.01893 -0.00417 0.94794 D23 3.07343 0.00018 0.01485 -0.01752 -0.00267 3.07076 D24 -1.16666 0.00009 0.01470 -0.01891 -0.00421 -1.17087 D25 -0.99274 -0.00013 0.01414 -0.02166 -0.00752 -1.00025 D26 1.12858 -0.00005 0.01423 -0.02025 -0.00601 1.12257 D27 -3.11151 -0.00014 0.01409 -0.02165 -0.00756 -3.11906 D28 -3.13798 -0.00010 0.00017 0.00033 0.00050 -3.13747 D29 -1.05531 0.00004 0.00101 0.00067 0.00168 -1.05363 D30 1.05546 0.00005 0.00104 0.00071 0.00175 1.05722 D31 1.02308 -0.00006 0.00040 -0.00124 -0.00084 1.02224 D32 3.10575 0.00008 0.00124 -0.00090 0.00034 3.10608 D33 -1.06667 0.00009 0.00127 -0.00086 0.00041 -1.06625 D34 -1.01837 -0.00012 0.00016 -0.00022 -0.00006 -1.01843 D35 1.06430 0.00002 0.00100 0.00011 0.00111 1.06541 D36 -3.10811 0.00003 0.00103 0.00016 0.00119 -3.10692 Item Value Threshold Converged? Maximum Force 0.001639 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.250940 0.001800 NO RMS Displacement 0.046680 0.001200 NO Predicted change in Energy=-1.138330D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006943 0.047113 0.027935 2 6 0 0.030858 -0.015969 1.490558 3 6 0 1.319592 -0.096524 2.192637 4 1 0 1.245363 -0.018549 3.278569 5 1 0 1.769563 -1.072158 1.930163 6 1 0 2.026240 0.642443 1.787564 7 6 0 -1.212519 0.015567 2.272810 8 6 0 -2.573854 0.006416 1.573055 9 6 0 -3.725239 0.049686 2.585200 10 1 0 -4.686331 0.038152 2.064557 11 1 0 -3.700929 -0.816565 3.256067 12 1 0 -3.687352 0.956998 3.197775 13 1 0 -2.646843 0.865787 0.894316 14 1 0 -2.662843 -0.895454 0.954359 15 1 0 -1.126431 -0.796755 3.021550 16 1 0 -1.102297 0.907427 2.926067 17 1 0 -0.700870 -0.691043 -0.377021 18 1 0 -0.455453 1.014934 -0.249716 19 1 0 0.986086 -0.033670 -0.445292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464178 0.000000 3 C 2.535668 1.469775 0.000000 4 H 3.479169 2.161484 1.091256 0.000000 5 H 2.824547 2.081318 1.105996 1.789714 0.000000 6 H 2.743770 2.122091 1.099776 1.808252 1.739561 7 C 2.554907 1.469320 2.535859 2.655918 3.192706 8 C 3.008250 2.606114 3.943780 4.182800 4.489557 9 C 4.524246 3.912904 5.062194 5.019193 5.646279 10 H 5.116125 4.752292 6.008798 6.054918 6.552055 11 H 4.991502 4.205260 5.182179 5.010304 5.634682 12 H 4.952130 4.205513 5.214374 5.028906 5.958376 13 H 2.909197 2.881507 4.283023 4.649299 4.932875 14 H 2.979002 2.883926 4.246341 4.630873 4.541987 15 H 3.310345 2.071927 2.675901 2.509396 3.107049 16 H 3.220205 2.048753 2.722386 2.548175 3.627418 17 H 1.099938 2.116365 3.322478 4.195642 3.401674 18 H 1.107962 2.080340 3.217330 4.050883 3.749470 19 H 1.090500 2.158770 2.659670 3.732907 2.708335 6 7 8 9 10 6 H 0.000000 7 C 3.334367 0.000000 8 C 4.648807 1.530677 0.000000 9 C 5.836703 2.532294 1.533622 0.000000 10 H 6.745406 3.480122 2.169134 1.093114 0.000000 11 H 6.089801 2.802039 2.186350 1.095922 1.766707 12 H 5.893452 2.804755 2.187052 1.095399 1.768168 13 H 4.762928 2.163424 1.097512 2.165189 2.492780 14 H 5.004684 2.161414 1.097303 2.163704 2.489712 15 H 3.678770 1.108102 2.199603 2.767792 3.779655 16 H 3.339783 1.110994 2.192702 2.780600 3.787233 17 H 3.728370 2.789747 2.792368 4.297702 4.730426 18 H 3.232347 2.816918 2.971065 4.433955 4.920396 19 H 2.554349 3.496336 4.092493 5.602447 6.203290 11 12 13 14 15 11 H 0.000000 12 H 1.774573 0.000000 13 H 3.085331 2.529209 0.000000 14 H 2.526204 3.084495 1.762336 0.000000 15 H 2.585234 3.108862 3.098519 2.577515 0.000000 16 H 3.135912 2.599768 2.552522 3.094078 1.707026 17 H 4.713326 4.941081 2.797648 2.379852 3.426742 18 H 5.116446 4.725857 2.476539 3.157839 3.799159 19 H 6.023379 6.007860 3.975141 4.002046 4.130862 16 17 18 19 16 H 0.000000 17 H 3.691428 0.000000 18 H 3.242771 1.728235 0.000000 19 H 4.075913 1.811800 1.793280 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402802 1.393631 0.007704 2 6 0 1.103965 -0.039719 0.003227 3 6 0 2.206879 -1.011076 -0.013674 4 1 0 1.893022 -2.049451 0.105113 5 1 0 2.721565 -0.897956 -0.986058 6 1 0 2.971906 -0.738816 0.728024 7 6 0 -0.281936 -0.526957 0.031151 8 6 0 -1.454510 0.454101 -0.043474 9 6 0 -2.801743 -0.276876 0.007820 10 1 0 -3.623593 0.441457 -0.050985 11 1 0 -2.910438 -0.974694 -0.830202 12 1 0 -2.916859 -0.841572 0.939360 13 1 0 -1.391415 1.169995 0.786012 14 1 0 -1.387969 1.036251 -0.971238 15 1 0 -0.348595 -1.311842 -0.748209 16 1 0 -0.335228 -1.147905 0.950874 17 1 0 0.815682 1.911003 -0.765264 18 1 0 0.995539 1.809226 0.950570 19 1 0 2.463643 1.635683 -0.064520 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9529051 1.7599837 1.4672964 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.8619147513 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 116 RedAO= T EigKep= 3.02D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611650/Gau-3498.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 0.002683 0.001031 -0.001223 Ang= 0.36 deg. 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. 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) = -236.186688575 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000570564 0.002548140 -0.001130486 2 6 -0.000966802 0.000729475 0.001253152 3 6 0.000260530 -0.000870865 -0.000331527 4 1 0.000003859 0.000178478 -0.000058328 5 1 0.000099113 0.000191161 -0.000054958 6 1 -0.000097520 0.000039990 -0.000005572 7 6 0.000403990 -0.000854130 0.000063976 8 6 -0.000254243 0.000330744 -0.000228477 9 6 -0.000014139 -0.000409747 -0.000002044 10 1 0.000014484 0.000151075 -0.000018329 11 1 0.000066869 0.000153827 -0.000047010 12 1 -0.000057485 0.000149459 0.000035214 13 1 -0.000012034 -0.000201959 0.000130466 14 1 0.000086989 -0.000147730 -0.000038949 15 1 -0.000058010 0.000116276 -0.000031349 16 1 0.000152682 0.000180587 -0.000008607 17 1 0.000322031 -0.000639208 0.000105145 18 1 0.000635721 -0.000946040 0.000255624 19 1 -0.000015472 -0.000699533 0.000112059 ------------------------------------------------------------------- Cartesian Forces: Max 0.002548140 RMS 0.000531305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001155575 RMS 0.000256134 Search for a local minimum. Step number 11 out of a maximum of 97 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 5 6 8 9 10 11 DE= -1.01D-04 DEPred=-1.14D-04 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 3.21D-01 DXNew= 4.5606D-01 9.6401D-01 Trust test= 8.87D-01 RLast= 3.21D-01 DXMaxT set to 4.56D-01 ITU= 1 -1 1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00082 0.00296 0.00323 0.00455 0.01194 Eigenvalues --- 0.01776 0.03111 0.03634 0.04848 0.05101 Eigenvalues --- 0.05404 0.05584 0.06463 0.07390 0.08010 Eigenvalues --- 0.08141 0.09431 0.11087 0.12111 0.13892 Eigenvalues --- 0.15612 0.15982 0.16000 0.16000 0.16001 Eigenvalues --- 0.16021 0.16292 0.16374 0.16934 0.21942 Eigenvalues --- 0.22634 0.25725 0.26738 0.29104 0.29438 Eigenvalues --- 0.30441 0.32359 0.32500 0.32844 0.33017 Eigenvalues --- 0.33334 0.33643 0.34106 0.34148 0.34287 Eigenvalues --- 0.34354 0.34459 0.35079 0.36172 0.37579 Eigenvalues --- 0.45640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.03112031D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.02909 0.45641 -0.48550 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01044999 RMS(Int)= 0.00008033 Iteration 2 RMS(Cart)= 0.00008526 RMS(Int)= 0.00001385 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76690 0.00066 -0.00068 0.00176 0.00108 2.76797 R2 2.07858 0.00018 0.00040 -0.00004 0.00036 2.07894 R3 2.09374 -0.00116 0.00033 -0.00187 -0.00154 2.09221 R4 2.06075 -0.00001 0.00021 -0.00003 0.00017 2.06092 R5 2.77747 0.00004 0.00017 0.00014 0.00031 2.77779 R6 2.77661 -0.00037 0.00031 -0.00069 -0.00038 2.77623 R7 2.06217 -0.00005 -0.00007 -0.00010 -0.00016 2.06201 R8 2.09003 -0.00012 -0.00039 -0.00053 -0.00092 2.08911 R9 2.07828 -0.00003 0.00049 0.00030 0.00079 2.07906 R10 2.89256 0.00023 -0.00032 0.00070 0.00038 2.89294 R11 2.09401 -0.00011 -0.00054 -0.00043 -0.00098 2.09303 R12 2.09947 0.00016 0.00066 0.00057 0.00123 2.10071 R13 2.89813 -0.00003 0.00003 -0.00009 -0.00006 2.89807 R14 2.07400 -0.00024 0.00022 -0.00047 -0.00025 2.07375 R15 2.07360 0.00014 -0.00009 0.00021 0.00012 2.07373 R16 2.06569 -0.00001 0.00000 -0.00000 0.00000 2.06569 R17 2.07099 -0.00015 0.00014 -0.00028 -0.00015 2.07085 R18 2.07000 0.00014 -0.00014 0.00026 0.00012 2.07012 A1 1.92769 -0.00041 -0.00196 -0.00107 -0.00303 1.92466 A2 1.87002 0.00039 0.00347 0.00122 0.00467 1.87470 A3 1.99944 -0.00031 0.00041 -0.00197 -0.00159 1.99784 A4 1.79814 0.00041 -0.00135 0.00345 0.00213 1.80026 A5 1.94799 -0.00020 -0.00069 -0.00225 -0.00296 1.94503 A6 1.90782 0.00024 0.00023 0.00142 0.00160 1.90943 A7 2.08731 -0.00101 0.00177 -0.00344 -0.00168 2.08563 A8 2.11423 0.00049 -0.00066 0.00196 0.00130 2.11554 A9 2.08157 0.00053 -0.00112 0.00149 0.00036 2.08194 A10 1.99521 -0.00000 -0.00032 0.00037 0.00004 1.99525 A11 1.86682 0.00021 0.00253 0.00164 0.00417 1.87099 A12 1.92904 -0.00021 -0.00164 -0.00195 -0.00359 1.92545 A13 1.90378 0.00008 0.00108 0.00179 0.00285 1.90663 A14 1.94145 -0.00002 -0.00099 -0.00103 -0.00203 1.93941 A15 1.81718 -0.00005 -0.00044 -0.00071 -0.00114 1.81604 A16 2.10493 -0.00019 0.00083 -0.00015 0.00064 2.10557 A17 1.85278 0.00019 0.00248 0.00129 0.00375 1.85652 A18 1.81967 -0.00012 -0.00311 -0.00197 -0.00509 1.81459 A19 1.95369 -0.00002 0.00087 0.00071 0.00155 1.95524 A20 1.94103 0.00019 -0.00111 -0.00011 -0.00124 1.93979 A21 1.75531 -0.00001 -0.00020 0.00015 -0.00001 1.75530 A22 1.94532 0.00008 -0.00007 0.00034 0.00026 1.94558 A23 1.91472 0.00003 0.00029 0.00042 0.00071 1.91543 A24 1.91219 -0.00012 0.00004 -0.00096 -0.00091 1.91127 A25 1.91360 -0.00007 -0.00014 -0.00016 -0.00030 1.91329 A26 1.91178 0.00006 -0.00002 0.00013 0.00012 1.91190 A27 1.86447 0.00002 -0.00010 0.00022 0.00012 1.86459 A28 1.92352 -0.00002 0.00006 -0.00004 0.00003 1.92354 A29 1.94448 -0.00001 -0.00020 0.00018 -0.00002 1.94445 A30 1.94601 0.00001 0.00016 -0.00026 -0.00010 1.94591 A31 1.87835 0.00009 -0.00043 0.00079 0.00037 1.87872 A32 1.88127 -0.00006 0.00040 -0.00068 -0.00028 1.88098 A33 1.88769 -0.00000 0.00001 0.00001 0.00002 1.88770 D1 2.28031 -0.00047 -0.00939 -0.00223 -0.01160 2.26871 D2 -0.87384 -0.00033 -0.01092 -0.00150 -0.01240 -0.88625 D3 -2.05656 0.00001 -0.01002 0.00193 -0.00813 -2.06469 D4 1.07247 0.00016 -0.01156 0.00266 -0.00893 1.06354 D5 0.06280 0.00041 -0.00710 0.00336 -0.00372 0.05907 D6 -3.09136 0.00055 -0.00863 0.00409 -0.00453 -3.09589 D7 3.01963 -0.00006 0.01360 -0.00003 0.01356 3.03319 D8 -1.15430 0.00019 0.01653 0.00362 0.02016 -1.13414 D9 0.81329 0.00014 0.01658 0.00271 0.01928 0.83257 D10 -0.10964 -0.00020 0.01510 -0.00075 0.01434 -0.09529 D11 1.99962 0.00004 0.01803 0.00290 0.02094 2.02056 D12 -2.31597 -0.00001 0.01808 0.00199 0.02006 -2.29591 D13 0.08300 0.00000 0.00888 0.00327 0.01215 0.09515 D14 2.32672 -0.00001 0.01318 0.00544 0.01864 2.34536 D15 -2.11154 -0.00000 0.01271 0.00532 0.01801 -2.09353 D16 -3.07111 0.00014 0.00736 0.00397 0.01133 -3.05978 D17 -0.82740 0.00013 0.01166 0.00614 0.01782 -0.80958 D18 1.01753 0.00013 0.01119 0.00602 0.01719 1.03472 D19 -3.13740 0.00013 -0.00642 0.00743 0.00101 -3.13639 D20 -1.01458 0.00011 -0.00644 0.00773 0.00129 -1.01329 D21 1.02698 0.00008 -0.00637 0.00768 0.00131 1.02829 D22 0.94794 0.00005 -0.01167 0.00492 -0.00676 0.94118 D23 3.07076 0.00003 -0.01170 0.00522 -0.00648 3.06428 D24 -1.17087 0.00000 -0.01163 0.00518 -0.00646 -1.17732 D25 -1.00025 -0.00003 -0.01129 0.00439 -0.00690 -1.00715 D26 1.12257 -0.00005 -0.01132 0.00469 -0.00663 1.11594 D27 -3.11906 -0.00008 -0.01125 0.00465 -0.00660 -3.12566 D28 -3.13747 -0.00002 -0.00012 0.00078 0.00066 -3.13681 D29 -1.05363 0.00007 -0.00074 0.00187 0.00113 -1.05250 D30 1.05722 0.00007 -0.00076 0.00183 0.00106 1.05828 D31 1.02224 -0.00006 -0.00034 0.00014 -0.00020 1.02204 D32 3.10608 0.00003 -0.00096 0.00123 0.00027 3.10635 D33 -1.06625 0.00003 -0.00098 0.00119 0.00020 -1.06605 D34 -1.01843 -0.00008 -0.00013 -0.00011 -0.00024 -1.01867 D35 1.06541 0.00001 -0.00075 0.00098 0.00023 1.06564 D36 -3.10692 0.00001 -0.00077 0.00094 0.00016 -3.10676 Item Value Threshold Converged? Maximum Force 0.001156 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.050017 0.001800 NO RMS Displacement 0.010449 0.001200 NO Predicted change in Energy=-1.516386D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008556 0.052908 0.027719 2 6 0 0.029975 -0.016496 1.490664 3 6 0 1.318620 -0.105192 2.192270 4 1 0 1.243571 -0.045017 3.279191 5 1 0 1.777807 -1.070888 1.911688 6 1 0 2.019255 0.647433 1.801001 7 6 0 -1.213225 0.017617 2.272712 8 6 0 -2.575220 0.002017 1.573919 9 6 0 -3.726187 0.050853 2.586240 10 1 0 -4.687512 0.033894 2.066175 11 1 0 -3.699846 -0.810089 3.263707 12 1 0 -3.689659 0.962996 3.191793 13 1 0 -2.650322 0.856125 0.889009 14 1 0 -2.662768 -0.904682 0.961995 15 1 0 -1.126610 -0.784254 3.031819 16 1 0 -1.102032 0.918634 2.914242 17 1 0 -0.693692 -0.689898 -0.378934 18 1 0 -0.456327 1.018183 -0.251397 19 1 0 0.989299 -0.026310 -0.442662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464747 0.000000 3 C 2.535063 1.469941 0.000000 4 H 3.479500 2.161587 1.091170 0.000000 5 H 2.818246 2.084208 1.105507 1.791057 0.000000 6 H 2.746070 2.119988 1.100194 1.807269 1.738728 7 C 2.556167 1.469118 2.536098 2.655705 3.203351 8 C 3.011515 2.606591 3.944090 4.182503 4.496005 9 C 4.527068 3.913256 5.062573 5.018752 5.657498 10 H 5.119445 4.752728 6.009065 6.054368 6.560851 11 H 4.996862 4.205357 5.179755 5.002294 5.648067 12 H 4.951406 4.205820 5.217561 5.035920 5.972315 13 H 2.908025 2.882264 4.286621 4.656976 4.936353 14 H 2.987612 2.884307 4.243137 4.622543 4.544034 15 H 3.318743 2.074198 2.673036 2.495080 3.126099 16 H 3.211682 2.045112 2.725624 2.561966 3.640987 17 H 1.100127 2.114843 3.316982 4.189361 3.391226 18 H 1.107149 2.083705 3.222409 4.060185 3.746267 19 H 1.090592 2.158275 2.656603 3.730576 2.693669 6 7 8 9 10 6 H 0.000000 7 C 3.326876 0.000000 8 C 4.645141 1.530878 0.000000 9 C 5.829461 2.532664 1.533592 0.000000 10 H 6.739990 3.480458 2.169126 1.093114 0.000000 11 H 6.080460 2.801866 2.186249 1.095845 1.766883 12 H 5.884351 2.805562 2.187001 1.095460 1.768036 13 H 4.762376 2.164019 1.097380 2.164843 2.492374 14 H 5.003432 2.160970 1.097368 2.163811 2.489925 15 H 3.668938 1.107584 2.200492 2.766540 3.779134 16 H 3.324950 1.111645 2.192473 2.783311 3.789148 17 H 3.728358 2.793156 2.798666 4.305461 4.738463 18 H 3.237020 2.818715 2.975580 4.436203 4.923706 19 H 2.559055 3.496612 4.095509 5.604999 6.206776 11 12 13 14 15 11 H 0.000000 12 H 1.774571 0.000000 13 H 3.084957 2.528726 0.000000 14 H 2.526333 3.084595 1.762363 0.000000 15 H 2.583792 3.106074 3.099060 2.580397 0.000000 16 H 3.139943 2.602848 2.550034 3.093807 1.707119 17 H 4.724431 4.945500 2.797546 2.391963 3.439412 18 H 5.120444 4.723668 2.477983 3.168298 3.804939 19 H 6.028230 6.006716 3.974780 4.010260 4.138063 16 17 18 19 16 H 0.000000 17 H 3.687699 0.000000 18 H 3.232354 1.729205 0.000000 19 H 4.066373 1.810212 1.793707 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405392 1.393120 0.010564 2 6 0 1.103412 -0.040145 0.003869 3 6 0 2.205994 -1.012038 -0.017661 4 1 0 1.890840 -2.051517 0.086324 5 1 0 2.734075 -0.886036 -0.980677 6 1 0 2.961584 -0.749418 0.737680 7 6 0 -0.282591 -0.526282 0.035079 8 6 0 -1.455340 0.454067 -0.049556 9 6 0 -2.802724 -0.276040 0.008786 10 1 0 -3.624415 0.441775 -0.058027 11 1 0 -2.910918 -0.982947 -0.821547 12 1 0 -2.918504 -0.830496 0.946448 13 1 0 -1.392908 1.178649 0.772226 14 1 0 -1.387993 1.026237 -0.983528 15 1 0 -0.351225 -1.323192 -0.731058 16 1 0 -0.333338 -1.132780 0.965315 17 1 0 0.824854 1.908675 -0.768832 18 1 0 0.995787 1.813621 0.949276 19 1 0 2.467300 1.631342 -0.060084 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9528673 1.7587541 1.4666057 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.8251777886 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 116 RedAO= T EigKep= 3.03D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611650/Gau-3498.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000847 0.000142 0.000255 Ang= 0.10 deg. 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. 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) = -236.186711936 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000359545 0.002106878 -0.000925116 2 6 -0.000788557 0.000476934 0.001094213 3 6 0.000210169 -0.000462124 -0.000300341 4 1 0.000014273 0.000104632 -0.000016872 5 1 0.000019616 0.000058011 -0.000030777 6 1 -0.000101420 -0.000005868 -0.000011734 7 6 0.000424848 -0.000625428 0.000035459 8 6 -0.000199136 0.000282175 -0.000275244 9 6 0.000030476 -0.000309895 0.000038467 10 1 0.000020510 0.000110606 -0.000025902 11 1 0.000038038 0.000117028 -0.000025521 12 1 -0.000048600 0.000116611 0.000028657 13 1 0.000034943 -0.000171787 0.000081586 14 1 0.000099659 -0.000121915 -0.000038421 15 1 -0.000053737 0.000054289 -0.000044711 16 1 0.000100411 0.000132279 -0.000006454 17 1 0.000172314 -0.000542762 0.000094633 18 1 0.000439174 -0.000773127 0.000217762 19 1 -0.000053436 -0.000546536 0.000110317 ------------------------------------------------------------------- Cartesian Forces: Max 0.002106878 RMS 0.000425947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000913145 RMS 0.000204335 Search for a local minimum. Step number 12 out of a maximum of 97 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 5 6 8 9 10 11 12 DE= -2.34D-05 DEPred=-1.52D-05 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 6.68D-02 DXNew= 7.6700D-01 2.0040D-01 Trust test= 1.54D+00 RLast= 6.68D-02 DXMaxT set to 4.56D-01 ITU= 1 1 -1 1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00067 0.00322 0.00343 0.00407 0.01142 Eigenvalues --- 0.01769 0.03006 0.03627 0.04846 0.05107 Eigenvalues --- 0.05406 0.05563 0.06279 0.07362 0.07461 Eigenvalues --- 0.08120 0.08233 0.11088 0.12027 0.13757 Eigenvalues --- 0.15599 0.15986 0.15995 0.16000 0.16004 Eigenvalues --- 0.16012 0.16086 0.16246 0.16959 0.21872 Eigenvalues --- 0.22749 0.23536 0.27074 0.29098 0.29265 Eigenvalues --- 0.30160 0.31760 0.32492 0.32792 0.33017 Eigenvalues --- 0.33342 0.33633 0.33952 0.34144 0.34156 Eigenvalues --- 0.34358 0.34409 0.34460 0.35218 0.37208 Eigenvalues --- 0.41518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.81576623D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.80322 -0.57850 0.38172 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02639158 RMS(Int)= 0.00039502 Iteration 2 RMS(Cart)= 0.00043489 RMS(Int)= 0.00002821 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00002821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76797 0.00051 0.00254 0.00078 0.00332 2.77129 R2 2.07894 0.00022 0.00130 0.00099 0.00229 2.08123 R3 2.09221 -0.00091 -0.00403 -0.00009 -0.00412 2.08809 R4 2.06092 -0.00006 -0.00068 0.00038 -0.00031 2.06061 R5 2.77779 -0.00003 -0.00030 0.00051 0.00021 2.77799 R6 2.77623 -0.00051 -0.00114 -0.00162 -0.00276 2.77347 R7 2.06201 -0.00001 -0.00033 0.00016 -0.00017 2.06184 R8 2.08911 -0.00003 -0.00151 0.00011 -0.00140 2.08771 R9 2.07906 -0.00006 0.00141 -0.00012 0.00130 2.08036 R10 2.89294 0.00012 0.00090 -0.00009 0.00081 2.89375 R11 2.09303 -0.00007 -0.00191 -0.00052 -0.00243 2.09060 R12 2.10071 0.00011 0.00227 0.00060 0.00287 2.10357 R13 2.89807 -0.00002 -0.00010 -0.00010 -0.00020 2.89787 R14 2.07375 -0.00019 -0.00079 0.00012 -0.00067 2.07307 R15 2.07373 0.00011 0.00051 -0.00013 0.00038 2.07411 R16 2.06569 -0.00001 -0.00001 -0.00001 -0.00002 2.06567 R17 2.07085 -0.00011 -0.00047 0.00006 -0.00041 2.07044 R18 2.07012 0.00011 0.00040 -0.00003 0.00038 2.07050 A1 1.92466 -0.00040 -0.00763 -0.00407 -0.01178 1.91288 A2 1.87470 0.00029 0.00651 0.00595 0.01244 1.88714 A3 1.99784 -0.00021 -0.00117 -0.00170 -0.00298 1.99486 A4 1.80026 0.00030 0.00185 0.00098 0.00283 1.80309 A5 1.94503 -0.00013 -0.00550 -0.00238 -0.00802 1.93701 A6 1.90943 0.00022 0.00713 0.00196 0.00905 1.91847 A7 2.08563 -0.00067 -0.00491 0.00130 -0.00361 2.08202 A8 2.11554 0.00013 0.00238 -0.00210 0.00028 2.11582 A9 2.08194 0.00054 0.00252 0.00082 0.00334 2.08528 A10 1.99525 0.00003 0.00087 0.00072 0.00156 1.99681 A11 1.87099 0.00006 0.00614 -0.00050 0.00562 1.87661 A12 1.92545 -0.00015 -0.00684 -0.00003 -0.00688 1.91857 A13 1.90663 0.00005 0.00575 -0.00080 0.00491 1.91154 A14 1.93941 0.00000 -0.00291 -0.00013 -0.00306 1.93635 A15 1.81604 0.00001 -0.00271 0.00071 -0.00199 1.81405 A16 2.10557 -0.00039 -0.00024 -0.00201 -0.00230 2.10326 A17 1.85652 0.00024 0.00751 0.00223 0.00973 1.86625 A18 1.81459 0.00000 -0.00956 -0.00123 -0.01084 1.80375 A19 1.95524 0.00004 0.00334 0.00065 0.00396 1.95921 A20 1.93979 0.00019 -0.00204 -0.00021 -0.00232 1.93747 A21 1.75530 -0.00003 0.00050 0.00103 0.00157 1.75686 A22 1.94558 0.00002 0.00071 -0.00027 0.00045 1.94603 A23 1.91543 0.00002 0.00127 0.00029 0.00156 1.91699 A24 1.91127 -0.00011 -0.00205 -0.00144 -0.00349 1.90779 A25 1.91329 -0.00002 -0.00035 0.00045 0.00010 1.91339 A26 1.91190 0.00008 0.00029 0.00096 0.00124 1.91314 A27 1.86459 0.00001 0.00009 0.00002 0.00011 1.86471 A28 1.92354 -0.00004 -0.00002 -0.00045 -0.00047 1.92307 A29 1.94445 0.00002 0.00015 0.00036 0.00051 1.94497 A30 1.94591 0.00001 -0.00035 0.00010 -0.00025 1.94566 A31 1.87872 0.00007 0.00127 -0.00027 0.00100 1.87972 A32 1.88098 -0.00004 -0.00107 0.00025 -0.00082 1.88016 A33 1.88770 -0.00001 0.00004 0.00000 0.00004 1.88774 D1 2.26871 -0.00036 -0.04145 -0.01070 -0.05210 2.21661 D2 -0.88625 -0.00024 -0.04272 -0.00878 -0.05145 -0.93769 D3 -2.06469 -0.00004 -0.03967 -0.00842 -0.04811 -2.11279 D4 1.06354 0.00008 -0.04093 -0.00650 -0.04745 1.01609 D5 0.05907 0.00032 -0.02657 -0.00269 -0.02930 0.02977 D6 -3.09589 0.00043 -0.02784 -0.00077 -0.02864 -3.12453 D7 3.03319 -0.00003 0.01688 0.00621 0.02308 3.05627 D8 -1.13414 0.00010 0.02910 0.00529 0.03441 -1.09974 D9 0.83257 0.00007 0.02582 0.00585 0.03165 0.86422 D10 -0.09529 -0.00014 0.01812 0.00435 0.02246 -0.07284 D11 2.02056 -0.00001 0.03034 0.00343 0.03378 2.05434 D12 -2.29591 -0.00004 0.02706 0.00398 0.03103 -2.26489 D13 0.09515 -0.00001 0.02219 0.00526 0.02746 0.12262 D14 2.34536 -0.00004 0.03431 0.00669 0.04103 2.38639 D15 -2.09353 0.00001 0.03383 0.00812 0.04191 -2.05162 D16 -3.05978 0.00010 0.02088 0.00718 0.02807 -3.03171 D17 -0.80958 0.00007 0.03300 0.00861 0.04164 -0.76794 D18 1.03472 0.00012 0.03253 0.01004 0.04252 1.07724 D19 -3.13639 0.00010 0.00920 0.00111 0.01031 -3.12608 D20 -1.01329 0.00010 0.01010 0.00169 0.01180 -1.00150 D21 1.02829 0.00006 0.00976 0.00105 0.01081 1.03910 D22 0.94118 0.00007 -0.00525 -0.00100 -0.00625 0.93493 D23 3.06428 0.00007 -0.00435 -0.00041 -0.00476 3.05952 D24 -1.17732 0.00002 -0.00469 -0.00106 -0.00575 -1.18308 D25 -1.00715 -0.00004 -0.00658 -0.00251 -0.00908 -1.01624 D26 1.11594 -0.00004 -0.00567 -0.00192 -0.00759 1.10835 D27 -3.12566 -0.00008 -0.00602 -0.00257 -0.00858 -3.13424 D28 -3.13681 -0.00002 0.00153 0.00202 0.00355 -3.13326 D29 -1.05250 0.00005 0.00320 0.00162 0.00483 -1.04768 D30 1.05828 0.00006 0.00311 0.00195 0.00506 1.06334 D31 1.02204 -0.00004 -0.00031 0.00153 0.00122 1.02326 D32 3.10635 0.00003 0.00136 0.00113 0.00249 3.10884 D33 -1.06605 0.00004 0.00127 0.00145 0.00272 -1.06333 D34 -1.01867 -0.00008 -0.00039 0.00069 0.00030 -1.01837 D35 1.06564 -0.00001 0.00129 0.00029 0.00158 1.06722 D36 -3.10676 -0.00000 0.00120 0.00061 0.00181 -3.10496 Item Value Threshold Converged? Maximum Force 0.000913 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.109508 0.001800 NO RMS Displacement 0.026382 0.001200 NO Predicted change in Energy=-2.422531D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007755 0.072991 0.030782 2 6 0 0.028280 -0.015815 1.494450 3 6 0 1.318496 -0.126491 2.190252 4 1 0 1.247222 -0.102966 3.278746 5 1 0 1.788112 -1.074283 1.871409 6 1 0 2.009776 0.648208 1.824309 7 6 0 -1.213229 0.019706 2.276376 8 6 0 -2.574444 -0.010264 1.575593 9 6 0 -3.727477 0.057377 2.584316 10 1 0 -4.687461 0.026072 2.062464 11 1 0 -3.699652 -0.787314 3.281542 12 1 0 -3.695489 0.983668 3.168638 13 1 0 -2.649887 0.828739 0.872854 14 1 0 -2.657160 -0.930141 0.982594 15 1 0 -1.125752 -0.760950 3.055360 16 1 0 -1.102141 0.939592 2.893305 17 1 0 -0.665055 -0.697866 -0.376716 18 1 0 -0.490002 1.018913 -0.249261 19 1 0 0.991792 0.018661 -0.435862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466503 0.000000 3 C 2.533998 1.470050 0.000000 4 H 3.480878 2.162667 1.091079 0.000000 5 H 2.806032 2.087932 1.104767 1.793493 0.000000 6 H 2.748764 2.115670 1.100881 1.805862 1.737334 7 C 2.556626 1.467656 2.537405 2.659626 3.220071 8 C 3.010170 2.603994 3.942879 4.185027 4.500170 9 C 4.524681 3.911378 5.064675 5.025492 5.675439 10 H 5.116149 4.750011 6.009253 6.059410 6.571173 11 H 5.005241 4.205519 5.177781 4.993986 5.673304 12 H 4.938572 4.203371 5.227785 5.061945 5.998987 13 H 2.888477 2.876149 4.289064 4.673740 4.930967 14 H 3.002331 2.882634 4.232037 4.604425 4.535550 15 H 3.335922 2.079293 2.669326 2.472620 3.160779 16 H 3.190127 2.036529 2.736841 2.599038 3.667905 17 H 1.101339 2.108831 3.293975 4.168106 3.348699 18 H 1.104969 2.092799 3.245588 4.089425 3.750802 19 H 1.090430 2.157695 2.650336 3.725366 2.674351 6 7 8 9 10 6 H 0.000000 7 C 3.314685 0.000000 8 C 4.637943 1.531307 0.000000 9 C 5.817453 2.533316 1.533487 0.000000 10 H 6.730286 3.480817 2.168687 1.093105 0.000000 11 H 6.064801 2.800704 2.186358 1.095628 1.767347 12 H 5.871098 2.808375 2.186878 1.095660 1.767659 13 H 4.759235 2.165270 1.097023 2.164556 2.492218 14 H 4.997996 2.158940 1.097571 2.164782 2.490498 15 H 3.651404 1.106297 2.202714 2.767763 3.780346 16 H 3.303283 1.113163 2.192320 2.786784 3.792010 17 H 3.716335 2.802553 2.816038 4.326260 4.759562 18 H 3.268946 2.810750 2.955367 4.408509 4.893716 19 H 2.557537 3.495477 4.094488 5.603078 6.204482 11 12 13 14 15 11 H 0.000000 12 H 1.774583 0.000000 13 H 3.084706 2.527431 0.000000 14 H 2.528310 3.085381 1.762314 0.000000 15 H 2.583953 3.108066 3.100553 2.582672 0.000000 16 H 3.143247 2.608296 2.547554 3.092702 1.708410 17 H 4.753907 4.957884 2.798482 2.422841 3.463433 18 H 5.102047 4.685981 2.441395 3.164309 3.806917 19 H 6.039730 5.991182 3.953580 4.028287 4.156973 16 17 18 19 16 H 0.000000 17 H 3.683117 0.000000 18 H 3.202613 1.730381 0.000000 19 H 4.039310 1.806116 1.797509 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403262 1.393034 0.019942 2 6 0 1.101413 -0.042011 0.007053 3 6 0 2.207799 -1.009417 -0.025852 4 1 0 1.897122 -2.052490 0.051156 5 1 0 2.755470 -0.856274 -0.973013 6 1 0 2.946986 -0.760581 0.751078 7 6 0 -0.282730 -0.528753 0.042331 8 6 0 -1.454381 0.451058 -0.067709 9 6 0 -2.803063 -0.274160 0.014135 10 1 0 -3.623041 0.443171 -0.075038 11 1 0 -2.912936 -1.007609 -0.792327 12 1 0 -2.919924 -0.797274 0.969732 13 1 0 -1.389602 1.200011 0.731247 14 1 0 -1.385193 0.994133 -1.018995 15 1 0 -0.353823 -1.351268 -0.694085 16 1 0 -0.329547 -1.101366 0.995775 17 1 0 0.853039 1.893609 -0.792233 18 1 0 0.960624 1.829218 0.933600 19 1 0 2.467025 1.628212 -0.026291 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9596720 1.7584560 1.4672329 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.8382875524 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 116 RedAO= T EigKep= 3.02D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611650/Gau-3498.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 0.002732 0.000460 -0.000216 Ang= 0.32 deg. 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. 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) = -236.186742085 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000272916 0.000976222 -0.000019327 2 6 0.000077642 0.000025461 0.000143097 3 6 0.000135987 0.000335097 -0.000259569 4 1 -0.000054936 -0.000079028 0.000003811 5 1 -0.000056151 -0.000181227 0.000056340 6 1 -0.000076210 -0.000108555 0.000053012 7 6 0.000189056 -0.000094145 0.000056232 8 6 -0.000143693 0.000023955 -0.000016844 9 6 0.000016611 -0.000006542 -0.000023884 10 1 -0.000012766 0.000002435 0.000003613 11 1 -0.000003718 0.000009117 -0.000000717 12 1 0.000001334 0.000004316 -0.000007114 13 1 0.000000626 -0.000046890 0.000042070 14 1 -0.000001386 -0.000021274 -0.000012044 15 1 -0.000074116 -0.000042699 0.000004442 16 1 -0.000029389 -0.000003176 -0.000036576 17 1 0.000044041 -0.000250443 0.000080906 18 1 0.000281822 -0.000386996 -0.000029075 19 1 -0.000021836 -0.000155628 -0.000038373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000976222 RMS 0.000174420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000450547 RMS 0.000088393 Search for a local minimum. Step number 13 out of a maximum of 97 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 9 10 11 12 13 DE= -3.01D-05 DEPred=-2.42D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 7.6700D-01 4.9413D-01 Trust test= 1.24D+00 RLast= 1.65D-01 DXMaxT set to 4.94D-01 ITU= 1 1 1 -1 1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00065 0.00321 0.00330 0.00429 0.01100 Eigenvalues --- 0.01762 0.02988 0.03622 0.04844 0.05085 Eigenvalues --- 0.05405 0.05559 0.06227 0.07121 0.07339 Eigenvalues --- 0.08181 0.08263 0.11125 0.12017 0.13703 Eigenvalues --- 0.15581 0.15857 0.15998 0.16000 0.16001 Eigenvalues --- 0.16008 0.16072 0.16309 0.17591 0.21854 Eigenvalues --- 0.22674 0.23422 0.26956 0.29097 0.29214 Eigenvalues --- 0.30085 0.31701 0.32492 0.32831 0.33032 Eigenvalues --- 0.33355 0.33679 0.33731 0.34149 0.34157 Eigenvalues --- 0.34362 0.34367 0.34460 0.35174 0.37089 Eigenvalues --- 0.40836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-7.00956033D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.07336 0.31888 -0.30872 -0.24938 0.16586 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00699793 RMS(Int)= 0.00003487 Iteration 2 RMS(Cart)= 0.00003663 RMS(Int)= 0.00001046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77129 0.00002 0.00084 -0.00004 0.00079 2.77208 R2 2.08123 0.00012 0.00055 0.00029 0.00084 2.08207 R3 2.08809 -0.00045 -0.00132 -0.00021 -0.00153 2.08656 R4 2.06061 0.00000 -0.00039 0.00033 -0.00006 2.06055 R5 2.77799 -0.00011 -0.00026 0.00005 -0.00020 2.77779 R6 2.77347 0.00005 -0.00051 0.00024 -0.00027 2.77319 R7 2.06184 0.00001 -0.00008 0.00007 -0.00001 2.06183 R8 2.08771 0.00012 -0.00032 0.00039 0.00007 2.08778 R9 2.08036 -0.00014 0.00033 -0.00039 -0.00006 2.08031 R10 2.89375 0.00013 0.00027 0.00041 0.00069 2.89444 R11 2.09060 0.00003 -0.00054 0.00001 -0.00053 2.09007 R12 2.10357 -0.00003 0.00061 -0.00006 0.00055 2.10412 R13 2.89787 -0.00002 -0.00003 -0.00009 -0.00012 2.89775 R14 2.07307 -0.00006 -0.00027 0.00004 -0.00023 2.07284 R15 2.07411 0.00002 0.00019 -0.00011 0.00008 2.07419 R16 2.06567 0.00001 -0.00000 0.00003 0.00003 2.06570 R17 2.07044 -0.00001 -0.00016 0.00008 -0.00009 2.07035 R18 2.07050 -0.00000 0.00015 -0.00011 0.00004 2.07054 A1 1.91288 -0.00029 -0.00271 -0.00169 -0.00443 1.90845 A2 1.88714 0.00032 0.00152 0.00290 0.00440 1.89154 A3 1.99486 0.00000 0.00001 -0.00046 -0.00049 1.99437 A4 1.80309 0.00009 0.00003 0.00074 0.00077 1.80387 A5 1.93701 -0.00004 -0.00157 -0.00096 -0.00258 1.93443 A6 1.91847 -0.00006 0.00296 -0.00031 0.00263 1.92110 A7 2.08202 -0.00008 -0.00160 0.00062 -0.00098 2.08104 A8 2.11582 0.00003 0.00044 -0.00035 0.00009 2.11591 A9 2.08528 0.00005 0.00116 -0.00025 0.00091 2.08618 A10 1.99681 -0.00009 0.00047 -0.00047 -0.00000 1.99680 A11 1.87661 -0.00008 0.00109 -0.00106 0.00002 1.87663 A12 1.91857 0.00009 -0.00176 0.00145 -0.00031 1.91825 A13 1.91154 -0.00003 0.00149 -0.00145 0.00003 1.91157 A14 1.93635 0.00005 -0.00052 0.00064 0.00011 1.93646 A15 1.81405 0.00007 -0.00077 0.00094 0.00017 1.81422 A16 2.10326 0.00004 -0.00057 0.00058 -0.00001 2.10325 A17 1.86625 0.00005 0.00217 0.00013 0.00230 1.86855 A18 1.80375 -0.00001 -0.00251 0.00031 -0.00221 1.80154 A19 1.95921 -0.00009 0.00099 -0.00083 0.00016 1.95937 A20 1.93747 -0.00002 -0.00046 -0.00039 -0.00088 1.93659 A21 1.75686 0.00003 0.00033 0.00024 0.00059 1.75745 A22 1.94603 0.00002 0.00021 0.00008 0.00030 1.94632 A23 1.91699 -0.00000 0.00033 0.00009 0.00042 1.91742 A24 1.90779 -0.00001 -0.00071 -0.00006 -0.00077 1.90702 A25 1.91339 -0.00002 -0.00000 -0.00019 -0.00019 1.91320 A26 1.91314 0.00000 0.00016 0.00001 0.00017 1.91331 A27 1.86471 0.00000 -0.00001 0.00006 0.00005 1.86476 A28 1.92307 0.00001 -0.00005 0.00014 0.00008 1.92316 A29 1.94497 0.00001 0.00011 -0.00001 0.00010 1.94507 A30 1.94566 -0.00001 -0.00012 -0.00006 -0.00019 1.94547 A31 1.87972 -0.00001 0.00045 -0.00033 0.00012 1.87983 A32 1.88016 -0.00000 -0.00039 0.00027 -0.00012 1.88004 A33 1.88774 0.00000 0.00001 -0.00000 0.00001 1.88775 D1 2.21661 -0.00016 -0.01607 -0.00261 -0.01866 2.19795 D2 -0.93769 -0.00010 -0.01618 0.00002 -0.01614 -0.95383 D3 -2.11279 -0.00003 -0.01661 -0.00108 -0.01770 -2.13049 D4 1.01609 0.00003 -0.01672 0.00155 -0.01518 1.00091 D5 0.02977 0.00013 -0.01170 0.00038 -0.01132 0.01845 D6 -3.12453 0.00019 -0.01181 0.00301 -0.00881 -3.13333 D7 3.05627 0.00008 0.00256 0.00106 0.00361 3.05988 D8 -1.09974 -0.00008 0.00554 -0.00188 0.00366 -1.09607 D9 0.86422 0.00001 0.00435 -0.00063 0.00372 0.86794 D10 -0.07284 0.00002 0.00267 -0.00153 0.00114 -0.07170 D11 2.05434 -0.00014 0.00565 -0.00446 0.00119 2.05553 D12 -2.26489 -0.00005 0.00446 -0.00321 0.00125 -2.26364 D13 0.12262 -0.00000 0.00582 0.00027 0.00610 0.12872 D14 2.38639 -0.00005 0.00896 -0.00029 0.00868 2.39507 D15 -2.05162 -0.00000 0.00912 0.00013 0.00924 -2.04238 D16 -3.03171 0.00006 0.00569 0.00292 0.00861 -3.02309 D17 -0.76794 0.00001 0.00884 0.00235 0.01119 -0.75675 D18 1.07724 0.00006 0.00899 0.00277 0.01175 1.08899 D19 -3.12608 0.00002 0.00425 -0.00113 0.00312 -3.12296 D20 -1.00150 0.00001 0.00462 -0.00125 0.00337 -0.99813 D21 1.03910 0.00001 0.00439 -0.00116 0.00323 1.04233 D22 0.93493 -0.00000 0.00049 -0.00101 -0.00052 0.93441 D23 3.05952 -0.00001 0.00086 -0.00112 -0.00027 3.05925 D24 -1.18308 -0.00001 0.00063 -0.00103 -0.00041 -1.18348 D25 -1.01624 0.00002 -0.00022 -0.00059 -0.00081 -1.01705 D26 1.10835 0.00001 0.00015 -0.00071 -0.00056 1.10779 D27 -3.13424 0.00001 -0.00008 -0.00062 -0.00070 -3.13494 D28 -3.13326 -0.00000 0.00061 0.00067 0.00128 -3.13198 D29 -1.04768 0.00000 0.00121 0.00034 0.00155 -1.04613 D30 1.06334 0.00000 0.00121 0.00029 0.00150 1.06484 D31 1.02326 -0.00000 0.00005 0.00063 0.00068 1.02394 D32 3.10884 0.00000 0.00065 0.00029 0.00094 3.10978 D33 -1.06333 0.00000 0.00065 0.00024 0.00089 -1.06243 D34 -1.01837 0.00000 -0.00003 0.00066 0.00063 -1.01774 D35 1.06722 0.00001 0.00057 0.00033 0.00089 1.06811 D36 -3.10496 0.00000 0.00057 0.00027 0.00084 -3.10411 Item Value Threshold Converged? Maximum Force 0.000451 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.029377 0.001800 NO RMS Displacement 0.006998 0.001200 NO Predicted change in Energy=-3.454508D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008263 0.079710 0.031439 2 6 0 0.028342 -0.013799 1.495241 3 6 0 1.318659 -0.131579 2.189460 4 1 0 1.248103 -0.114836 3.278121 5 1 0 1.786159 -1.078298 1.864257 6 1 0 2.011028 0.644158 1.827895 7 6 0 -1.213101 0.020883 2.277037 8 6 0 -2.574580 -0.013094 1.576155 9 6 0 -3.727962 0.058749 2.584092 10 1 0 -4.687802 0.023169 2.062216 11 1 0 -3.699144 -0.781686 3.286332 12 1 0 -3.697362 0.988583 3.162875 13 1 0 -2.650711 0.822142 0.869206 14 1 0 -2.656086 -0.936135 0.987845 15 1 0 -1.125337 -0.755429 3.059925 16 1 0 -1.103039 0.944674 2.888820 17 1 0 -0.653828 -0.701473 -0.375154 18 1 0 -0.501148 1.017890 -0.250499 19 1 0 0.993229 0.034207 -0.434112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466923 0.000000 3 C 2.533542 1.469942 0.000000 4 H 3.480804 2.162565 1.091074 0.000000 5 H 2.803768 2.087882 1.104803 1.793538 0.000000 6 H 2.748986 2.115328 1.100850 1.805902 1.737453 7 C 2.556932 1.467511 2.537858 2.660473 3.220893 8 C 3.010953 2.604180 3.943031 4.185684 4.498190 9 C 4.525026 3.911609 5.065604 5.027229 5.675964 10 H 5.116667 4.750246 6.009801 6.060729 6.569976 11 H 5.008113 4.206163 5.177269 4.991995 5.674401 12 H 4.935950 4.203171 5.230944 5.068377 6.002284 13 H 2.884996 2.875421 4.290519 4.677772 4.928247 14 H 3.007559 2.883455 4.229633 4.600282 4.530105 15 H 3.339795 2.080679 2.668336 2.468033 3.163966 16 H 3.185558 2.034885 2.740812 2.608062 3.672821 17 H 1.101785 2.106331 3.285229 4.160277 3.333241 18 H 1.104160 2.095794 3.253671 4.098062 3.754726 19 H 1.090397 2.157710 2.648871 3.723956 2.673743 6 7 8 9 10 6 H 0.000000 7 C 3.314395 0.000000 8 C 4.639306 1.531671 0.000000 9 C 5.818122 2.533820 1.533424 0.000000 10 H 6.731631 3.481336 2.168704 1.093121 0.000000 11 H 6.063509 2.800572 2.186340 1.095583 1.767398 12 H 5.872523 2.809396 2.186705 1.095682 1.767610 13 H 4.762623 2.165809 1.096901 2.164272 2.492262 14 H 4.998497 2.158728 1.097614 2.164883 2.490463 15 H 3.648771 1.106018 2.202939 2.768205 3.780581 16 H 3.303527 1.113455 2.192223 2.787103 3.792488 17 H 3.710203 2.805121 2.823254 4.334210 4.768524 18 H 3.281833 2.808797 2.949358 4.400817 4.885304 19 H 2.554335 3.495483 4.095445 5.603553 6.205311 11 12 13 14 15 11 H 0.000000 12 H 1.774570 0.000000 13 H 3.084473 2.526678 0.000000 14 H 2.528808 3.085378 1.762284 0.000000 15 H 2.583879 3.109259 3.100765 2.582511 0.000000 16 H 3.142944 2.609127 2.547379 3.092427 1.708837 17 H 4.763073 4.963572 2.803102 2.433490 3.467708 18 H 5.096551 4.676299 2.431600 3.161561 3.806991 19 H 6.043654 5.987554 3.949403 4.034976 4.161747 16 17 18 19 16 H 0.000000 17 H 3.683085 0.000000 18 H 3.197336 1.730624 0.000000 19 H 4.033010 1.804854 1.798474 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403503 1.392876 0.022510 2 6 0 1.101276 -0.042513 0.009099 3 6 0 2.208254 -1.008929 -0.027902 4 1 0 1.898355 -2.052497 0.045392 5 1 0 2.755436 -0.851868 -0.974746 6 1 0 2.947363 -0.762245 0.749747 7 6 0 -0.282769 -0.529075 0.044699 8 6 0 -1.454541 0.450330 -0.072481 9 6 0 -2.803499 -0.273537 0.015378 10 1 0 -3.623220 0.443269 -0.080338 11 1 0 -2.913447 -1.014208 -0.784384 12 1 0 -2.920756 -0.787914 0.975683 13 1 0 -1.389577 1.205663 0.720263 14 1 0 -1.384952 0.985571 -1.028217 15 1 0 -0.354395 -1.357363 -0.684741 16 1 0 -0.329722 -1.093397 1.003404 17 1 0 0.863909 1.887199 -0.801148 18 1 0 0.949904 1.835700 0.926570 19 1 0 2.467760 1.627169 -0.015309 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9614438 1.7578311 1.4670526 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.8260244022 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 116 RedAO= T EigKep= 3.03D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611650/Gau-3498.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000881 0.000105 0.000006 Ang= 0.10 deg. 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. 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) = -236.186746827 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000253117 0.000577132 0.000205651 2 6 0.000128018 -0.000132670 -0.000143627 3 6 0.000094290 0.000399206 -0.000125806 4 1 -0.000037751 -0.000086756 0.000013188 5 1 -0.000065879 -0.000162807 0.000061181 6 1 -0.000046060 -0.000110614 0.000055781 7 6 0.000061626 -0.000004795 0.000055280 8 6 -0.000038704 -0.000029347 -0.000022182 9 6 0.000040109 0.000042876 0.000014804 10 1 0.000004140 -0.000013581 -0.000004718 11 1 -0.000014575 -0.000013451 0.000011508 12 1 -0.000000473 -0.000010643 -0.000000017 13 1 0.000006006 -0.000003933 0.000007289 14 1 0.000001696 0.000003091 -0.000016194 15 1 -0.000032959 -0.000040546 0.000019228 16 1 -0.000029898 -0.000010644 -0.000044413 17 1 0.000011552 -0.000149796 0.000055514 18 1 0.000181063 -0.000200095 -0.000093808 19 1 -0.000009084 -0.000052623 -0.000048659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577132 RMS 0.000123724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281396 RMS 0.000065130 Search for a local minimum. Step number 14 out of a maximum of 97 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 10 11 12 13 14 DE= -4.74D-06 DEPred=-3.45D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 8.3103D-01 1.3598D-01 Trust test= 1.37D+00 RLast= 4.53D-02 DXMaxT set to 4.94D-01 ITU= 1 1 1 1 -1 1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00054 0.00306 0.00324 0.00468 0.00935 Eigenvalues --- 0.01737 0.02978 0.03623 0.04833 0.05028 Eigenvalues --- 0.05406 0.05557 0.05762 0.06608 0.07392 Eigenvalues --- 0.07998 0.08193 0.11079 0.12033 0.13633 Eigenvalues --- 0.15402 0.15756 0.15998 0.16001 0.16003 Eigenvalues --- 0.16029 0.16073 0.16363 0.16727 0.22049 Eigenvalues --- 0.22738 0.26420 0.26996 0.29079 0.29406 Eigenvalues --- 0.29988 0.31785 0.32489 0.32864 0.32955 Eigenvalues --- 0.33104 0.33358 0.33777 0.34151 0.34187 Eigenvalues --- 0.34357 0.34412 0.34463 0.35396 0.37397 Eigenvalues --- 0.39365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-6.75878150D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.74753 -2.00000 0.12476 0.14420 0.08113 RFO-DIIS coefs: -0.09761 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00971358 RMS(Int)= 0.00008089 Iteration 2 RMS(Cart)= 0.00008777 RMS(Int)= 0.00000617 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77208 -0.00011 0.00027 -0.00002 0.00025 2.77234 R2 2.08207 0.00008 0.00097 0.00044 0.00141 2.08348 R3 2.08656 -0.00023 -0.00140 -0.00068 -0.00208 2.08448 R4 2.06055 0.00001 -0.00005 0.00003 -0.00002 2.06053 R5 2.77779 -0.00005 -0.00045 0.00020 -0.00026 2.77753 R6 2.77319 0.00001 0.00032 -0.00064 -0.00032 2.77287 R7 2.06183 0.00001 0.00003 0.00005 0.00008 2.06191 R8 2.08778 0.00009 0.00051 0.00004 0.00055 2.08832 R9 2.08031 -0.00012 -0.00042 -0.00025 -0.00067 2.07964 R10 2.89444 0.00000 0.00088 -0.00036 0.00051 2.89495 R11 2.09007 0.00004 -0.00031 -0.00013 -0.00044 2.08963 R12 2.10412 -0.00004 0.00023 0.00018 0.00041 2.10453 R13 2.89775 -0.00001 -0.00014 -0.00001 -0.00015 2.89760 R14 2.07284 -0.00001 -0.00016 0.00000 -0.00016 2.07268 R15 2.07419 0.00001 0.00002 0.00006 0.00008 2.07427 R16 2.06570 -0.00000 0.00006 -0.00006 -0.00000 2.06570 R17 2.07035 0.00002 -0.00000 0.00002 0.00002 2.07037 R18 2.07054 -0.00001 -0.00006 0.00007 0.00001 2.07055 A1 1.90845 -0.00020 -0.00492 -0.00228 -0.00719 1.90126 A2 1.89154 0.00028 0.00465 0.00313 0.00777 1.89931 A3 1.99437 0.00002 0.00029 -0.00054 -0.00026 1.99411 A4 1.80387 0.00003 -0.00008 0.00071 0.00065 1.80452 A5 1.93443 -0.00002 -0.00225 -0.00152 -0.00376 1.93067 A6 1.92110 -0.00011 0.00235 0.00072 0.00304 1.92415 A7 2.08104 0.00013 -0.00024 0.00049 0.00025 2.08129 A8 2.11591 -0.00004 -0.00024 -0.00017 -0.00041 2.11550 A9 2.08618 -0.00009 0.00052 -0.00032 0.00019 2.08638 A10 1.99680 -0.00006 -0.00044 0.00004 -0.00040 1.99640 A11 1.87663 -0.00009 -0.00141 -0.00058 -0.00199 1.87464 A12 1.91825 0.00012 0.00127 0.00073 0.00200 1.92025 A13 1.91157 -0.00004 -0.00129 -0.00057 -0.00186 1.90971 A14 1.93646 0.00003 0.00105 0.00019 0.00124 1.93770 A15 1.81422 0.00006 0.00082 0.00017 0.00098 1.81520 A16 2.10325 0.00001 0.00061 -0.00077 -0.00016 2.10309 A17 1.86855 0.00002 0.00168 0.00087 0.00254 1.87110 A18 1.80154 0.00001 -0.00120 -0.00102 -0.00221 1.79933 A19 1.95937 -0.00004 -0.00069 0.00067 -0.00003 1.95934 A20 1.93659 -0.00002 -0.00104 -0.00019 -0.00122 1.93537 A21 1.75745 0.00002 0.00061 0.00054 0.00115 1.75860 A22 1.94632 -0.00005 0.00036 -0.00067 -0.00030 1.94602 A23 1.91742 0.00001 0.00032 0.00017 0.00049 1.91790 A24 1.90702 0.00002 -0.00034 -0.00030 -0.00064 1.90638 A25 1.91320 0.00002 -0.00034 0.00033 -0.00001 1.91320 A26 1.91331 0.00002 -0.00003 0.00049 0.00045 1.91377 A27 1.86476 -0.00001 0.00001 0.00001 0.00003 1.86478 A28 1.92316 -0.00001 0.00027 -0.00053 -0.00026 1.92290 A29 1.94507 0.00002 0.00001 0.00025 0.00026 1.94533 A30 1.94547 0.00001 -0.00022 0.00027 0.00005 1.94553 A31 1.87983 -0.00001 -0.00017 0.00008 -0.00009 1.87974 A32 1.88004 0.00001 0.00010 -0.00008 0.00002 1.88006 A33 1.88775 -0.00001 0.00001 -0.00000 0.00001 1.88776 D1 2.19795 -0.00009 -0.02110 -0.00796 -0.02906 2.16889 D2 -0.95383 -0.00006 -0.01711 -0.00780 -0.02492 -0.97875 D3 -2.13049 -0.00001 -0.02127 -0.00666 -0.02795 -2.15844 D4 1.00091 0.00002 -0.01729 -0.00650 -0.02381 0.97710 D5 0.01845 0.00007 -0.01454 -0.00373 -0.01825 0.00020 D6 -3.13333 0.00010 -0.01055 -0.00357 -0.01411 3.13574 D7 3.05988 0.00007 0.00151 -0.00129 0.00021 3.06010 D8 -1.09607 -0.00010 -0.00145 -0.00243 -0.00388 -1.09995 D9 0.86794 -0.00002 -0.00061 -0.00218 -0.00278 0.86516 D10 -0.07170 0.00004 -0.00241 -0.00145 -0.00386 -0.07555 D11 2.05553 -0.00012 -0.00536 -0.00258 -0.00795 2.04759 D12 -2.26364 -0.00004 -0.00452 -0.00233 -0.00685 -2.27049 D13 0.12872 0.00000 0.00420 0.00366 0.00786 0.13658 D14 2.39507 -0.00003 0.00544 0.00485 0.01028 2.40535 D15 -2.04238 0.00001 0.00619 0.00533 0.01153 -2.03085 D16 -3.02309 0.00003 0.00819 0.00382 0.01201 -3.01108 D17 -0.75675 0.00000 0.00943 0.00501 0.01444 -0.74231 D18 1.08899 0.00004 0.01019 0.00549 0.01569 1.10468 D19 -3.12296 -0.00000 0.00153 -0.00039 0.00114 -3.12182 D20 -0.99813 -0.00001 0.00157 -0.00031 0.00126 -0.99686 D21 1.04233 -0.00000 0.00157 -0.00037 0.00120 1.04353 D22 0.93441 -0.00000 -0.00085 -0.00167 -0.00252 0.93189 D23 3.05925 -0.00001 -0.00082 -0.00158 -0.00240 3.05685 D24 -1.18348 -0.00001 -0.00082 -0.00164 -0.00246 -1.18594 D25 -1.01705 0.00000 -0.00059 -0.00260 -0.00319 -1.02024 D26 1.10779 -0.00000 -0.00055 -0.00252 -0.00307 1.10472 D27 -3.13494 0.00000 -0.00055 -0.00258 -0.00313 -3.13808 D28 -3.13198 0.00000 0.00124 0.00015 0.00138 -3.13060 D29 -1.04613 -0.00001 0.00121 0.00006 0.00127 -1.04486 D30 1.06484 -0.00000 0.00107 0.00042 0.00149 1.06633 D31 1.02394 0.00001 0.00082 0.00015 0.00097 1.02491 D32 3.10978 0.00000 0.00079 0.00006 0.00086 3.11064 D33 -1.06243 0.00001 0.00066 0.00042 0.00108 -1.06135 D34 -1.01774 0.00000 0.00102 -0.00034 0.00068 -1.01706 D35 1.06811 -0.00001 0.00099 -0.00042 0.00057 1.06867 D36 -3.10411 -0.00000 0.00086 -0.00007 0.00079 -3.10332 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.044401 0.001800 NO RMS Displacement 0.009713 0.001200 NO Predicted change in Energy=-2.902917D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008371 0.089304 0.032099 2 6 0 0.028703 -0.009657 1.495673 3 6 0 1.318388 -0.137591 2.188981 4 1 0 1.247802 -0.124539 3.277734 5 1 0 1.776702 -1.088482 1.861895 6 1 0 2.017488 0.632524 1.829432 7 6 0 -1.212631 0.024401 2.277352 8 6 0 -2.574194 -0.014918 1.576320 9 6 0 -3.727471 0.058822 2.584120 10 1 0 -4.687196 0.017956 2.062421 11 1 0 -3.696473 -0.777956 3.290634 12 1 0 -3.699405 0.991675 3.158164 13 1 0 -2.652227 0.817045 0.865859 14 1 0 -2.653288 -0.940706 0.991931 15 1 0 -1.124510 -0.746797 3.064908 16 1 0 -1.104280 0.952970 2.882565 17 1 0 -0.636914 -0.708384 -0.371477 18 1 0 -0.519400 1.014463 -0.254751 19 1 0 0.994218 0.057703 -0.432709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467057 0.000000 3 C 2.533725 1.469806 0.000000 4 H 3.480814 2.162208 1.091117 0.000000 5 H 2.803985 2.086501 1.105093 1.792630 0.000000 6 H 2.749918 2.116379 1.100497 1.806416 1.738072 7 C 2.556603 1.467341 2.537736 2.660202 3.216710 8 C 3.010835 2.604152 3.942410 4.185030 4.490478 9 C 4.524407 3.911297 5.065116 5.026734 5.668671 10 H 5.116214 4.749912 6.008930 6.059826 6.560975 11 H 5.009597 4.205842 5.174219 4.987281 5.665101 12 H 4.932967 4.203014 5.233813 5.072976 5.999593 13 H 2.881587 2.875324 4.292757 4.681233 4.923265 14 H 3.011085 2.883346 4.225178 4.594511 4.517022 15 H 3.343713 2.082252 2.665733 2.461781 3.159276 16 H 3.179476 2.033168 2.745852 2.617150 3.675508 17 H 1.102531 2.101789 3.271843 4.148467 3.310283 18 H 1.103061 2.100767 3.267494 4.110812 3.764924 19 H 1.090384 2.157641 2.648865 3.723561 2.681648 6 7 8 9 10 6 H 0.000000 7 C 3.317245 0.000000 8 C 4.644006 1.531942 0.000000 9 C 5.822649 2.533715 1.533344 0.000000 10 H 6.736822 3.481212 2.168444 1.093120 0.000000 11 H 6.064150 2.799999 2.186460 1.095591 1.767347 12 H 5.880254 2.809892 2.186677 1.095687 1.767630 13 H 4.771662 2.166341 1.096817 2.164133 2.492268 14 H 4.999262 2.158526 1.097657 2.165176 2.490333 15 H 3.647065 1.105783 2.202981 2.766872 3.779227 16 H 3.310168 1.113671 2.191741 2.787418 3.792647 17 H 3.699715 2.807974 2.833349 4.344617 4.780817 18 H 3.305374 2.805768 2.938474 4.389095 4.871636 19 H 2.548488 3.495099 4.095734 5.603178 6.205297 11 12 13 14 15 11 H 0.000000 12 H 1.774584 0.000000 13 H 3.084479 2.526210 0.000000 14 H 2.529577 3.085615 1.762267 0.000000 15 H 2.582037 3.108225 3.100860 2.583021 0.000000 16 H 3.143579 2.610005 2.545921 3.091914 1.709639 17 H 4.772505 4.972667 2.814147 2.445122 3.471018 18 H 5.086877 4.664862 2.417373 3.151251 3.806354 19 H 6.046833 5.983040 3.944545 4.041128 4.167680 16 17 18 19 16 H 0.000000 17 H 3.683384 0.000000 18 H 3.191961 1.730791 0.000000 19 H 4.024455 1.803117 1.799471 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403236 1.392912 0.025406 2 6 0 1.101335 -0.042687 0.012529 3 6 0 2.208054 -1.008941 -0.030581 4 1 0 1.898116 -2.052496 0.043374 5 1 0 2.746842 -0.852287 -0.982630 6 1 0 2.953367 -0.762857 0.740810 7 6 0 -0.282594 -0.528967 0.049458 8 6 0 -1.454243 0.449828 -0.077215 9 6 0 -2.803153 -0.273354 0.015480 10 1 0 -3.622645 0.442555 -0.088534 11 1 0 -2.911996 -1.021758 -0.777216 12 1 0 -2.921976 -0.778346 0.980568 13 1 0 -1.390287 1.212088 0.708835 14 1 0 -1.383029 0.976546 -1.037605 15 1 0 -0.355019 -1.364584 -0.671134 16 1 0 -0.329946 -1.082199 1.014836 17 1 0 0.879773 1.876134 -0.816055 18 1 0 0.933067 1.847507 0.913679 19 1 0 2.467917 1.626961 0.000611 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9597932 1.7581339 1.4674279 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.8341635606 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 116 RedAO= T EigKep= 3.03D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611650/Gau-3498.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001278 0.000113 0.000013 Ang= 0.15 deg. 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. 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) = -236.186752353 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065604 -0.000025354 0.000206016 2 6 0.000099399 -0.000032067 -0.000219136 3 6 0.000036516 0.000198501 -0.000007431 4 1 -0.000020358 -0.000038804 0.000006252 5 1 -0.000031691 -0.000074779 0.000042007 6 1 0.000007313 -0.000058800 0.000012192 7 6 -0.000068842 -0.000075147 0.000044590 8 6 0.000055655 -0.000039630 0.000023282 9 6 -0.000018135 0.000030475 -0.000001104 10 1 -0.000012760 -0.000008424 0.000007492 11 1 -0.000001543 -0.000012001 -0.000001085 12 1 0.000007012 -0.000015355 -0.000005438 13 1 -0.000006186 0.000018673 -0.000005080 14 1 -0.000014864 0.000021379 -0.000003368 15 1 -0.000000201 0.000024402 0.000024120 16 1 0.000005448 0.000012757 -0.000033127 17 1 -0.000000800 0.000001366 -0.000002064 18 1 0.000018545 0.000035181 -0.000051271 19 1 0.000011096 0.000037626 -0.000036847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219136 RMS 0.000057942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114027 RMS 0.000031367 Search for a local minimum. Step number 15 out of a maximum of 97 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 11 12 13 14 15 DE= -5.53D-06 DEPred=-2.90D-06 R= 1.90D+00 TightC=F SS= 1.41D+00 RLast= 6.80D-02 DXNew= 8.3103D-01 2.0409D-01 Trust test= 1.90D+00 RLast= 6.80D-02 DXMaxT set to 4.94D-01 ITU= 1 1 1 1 1 -1 1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00054 0.00258 0.00323 0.00411 0.00801 Eigenvalues --- 0.01754 0.02954 0.03627 0.04845 0.05060 Eigenvalues --- 0.05408 0.05574 0.05613 0.06604 0.07510 Eigenvalues --- 0.07859 0.08193 0.11087 0.12050 0.13603 Eigenvalues --- 0.15168 0.15680 0.15999 0.16001 0.16003 Eigenvalues --- 0.16039 0.16133 0.16159 0.16385 0.21994 Eigenvalues --- 0.22743 0.25187 0.26937 0.29115 0.29657 Eigenvalues --- 0.29957 0.31840 0.32491 0.32711 0.33003 Eigenvalues --- 0.33244 0.33377 0.33828 0.34151 0.34167 Eigenvalues --- 0.34357 0.34440 0.34467 0.35499 0.37323 Eigenvalues --- 0.39403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.31243824D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.06471 -1.44276 0.11926 0.49591 -0.24606 RFO-DIIS coefs: 0.00894 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00533363 RMS(Int)= 0.00002582 Iteration 2 RMS(Cart)= 0.00002523 RMS(Int)= 0.00000729 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77234 -0.00011 -0.00063 0.00005 -0.00058 2.77176 R2 2.08348 0.00000 0.00064 -0.00012 0.00052 2.08400 R3 2.08448 0.00003 -0.00090 0.00036 -0.00055 2.08393 R4 2.06053 0.00002 0.00015 -0.00010 0.00005 2.06058 R5 2.77753 0.00001 -0.00014 0.00007 -0.00008 2.77745 R6 2.77287 0.00007 0.00039 -0.00009 0.00030 2.77318 R7 2.06191 0.00001 0.00010 -0.00002 0.00008 2.06199 R8 2.08832 0.00004 0.00070 -0.00014 0.00056 2.08888 R9 2.07964 -0.00004 -0.00085 0.00022 -0.00063 2.07901 R10 2.89495 -0.00002 0.00017 -0.00012 0.00005 2.89500 R11 2.08963 0.00000 0.00014 -0.00015 -0.00001 2.08961 R12 2.10453 -0.00001 -0.00024 0.00014 -0.00010 2.10443 R13 2.89760 0.00002 -0.00008 0.00016 0.00008 2.89768 R14 2.07268 0.00002 0.00004 -0.00001 0.00002 2.07271 R15 2.07427 -0.00002 -0.00002 -0.00000 -0.00002 2.07425 R16 2.06570 0.00001 -0.00001 0.00004 0.00003 2.06573 R17 2.07037 0.00001 0.00012 -0.00009 0.00004 2.07040 R18 2.07055 -0.00002 -0.00008 0.00002 -0.00005 2.07049 A1 1.90126 -0.00000 -0.00352 0.00118 -0.00233 1.89893 A2 1.89931 0.00005 0.00450 -0.00187 0.00263 1.90195 A3 1.99411 0.00003 0.00020 0.00019 0.00043 1.99453 A4 1.80452 -0.00001 0.00031 -0.00038 -0.00007 1.80445 A5 1.93067 -0.00001 -0.00165 0.00048 -0.00113 1.92954 A6 1.92415 -0.00006 0.00012 0.00031 0.00045 1.92460 A7 2.08129 0.00011 0.00118 -0.00034 0.00084 2.08213 A8 2.11550 -0.00000 -0.00021 0.00005 -0.00016 2.11534 A9 2.08638 -0.00011 -0.00095 0.00029 -0.00066 2.08571 A10 1.99640 -0.00004 -0.00084 0.00020 -0.00065 1.99576 A11 1.87464 -0.00004 -0.00259 0.00040 -0.00219 1.87245 A12 1.92025 0.00008 0.00322 -0.00058 0.00263 1.92288 A13 1.90971 -0.00003 -0.00263 0.00056 -0.00208 1.90763 A14 1.93770 0.00001 0.00157 -0.00017 0.00139 1.93910 A15 1.81520 0.00001 0.00126 -0.00044 0.00082 1.81603 A16 2.10309 0.00004 0.00062 -0.00052 0.00011 2.10320 A17 1.87110 -0.00001 0.00013 0.00039 0.00051 1.87161 A18 1.79933 -0.00002 0.00016 -0.00070 -0.00053 1.79880 A19 1.95934 -0.00001 -0.00079 0.00076 -0.00003 1.95931 A20 1.93537 -0.00001 -0.00064 0.00020 -0.00042 1.93495 A21 1.75860 0.00000 0.00058 -0.00020 0.00038 1.75898 A22 1.94602 -0.00000 -0.00049 0.00034 -0.00016 1.94586 A23 1.91790 -0.00000 0.00012 -0.00008 0.00004 1.91794 A24 1.90638 0.00002 0.00030 -0.00003 0.00027 1.90665 A25 1.91320 0.00000 -0.00004 0.00001 -0.00003 1.91316 A26 1.91377 -0.00001 0.00012 -0.00015 -0.00003 1.91374 A27 1.86478 -0.00000 0.00002 -0.00010 -0.00009 1.86470 A28 1.92290 0.00002 -0.00018 0.00033 0.00015 1.92305 A29 1.94533 -0.00001 0.00010 -0.00017 -0.00007 1.94525 A30 1.94553 -0.00001 0.00017 -0.00018 -0.00001 1.94552 A31 1.87974 -0.00001 -0.00032 0.00019 -0.00013 1.87961 A32 1.88006 -0.00000 0.00023 -0.00016 0.00007 1.88013 A33 1.88776 0.00000 -0.00000 -0.00001 -0.00001 1.88775 D1 2.16889 -0.00000 -0.01211 0.00127 -0.01085 2.15804 D2 -0.97875 0.00000 -0.00897 0.00081 -0.00818 -0.98693 D3 -2.15844 0.00001 -0.01127 0.00048 -0.01078 -2.16923 D4 0.97710 0.00001 -0.00814 0.00001 -0.00811 0.96899 D5 0.00020 -0.00001 -0.00745 -0.00041 -0.00786 -0.00766 D6 3.13574 -0.00001 -0.00432 -0.00088 -0.00519 3.13055 D7 3.06010 0.00002 -0.00392 -0.00179 -0.00570 3.05439 D8 -1.09995 -0.00006 -0.00971 -0.00065 -0.01035 -1.11030 D9 0.86516 -0.00003 -0.00800 -0.00124 -0.00924 0.85591 D10 -0.07555 0.00002 -0.00700 -0.00133 -0.00833 -0.08388 D11 2.04759 -0.00007 -0.01280 -0.00018 -0.01297 2.03462 D12 -2.27049 -0.00003 -0.01109 -0.00078 -0.01187 -2.28236 D13 0.13658 0.00000 0.00163 0.00036 0.00199 0.13857 D14 2.40535 0.00002 0.00117 0.00141 0.00258 2.40792 D15 -2.03085 0.00001 0.00189 0.00105 0.00295 -2.02789 D16 -3.01108 0.00001 0.00479 -0.00011 0.00467 -3.00641 D17 -0.74231 0.00002 0.00433 0.00093 0.00525 -0.73705 D18 1.10468 0.00001 0.00505 0.00057 0.00563 1.11031 D19 -3.12182 0.00000 -0.00248 0.00023 -0.00225 -3.12407 D20 -0.99686 0.00000 -0.00278 0.00040 -0.00237 -0.99923 D21 1.04353 0.00001 -0.00251 0.00022 -0.00229 1.04124 D22 0.93189 -0.00002 -0.00244 -0.00067 -0.00310 0.92879 D23 3.05685 -0.00002 -0.00273 -0.00049 -0.00322 3.05363 D24 -1.18594 -0.00001 -0.00247 -0.00068 -0.00315 -1.18909 D25 -1.02024 -0.00001 -0.00231 -0.00098 -0.00329 -1.02353 D26 1.10472 -0.00001 -0.00261 -0.00080 -0.00341 1.10130 D27 -3.13808 -0.00001 -0.00235 -0.00099 -0.00334 -3.14142 D28 -3.13060 -0.00000 0.00022 -0.00058 -0.00036 -3.13095 D29 -1.04486 -0.00001 -0.00023 -0.00024 -0.00047 -1.04533 D30 1.06633 -0.00001 -0.00005 -0.00049 -0.00054 1.06579 D31 1.02491 0.00000 0.00043 -0.00071 -0.00028 1.02463 D32 3.11064 -0.00000 -0.00003 -0.00036 -0.00039 3.11025 D33 -1.06135 -0.00001 0.00015 -0.00061 -0.00046 -1.06181 D34 -1.01706 0.00001 0.00036 -0.00050 -0.00014 -1.01720 D35 1.06867 0.00001 -0.00010 -0.00015 -0.00025 1.06842 D36 -3.10332 0.00000 0.00008 -0.00040 -0.00032 -3.10364 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.019655 0.001800 NO RMS Displacement 0.005334 0.001200 NO Predicted change in Energy=-8.284809D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008642 0.092767 0.031964 2 6 0 0.029171 -0.006817 1.495187 3 6 0 1.318091 -0.138800 2.189072 4 1 0 1.246898 -0.120201 3.277746 5 1 0 1.766995 -1.096760 1.868629 6 1 0 2.024496 0.622123 1.825268 7 6 0 -1.212295 0.027223 2.276956 8 6 0 -2.573954 -0.014078 1.576162 9 6 0 -3.727029 0.056815 2.584457 10 1 0 -4.686961 0.014960 2.063181 11 1 0 -3.694458 -0.780726 3.290025 12 1 0 -3.700138 0.989029 3.159540 13 1 0 -2.653747 0.818333 0.866402 14 1 0 -2.651720 -0.939467 0.990987 15 1 0 -1.123787 -0.742353 3.066045 16 1 0 -1.104615 0.957244 2.879960 17 1 0 -0.630771 -0.710811 -0.370018 18 1 0 -0.525687 1.013045 -0.257317 19 1 0 0.994551 0.066309 -0.433095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466752 0.000000 3 C 2.534048 1.469765 0.000000 4 H 3.480480 2.161766 1.091158 0.000000 5 H 2.807155 2.085057 1.105389 1.791586 0.000000 6 H 2.749514 2.117980 1.100167 1.807041 1.738604 7 C 2.556360 1.467502 2.537350 2.659126 3.210334 8 C 3.010941 2.604394 3.941983 4.183965 4.483478 9 C 4.524573 3.911470 5.064369 5.025131 5.659280 10 H 5.116697 4.750263 6.008340 6.058393 6.551895 11 H 5.009082 4.205448 5.172022 4.985323 5.652231 12 H 4.933566 4.203514 5.234160 5.071246 5.992205 13 H 2.882890 2.876508 4.294306 4.680861 4.920874 14 H 3.010442 2.882921 4.223254 4.593439 4.507775 15 H 3.344468 2.082767 2.663855 2.460089 3.148973 16 H 3.177695 2.032850 2.747388 2.617009 3.672583 17 H 1.102803 2.100029 3.267140 4.144954 3.302995 18 H 1.102770 2.102203 3.272779 4.113755 3.771911 19 H 1.090411 2.157679 2.650001 3.724085 2.692086 6 7 8 9 10 6 H 0.000000 7 C 3.321859 0.000000 8 C 4.648930 1.531970 0.000000 9 C 5.828892 2.533637 1.533385 0.000000 10 H 6.743064 3.481257 2.168601 1.093137 0.000000 11 H 6.067943 2.800039 2.186459 1.095610 1.767293 12 H 5.889511 2.809517 2.186687 1.095659 1.767663 13 H 4.779528 2.166403 1.096829 2.164153 2.492318 14 H 5.000158 2.158737 1.097644 2.165182 2.490529 15 H 3.648700 1.105777 2.202979 2.765405 3.778289 16 H 3.319039 1.113619 2.191417 2.788396 3.793182 17 H 3.694108 2.808796 2.837079 4.347987 4.785382 18 H 3.315632 2.804606 2.934624 4.386188 4.867965 19 H 2.543603 3.495150 4.096071 5.603484 6.205933 11 12 13 14 15 11 H 0.000000 12 H 1.774568 0.000000 13 H 3.084480 2.526372 0.000000 14 H 2.529442 3.085595 1.762211 0.000000 15 H 2.580695 3.105481 3.100798 2.584434 0.000000 16 H 3.145787 2.610731 2.544312 3.091805 1.709861 17 H 4.773571 4.976772 2.821250 2.447214 3.471396 18 H 5.083538 4.663971 2.414394 3.144929 3.805769 19 H 6.046974 5.983188 3.945163 4.041644 4.169564 16 17 18 19 16 H 0.000000 17 H 3.683652 0.000000 18 H 3.190733 1.730729 0.000000 19 H 4.022013 1.802655 1.799536 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403539 1.392941 0.025659 2 6 0 1.101691 -0.042372 0.014413 3 6 0 2.207453 -1.009525 -0.031575 4 1 0 1.896686 -2.052342 0.049561 5 1 0 2.735494 -0.859266 -0.990991 6 1 0 2.961275 -0.760454 0.730056 7 6 0 -0.282454 -0.528436 0.052458 8 6 0 -1.454090 0.450009 -0.077336 9 6 0 -2.802943 -0.273533 0.014038 10 1 0 -3.622627 0.441915 -0.091798 11 1 0 -2.910370 -1.022596 -0.778253 12 1 0 -2.922934 -0.777834 0.979310 13 1 0 -1.391671 1.213186 0.707966 14 1 0 -1.381606 0.975756 -1.038147 15 1 0 -0.355210 -1.366606 -0.665121 16 1 0 -0.329812 -1.077801 1.019981 17 1 0 0.885404 1.871737 -0.821965 18 1 0 0.927936 1.852444 0.908134 19 1 0 2.468261 1.627353 0.005324 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9571806 1.7584269 1.4675825 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.8376266821 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 116 RedAO= T EigKep= 3.03D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611650/Gau-3498.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000500 -0.000019 0.000060 Ang= 0.06 deg. 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) = -236.186754384 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016355 -0.000142960 -0.000009969 2 6 -0.000004528 -0.000016619 -0.000014083 3 6 0.000011170 0.000049775 0.000021553 4 1 0.000009954 0.000000084 0.000006897 5 1 -0.000019672 -0.000013782 0.000010601 6 1 0.000019194 -0.000017483 -0.000007075 7 6 -0.000041109 -0.000155805 0.000009350 8 6 0.000018294 -0.000006391 0.000010421 9 6 -0.000014027 0.000001015 -0.000002384 10 1 0.000004592 0.000000802 -0.000001291 11 1 0.000003405 -0.000001731 -0.000003763 12 1 0.000001442 0.000000461 0.000000087 13 1 -0.000002840 0.000010888 -0.000002508 14 1 0.000002820 0.000004765 0.000003098 15 1 0.000003453 0.000061388 0.000004699 16 1 0.000017587 0.000056605 -0.000012594 17 1 0.000000219 0.000052472 -0.000017083 18 1 -0.000042808 0.000090642 -0.000003418 19 1 0.000016499 0.000025876 0.000007460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155805 RMS 0.000036146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097506 RMS 0.000020701 Search for a local minimum. Step number 16 out of a maximum of 97 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 11 12 13 14 15 16 DE= -2.03D-06 DEPred=-8.28D-07 R= 2.45D+00 TightC=F SS= 1.41D+00 RLast= 3.57D-02 DXNew= 8.3103D-01 1.0722D-01 Trust test= 2.45D+00 RLast= 3.57D-02 DXMaxT set to 4.94D-01 ITU= 1 1 1 1 1 1 -1 1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00051 0.00193 0.00322 0.00348 0.00683 Eigenvalues --- 0.01817 0.02931 0.03620 0.04845 0.05077 Eigenvalues --- 0.05408 0.05559 0.05857 0.06611 0.07258 Eigenvalues --- 0.07944 0.08190 0.11144 0.12017 0.13622 Eigenvalues --- 0.15552 0.15831 0.15897 0.16001 0.16004 Eigenvalues --- 0.16013 0.16063 0.16154 0.16672 0.21933 Eigenvalues --- 0.22470 0.23728 0.26887 0.29101 0.29486 Eigenvalues --- 0.29980 0.31728 0.32498 0.32676 0.33024 Eigenvalues --- 0.33351 0.33497 0.33733 0.34140 0.34154 Eigenvalues --- 0.34353 0.34367 0.34468 0.35189 0.37359 Eigenvalues --- 0.40892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.07824934D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58316 1.30001 -1.07269 -0.08632 0.57741 RFO-DIIS coefs: -0.30157 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00223761 RMS(Int)= 0.00000640 Iteration 2 RMS(Cart)= 0.00000403 RMS(Int)= 0.00000517 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77176 0.00003 -0.00028 0.00014 -0.00014 2.77162 R2 2.08400 -0.00003 0.00035 -0.00009 0.00026 2.08426 R3 2.08393 0.00010 -0.00064 0.00032 -0.00032 2.08361 R4 2.06058 0.00001 0.00011 -0.00010 0.00001 2.06058 R5 2.77745 0.00003 -0.00012 0.00008 -0.00004 2.77741 R6 2.77318 0.00001 0.00029 -0.00023 0.00005 2.77323 R7 2.06199 0.00001 0.00004 -0.00001 0.00003 2.06202 R8 2.08888 0.00000 0.00035 -0.00014 0.00020 2.08909 R9 2.07901 0.00000 -0.00044 0.00021 -0.00023 2.07878 R10 2.89500 -0.00002 0.00019 -0.00015 0.00005 2.89505 R11 2.08961 -0.00004 0.00009 -0.00014 -0.00006 2.08956 R12 2.10443 0.00004 -0.00012 0.00015 0.00002 2.10446 R13 2.89768 -0.00000 -0.00011 0.00012 0.00001 2.89769 R14 2.07271 0.00001 0.00000 -0.00001 -0.00001 2.07270 R15 2.07425 -0.00001 -0.00000 0.00000 0.00000 2.07425 R16 2.06573 -0.00000 -0.00002 0.00002 0.00001 2.06574 R17 2.07040 -0.00000 0.00008 -0.00007 0.00001 2.07041 R18 2.07049 0.00000 -0.00005 0.00003 -0.00001 2.07048 A1 1.89893 0.00007 -0.00220 0.00095 -0.00124 1.89769 A2 1.90195 -0.00005 0.00291 -0.00155 0.00136 1.90331 A3 1.99453 -0.00002 0.00002 0.00006 0.00010 1.99463 A4 1.80445 -0.00001 0.00032 -0.00030 0.00002 1.80447 A5 1.92954 0.00001 -0.00104 0.00039 -0.00063 1.92891 A6 1.92460 0.00001 -0.00001 0.00039 0.00039 1.92499 A7 2.08213 0.00001 0.00055 -0.00029 0.00026 2.08239 A8 2.11534 0.00000 0.00000 -0.00008 -0.00008 2.11525 A9 2.08571 -0.00002 -0.00054 0.00037 -0.00017 2.08554 A10 1.99576 0.00001 -0.00050 0.00030 -0.00021 1.99554 A11 1.87245 -0.00003 -0.00114 0.00035 -0.00081 1.87164 A12 1.92288 0.00003 0.00154 -0.00062 0.00092 1.92381 A13 1.90763 -0.00001 -0.00128 0.00055 -0.00075 1.90688 A14 1.93910 -0.00001 0.00073 -0.00021 0.00050 1.93960 A15 1.81603 -0.00000 0.00070 -0.00039 0.00031 1.81634 A16 2.10320 -0.00000 0.00064 -0.00065 -0.00000 2.10320 A17 1.87161 0.00001 0.00004 0.00038 0.00042 1.87202 A18 1.79880 -0.00003 0.00015 -0.00056 -0.00041 1.79839 A19 1.95931 0.00001 -0.00067 0.00070 0.00003 1.95934 A20 1.93495 0.00001 -0.00047 0.00022 -0.00023 1.93472 A21 1.75898 -0.00000 0.00031 -0.00011 0.00021 1.75919 A22 1.94586 0.00001 -0.00030 0.00024 -0.00007 1.94580 A23 1.91794 -0.00000 0.00012 -0.00007 0.00005 1.91799 A24 1.90665 -0.00000 0.00015 -0.00013 0.00002 1.90667 A25 1.91316 -0.00000 -0.00008 0.00007 -0.00001 1.91315 A26 1.91374 -0.00000 0.00007 -0.00004 0.00003 1.91377 A27 1.86470 0.00000 0.00005 -0.00008 -0.00002 1.86468 A28 1.92305 -0.00000 -0.00017 0.00018 0.00001 1.92306 A29 1.94525 -0.00001 0.00009 -0.00009 -0.00000 1.94525 A30 1.94552 0.00000 0.00013 -0.00012 0.00001 1.94553 A31 1.87961 0.00000 -0.00021 0.00018 -0.00004 1.87958 A32 1.88013 0.00000 0.00016 -0.00014 0.00002 1.88015 A33 1.88775 0.00000 0.00000 -0.00000 -0.00000 1.88774 D1 2.15804 0.00003 -0.00673 0.00124 -0.00551 2.15253 D2 -0.98693 0.00002 -0.00508 0.00061 -0.00448 -0.99141 D3 -2.16923 0.00002 -0.00602 0.00059 -0.00542 -2.17465 D4 0.96899 0.00001 -0.00437 -0.00003 -0.00440 0.96459 D5 -0.00766 -0.00002 -0.00374 -0.00005 -0.00379 -0.01145 D6 3.13055 -0.00003 -0.00209 -0.00068 -0.00277 3.12779 D7 3.05439 -0.00001 -0.00040 -0.00135 -0.00175 3.05264 D8 -1.11030 -0.00003 -0.00322 -0.00021 -0.00342 -1.11371 D9 0.85591 -0.00003 -0.00223 -0.00079 -0.00302 0.85289 D10 -0.08388 0.00001 -0.00202 -0.00074 -0.00276 -0.08664 D11 2.03462 -0.00001 -0.00484 0.00040 -0.00443 2.03019 D12 -2.28236 -0.00002 -0.00385 -0.00018 -0.00403 -2.28639 D13 0.13857 0.00002 0.00104 0.00043 0.00147 0.14004 D14 2.40792 0.00004 0.00067 0.00127 0.00194 2.40987 D15 -2.02789 0.00003 0.00107 0.00106 0.00215 -2.02575 D16 -3.00641 0.00000 0.00270 -0.00019 0.00250 -3.00391 D17 -0.73705 0.00003 0.00233 0.00065 0.00297 -0.73408 D18 1.11031 0.00002 0.00274 0.00044 0.00317 1.11349 D19 -3.12407 0.00001 -0.00118 0.00064 -0.00054 -3.12461 D20 -0.99923 0.00002 -0.00140 0.00083 -0.00056 -0.99980 D21 1.04124 0.00002 -0.00118 0.00062 -0.00055 1.04068 D22 0.92879 -0.00001 -0.00115 -0.00005 -0.00120 0.92759 D23 3.05363 -0.00001 -0.00137 0.00014 -0.00122 3.05241 D24 -1.18909 -0.00001 -0.00114 -0.00007 -0.00121 -1.19030 D25 -1.02353 -0.00001 -0.00087 -0.00046 -0.00133 -1.02487 D26 1.10130 -0.00001 -0.00109 -0.00026 -0.00135 1.09995 D27 -3.14142 -0.00001 -0.00087 -0.00048 -0.00134 3.14043 D28 -3.13095 0.00000 0.00035 -0.00035 -0.00001 -3.13096 D29 -1.04533 -0.00000 0.00003 -0.00007 -0.00004 -1.04537 D30 1.06579 -0.00000 0.00018 -0.00022 -0.00004 1.06575 D31 1.02463 -0.00000 0.00045 -0.00047 -0.00002 1.02461 D32 3.11025 -0.00000 0.00013 -0.00019 -0.00006 3.11020 D33 -1.06181 -0.00000 0.00029 -0.00034 -0.00005 -1.06186 D34 -1.01720 0.00000 0.00039 -0.00040 -0.00001 -1.01721 D35 1.06842 -0.00000 0.00007 -0.00011 -0.00004 1.06838 D36 -3.10364 -0.00000 0.00022 -0.00026 -0.00004 -3.10368 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.008662 0.001800 NO RMS Displacement 0.002238 0.001200 NO Predicted change in Energy=-1.487065D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008718 0.094670 0.031994 2 6 0 0.029326 -0.005685 1.495092 3 6 0 1.317969 -0.139757 2.189042 4 1 0 1.246640 -0.119843 3.277700 5 1 0 1.763299 -1.100092 1.870359 6 1 0 2.027057 0.617970 1.824158 7 6 0 -1.212159 0.028349 2.276886 8 6 0 -2.573836 -0.014094 1.576144 9 6 0 -3.726859 0.056226 2.584548 10 1 0 -4.686826 0.013570 2.063395 11 1 0 -3.693642 -0.781147 3.290292 12 1 0 -3.700549 0.988574 3.159429 13 1 0 -2.654309 0.818079 0.866188 14 1 0 -2.650979 -0.939672 0.991184 15 1 0 -1.123491 -0.740145 3.066969 16 1 0 -1.104810 0.959327 2.878494 17 1 0 -0.627587 -0.711858 -0.369388 18 1 0 -0.528977 1.012470 -0.258271 19 1 0 0.994699 0.070892 -0.433063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466680 0.000000 3 C 2.534157 1.469743 0.000000 4 H 3.480384 2.161614 1.091173 0.000000 5 H 2.808130 2.084518 1.105496 1.791210 0.000000 6 H 2.749434 2.118527 1.100044 1.807265 1.738804 7 C 2.556262 1.467530 2.537228 2.658812 3.208114 8 C 3.010949 2.604437 3.941774 4.183600 4.480702 9 C 4.524549 3.911479 5.064101 5.024654 5.655879 10 H 5.116767 4.750309 6.008067 6.057916 6.548406 11 H 5.009095 4.205304 5.171110 4.984362 5.647667 12 H 4.933414 4.203634 5.234530 5.071218 5.989814 13 H 2.882865 2.876804 4.294925 4.681077 4.919654 14 H 3.010630 2.882758 4.222236 4.592571 4.503835 15 H 3.345129 2.083079 2.663072 2.459004 3.145632 16 H 3.176498 2.032564 2.748306 2.617879 3.672002 17 H 1.102941 2.099167 3.264668 4.143001 3.299020 18 H 1.102600 2.103003 3.275389 4.115584 3.774720 19 H 1.090414 2.157682 2.650342 3.724193 2.695868 6 7 8 9 10 6 H 0.000000 7 C 3.323422 0.000000 8 C 4.650724 1.531994 0.000000 9 C 5.831063 2.533604 1.533390 0.000000 10 H 6.745277 3.481251 2.168619 1.093141 0.000000 11 H 6.069059 2.800006 2.186467 1.095615 1.767276 12 H 5.892858 2.809449 2.186691 1.095652 1.767672 13 H 4.782566 2.166457 1.096826 2.164149 2.492321 14 H 5.000412 2.158772 1.097645 2.165211 2.490579 15 H 3.648974 1.105747 2.203000 2.764861 3.777910 16 H 3.322159 1.113632 2.191278 2.788751 3.793373 17 H 3.691507 2.809341 2.838989 4.349848 4.787704 18 H 3.320459 2.803970 2.932637 4.384344 4.865763 19 H 2.541673 3.495119 4.096167 5.603508 6.206071 11 12 13 14 15 11 H 0.000000 12 H 1.774567 0.000000 13 H 3.084480 2.526389 0.000000 14 H 2.529461 3.085615 1.762194 0.000000 15 H 2.580161 3.104552 3.100790 2.584940 0.000000 16 H 3.146566 2.611061 2.543672 3.091727 1.709993 17 H 4.774804 4.978667 2.823997 2.448912 3.472071 18 H 5.081778 4.662630 2.412309 3.142434 3.805565 19 H 6.047304 5.982767 3.944820 4.042362 4.170700 16 17 18 19 16 H 0.000000 17 H 3.683659 0.000000 18 H 3.189624 1.730716 0.000000 19 H 4.020406 1.802378 1.799641 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403592 1.392954 0.026009 2 6 0 1.101789 -0.042298 0.015222 3 6 0 2.207255 -1.009690 -0.032131 4 1 0 1.896284 -2.052287 0.051215 5 1 0 2.731399 -0.861352 -0.994103 6 1 0 2.964072 -0.759767 0.726067 7 6 0 -0.282401 -0.528278 0.053784 8 6 0 -1.454003 0.449995 -0.077876 9 6 0 -2.802848 -0.273554 0.013655 10 1 0 -3.622550 0.441682 -0.093510 11 1 0 -2.909792 -1.023581 -0.777796 12 1 0 -2.923311 -0.776703 0.979462 13 1 0 -1.392095 1.214154 0.706506 14 1 0 -1.381007 0.974571 -1.039290 15 1 0 -0.355346 -1.367979 -0.661938 16 1 0 -0.329742 -1.075331 1.022632 17 1 0 0.888371 1.869601 -0.824776 18 1 0 0.925073 1.854757 0.905487 19 1 0 2.468341 1.627455 0.008066 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9562779 1.7585480 1.4676718 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.8397373731 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 116 RedAO= T EigKep= 3.03D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611650/Gau-3498.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000269 0.000003 0.000019 Ang= 0.03 deg. 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) = -236.186754530 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053117 -0.000222659 -0.000067790 2 6 -0.000035968 -0.000000550 0.000037066 3 6 0.000000779 -0.000006166 0.000035146 4 1 0.000019607 0.000013768 0.000006480 5 1 -0.000013081 0.000008439 0.000001653 6 1 0.000026118 -0.000002072 -0.000014594 7 6 -0.000038033 -0.000182927 0.000001096 8 6 0.000010935 0.000001834 0.000010292 9 6 -0.000017113 -0.000007007 -0.000004697 10 1 0.000007120 0.000003194 -0.000002541 11 1 0.000005455 0.000001179 -0.000005411 12 1 0.000000845 0.000003825 0.000000797 13 1 -0.000003797 0.000010367 -0.000002512 14 1 0.000006496 0.000002162 0.000006865 15 1 0.000005909 0.000074990 -0.000001312 16 1 0.000022424 0.000070154 -0.000007757 17 1 0.000000011 0.000076456 -0.000024959 18 1 -0.000071665 0.000125413 0.000012956 19 1 0.000020842 0.000029600 0.000019221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222659 RMS 0.000049363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136137 RMS 0.000028952 Search for a local minimum. Step number 17 out of a maximum of 97 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 11 12 13 14 15 16 17 DE= -1.45D-07 DEPred=-1.49D-07 R= 9.76D-01 Trust test= 9.76D-01 RLast= 1.56D-02 DXMaxT set to 4.94D-01 ITU= 0 1 1 1 1 1 1 -1 1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00052 0.00183 0.00320 0.00334 0.00754 Eigenvalues --- 0.01767 0.02964 0.03617 0.04838 0.05044 Eigenvalues --- 0.05408 0.05549 0.05892 0.05973 0.07085 Eigenvalues --- 0.07902 0.08191 0.11113 0.12021 0.13609 Eigenvalues --- 0.15449 0.15700 0.15984 0.16001 0.16011 Eigenvalues --- 0.16028 0.16075 0.16166 0.16577 0.21977 Eigenvalues --- 0.22591 0.23630 0.26886 0.29062 0.29219 Eigenvalues --- 0.29993 0.31793 0.32495 0.32672 0.33002 Eigenvalues --- 0.33181 0.33391 0.33716 0.34147 0.34158 Eigenvalues --- 0.34353 0.34373 0.34470 0.35225 0.37395 Eigenvalues --- 0.40070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-9.43094359D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -1.20300 3.00000 -0.79700 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00199189 RMS(Int)= 0.00000382 Iteration 2 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77162 0.00006 -0.00016 0.00007 -0.00009 2.77154 R2 2.08426 -0.00005 -0.00016 -0.00004 -0.00020 2.08405 R3 2.08361 0.00014 0.00027 -0.00000 0.00027 2.08388 R4 2.06058 0.00001 0.00003 0.00000 0.00003 2.06061 R5 2.77741 0.00004 0.00003 0.00003 0.00006 2.77747 R6 2.77323 -0.00000 0.00012 -0.00002 0.00011 2.77334 R7 2.06202 0.00001 -0.00000 0.00003 0.00003 2.06204 R8 2.08909 -0.00001 -0.00000 0.00009 0.00009 2.08917 R9 2.07878 0.00002 0.00001 -0.00012 -0.00010 2.07868 R10 2.89505 -0.00001 -0.00006 -0.00008 -0.00014 2.89491 R11 2.08956 -0.00005 0.00011 -0.00012 -0.00001 2.08955 R12 2.10446 0.00006 -0.00013 0.00015 0.00002 2.10448 R13 2.89769 -0.00000 0.00004 -0.00002 0.00002 2.89771 R14 2.07270 0.00001 0.00004 -0.00001 0.00003 2.07273 R15 2.07425 -0.00001 -0.00002 0.00002 -0.00001 2.07424 R16 2.06574 -0.00001 0.00001 -0.00002 -0.00001 2.06572 R17 2.07041 -0.00000 0.00001 -0.00000 0.00000 2.07041 R18 2.07048 0.00000 -0.00002 0.00002 0.00000 2.07048 A1 1.89769 0.00010 0.00087 0.00014 0.00100 1.89869 A2 1.90331 -0.00009 -0.00090 0.00008 -0.00083 1.90248 A3 1.99463 -0.00003 0.00013 -0.00016 -0.00003 1.99460 A4 1.80447 -0.00001 -0.00010 0.00009 -0.00000 1.80446 A5 1.92891 0.00001 0.00048 -0.00003 0.00045 1.92936 A6 1.92499 0.00003 -0.00049 -0.00009 -0.00059 1.92440 A7 2.08239 -0.00002 0.00010 0.00007 0.00017 2.08256 A8 2.11525 0.00001 0.00005 0.00001 0.00006 2.11531 A9 2.08554 0.00001 -0.00015 -0.00008 -0.00023 2.08532 A10 1.99554 0.00003 -0.00005 -0.00001 -0.00006 1.99548 A11 1.87164 -0.00002 0.00003 -0.00061 -0.00059 1.87106 A12 1.92381 0.00001 0.00007 0.00058 0.00065 1.92445 A13 1.90688 -0.00000 -0.00001 -0.00042 -0.00043 1.90645 A14 1.93960 -0.00001 0.00000 0.00026 0.00027 1.93987 A15 1.81634 -0.00001 -0.00003 0.00016 0.00013 1.81647 A16 2.10320 -0.00001 0.00009 -0.00014 -0.00004 2.10316 A17 1.87202 0.00001 -0.00051 0.00049 -0.00001 1.87201 A18 1.79839 -0.00003 0.00048 -0.00058 -0.00010 1.79829 A19 1.95934 0.00001 -0.00009 0.00028 0.00019 1.95954 A20 1.93472 0.00001 0.00018 -0.00014 0.00004 1.93475 A21 1.75919 -0.00001 -0.00015 0.00004 -0.00012 1.75907 A22 1.94580 0.00002 0.00002 -0.00000 0.00002 1.94582 A23 1.91799 -0.00000 -0.00008 -0.00004 -0.00012 1.91788 A24 1.90667 -0.00001 0.00018 -0.00003 0.00014 1.90681 A25 1.91315 -0.00001 -0.00001 0.00001 0.00000 1.91316 A26 1.91377 -0.00000 -0.00009 0.00004 -0.00005 1.91372 A27 1.86468 0.00001 -0.00002 0.00002 -0.00000 1.86467 A28 1.92306 -0.00001 0.00009 -0.00009 -0.00001 1.92305 A29 1.94525 -0.00001 -0.00005 -0.00002 -0.00007 1.94518 A30 1.94553 0.00000 -0.00002 0.00004 0.00002 1.94555 A31 1.87958 0.00001 -0.00002 0.00005 0.00003 1.87961 A32 1.88015 0.00000 0.00001 -0.00000 0.00001 1.88015 A33 1.88774 0.00000 -0.00001 0.00003 0.00002 1.88776 D1 2.15253 0.00004 0.00348 0.00066 0.00414 2.15668 D2 -0.99141 0.00002 0.00335 0.00029 0.00364 -0.98778 D3 -2.17465 0.00003 0.00335 0.00088 0.00423 -2.17042 D4 0.96459 0.00001 0.00322 0.00051 0.00373 0.96832 D5 -0.01145 -0.00003 0.00209 0.00071 0.00280 -0.00865 D6 3.12779 -0.00005 0.00196 0.00033 0.00229 3.13008 D7 3.05264 -0.00002 -0.00069 -0.00267 -0.00336 3.04928 D8 -1.11371 -0.00001 -0.00072 -0.00365 -0.00437 -1.11809 D9 0.85289 -0.00003 -0.00070 -0.00350 -0.00421 0.84868 D10 -0.08664 -0.00000 -0.00056 -0.00230 -0.00287 -0.08951 D11 2.03019 0.00000 -0.00059 -0.00328 -0.00387 2.02632 D12 -2.28639 -0.00001 -0.00058 -0.00313 -0.00371 -2.29010 D13 0.14004 0.00002 -0.00166 0.00241 0.00075 0.14079 D14 2.40987 0.00005 -0.00223 0.00321 0.00098 2.41085 D15 -2.02575 0.00003 -0.00238 0.00319 0.00081 -2.02494 D16 -3.00391 0.00000 -0.00179 0.00203 0.00024 -3.00367 D17 -0.73408 0.00003 -0.00236 0.00283 0.00048 -0.73361 D18 1.11349 0.00002 -0.00251 0.00281 0.00031 1.11379 D19 -3.12461 0.00002 -0.00059 -0.00004 -0.00063 -3.12524 D20 -0.99980 0.00002 -0.00064 -0.00005 -0.00069 -1.00049 D21 1.04068 0.00002 -0.00061 -0.00007 -0.00067 1.04001 D22 0.92759 -0.00001 0.00018 -0.00096 -0.00078 0.92681 D23 3.05241 -0.00001 0.00013 -0.00097 -0.00084 3.05157 D24 -1.19030 -0.00001 0.00016 -0.00099 -0.00082 -1.19112 D25 -1.02487 -0.00002 0.00031 -0.00108 -0.00077 -1.02563 D26 1.09995 -0.00001 0.00026 -0.00109 -0.00083 1.09912 D27 3.14043 -0.00002 0.00029 -0.00111 -0.00082 3.13961 D28 -3.13096 0.00000 -0.00027 -0.00016 -0.00044 -3.13139 D29 -1.04537 0.00000 -0.00028 -0.00017 -0.00045 -1.04582 D30 1.06575 0.00000 -0.00034 -0.00012 -0.00046 1.06529 D31 1.02461 -0.00000 -0.00018 -0.00012 -0.00030 1.02431 D32 3.11020 -0.00000 -0.00019 -0.00013 -0.00032 3.10988 D33 -1.06186 -0.00000 -0.00025 -0.00008 -0.00033 -1.06219 D34 -1.01721 -0.00000 -0.00010 -0.00017 -0.00027 -1.01748 D35 1.06838 -0.00000 -0.00011 -0.00018 -0.00029 1.06809 D36 -3.10368 -0.00000 -0.00017 -0.00013 -0.00030 -3.10398 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.006767 0.001800 NO RMS Displacement 0.001992 0.001200 NO Predicted change in Energy=-4.685614D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008724 0.094845 0.031841 2 6 0 0.029317 -0.005628 1.494884 3 6 0 1.317888 -0.139406 2.189092 4 1 0 1.246636 -0.116262 3.277704 5 1 0 1.760935 -1.101881 1.873539 6 1 0 2.028666 0.615491 1.821806 7 6 0 -1.212160 0.028614 2.276787 8 6 0 -2.573791 -0.014457 1.576154 9 6 0 -3.726821 0.055311 2.584607 10 1 0 -4.686779 0.012656 2.063451 11 1 0 -3.693384 -0.782330 3.290024 12 1 0 -3.700682 0.987453 3.159832 13 1 0 -2.654601 0.817774 0.866281 14 1 0 -2.650660 -0.939997 0.991105 15 1 0 -1.123180 -0.739262 3.067428 16 1 0 -1.104861 0.960005 2.877782 17 1 0 -0.630522 -0.708783 -0.370392 18 1 0 -0.525633 1.015082 -0.257418 19 1 0 0.994595 0.068611 -0.433355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466633 0.000000 3 C 2.534268 1.469774 0.000000 4 H 3.480319 2.161609 1.091187 0.000000 5 H 2.809671 2.084143 1.105542 1.790985 0.000000 6 H 2.748675 2.118977 1.099988 1.807394 1.738886 7 C 2.556311 1.467586 2.537137 2.658665 3.206232 8 C 3.011019 2.604391 3.941633 4.183455 4.478926 9 C 4.524652 3.911494 5.063935 5.024450 5.653334 10 H 5.116830 4.750281 6.007906 6.057759 6.546089 11 H 5.009072 4.205271 5.170904 4.984736 5.644302 12 H 4.933637 4.203707 5.234328 5.070309 5.987414 13 H 2.883092 2.876899 4.294961 4.680495 4.919004 14 H 3.010549 2.882553 4.222024 4.593037 4.501896 15 H 3.345405 2.083114 2.662727 2.459344 3.142449 16 H 3.176154 2.032538 2.748219 2.616834 3.670512 17 H 1.102834 2.099778 3.266718 4.145287 3.302851 18 H 1.102744 2.102470 3.273656 4.113146 3.775037 19 H 1.090430 2.157633 2.650475 3.724200 2.697979 6 7 8 9 10 6 H 0.000000 7 C 3.324814 0.000000 8 C 4.651859 1.531920 0.000000 9 C 5.832778 2.533572 1.533402 0.000000 10 H 6.746778 3.481199 2.168620 1.093134 0.000000 11 H 6.070538 2.800135 2.186428 1.095616 1.767291 12 H 5.895261 2.809250 2.186720 1.095653 1.767674 13 H 4.784029 2.166319 1.096840 2.164174 2.492224 14 H 5.000570 2.158811 1.097641 2.165181 2.490633 15 H 3.649804 1.105741 2.203068 2.764672 3.777908 16 H 3.324570 1.113642 2.191248 2.789104 3.793514 17 H 3.691980 2.808846 2.836799 4.347750 4.785111 18 H 3.317724 2.804752 2.935454 4.387012 4.868925 19 H 2.540499 3.495173 4.096146 5.603574 6.206060 11 12 13 14 15 11 H 0.000000 12 H 1.774581 0.000000 13 H 3.084467 2.526550 0.000000 14 H 2.529261 3.085610 1.762201 0.000000 15 H 2.580185 3.103804 3.100751 2.585461 0.000000 16 H 3.147401 2.611244 2.543238 3.091772 1.709915 17 H 4.773383 4.976503 2.820750 2.447058 3.473075 18 H 5.084259 4.664687 2.415396 3.145931 3.806493 19 H 6.046884 5.983385 3.945495 4.041567 4.170506 16 17 18 19 16 H 0.000000 17 H 3.682456 0.000000 18 H 3.188733 1.730743 0.000000 19 H 4.020687 1.802584 1.799404 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403707 1.393003 0.025794 2 6 0 1.101818 -0.042184 0.015064 3 6 0 2.207083 -1.009858 -0.032161 4 1 0 1.896092 -2.052189 0.054558 5 1 0 2.728140 -0.864314 -0.996287 6 1 0 2.966324 -0.758145 0.722934 7 6 0 -0.282412 -0.528174 0.054192 8 6 0 -1.453954 0.449999 -0.077892 9 6 0 -2.802827 -0.273548 0.013453 10 1 0 -3.622502 0.441728 -0.093579 11 1 0 -2.909703 -1.023377 -0.778196 12 1 0 -2.923337 -0.776928 0.979135 13 1 0 -1.392171 1.214211 0.706468 14 1 0 -1.380860 0.974526 -1.039320 15 1 0 -0.355401 -1.368496 -0.660787 16 1 0 -0.329485 -1.074515 1.023467 17 1 0 0.885583 1.871283 -0.822168 18 1 0 0.928398 1.853352 0.907952 19 1 0 2.468438 1.627436 0.005128 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9555038 1.7586165 1.4676921 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.8395922852 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 116 RedAO= T EigKep= 3.03D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611650/Gau-3498.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000047 -0.000057 0.000021 Ang= 0.01 deg. 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) = -236.186755345 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061037 -0.000188443 -0.000107586 2 6 -0.000038729 0.000039850 0.000107962 3 6 -0.000007214 -0.000006057 0.000013377 4 1 0.000017146 0.000008664 0.000003917 5 1 -0.000009756 0.000000285 -0.000004092 6 1 0.000017752 -0.000003083 -0.000015471 7 6 0.000017397 -0.000190294 0.000001452 8 6 -0.000024894 0.000022155 -0.000001188 9 6 -0.000006190 -0.000008824 -0.000006244 10 1 0.000002607 0.000001599 -0.000002914 11 1 0.000001935 0.000004281 -0.000003012 12 1 0.000000403 0.000003042 -0.000000418 13 1 -0.000004313 0.000001199 -0.000002144 14 1 0.000012257 -0.000002873 0.000009922 15 1 -0.000004837 0.000062698 -0.000005502 16 1 0.000015847 0.000068640 -0.000018751 17 1 -0.000004823 0.000065732 -0.000019359 18 1 -0.000059545 0.000098408 0.000026294 19 1 0.000013920 0.000023021 0.000023759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190294 RMS 0.000048528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104282 RMS 0.000027101 Search for a local minimum. Step number 18 out of a maximum of 97 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 11 12 13 14 15 16 17 18 DE= -8.15D-07 DEPred=-4.69D-07 R= 1.74D+00 Trust test= 1.74D+00 RLast= 1.32D-02 DXMaxT set to 4.94D-01 ITU= 0 0 1 1 1 1 1 1 -1 1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00052 0.00061 0.00293 0.00325 0.00605 Eigenvalues --- 0.01715 0.02899 0.03650 0.04698 0.04897 Eigenvalues --- 0.05269 0.05412 0.05586 0.05955 0.07077 Eigenvalues --- 0.07879 0.08212 0.11118 0.12149 0.13617 Eigenvalues --- 0.14855 0.15670 0.15948 0.16002 0.16005 Eigenvalues --- 0.16057 0.16151 0.16302 0.16616 0.21931 Eigenvalues --- 0.22715 0.25502 0.27476 0.29104 0.29353 Eigenvalues --- 0.30658 0.31755 0.32374 0.32542 0.32791 Eigenvalues --- 0.33062 0.33369 0.33778 0.34151 0.34156 Eigenvalues --- 0.34359 0.34391 0.34472 0.36587 0.37959 Eigenvalues --- 0.38455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-7.34467602D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.93737 -1.06263 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01693831 RMS(Int)= 0.00019956 Iteration 2 RMS(Cart)= 0.00020500 RMS(Int)= 0.00000559 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77154 0.00008 -0.00032 0.00001 -0.00031 2.77122 R2 2.08405 -0.00004 -0.00013 -0.00041 -0.00054 2.08351 R3 2.08388 0.00010 0.00020 0.00047 0.00067 2.08456 R4 2.06061 0.00000 0.00007 0.00004 0.00010 2.06072 R5 2.77747 0.00001 0.00007 -0.00001 0.00006 2.77753 R6 2.77334 -0.00002 0.00027 0.00016 0.00043 2.77377 R7 2.06204 0.00000 0.00008 0.00015 0.00023 2.06228 R8 2.08917 -0.00000 0.00039 0.00072 0.00111 2.09028 R9 2.07868 0.00002 -0.00046 -0.00077 -0.00122 2.07745 R10 2.89491 0.00002 -0.00023 -0.00021 -0.00044 2.89447 R11 2.08955 -0.00005 -0.00008 -0.00069 -0.00077 2.08878 R12 2.10448 0.00005 0.00006 0.00073 0.00079 2.10527 R13 2.89771 -0.00001 0.00006 0.00007 0.00013 2.89784 R14 2.07273 0.00000 0.00005 0.00002 0.00007 2.07280 R15 2.07424 -0.00000 -0.00001 0.00001 -0.00001 2.07423 R16 2.06572 -0.00000 -0.00002 -0.00003 -0.00005 2.06568 R17 2.07041 -0.00000 0.00001 -0.00002 -0.00000 2.07041 R18 2.07048 0.00000 -0.00001 0.00000 -0.00001 2.07048 A1 1.89869 0.00008 0.00069 0.00210 0.00279 1.90149 A2 1.90248 -0.00010 -0.00020 -0.00123 -0.00143 1.90105 A3 1.99460 -0.00002 0.00004 -0.00033 -0.00030 1.99430 A4 1.80446 -0.00001 0.00001 -0.00004 -0.00002 1.80444 A5 1.92936 0.00001 0.00023 0.00085 0.00108 1.93044 A6 1.92440 0.00004 -0.00077 -0.00131 -0.00208 1.92232 A7 2.08256 -0.00004 0.00061 0.00066 0.00127 2.08383 A8 2.11531 -0.00001 0.00002 -0.00004 -0.00002 2.11529 A9 2.08532 0.00004 -0.00063 -0.00062 -0.00126 2.08406 A10 1.99548 0.00003 -0.00036 -0.00038 -0.00076 1.99472 A11 1.87106 -0.00002 -0.00203 -0.00401 -0.00605 1.86501 A12 1.92445 -0.00000 0.00228 0.00406 0.00633 1.93078 A13 1.90645 0.00000 -0.00166 -0.00293 -0.00461 1.90184 A14 1.93987 -0.00001 0.00107 0.00206 0.00311 1.94298 A15 1.81647 -0.00000 0.00060 0.00096 0.00157 1.81804 A16 2.10316 -0.00000 -0.00009 -0.00038 -0.00048 2.10268 A17 1.87201 0.00002 0.00042 0.00309 0.00350 1.87551 A18 1.79829 -0.00003 -0.00064 -0.00388 -0.00453 1.79376 A19 1.95954 -0.00000 0.00042 0.00169 0.00211 1.96165 A20 1.93475 0.00001 -0.00017 -0.00113 -0.00131 1.93344 A21 1.75907 0.00000 -0.00001 0.00029 0.00029 1.75936 A22 1.94582 0.00002 -0.00003 0.00022 0.00019 1.94601 A23 1.91788 0.00000 -0.00018 -0.00000 -0.00019 1.91769 A24 1.90681 -0.00002 0.00031 -0.00019 0.00012 1.90693 A25 1.91316 -0.00001 -0.00000 0.00007 0.00007 1.91323 A26 1.91372 -0.00000 -0.00007 -0.00011 -0.00018 1.91354 A27 1.86467 0.00001 -0.00003 -0.00001 -0.00003 1.86464 A28 1.92305 -0.00000 0.00000 -0.00004 -0.00004 1.92301 A29 1.94518 -0.00000 -0.00014 -0.00021 -0.00035 1.94483 A30 1.94555 -0.00000 0.00005 0.00006 0.00011 1.94566 A31 1.87961 0.00000 0.00002 0.00012 0.00014 1.87975 A32 1.88015 0.00000 0.00004 0.00003 0.00007 1.88022 A33 1.88776 0.00000 0.00004 0.00006 0.00010 1.88786 D1 2.15668 0.00004 0.00244 0.00654 0.00898 2.16565 D2 -0.98778 0.00003 0.00251 0.00596 0.00848 -0.97930 D3 -2.17042 0.00002 0.00270 0.00694 0.00965 -2.16077 D4 0.96832 0.00001 0.00278 0.00637 0.00915 0.97746 D5 -0.00865 -0.00003 0.00157 0.00403 0.00561 -0.00305 D6 3.13008 -0.00004 0.00165 0.00346 0.00510 3.13518 D7 3.04928 -0.00001 -0.00859 -0.01700 -0.02559 3.02368 D8 -1.11809 -0.00001 -0.01237 -0.02384 -0.03620 -1.15429 D9 0.84868 -0.00002 -0.01163 -0.02285 -0.03449 0.81419 D10 -0.08951 -0.00000 -0.00866 -0.01644 -0.02510 -0.11461 D11 2.02632 0.00000 -0.01245 -0.02327 -0.03571 1.99061 D12 -2.29010 -0.00001 -0.01171 -0.02229 -0.03400 -2.32410 D13 0.14079 0.00002 0.00306 0.01411 0.01717 0.15796 D14 2.41085 0.00004 0.00403 0.01943 0.02347 2.43432 D15 -2.02494 0.00004 0.00391 0.01926 0.02316 -2.00177 D16 -3.00367 0.00001 0.00314 0.01353 0.01667 -2.98700 D17 -0.73361 0.00003 0.00411 0.01886 0.02297 -0.71064 D18 1.11379 0.00003 0.00398 0.01868 0.02266 1.13646 D19 -3.12524 0.00002 -0.00184 -0.00097 -0.00281 -3.12805 D20 -1.00049 0.00002 -0.00198 -0.00073 -0.00271 -1.00320 D21 1.04001 0.00002 -0.00194 -0.00085 -0.00279 1.03722 D22 0.92681 -0.00001 -0.00283 -0.00708 -0.00991 0.91690 D23 3.05157 -0.00000 -0.00298 -0.00684 -0.00981 3.04175 D24 -1.19112 -0.00001 -0.00293 -0.00696 -0.00989 -1.20102 D25 -1.02563 -0.00001 -0.00296 -0.00774 -0.01069 -1.03633 D26 1.09912 -0.00001 -0.00310 -0.00750 -0.01060 1.08852 D27 3.13961 -0.00002 -0.00306 -0.00762 -0.01067 3.12894 D28 -3.13139 0.00001 -0.00088 -0.00065 -0.00153 -3.13292 D29 -1.04582 0.00001 -0.00094 -0.00067 -0.00161 -1.04743 D30 1.06529 0.00001 -0.00096 -0.00070 -0.00166 1.06364 D31 1.02431 -0.00000 -0.00063 -0.00085 -0.00147 1.02283 D32 3.10988 -0.00000 -0.00069 -0.00086 -0.00155 3.10833 D33 -1.06219 -0.00000 -0.00071 -0.00089 -0.00160 -1.06379 D34 -1.01748 -0.00000 -0.00055 -0.00082 -0.00137 -1.01885 D35 1.06809 -0.00000 -0.00062 -0.00083 -0.00145 1.06664 D36 -3.10398 -0.00000 -0.00064 -0.00086 -0.00150 -3.10547 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.060679 0.001800 NO RMS Displacement 0.016939 0.001200 NO Predicted change in Energy=-3.675120D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009092 0.106706 0.031616 2 6 0 0.029638 -0.001653 1.493930 3 6 0 1.316962 -0.144499 2.188716 4 1 0 1.246950 -0.101409 3.276925 5 1 0 1.733456 -1.125872 1.893822 6 1 0 2.046485 0.583381 1.805914 7 6 0 -1.211649 0.034152 2.276493 8 6 0 -2.573000 -0.021551 1.576713 9 6 0 -3.726380 0.048212 2.584872 10 1 0 -4.686090 -0.001987 2.063985 11 1 0 -3.688589 -0.785513 3.294691 12 1 0 -3.704767 0.983550 3.155069 13 1 0 -2.658652 0.805459 0.861271 14 1 0 -2.644755 -0.951390 0.997869 15 1 0 -1.119553 -0.720237 3.079101 16 1 0 -1.106568 0.976022 2.862129 17 1 0 -0.640211 -0.685186 -0.376950 18 1 0 -0.513238 1.036324 -0.250893 19 1 0 0.994551 0.073324 -0.434122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466467 0.000000 3 C 2.535095 1.469807 0.000000 4 H 3.479602 2.161219 1.091310 0.000000 5 H 2.821434 2.080090 1.106130 1.788626 0.000000 6 H 2.743415 2.123034 1.099341 1.808886 1.739903 7 C 2.556354 1.467816 2.536434 2.657810 3.188375 8 C 3.011806 2.604031 3.939729 4.181999 4.457089 9 C 4.525073 3.911561 5.062546 5.023478 5.627239 10 H 5.117331 4.750059 6.006039 6.056573 6.519405 11 H 5.011643 4.205043 5.166200 4.982756 5.610423 12 H 4.931284 4.204259 5.236802 5.070649 5.967803 13 H 2.879834 2.877255 4.297678 4.680974 4.907832 14 H 3.015977 2.881051 4.214782 4.589328 4.472349 15 H 3.353333 2.085610 2.657228 2.454061 3.115940 16 H 3.164208 2.029478 2.753642 2.621442 3.663510 17 H 1.102549 2.101453 3.271927 4.153670 3.314348 18 H 1.103100 2.101551 3.270422 4.103437 3.784511 19 H 1.090484 2.157328 2.651542 3.723722 2.720915 6 7 8 9 10 6 H 0.000000 7 C 3.337445 0.000000 8 C 4.664560 1.531689 0.000000 9 C 5.849714 2.533607 1.533472 0.000000 10 H 6.762901 3.481121 2.168633 1.093109 0.000000 11 H 6.081234 2.800680 2.186236 1.095614 1.767359 12 H 5.920917 2.808716 2.186855 1.095650 1.767695 13 H 4.804164 2.166007 1.096877 2.164316 2.491786 14 H 5.001619 2.158695 1.097638 2.165109 2.490988 15 H 3.652975 1.105334 2.204051 2.762304 3.777107 16 H 3.348358 1.114061 2.190404 2.793048 3.795592 17 H 3.686800 2.807980 2.827169 4.339896 4.774313 18 H 3.314784 2.807099 2.949892 4.397977 4.883589 19 H 2.526754 3.495181 4.096325 5.603762 6.206118 11 12 13 14 15 11 H 0.000000 12 H 1.774637 0.000000 13 H 3.084396 2.527367 0.000000 14 H 2.528339 3.085633 1.762206 0.000000 15 H 2.578893 3.097094 3.100862 2.590598 0.000000 16 H 3.155464 2.614672 2.538009 3.091343 1.710129 17 H 4.773220 4.965012 2.798092 2.445238 3.489310 18 H 5.096382 4.667892 2.427552 3.170769 3.813395 19 H 6.047599 5.982842 3.944611 4.042918 4.176352 16 17 18 19 16 H 0.000000 17 H 3.669977 0.000000 18 H 3.169634 1.730783 0.000000 19 H 4.011837 1.803068 1.798435 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404472 1.393318 0.027289 2 6 0 1.102105 -0.041602 0.017011 3 6 0 2.205620 -1.011025 -0.035973 4 1 0 1.895201 -2.051150 0.076890 5 1 0 2.694884 -0.886623 -1.020182 6 1 0 2.988553 -0.746568 0.689030 7 6 0 -0.282285 -0.527237 0.062888 8 6 0 -1.453260 0.448996 -0.084949 9 6 0 -2.802604 -0.272992 0.012730 10 1 0 -3.621793 0.441248 -0.104221 11 1 0 -2.908084 -1.032028 -0.770282 12 1 0 -2.924980 -0.764922 0.984058 13 1 0 -1.393072 1.223546 0.689383 14 1 0 -1.377950 0.960766 -1.053055 15 1 0 -0.356842 -1.382759 -0.633019 16 1 0 -0.326829 -1.052077 1.044566 17 1 0 0.876447 1.876453 -0.811390 18 1 0 0.941042 1.850174 0.917987 19 1 0 2.469129 1.627193 -0.003748 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9488644 1.7591646 1.4681762 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.8435417467 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 116 RedAO= T EigKep= 3.04D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611650/Gau-3498.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 0.001886 -0.000367 0.000181 Ang= 0.22 deg. 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. 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) = -236.186759868 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122538 -0.000155463 -0.000333902 2 6 -0.000109850 0.000143903 0.000466369 3 6 -0.000048077 -0.000058161 -0.000097000 4 1 0.000025075 0.000005191 -0.000005258 5 1 0.000006242 -0.000009583 -0.000034944 6 1 -0.000012289 0.000021798 -0.000012797 7 6 0.000355878 -0.000174060 0.000058718 8 6 -0.000265923 0.000116436 -0.000079606 9 6 0.000066463 -0.000007695 -0.000014653 10 1 -0.000011951 -0.000008922 -0.000009415 11 1 -0.000014162 0.000018443 0.000007497 12 1 -0.000003303 0.000003630 -0.000003524 13 1 -0.000008746 -0.000047990 0.000011536 14 1 0.000047043 -0.000032917 0.000029217 15 1 -0.000064843 -0.000006139 -0.000068622 16 1 -0.000038941 0.000084067 -0.000078383 17 1 -0.000013131 0.000038455 0.000015928 18 1 -0.000025796 0.000052761 0.000103874 19 1 -0.000006227 0.000016247 0.000044965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466369 RMS 0.000112728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242754 RMS 0.000058776 Search for a local minimum. Step number 19 out of a maximum of 97 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 11 12 13 14 15 16 17 18 19 DE= -4.52D-06 DEPred=-3.68D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 8.3103D-01 3.0232D-01 Trust test= 1.23D+00 RLast= 1.01D-01 DXMaxT set to 4.94D-01 ITU= 1 0 0 1 1 1 1 1 1 -1 1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00031 0.00059 0.00277 0.00325 0.00507 Eigenvalues --- 0.01717 0.02868 0.03639 0.04793 0.04949 Eigenvalues --- 0.05406 0.05549 0.05651 0.05844 0.07080 Eigenvalues --- 0.07784 0.08221 0.11294 0.12231 0.13615 Eigenvalues --- 0.14749 0.15569 0.15894 0.16001 0.16006 Eigenvalues --- 0.16060 0.16153 0.16251 0.16816 0.21831 Eigenvalues --- 0.22518 0.25009 0.27609 0.29110 0.29284 Eigenvalues --- 0.31124 0.31796 0.32437 0.32696 0.32849 Eigenvalues --- 0.33143 0.33362 0.33793 0.34129 0.34158 Eigenvalues --- 0.34360 0.34365 0.34479 0.36779 0.38164 Eigenvalues --- 0.38596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-6.71647942D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.03198 0.00000 1.96802 -2.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01901209 RMS(Int)= 0.00015707 Iteration 2 RMS(Cart)= 0.00018016 RMS(Int)= 0.00000898 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77122 0.00016 -0.00029 0.00082 0.00053 2.77176 R2 2.08351 -0.00003 0.00050 -0.00037 0.00013 2.08364 R3 2.08456 0.00003 -0.00062 -0.00001 -0.00062 2.08393 R4 2.06072 -0.00003 0.00002 0.00003 0.00005 2.06077 R5 2.77753 -0.00009 -0.00008 0.00002 -0.00006 2.77747 R6 2.77377 -0.00013 0.00013 -0.00038 -0.00026 2.77351 R7 2.06228 -0.00001 0.00007 0.00011 0.00017 2.06245 R8 2.09028 0.00002 0.00044 0.00038 0.00082 2.09111 R9 2.07745 0.00001 -0.00051 -0.00044 -0.00094 2.07651 R10 2.89447 0.00019 0.00007 0.00017 0.00024 2.89471 R11 2.08878 -0.00005 -0.00014 -0.00131 -0.00145 2.08733 R12 2.10527 0.00003 0.00008 0.00145 0.00153 2.10680 R13 2.89784 -0.00004 0.00002 -0.00003 -0.00001 2.89783 R14 2.07280 -0.00004 -0.00001 -0.00017 -0.00018 2.07262 R15 2.07423 0.00001 0.00000 0.00009 0.00010 2.07433 R16 2.06568 0.00002 0.00001 -0.00003 -0.00001 2.06566 R17 2.07041 -0.00001 0.00002 -0.00011 -0.00009 2.07032 R18 2.07048 0.00000 -0.00002 0.00008 0.00006 2.07053 A1 1.90149 0.00003 -0.00235 0.00132 -0.00103 1.90045 A2 1.90105 -0.00018 0.00265 -0.00034 0.00231 1.90336 A3 1.99430 -0.00001 0.00018 -0.00119 -0.00100 1.99330 A4 1.80444 0.00004 0.00004 0.00099 0.00103 1.80547 A5 1.93044 0.00004 -0.00121 0.00001 -0.00120 1.92924 A6 1.92232 0.00007 0.00069 -0.00056 0.00014 1.92245 A7 2.08383 -0.00019 0.00056 -0.00041 0.00015 2.08398 A8 2.11529 -0.00005 -0.00016 0.00023 0.00007 2.11536 A9 2.08406 0.00024 -0.00039 0.00017 -0.00022 2.08384 A10 1.99472 0.00005 -0.00045 -0.00004 -0.00052 1.99420 A11 1.86501 -0.00002 -0.00182 -0.00275 -0.00458 1.86043 A12 1.93078 -0.00005 0.00207 0.00255 0.00461 1.93540 A13 1.90184 0.00001 -0.00166 -0.00181 -0.00350 1.89834 A14 1.94298 -0.00000 0.00111 0.00124 0.00233 1.94531 A15 1.81804 0.00001 0.00068 0.00057 0.00126 1.81930 A16 2.10268 0.00002 -0.00002 -0.00064 -0.00069 2.10199 A17 1.87551 0.00006 0.00094 0.00536 0.00629 1.88180 A18 1.79376 -0.00002 -0.00097 -0.00658 -0.00756 1.78620 A19 1.96165 -0.00008 0.00013 0.00242 0.00254 1.96419 A20 1.93344 -0.00003 -0.00051 -0.00193 -0.00246 1.93097 A21 1.75936 0.00006 0.00042 0.00083 0.00127 1.76063 A22 1.94601 0.00001 -0.00013 0.00035 0.00022 1.94624 A23 1.91769 0.00003 0.00009 0.00040 0.00049 1.91818 A24 1.90693 -0.00006 0.00004 -0.00106 -0.00101 1.90592 A25 1.91323 -0.00002 -0.00001 0.00005 0.00004 1.91327 A26 1.91354 0.00003 0.00006 0.00012 0.00018 1.91372 A27 1.86464 0.00001 -0.00005 0.00012 0.00007 1.86471 A28 1.92301 -0.00001 0.00003 -0.00017 -0.00015 1.92286 A29 1.94483 0.00003 -0.00002 -0.00011 -0.00013 1.94470 A30 1.94566 -0.00000 0.00002 0.00002 0.00004 1.94570 A31 1.87975 -0.00001 -0.00007 0.00032 0.00025 1.88000 A32 1.88022 0.00000 0.00004 -0.00012 -0.00008 1.88014 A33 1.88786 -0.00001 0.00000 0.00007 0.00007 1.88793 D1 2.16565 0.00004 -0.01059 0.00407 -0.00653 2.15913 D2 -0.97930 0.00004 -0.00857 0.00223 -0.00634 -0.98564 D3 -2.16077 0.00001 -0.01040 0.00573 -0.00467 -2.16544 D4 0.97746 0.00002 -0.00839 0.00390 -0.00448 0.97298 D5 -0.00305 -0.00003 -0.00732 0.00389 -0.00343 -0.00648 D6 3.13518 -0.00003 -0.00530 0.00205 -0.00324 3.13194 D7 3.02368 -0.00000 -0.00443 -0.01339 -0.01782 3.00586 D8 -1.15429 0.00003 -0.00813 -0.01763 -0.02574 -1.18002 D9 0.81419 0.00001 -0.00729 -0.01719 -0.02448 0.78971 D10 -0.11461 -0.00001 -0.00641 -0.01159 -0.01800 -0.13262 D11 1.99061 0.00002 -0.01012 -0.01582 -0.02592 1.96469 D12 -2.32410 0.00000 -0.00927 -0.01538 -0.02467 -2.34877 D13 0.15796 0.00003 0.00352 0.02236 0.02588 0.18384 D14 2.43432 -0.00001 0.00467 0.03093 0.03561 2.46993 D15 -2.00177 0.00008 0.00506 0.03101 0.03606 -1.96572 D16 -2.98700 0.00003 0.00555 0.02052 0.02607 -2.96093 D17 -0.71064 -0.00000 0.00669 0.02909 0.03580 -0.67484 D18 1.13646 0.00008 0.00708 0.02917 0.03624 1.17270 D19 -3.12805 0.00004 -0.00120 0.00221 0.00101 -3.12704 D20 -1.00320 0.00004 -0.00124 0.00279 0.00155 -1.00165 D21 1.03722 0.00003 -0.00122 0.00254 0.00132 1.03854 D22 0.91690 0.00001 -0.00275 -0.00793 -0.01068 0.90623 D23 3.04175 0.00001 -0.00279 -0.00735 -0.01014 3.03161 D24 -1.20102 0.00001 -0.00277 -0.00760 -0.01036 -1.21138 D25 -1.03633 -0.00000 -0.00303 -0.00919 -0.01222 -1.04855 D26 1.08852 0.00000 -0.00307 -0.00861 -0.01168 1.07684 D27 3.12894 -0.00001 -0.00305 -0.00886 -0.01191 3.11703 D28 -3.13292 0.00003 -0.00007 0.00047 0.00040 -3.13253 D29 -1.04743 0.00003 -0.00015 0.00069 0.00053 -1.04689 D30 1.06364 0.00003 -0.00015 0.00072 0.00057 1.06421 D31 1.02283 -0.00000 -0.00009 -0.00031 -0.00040 1.02243 D32 3.10833 -0.00000 -0.00017 -0.00009 -0.00026 3.10806 D33 -1.06379 0.00000 -0.00017 -0.00006 -0.00023 -1.06402 D34 -1.01885 -0.00002 -0.00006 -0.00055 -0.00061 -1.01946 D35 1.06664 -0.00002 -0.00014 -0.00033 -0.00047 1.06617 D36 -3.10547 -0.00001 -0.00014 -0.00030 -0.00044 -3.10591 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.061448 0.001800 NO RMS Displacement 0.019012 0.001200 NO Predicted change in Energy=-3.142035D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009850 0.125163 0.032424 2 6 0 0.029648 0.002898 1.493935 3 6 0 1.315756 -0.156142 2.187384 4 1 0 1.247841 -0.105104 3.275473 5 1 0 1.708141 -1.150502 1.901430 6 1 0 2.061155 0.550865 1.797544 7 6 0 -1.211153 0.040434 2.276935 8 6 0 -2.572258 -0.032877 1.578020 9 6 0 -3.726254 0.043343 2.584997 10 1 0 -4.685439 -0.020066 2.064598 11 1 0 -3.683128 -0.780281 3.306141 12 1 0 -3.710820 0.986591 3.142275 13 1 0 -2.663192 0.783392 0.851131 14 1 0 -2.637484 -0.971256 1.012236 15 1 0 -1.115966 -0.693874 3.096568 16 1 0 -1.109235 0.997711 2.839221 17 1 0 -0.640325 -0.662589 -0.382887 18 1 0 -0.509201 1.058105 -0.243808 19 1 0 0.995747 0.092024 -0.432464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466750 0.000000 3 C 2.535424 1.469775 0.000000 4 H 3.478939 2.160911 1.091401 0.000000 5 H 2.829257 2.076950 1.106565 1.786820 0.000000 6 H 2.739475 2.125904 1.098842 1.809986 1.740707 7 C 2.556532 1.467680 2.536125 2.657990 3.175155 8 C 3.013490 2.603510 3.937407 4.180876 4.435706 9 C 4.525571 3.911374 5.061596 5.023984 5.605816 10 H 5.118257 4.749550 6.003994 6.056176 6.494796 11 H 5.017483 4.205016 5.160427 4.977073 5.583552 12 H 4.925100 4.204257 5.242530 5.079160 5.955837 13 H 2.872055 2.876414 4.301201 4.686475 4.894040 14 H 3.028290 2.880035 4.203985 4.579106 4.439285 15 H 3.365599 2.089582 2.651235 2.442590 3.100394 16 H 3.145123 2.023981 2.763485 2.638622 3.664953 17 H 1.102617 2.101000 3.269409 4.154463 3.312319 18 H 1.102769 2.103229 3.273463 4.101902 3.794285 19 H 1.090510 2.156920 2.650961 3.721722 2.738328 6 7 8 9 10 6 H 0.000000 7 C 3.346394 0.000000 8 C 4.675196 1.531817 0.000000 9 C 5.862743 2.533899 1.533467 0.000000 10 H 6.775973 3.481295 2.168515 1.093102 0.000000 11 H 6.086427 2.800625 2.186103 1.095566 1.767479 12 H 5.942546 2.809335 2.186900 1.095679 1.767662 13 H 4.823818 2.166407 1.096782 2.164270 2.491491 14 H 5.001077 2.158101 1.097689 2.165273 2.491254 15 H 3.651156 1.104566 2.205377 2.760216 3.776256 16 H 3.366918 1.114868 2.189332 2.797183 3.798045 17 H 3.677600 2.809757 2.823837 4.339312 4.771369 18 H 3.321317 2.807585 2.960658 4.402420 4.892050 19 H 2.513676 3.494840 4.097353 5.603992 6.206751 11 12 13 14 15 11 H 0.000000 12 H 1.774671 0.000000 13 H 3.084220 2.527480 0.000000 14 H 2.528209 3.085819 1.762216 0.000000 15 H 2.577150 3.091815 3.101324 2.595456 0.000000 16 H 3.162941 2.619200 2.532433 3.090348 1.711062 17 H 4.783453 4.957267 2.775906 2.455664 3.511953 18 H 5.104469 4.660583 2.431879 3.197740 3.820433 19 H 6.052268 5.977523 3.938710 4.051924 4.187008 16 17 18 19 16 H 0.000000 17 H 3.654921 0.000000 18 H 3.141457 1.731279 0.000000 19 H 3.994388 1.802396 1.798269 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405506 1.393354 0.031655 2 6 0 1.101977 -0.041601 0.020202 3 6 0 2.204239 -1.011836 -0.042262 4 1 0 1.895316 -2.050471 0.087965 5 1 0 2.666921 -0.900623 -1.041284 6 1 0 3.005730 -0.739954 0.658555 7 6 0 -0.282279 -0.526398 0.073967 8 6 0 -1.452555 0.446901 -0.098102 9 6 0 -2.802623 -0.271618 0.013997 10 1 0 -3.620939 0.440415 -0.121060 11 1 0 -2.907126 -1.048668 -0.751207 12 1 0 -2.927205 -0.740541 0.996394 13 1 0 -1.393258 1.239472 0.657706 14 1 0 -1.374703 0.935454 -1.077988 15 1 0 -0.359415 -1.403440 -0.593052 16 1 0 -0.323900 -1.018106 1.073678 17 1 0 0.877163 1.876651 -0.806821 18 1 0 0.945335 1.851575 0.922933 19 1 0 2.470487 1.625423 -0.002561 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9437802 1.7592658 1.4687561 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.8433614797 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 116 RedAO= T EigKep= 3.05D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611650/Gau-3498.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 0.002829 -0.000236 0.000219 Ang= 0.33 deg. 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. 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) = -236.186763150 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212304 -0.000437206 -0.000335472 2 6 -0.000040607 0.000107462 0.000556517 3 6 -0.000084331 0.000012787 -0.000144835 4 1 0.000028729 -0.000018719 0.000000876 5 1 -0.000005297 -0.000045283 -0.000034611 6 1 -0.000024474 0.000040211 -0.000001979 7 6 0.000578625 0.000012439 0.000132977 8 6 -0.000432500 0.000117224 -0.000122919 9 6 0.000117625 0.000047090 -0.000017340 10 1 -0.000021198 -0.000035498 -0.000011419 11 1 -0.000033193 0.000006706 0.000020472 12 1 0.000003196 -0.000015306 -0.000010056 13 1 -0.000002578 -0.000052871 0.000004423 14 1 0.000058373 -0.000026814 0.000050389 15 1 -0.000094119 -0.000106227 -0.000130654 16 1 -0.000107287 0.000070859 -0.000133131 17 1 -0.000049147 0.000083801 0.000020543 18 1 -0.000084073 0.000141107 0.000116095 19 1 -0.000020049 0.000098236 0.000040125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578625 RMS 0.000158844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312778 RMS 0.000081074 Search for a local minimum. Step number 20 out of a maximum of 97 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 11 12 13 14 15 16 17 18 19 20 DE= -3.28D-06 DEPred=-3.14D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 8.3103D-01 3.1167D-01 Trust test= 1.04D+00 RLast= 1.04D-01 DXMaxT set to 4.94D-01 ITU= 1 1 0 0 1 1 1 1 1 1 -1 1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00033 0.00059 0.00265 0.00325 0.00461 Eigenvalues --- 0.01708 0.02895 0.03637 0.04784 0.04926 Eigenvalues --- 0.05408 0.05560 0.05791 0.05931 0.07072 Eigenvalues --- 0.07762 0.08235 0.11540 0.12336 0.13640 Eigenvalues --- 0.14664 0.15535 0.15886 0.16001 0.16007 Eigenvalues --- 0.16058 0.16147 0.16234 0.16955 0.21848 Eigenvalues --- 0.22479 0.24835 0.27679 0.29117 0.29290 Eigenvalues --- 0.31239 0.32015 0.32446 0.32781 0.32917 Eigenvalues --- 0.33269 0.33408 0.33838 0.34124 0.34162 Eigenvalues --- 0.34360 0.34362 0.34486 0.37008 0.38237 Eigenvalues --- 0.40252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.66769200D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.03760 -0.98021 2.94261 -2.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00722118 RMS(Int)= 0.00002476 Iteration 2 RMS(Cart)= 0.00002582 RMS(Int)= 0.00001058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77176 0.00015 0.00014 0.00034 0.00048 2.77223 R2 2.08364 -0.00004 0.00011 -0.00052 -0.00041 2.08324 R3 2.08393 0.00013 -0.00011 0.00052 0.00041 2.08434 R4 2.06077 -0.00004 -0.00004 -0.00002 -0.00005 2.06071 R5 2.77747 -0.00016 0.00006 -0.00028 -0.00022 2.77725 R6 2.77351 -0.00017 -0.00021 -0.00022 -0.00042 2.77309 R7 2.06245 -0.00000 -0.00016 0.00020 0.00004 2.06249 R8 2.09111 0.00005 -0.00084 0.00100 0.00016 2.09126 R9 2.07651 0.00001 0.00091 -0.00101 -0.00010 2.07641 R10 2.89471 0.00031 0.00014 0.00056 0.00070 2.89542 R11 2.08733 -0.00003 0.00065 -0.00113 -0.00048 2.08685 R12 2.10680 -0.00002 -0.00065 0.00109 0.00044 2.10723 R13 2.89783 -0.00006 -0.00008 -0.00005 -0.00013 2.89770 R14 2.07262 -0.00004 -0.00002 -0.00011 -0.00012 2.07249 R15 2.07433 -0.00001 -0.00001 0.00001 0.00001 2.07434 R16 2.06566 0.00003 0.00002 0.00002 0.00003 2.06569 R17 2.07032 0.00001 0.00001 -0.00003 -0.00002 2.07030 R18 2.07053 -0.00002 0.00001 -0.00002 -0.00000 2.07053 A1 1.90045 0.00006 -0.00066 0.00247 0.00180 1.90225 A2 1.90336 -0.00027 -0.00022 -0.00191 -0.00212 1.90124 A3 1.99330 0.00004 0.00018 -0.00042 -0.00024 1.99305 A4 1.80547 0.00003 0.00005 0.00045 0.00050 1.80597 A5 1.92924 0.00007 -0.00016 0.00116 0.00099 1.93023 A6 1.92245 0.00006 0.00079 -0.00166 -0.00088 1.92157 A7 2.08398 -0.00015 -0.00086 0.00042 -0.00044 2.08354 A8 2.11536 -0.00015 0.00013 -0.00032 -0.00019 2.11517 A9 2.08384 0.00030 0.00072 -0.00011 0.00062 2.08446 A10 1.99420 0.00006 0.00057 -0.00046 0.00015 1.99434 A11 1.86043 -0.00005 0.00436 -0.00534 -0.00096 1.85946 A12 1.93540 -0.00005 -0.00450 0.00512 0.00064 1.93603 A13 1.89834 0.00000 0.00336 -0.00393 -0.00053 1.89781 A14 1.94531 -0.00000 -0.00232 0.00255 0.00026 1.94557 A15 1.81930 0.00004 -0.00116 0.00155 0.00037 1.81967 A16 2.10199 0.00007 0.00034 -0.00055 -0.00017 2.10181 A17 1.88180 0.00004 -0.00309 0.00475 0.00167 1.88348 A18 1.78620 0.00001 0.00378 -0.00580 -0.00201 1.78420 A19 1.96419 -0.00014 -0.00150 0.00165 0.00017 1.96436 A20 1.93097 -0.00010 0.00122 -0.00233 -0.00108 1.92990 A21 1.76063 0.00013 -0.00045 0.00197 0.00149 1.76212 A22 1.94624 -0.00001 -0.00013 0.00015 0.00002 1.94625 A23 1.91818 0.00004 -0.00004 0.00038 0.00034 1.91853 A24 1.90592 -0.00007 0.00014 -0.00095 -0.00081 1.90511 A25 1.91327 -0.00001 -0.00006 0.00022 0.00016 1.91343 A26 1.91372 0.00004 0.00007 0.00005 0.00012 1.91384 A27 1.86471 0.00001 0.00003 0.00014 0.00017 1.86488 A28 1.92286 -0.00001 0.00002 -0.00017 -0.00015 1.92271 A29 1.94470 0.00005 0.00018 -0.00005 0.00014 1.94484 A30 1.94570 -0.00001 -0.00005 0.00007 0.00001 1.94571 A31 1.88000 -0.00003 -0.00006 0.00004 -0.00002 1.87998 A32 1.88014 0.00001 -0.00005 0.00007 0.00002 1.88017 A33 1.88793 -0.00002 -0.00005 0.00005 -0.00000 1.88793 D1 2.15913 0.00008 -0.00042 0.00637 0.00596 2.16508 D2 -0.98564 0.00008 -0.00095 0.00580 0.00485 -0.98079 D3 -2.16544 0.00001 -0.00080 0.00719 0.00638 -2.15905 D4 0.97298 0.00001 -0.00133 0.00662 0.00528 0.97826 D5 -0.00648 -0.00009 0.00019 0.00324 0.00343 -0.00304 D6 3.13194 -0.00009 -0.00035 0.00268 0.00233 3.13427 D7 3.00586 0.00001 0.01673 -0.02125 -0.00452 3.00134 D8 -1.18002 0.00002 0.02441 -0.03015 -0.00576 -1.18579 D9 0.78971 0.00001 0.02318 -0.02873 -0.00554 0.78417 D10 -0.13262 0.00002 0.01725 -0.02069 -0.00343 -0.13605 D11 1.96469 0.00002 0.02494 -0.02959 -0.00468 1.96001 D12 -2.34877 0.00002 0.02370 -0.02817 -0.00445 -2.35322 D13 0.18384 0.00003 -0.01372 0.02248 0.00876 0.19260 D14 2.46993 -0.00005 -0.01882 0.02945 0.01062 2.48055 D15 -1.96572 0.00010 -0.01885 0.03083 0.01199 -1.95373 D16 -2.96093 0.00003 -0.01426 0.02191 0.00765 -2.95328 D17 -0.67484 -0.00005 -0.01935 0.02888 0.00951 -0.66533 D18 1.17270 0.00010 -0.01939 0.03026 0.01089 1.18358 D19 -3.12704 0.00002 0.00142 0.00204 0.00347 -3.12357 D20 -1.00165 0.00003 0.00123 0.00268 0.00392 -0.99773 D21 1.03854 0.00002 0.00133 0.00252 0.00385 1.04239 D22 0.90623 0.00003 0.00738 -0.00650 0.00089 0.90711 D23 3.03161 0.00003 0.00719 -0.00586 0.00134 3.03295 D24 -1.21138 0.00002 0.00729 -0.00603 0.00126 -1.21012 D25 -1.04855 0.00001 0.00808 -0.00846 -0.00039 -1.04893 D26 1.07684 0.00001 0.00789 -0.00782 0.00006 1.07690 D27 3.11703 0.00001 0.00798 -0.00799 -0.00001 3.11702 D28 -3.13253 0.00004 0.00059 0.00090 0.00149 -3.13104 D29 -1.04689 0.00003 0.00064 0.00081 0.00145 -1.04544 D30 1.06421 0.00004 0.00067 0.00088 0.00155 1.06575 D31 1.02243 0.00001 0.00077 0.00016 0.00093 1.02336 D32 3.10806 -0.00000 0.00082 0.00007 0.00089 3.10896 D33 -1.06402 0.00000 0.00085 0.00015 0.00099 -1.06303 D34 -1.01946 -0.00002 0.00072 -0.00016 0.00056 -1.01890 D35 1.06617 -0.00003 0.00078 -0.00025 0.00053 1.06670 D36 -3.10591 -0.00002 0.00080 -0.00018 0.00063 -3.10529 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.023423 0.001800 NO RMS Displacement 0.007221 0.001200 NO Predicted change in Energy=-1.646621D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009948 0.130724 0.033130 2 6 0 0.029622 0.003190 1.494447 3 6 0 1.315768 -0.159639 2.186699 4 1 0 1.249183 -0.108041 3.274865 5 1 0 1.703307 -1.156099 1.901127 6 1 0 2.063752 0.543893 1.795678 7 6 0 -1.210977 0.040627 2.277350 8 6 0 -2.572192 -0.038835 1.578509 9 6 0 -3.726442 0.043276 2.584629 10 1 0 -4.685356 -0.026181 2.064467 11 1 0 -3.681994 -0.774386 3.312426 12 1 0 -3.712957 0.991033 3.134253 13 1 0 -2.663898 0.771841 0.845582 14 1 0 -2.635747 -0.981574 1.019822 15 1 0 -1.114792 -0.688269 3.101344 16 1 0 -1.111002 1.002574 2.832426 17 1 0 -0.645413 -0.650194 -0.386342 18 1 0 -0.502767 1.069100 -0.237341 19 1 0 0.995641 0.094795 -0.431919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467004 0.000000 3 C 2.535220 1.469659 0.000000 4 H 3.478730 2.160923 1.091422 0.000000 5 H 2.830687 2.076189 1.106649 1.786564 0.000000 6 H 2.737772 2.126213 1.098787 1.810120 1.740980 7 C 2.556423 1.467456 2.536290 2.658858 3.172814 8 C 3.014033 2.603511 3.937096 4.181545 4.430830 9 C 4.525307 3.911282 5.061957 5.025551 5.602486 10 H 5.118284 4.749401 6.003852 6.057269 6.489869 11 H 5.020304 4.205446 5.159729 4.976136 5.580227 12 H 4.921089 4.203772 5.244995 5.084345 5.955391 13 H 2.867152 2.875222 4.301626 4.689116 4.889131 14 H 3.034876 2.880837 4.201387 4.576129 4.431088 15 H 3.368936 2.090435 2.650217 2.440318 3.098559 16 H 3.138903 2.022370 2.767113 2.645693 3.667086 17 H 1.102401 2.102368 3.272219 4.157867 3.317369 18 H 1.102987 2.102068 3.269991 4.097631 3.793589 19 H 1.090482 2.156958 2.650354 3.720977 2.740188 6 7 8 9 10 6 H 0.000000 7 C 3.348005 0.000000 8 C 4.677469 1.532188 0.000000 9 C 5.865101 2.534165 1.533399 0.000000 10 H 6.778473 3.481536 2.168358 1.093118 0.000000 11 H 6.087034 2.800278 2.186131 1.095553 1.767470 12 H 5.946602 2.810241 2.186849 1.095678 1.767689 13 H 4.827558 2.166936 1.096716 2.164276 2.491749 14 H 5.001429 2.157832 1.097692 2.165307 2.490975 15 H 3.650497 1.104313 2.205631 2.760954 3.776559 16 H 3.371098 1.115099 2.189044 2.796816 3.797907 17 H 3.677856 2.809333 2.819021 4.335933 4.766235 18 H 3.316026 2.807666 2.967718 4.405441 4.898164 19 H 2.510924 3.494600 4.097451 5.603595 6.206472 11 12 13 14 15 11 H 0.000000 12 H 1.774657 0.000000 13 H 3.084260 2.527169 0.000000 14 H 2.528557 3.085835 1.762276 0.000000 15 H 2.577305 3.093800 3.101630 2.594623 0.000000 16 H 3.161959 2.619427 2.532246 3.089858 1.712099 17 H 4.787185 4.949549 2.759366 2.459378 3.519335 18 H 5.109479 4.656077 2.435482 3.214860 3.822269 19 H 6.054409 5.974254 3.934796 4.056242 4.189399 16 17 18 19 16 H 0.000000 17 H 3.648134 0.000000 18 H 3.130151 1.731624 0.000000 19 H 3.989731 1.802815 1.797875 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405382 1.393317 0.033318 2 6 0 1.101848 -0.041884 0.020475 3 6 0 2.204439 -1.011448 -0.043839 4 1 0 1.896840 -2.050058 0.089846 5 1 0 2.661884 -0.902320 -1.045591 6 1 0 3.009095 -0.737457 0.652431 7 6 0 -0.282167 -0.526489 0.076044 8 6 0 -1.452541 0.445805 -0.104145 9 6 0 -2.802714 -0.271029 0.016244 10 1 0 -3.620778 0.439861 -0.126286 11 1 0 -2.907862 -1.056330 -0.740382 12 1 0 -2.927115 -0.729147 1.003748 13 1 0 -1.392209 1.245914 0.643499 14 1 0 -1.375017 0.924175 -1.089072 15 1 0 -0.359701 -1.409272 -0.582887 16 1 0 -0.323696 -1.007767 1.081078 17 1 0 0.872412 1.880187 -0.799862 18 1 0 0.950434 1.847320 0.929691 19 1 0 2.470230 1.625257 -0.004795 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9443967 1.7590082 1.4688976 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.8416403466 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 116 RedAO= T EigKep= 3.06D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611650/Gau-3498.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000884 -0.000102 -0.000006 Ang= 0.10 deg. 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. 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) = -236.186766574 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139779 -0.000274902 -0.000208883 2 6 0.000035944 0.000016846 0.000327988 3 6 -0.000064303 0.000092639 -0.000088237 4 1 0.000013796 -0.000032970 0.000003038 5 1 -0.000010158 -0.000051028 -0.000032375 6 1 -0.000018433 0.000010672 0.000000868 7 6 0.000428304 0.000042497 0.000132032 8 6 -0.000321305 0.000080195 -0.000086805 9 6 0.000098517 0.000056140 -0.000021877 10 1 -0.000019340 -0.000033754 -0.000002378 11 1 -0.000028501 -0.000000823 0.000018543 12 1 0.000004205 -0.000015825 -0.000007679 13 1 -0.000004014 -0.000035639 0.000005619 14 1 0.000046285 -0.000019285 0.000034389 15 1 -0.000090010 -0.000071415 -0.000085550 16 1 -0.000100529 0.000019232 -0.000096623 17 1 -0.000048424 0.000061360 0.000028016 18 1 -0.000050859 0.000080850 0.000057467 19 1 -0.000010955 0.000075211 0.000022447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428304 RMS 0.000109309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224814 RMS 0.000054956 Search for a local minimum. Step number 21 out of a maximum of 97 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 11 12 13 14 15 16 17 18 19 20 21 DE= -3.42D-06 DEPred=-1.65D-06 R= 2.08D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-02 DXNew= 8.3103D-01 9.3224D-02 Trust test= 2.08D+00 RLast= 3.11D-02 DXMaxT set to 4.94D-01 ITU= 1 1 1 0 0 1 1 1 1 1 1 -1 1 1 -1 1 -1 1 1 1 ITU= 0 Eigenvalues --- 0.00034 0.00058 0.00251 0.00316 0.00343 Eigenvalues --- 0.01727 0.02885 0.03609 0.04826 0.04880 Eigenvalues --- 0.05063 0.05411 0.05578 0.06032 0.07078 Eigenvalues --- 0.07757 0.08185 0.10809 0.11940 0.13649 Eigenvalues --- 0.14452 0.15627 0.15823 0.15946 0.16002 Eigenvalues --- 0.16008 0.16092 0.16221 0.16360 0.21872 Eigenvalues --- 0.22453 0.23692 0.26965 0.28849 0.29156 Eigenvalues --- 0.29661 0.31737 0.32210 0.32522 0.32833 Eigenvalues --- 0.33043 0.33364 0.33692 0.34132 0.34155 Eigenvalues --- 0.34353 0.34361 0.34468 0.34962 0.37737 Eigenvalues --- 0.38414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.76480522D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.86960 -2.00000 0.49950 -2.00417 1.63507 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01751670 RMS(Int)= 0.00012390 Iteration 2 RMS(Cart)= 0.00014465 RMS(Int)= 0.00000632 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77223 0.00010 0.00085 0.00008 0.00094 2.77317 R2 2.08324 -0.00003 -0.00065 -0.00010 -0.00075 2.08248 R3 2.08434 0.00008 0.00065 0.00005 0.00070 2.08505 R4 2.06071 -0.00002 -0.00012 0.00007 -0.00004 2.06067 R5 2.77725 -0.00013 -0.00048 -0.00015 -0.00063 2.77662 R6 2.77309 -0.00007 -0.00077 0.00027 -0.00050 2.77259 R7 2.06249 0.00000 0.00009 0.00004 0.00013 2.06262 R8 2.09126 0.00005 0.00045 0.00024 0.00069 2.09195 R9 2.07641 -0.00001 -0.00035 -0.00020 -0.00054 2.07586 R10 2.89542 0.00022 0.00134 0.00035 0.00169 2.89711 R11 2.08685 -0.00002 -0.00097 -0.00021 -0.00118 2.08567 R12 2.10723 -0.00004 0.00088 -0.00009 0.00079 2.10802 R13 2.89770 -0.00005 -0.00023 -0.00013 -0.00036 2.89734 R14 2.07249 -0.00003 -0.00023 -0.00007 -0.00030 2.07220 R15 2.07434 -0.00000 0.00001 0.00002 0.00003 2.07437 R16 2.06569 0.00002 0.00007 0.00003 0.00009 2.06578 R17 2.07030 0.00001 -0.00004 0.00005 0.00001 2.07030 R18 2.07053 -0.00002 -0.00002 -0.00003 -0.00005 2.07048 A1 1.90225 0.00001 0.00289 -0.00012 0.00278 1.90503 A2 1.90124 -0.00015 -0.00345 0.00017 -0.00328 1.89796 A3 1.99305 0.00003 -0.00039 0.00003 -0.00036 1.99269 A4 1.80597 0.00001 0.00080 0.00000 0.00081 1.80678 A5 1.93023 0.00006 0.00168 0.00041 0.00209 1.93232 A6 1.92157 0.00002 -0.00146 -0.00051 -0.00197 1.91960 A7 2.08354 -0.00007 -0.00064 0.00017 -0.00047 2.08307 A8 2.11517 -0.00011 -0.00046 -0.00014 -0.00059 2.11458 A9 2.08446 0.00019 0.00109 -0.00004 0.00105 2.08551 A10 1.99434 0.00004 0.00017 0.00005 0.00021 1.99455 A11 1.85946 -0.00006 -0.00248 -0.00114 -0.00363 1.85584 A12 1.93603 -0.00002 0.00187 0.00092 0.00278 1.93881 A13 1.89781 0.00000 -0.00154 -0.00064 -0.00219 1.89562 A14 1.94557 0.00000 0.00090 0.00056 0.00146 1.94703 A15 1.81967 0.00003 0.00089 0.00012 0.00102 1.82068 A16 2.10181 0.00005 -0.00034 -0.00002 -0.00039 2.10143 A17 1.88348 0.00005 0.00362 0.00117 0.00479 1.88827 A18 1.78420 0.00003 -0.00427 -0.00015 -0.00444 1.77976 A19 1.96436 -0.00011 0.00044 -0.00049 -0.00006 1.96430 A20 1.92990 -0.00008 -0.00224 -0.00081 -0.00307 1.92682 A21 1.76212 0.00009 0.00292 0.00036 0.00330 1.76541 A22 1.94625 -0.00002 0.00004 -0.00026 -0.00022 1.94603 A23 1.91853 0.00004 0.00070 0.00024 0.00095 1.91947 A24 1.90511 -0.00005 -0.00157 -0.00037 -0.00194 1.90317 A25 1.91343 -0.00001 0.00031 -0.00000 0.00031 1.91373 A26 1.91384 0.00004 0.00023 0.00025 0.00048 1.91432 A27 1.86488 0.00000 0.00029 0.00016 0.00045 1.86533 A28 1.92271 -0.00000 -0.00027 0.00008 -0.00018 1.92253 A29 1.94484 0.00004 0.00026 0.00004 0.00030 1.94514 A30 1.94571 -0.00001 0.00002 0.00004 0.00006 1.94577 A31 1.87998 -0.00003 -0.00007 -0.00024 -0.00031 1.87967 A32 1.88017 0.00001 0.00006 0.00011 0.00018 1.88034 A33 1.88793 -0.00001 -0.00001 -0.00004 -0.00005 1.88788 D1 2.16508 0.00006 0.00852 0.00213 0.01065 2.17574 D2 -0.98079 0.00006 0.00708 0.00145 0.00854 -0.97225 D3 -2.15905 0.00000 0.00918 0.00216 0.01134 -2.14771 D4 0.97826 0.00000 0.00774 0.00149 0.00922 0.98748 D5 -0.00304 -0.00006 0.00436 0.00165 0.00601 0.00297 D6 3.13427 -0.00006 0.00291 0.00098 0.00389 3.13816 D7 3.00134 0.00003 -0.01006 -0.00130 -0.01137 2.98997 D8 -1.18579 0.00001 -0.01363 -0.00287 -0.01649 -1.20228 D9 0.78417 0.00000 -0.01301 -0.00290 -0.01592 0.76825 D10 -0.13605 0.00003 -0.00864 -0.00064 -0.00928 -0.14533 D11 1.96001 0.00001 -0.01221 -0.00220 -0.01440 1.94561 D12 -2.35322 0.00000 -0.01159 -0.00223 -0.01383 -2.36705 D13 0.19260 0.00002 0.01812 0.00370 0.02182 0.21442 D14 2.48055 -0.00004 0.02227 0.00419 0.02648 2.50702 D15 -1.95373 0.00008 0.02494 0.00491 0.02983 -1.92389 D16 -2.95328 0.00002 0.01667 0.00302 0.01970 -2.93358 D17 -0.66533 -0.00005 0.02082 0.00352 0.02435 -0.64098 D18 1.18358 0.00008 0.02349 0.00423 0.02771 1.21129 D19 -3.12357 0.00002 0.00635 0.00128 0.00763 -3.11594 D20 -0.99773 0.00002 0.00725 0.00127 0.00852 -0.98922 D21 1.04239 0.00001 0.00709 0.00139 0.00847 1.05086 D22 0.90711 0.00001 0.00066 0.00003 0.00070 0.90781 D23 3.03295 0.00001 0.00157 0.00002 0.00159 3.03454 D24 -1.21012 0.00001 0.00141 0.00013 0.00154 -1.20857 D25 -1.04893 0.00002 -0.00182 0.00036 -0.00146 -1.05039 D26 1.07690 0.00002 -0.00092 0.00034 -0.00057 1.07633 D27 3.11702 0.00001 -0.00107 0.00046 -0.00061 3.11641 D28 -3.13104 0.00004 0.00287 0.00134 0.00422 -3.12682 D29 -1.04544 0.00003 0.00278 0.00112 0.00390 -1.04154 D30 1.06575 0.00003 0.00296 0.00112 0.00408 1.06984 D31 1.02336 0.00001 0.00175 0.00121 0.00296 1.02632 D32 3.10896 -0.00000 0.00165 0.00099 0.00264 3.11160 D33 -1.06303 0.00000 0.00183 0.00100 0.00282 -1.06020 D34 -1.01890 -0.00001 0.00108 0.00088 0.00195 -1.01695 D35 1.06670 -0.00002 0.00098 0.00066 0.00164 1.06833 D36 -3.10529 -0.00002 0.00116 0.00066 0.00182 -3.10347 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.054506 0.001800 NO RMS Displacement 0.017518 0.001200 NO Predicted change in Energy=-2.887672D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010435 0.145399 0.034711 2 6 0 0.029916 0.004778 1.495329 3 6 0 1.315665 -0.168286 2.185124 4 1 0 1.251837 -0.115043 3.273445 5 1 0 1.688413 -1.171398 1.901741 6 1 0 2.072005 0.523944 1.790828 7 6 0 -1.210439 0.042015 2.278129 8 6 0 -2.571860 -0.052772 1.579635 9 6 0 -3.726487 0.042622 2.583857 10 1 0 -4.684903 -0.042343 2.064981 11 1 0 -3.678023 -0.760443 3.327485 12 1 0 -3.718268 1.000927 3.114930 13 1 0 -2.666019 0.744500 0.832686 14 1 0 -2.630867 -1.005624 1.037831 15 1 0 -1.112496 -0.673094 3.113085 16 1 0 -1.115947 1.015104 2.815293 17 1 0 -0.655292 -0.621351 -0.393439 18 1 0 -0.489573 1.094464 -0.223493 19 1 0 0.995589 0.104435 -0.431008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467501 0.000000 3 C 2.535015 1.469326 0.000000 4 H 3.478263 2.160821 1.091491 0.000000 5 H 2.834672 2.073444 1.107014 1.785513 0.000000 6 H 2.734468 2.127670 1.098499 1.810838 1.741731 7 C 2.556197 1.467189 2.536549 2.660475 3.165024 8 C 3.015677 2.603778 3.936091 4.182527 4.416447 9 C 4.524742 3.911124 5.062289 5.028330 5.591088 10 H 5.118930 4.749341 6.003092 6.058924 6.474609 11 H 5.026692 4.206087 5.156797 4.972221 5.567788 12 H 4.911507 4.202892 5.250912 5.096318 5.951724 13 H 2.856412 2.873038 4.303031 4.695287 4.875922 14 H 3.050833 2.882704 4.194345 4.567986 4.407947 15 H 3.377468 2.093263 2.648001 2.434586 3.092047 16 H 3.123581 2.018927 2.776736 2.663370 3.671485 17 H 1.102003 2.104517 3.277029 4.164076 3.326162 18 H 1.103359 2.100389 3.264178 4.089498 3.793992 19 H 1.090459 2.157135 2.649712 3.719787 2.747631 6 7 8 9 10 6 H 0.000000 7 C 3.353231 0.000000 8 C 4.684302 1.533083 0.000000 9 C 5.872229 2.534554 1.533208 0.000000 10 H 6.786136 3.482017 2.168091 1.093166 0.000000 11 H 6.088824 2.798938 2.186179 1.095557 1.767312 12 H 5.958861 2.812286 2.186702 1.095653 1.767820 13 H 4.838962 2.168295 1.096558 2.164215 2.492703 14 H 5.002358 2.157197 1.097707 2.165502 2.490384 15 H 3.649974 1.103687 2.205904 2.761390 3.776037 16 H 3.384347 1.115517 2.187897 2.795389 3.797184 17 H 3.677073 2.808116 2.808831 4.328671 4.755717 18 H 3.308272 2.808097 2.983846 4.411938 4.912254 19 H 2.504239 3.494264 4.098060 5.602788 6.206408 11 12 13 14 15 11 H 0.000000 12 H 1.774605 0.000000 13 H 3.084320 2.526187 0.000000 14 H 2.529657 3.085940 1.762457 0.000000 15 H 2.575951 3.097159 3.102133 2.592818 0.000000 16 H 3.158978 2.619553 2.531142 3.088316 1.714265 17 H 4.795990 4.931760 2.722490 2.469635 3.536584 18 H 5.120189 4.645244 2.444362 3.253683 3.826885 19 H 6.059450 5.966391 3.926064 4.067051 4.196329 16 17 18 19 16 H 0.000000 17 H 3.631274 0.000000 18 H 3.103685 1.732157 0.000000 19 H 3.978238 1.803770 1.796921 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405400 1.393275 0.037427 2 6 0 1.101819 -0.042395 0.021664 3 6 0 2.204515 -1.010984 -0.047739 4 1 0 1.899562 -2.049221 0.095160 5 1 0 2.645978 -0.908249 -1.057707 6 1 0 3.019079 -0.732031 0.634442 7 6 0 -0.281930 -0.526380 0.081989 8 6 0 -1.452432 0.443155 -0.118694 9 6 0 -2.802704 -0.269521 0.021252 10 1 0 -3.620407 0.437738 -0.140484 11 1 0 -2.908681 -1.074907 -0.713844 12 1 0 -2.927163 -0.700726 1.020765 13 1 0 -1.390175 1.261300 0.608769 14 1 0 -1.375181 0.896452 -1.115446 15 1 0 -0.361297 -1.423430 -0.556076 16 1 0 -0.323861 -0.981156 1.099731 17 1 0 0.863118 1.886500 -0.785415 18 1 0 0.961081 1.839717 0.943336 19 1 0 2.469934 1.625111 -0.008626 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9437689 1.7585404 1.4693242 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.8362388650 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 116 RedAO= T EigKep= 3.07D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611650/Gau-3498.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 0.002325 -0.000244 0.000039 Ang= 0.27 deg. 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. 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) = -236.186769307 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000805 -0.000014223 0.000003654 2 6 0.000075423 -0.000004850 0.000005656 3 6 -0.000049441 0.000042753 0.000012833 4 1 -0.000004027 -0.000012689 -0.000004235 5 1 0.000003839 -0.000024534 -0.000012349 6 1 -0.000002617 -0.000001707 -0.000007345 7 6 0.000089613 0.000070186 0.000070694 8 6 -0.000064748 -0.000007944 -0.000029685 9 6 0.000022098 0.000014108 -0.000013255 10 1 -0.000004951 -0.000007442 0.000006300 11 1 -0.000008052 -0.000005551 0.000007346 12 1 0.000002680 -0.000002146 -0.000001751 13 1 0.000002993 0.000000030 0.000002110 14 1 0.000001269 0.000001718 0.000002862 15 1 -0.000014355 -0.000026952 -0.000023655 16 1 -0.000026865 -0.000022441 -0.000020749 17 1 -0.000013946 0.000006716 0.000001778 18 1 0.000001116 -0.000014335 -0.000008362 19 1 -0.000009224 0.000009304 0.000008153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089613 RMS 0.000026356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056032 RMS 0.000012726 Search for a local minimum. Step number 22 out of a maximum of 97 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 11 12 13 14 15 16 17 18 19 20 21 22 DE= -2.73D-06 DEPred=-2.89D-06 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 7.64D-02 DXNew= 8.3103D-01 2.2917D-01 Trust test= 9.47D-01 RLast= 7.64D-02 DXMaxT set to 4.94D-01 ITU= 1 1 1 1 0 0 1 1 1 1 1 1 -1 1 1 -1 1 -1 1 1 ITU= 1 0 Eigenvalues --- 0.00041 0.00059 0.00258 0.00308 0.00341 Eigenvalues --- 0.01730 0.02863 0.03605 0.04763 0.04882 Eigenvalues --- 0.05154 0.05409 0.05577 0.05981 0.07103 Eigenvalues --- 0.07764 0.08167 0.10351 0.11939 0.13656 Eigenvalues --- 0.14565 0.15604 0.15800 0.15935 0.16002 Eigenvalues --- 0.16010 0.16096 0.16202 0.16355 0.21794 Eigenvalues --- 0.22429 0.23688 0.26700 0.28666 0.29149 Eigenvalues --- 0.29632 0.31642 0.32227 0.32511 0.32849 Eigenvalues --- 0.33035 0.33369 0.33690 0.34128 0.34156 Eigenvalues --- 0.34350 0.34363 0.34465 0.34873 0.37750 Eigenvalues --- 0.38459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.93308799D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.00325 -0.17944 -0.12579 0.26402 0.03795 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00737673 RMS(Int)= 0.00002358 Iteration 2 RMS(Cart)= 0.00002608 RMS(Int)= 0.00000558 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77317 -0.00001 -0.00023 0.00003 -0.00020 2.77298 R2 2.08248 0.00000 0.00005 0.00002 0.00007 2.08255 R3 2.08505 -0.00001 0.00009 -0.00009 0.00000 2.08505 R4 2.06067 -0.00001 -0.00001 -0.00002 -0.00003 2.06064 R5 2.77662 -0.00005 0.00005 -0.00008 -0.00003 2.77659 R6 2.77259 0.00000 0.00013 -0.00001 0.00012 2.77270 R7 2.06262 -0.00000 -0.00007 -0.00002 -0.00008 2.06254 R8 2.09195 0.00003 -0.00032 0.00005 -0.00027 2.09168 R9 2.07586 -0.00000 0.00035 0.00001 0.00036 2.07622 R10 2.89711 0.00006 -0.00017 0.00011 -0.00007 2.89704 R11 2.08567 -0.00000 0.00055 -0.00003 0.00052 2.08619 R12 2.10802 -0.00003 -0.00057 -0.00004 -0.00060 2.10742 R13 2.89734 -0.00001 0.00002 -0.00002 0.00000 2.89735 R14 2.07220 -0.00000 0.00007 -0.00001 0.00007 2.07226 R15 2.07437 -0.00000 -0.00003 -0.00000 -0.00003 2.07433 R16 2.06578 0.00000 0.00000 -0.00000 -0.00000 2.06578 R17 2.07030 0.00001 0.00003 0.00001 0.00004 2.07034 R18 2.07048 -0.00000 -0.00002 0.00001 -0.00001 2.07047 A1 1.90503 -0.00000 -0.00010 -0.00007 -0.00018 1.90485 A2 1.89796 0.00001 -0.00028 0.00024 -0.00004 1.89792 A3 1.99269 -0.00000 0.00036 -0.00014 0.00021 1.99291 A4 1.80678 -0.00001 -0.00040 0.00003 -0.00036 1.80642 A5 1.93232 0.00001 0.00015 -0.00007 0.00008 1.93240 A6 1.91960 -0.00001 0.00019 0.00004 0.00023 1.91983 A7 2.08307 0.00003 -0.00002 0.00001 -0.00001 2.08307 A8 2.11458 -0.00003 0.00001 0.00002 0.00003 2.11461 A9 2.08551 -0.00000 0.00001 -0.00003 -0.00002 2.08549 A10 1.99455 0.00000 0.00016 0.00003 0.00020 1.99475 A11 1.85584 -0.00001 0.00177 -0.00004 0.00173 1.85757 A12 1.93881 -0.00000 -0.00174 -0.00004 -0.00177 1.93704 A13 1.89562 0.00000 0.00132 0.00003 0.00136 1.89697 A14 1.94703 0.00001 -0.00086 0.00007 -0.00078 1.94625 A15 1.82068 0.00000 -0.00050 -0.00006 -0.00057 1.82012 A16 2.10143 -0.00000 0.00026 -0.00006 0.00022 2.10164 A17 1.88827 0.00000 -0.00231 -0.00003 -0.00233 1.88593 A18 1.77976 0.00002 0.00279 0.00008 0.00289 1.78265 A19 1.96430 -0.00002 -0.00088 -0.00004 -0.00091 1.96339 A20 1.92682 -0.00002 0.00097 0.00001 0.00100 1.92782 A21 1.76541 0.00002 -0.00065 0.00007 -0.00059 1.76482 A22 1.94603 -0.00002 -0.00008 -0.00004 -0.00012 1.94591 A23 1.91947 0.00000 -0.00020 -0.00001 -0.00021 1.91926 A24 1.90317 0.00000 0.00044 0.00002 0.00046 1.90362 A25 1.91373 0.00000 -0.00004 -0.00000 -0.00004 1.91369 A26 1.91432 0.00001 -0.00007 0.00001 -0.00005 1.91427 A27 1.86533 -0.00000 -0.00005 0.00002 -0.00003 1.86530 A28 1.92253 0.00001 0.00007 0.00005 0.00012 1.92265 A29 1.94514 0.00001 0.00003 0.00003 0.00006 1.94519 A30 1.94577 -0.00001 -0.00002 -0.00003 -0.00005 1.94571 A31 1.87967 -0.00001 -0.00008 -0.00002 -0.00010 1.87957 A32 1.88034 0.00000 0.00002 -0.00002 0.00000 1.88034 A33 1.88788 -0.00000 -0.00003 -0.00001 -0.00003 1.88785 D1 2.17574 0.00000 0.00062 -0.00025 0.00036 2.17610 D2 -0.97225 0.00001 0.00077 0.00014 0.00091 -0.97134 D3 -2.14771 -0.00001 -0.00004 -0.00013 -0.00018 -2.14789 D4 0.98748 -0.00000 0.00011 0.00027 0.00037 0.98785 D5 0.00297 -0.00001 0.00024 0.00000 0.00024 0.00321 D6 3.13816 0.00000 0.00039 0.00040 0.00079 3.13895 D7 2.98997 0.00001 0.00711 0.00022 0.00734 2.99731 D8 -1.20228 0.00001 0.01011 0.00025 0.01035 -1.19193 D9 0.76825 0.00000 0.00963 0.00013 0.00976 0.77801 D10 -0.14533 0.00001 0.00696 -0.00017 0.00680 -0.13853 D11 1.94561 -0.00000 0.00996 -0.00015 0.00981 1.95541 D12 -2.36705 -0.00001 0.00948 -0.00026 0.00922 -2.35783 D13 0.21442 -0.00000 -0.00994 -0.00012 -0.01006 0.20436 D14 2.50702 -0.00002 -0.01343 -0.00027 -0.01371 2.49332 D15 -1.92389 0.00001 -0.01378 -0.00016 -0.01393 -1.93782 D16 -2.93358 0.00000 -0.00979 0.00028 -0.00951 -2.94309 D17 -0.64098 -0.00002 -0.01328 0.00013 -0.01316 -0.65413 D18 1.21129 0.00001 -0.01363 0.00024 -0.01338 1.19791 D19 -3.11594 -0.00001 -0.00078 -0.00008 -0.00086 -3.11680 D20 -0.98922 -0.00001 -0.00103 -0.00011 -0.00114 -0.99036 D21 1.05086 -0.00001 -0.00094 -0.00008 -0.00102 1.04984 D22 0.90781 0.00001 0.00345 0.00007 0.00352 0.91133 D23 3.03454 0.00000 0.00320 0.00003 0.00324 3.03778 D24 -1.20857 0.00001 0.00329 0.00006 0.00335 -1.20522 D25 -1.05039 0.00001 0.00416 -0.00000 0.00415 -1.04624 D26 1.07633 0.00000 0.00392 -0.00004 0.00388 1.08021 D27 3.11641 0.00001 0.00400 -0.00001 0.00399 3.12040 D28 -3.12682 0.00000 -0.00031 0.00008 -0.00023 -3.12706 D29 -1.04154 0.00000 -0.00034 0.00010 -0.00024 -1.04179 D30 1.06984 0.00000 -0.00037 0.00009 -0.00028 1.06956 D31 1.02632 0.00000 0.00002 0.00012 0.00014 1.02646 D32 3.11160 0.00000 -0.00001 0.00014 0.00013 3.11173 D33 -1.06020 0.00000 -0.00004 0.00013 0.00009 -1.06011 D34 -1.01695 0.00000 0.00014 0.00009 0.00023 -1.01672 D35 1.06833 -0.00000 0.00011 0.00011 0.00022 1.06855 D36 -3.10347 -0.00000 0.00009 0.00010 0.00018 -3.10329 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.023105 0.001800 NO RMS Displacement 0.007377 0.001200 NO Predicted change in Energy=-1.465127D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010109 0.138527 0.034300 2 6 0 0.029918 0.003457 1.495332 3 6 0 1.316057 -0.163997 2.185748 4 1 0 1.251239 -0.114055 3.274124 5 1 0 1.697859 -1.162474 1.898635 6 1 0 2.066831 0.536170 1.794310 7 6 0 -1.210613 0.040046 2.278003 8 6 0 -2.572189 -0.048024 1.579013 9 6 0 -3.726510 0.044274 2.583879 10 1 0 -4.685225 -0.035555 2.064743 11 1 0 -3.679858 -0.763115 3.322960 12 1 0 -3.715996 0.999515 3.120394 13 1 0 -2.664566 0.753821 0.836701 14 1 0 -2.633587 -0.997541 1.031681 15 1 0 -1.113761 -0.682808 3.106759 16 1 0 -1.114791 1.007562 2.824260 17 1 0 -0.654171 -0.631239 -0.390765 18 1 0 -0.492287 1.085362 -0.227431 19 1 0 0.995224 0.097910 -0.431495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467396 0.000000 3 C 2.534906 1.469309 0.000000 4 H 3.478600 2.160910 1.091447 0.000000 5 H 2.831404 2.074627 1.106871 1.786230 0.000000 6 H 2.736030 2.126543 1.098690 1.810479 1.741384 7 C 2.556181 1.467252 2.536574 2.660210 3.170045 8 C 3.014830 2.603961 3.937009 4.182865 4.424644 9 C 4.524550 3.911182 5.062545 5.027871 5.599069 10 H 5.118512 4.749560 6.003876 6.058908 6.483926 11 H 5.024350 4.205983 5.158620 4.973869 5.577457 12 H 4.914177 4.202954 5.248703 5.092847 5.956233 13 H 2.859427 2.873515 4.302055 4.693375 4.881665 14 H 3.045414 2.882921 4.198376 4.571758 4.420435 15 H 3.373081 2.091807 2.649801 2.438178 3.097555 16 H 3.131213 2.021047 2.772953 2.656784 3.671081 17 H 1.102038 2.104325 3.276971 4.162869 3.324998 18 H 1.103359 2.100269 3.264114 4.091377 3.790734 19 H 1.090443 2.157174 2.649809 3.720495 2.740761 6 7 8 9 10 6 H 0.000000 7 C 3.349886 0.000000 8 C 4.680614 1.533047 0.000000 9 C 5.867553 2.534426 1.533209 0.000000 10 H 6.781613 3.481972 2.168181 1.093165 0.000000 11 H 6.086817 2.798959 2.186237 1.095579 1.767263 12 H 5.950990 2.811965 2.186661 1.095648 1.767817 13 H 4.832237 2.168135 1.096593 2.164212 2.492842 14 H 5.002780 2.157490 1.097691 2.165451 2.490351 15 H 3.650287 1.103963 2.205442 2.761975 3.776254 16 H 3.377236 1.115197 2.188358 2.794062 3.796440 17 H 3.679844 2.807593 2.810509 4.329445 4.757494 18 H 3.307285 2.808180 2.978892 4.409934 4.908283 19 H 2.508909 3.494344 4.097545 5.602689 6.206167 11 12 13 14 15 11 H 0.000000 12 H 1.774599 0.000000 13 H 3.084379 2.526089 0.000000 14 H 2.529742 3.085865 1.762455 0.000000 15 H 2.576440 3.098713 3.101946 2.591308 0.000000 16 H 3.156512 2.618020 2.533096 3.088773 1.713814 17 H 4.792069 4.935825 2.732536 2.464877 3.527968 18 H 5.116908 4.648398 2.441535 3.241761 3.824850 19 H 6.057531 5.968618 3.928435 4.063147 4.192443 16 17 18 19 16 H 0.000000 17 H 3.637887 0.000000 18 H 3.115506 1.731936 0.000000 19 H 3.984917 1.803835 1.797051 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404980 1.393269 0.035822 2 6 0 1.101873 -0.042402 0.020771 3 6 0 2.204981 -1.010712 -0.045539 4 1 0 1.899259 -2.049601 0.090476 5 1 0 2.656561 -0.902540 -1.050297 6 1 0 3.012921 -0.734672 0.645948 7 6 0 -0.281932 -0.526785 0.078087 8 6 0 -1.452689 0.444238 -0.113427 9 6 0 -2.802672 -0.270157 0.020422 10 1 0 -3.620760 0.438210 -0.134367 11 1 0 -2.908751 -1.068717 -0.722103 12 1 0 -2.926508 -0.710716 1.015920 13 1 0 -1.390383 1.255514 0.621737 14 1 0 -1.376146 0.906998 -1.105858 15 1 0 -0.360310 -1.416170 -0.571210 16 1 0 -0.324957 -0.994508 1.089545 17 1 0 0.863812 1.885484 -0.788405 18 1 0 0.958549 1.840405 0.940350 19 1 0 2.469459 1.625606 -0.008546 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9455851 1.7585826 1.4690939 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.8372123922 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 116 RedAO= T EigKep= 3.06D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611650/Gau-3498.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001093 0.000102 -0.000083 Ang= -0.13 deg. 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. 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) = -236.186769411 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018196 0.000014477 0.000009838 2 6 0.000004592 -0.000008411 -0.000027695 3 6 -0.000009920 0.000019863 0.000016749 4 1 -0.000001893 -0.000002878 -0.000004851 5 1 0.000004441 -0.000001099 -0.000008014 6 1 0.000006813 -0.000011436 -0.000005091 7 6 -0.000015466 -0.000024508 0.000010158 8 6 0.000009714 0.000007569 0.000000213 9 6 0.000002004 -0.000000544 -0.000003058 10 1 -0.000001061 0.000000811 0.000002020 11 1 -0.000000205 0.000000452 0.000000498 12 1 -0.000000670 0.000001065 0.000000611 13 1 -0.000001199 -0.000000701 0.000000349 14 1 0.000001448 -0.000001872 -0.000001704 15 1 -0.000005194 0.000014028 0.000007944 16 1 -0.000000332 -0.000001915 -0.000000339 17 1 -0.000008375 0.000002114 0.000004406 18 1 -0.000003283 -0.000005929 -0.000000895 19 1 0.000000390 -0.000001088 -0.000001139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027695 RMS 0.000008538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017998 RMS 0.000004527 Search for a local minimum. Step number 23 out of a maximum of 97 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 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.03D-07 DEPred=-1.47D-07 R= 7.05D-01 Trust test= 7.05D-01 RLast= 3.90D-02 DXMaxT set to 4.94D-01 ITU= 0 1 1 1 1 0 0 1 1 1 1 1 1 -1 1 1 -1 1 -1 1 ITU= 1 1 0 Eigenvalues --- 0.00049 0.00060 0.00266 0.00307 0.00342 Eigenvalues --- 0.01762 0.02872 0.03609 0.04778 0.04924 Eigenvalues --- 0.05321 0.05409 0.05576 0.05922 0.07077 Eigenvalues --- 0.07753 0.08163 0.10101 0.11936 0.13652 Eigenvalues --- 0.14537 0.15642 0.15785 0.15952 0.15975 Eigenvalues --- 0.16003 0.16037 0.16175 0.16358 0.21738 Eigenvalues --- 0.22461 0.23777 0.26338 0.28822 0.29199 Eigenvalues --- 0.29633 0.31593 0.32228 0.32409 0.32834 Eigenvalues --- 0.33005 0.33360 0.33698 0.34126 0.34156 Eigenvalues --- 0.34350 0.34359 0.34466 0.34972 0.37859 Eigenvalues --- 0.38181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.64426645D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77044 0.42483 -0.54423 0.39628 -0.04731 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00353683 RMS(Int)= 0.00000524 Iteration 2 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77298 -0.00001 0.00009 -0.00003 0.00005 2.77303 R2 2.08255 0.00000 -0.00001 0.00000 -0.00001 2.08254 R3 2.08505 -0.00000 -0.00004 0.00001 -0.00002 2.08503 R4 2.06064 0.00000 0.00002 -0.00002 -0.00000 2.06063 R5 2.77659 -0.00000 -0.00004 -0.00004 -0.00008 2.77651 R6 2.77270 0.00002 0.00001 -0.00002 -0.00001 2.77270 R7 2.06254 -0.00000 0.00004 -0.00002 0.00002 2.06256 R8 2.09168 0.00000 0.00018 0.00002 0.00020 2.09188 R9 2.07622 -0.00000 -0.00020 0.00002 -0.00018 2.07605 R10 2.89704 -0.00001 0.00011 0.00004 0.00015 2.89719 R11 2.08619 -0.00000 -0.00025 -0.00001 -0.00026 2.08593 R12 2.10742 -0.00000 0.00021 -0.00001 0.00021 2.10762 R13 2.89735 0.00000 -0.00003 -0.00000 -0.00003 2.89732 R14 2.07226 -0.00000 -0.00004 0.00000 -0.00004 2.07222 R15 2.07433 0.00000 0.00002 -0.00000 0.00001 2.07435 R16 2.06578 -0.00000 0.00001 -0.00000 0.00001 2.06579 R17 2.07034 0.00000 -0.00000 0.00000 -0.00000 2.07034 R18 2.07047 0.00000 -0.00000 0.00000 0.00000 2.07047 A1 1.90485 -0.00001 -0.00009 0.00006 -0.00003 1.90482 A2 1.89792 0.00000 0.00022 -0.00011 0.00011 1.89803 A3 1.99291 0.00000 -0.00008 0.00002 -0.00006 1.99285 A4 1.80642 -0.00000 0.00011 -0.00007 0.00004 1.80646 A5 1.93240 0.00000 -0.00001 0.00005 0.00004 1.93244 A6 1.91983 0.00000 -0.00013 0.00003 -0.00009 1.91974 A7 2.08307 -0.00000 0.00007 0.00001 0.00008 2.08315 A8 2.11461 0.00000 -0.00005 -0.00002 -0.00008 2.11453 A9 2.08549 0.00000 -0.00002 0.00002 0.00000 2.08549 A10 1.99475 -0.00000 -0.00008 0.00002 -0.00006 1.99469 A11 1.85757 -0.00000 -0.00099 0.00003 -0.00096 1.85661 A12 1.93704 0.00001 0.00095 -0.00004 0.00090 1.93794 A13 1.89697 0.00000 -0.00072 0.00005 -0.00067 1.89631 A14 1.94625 0.00000 0.00048 0.00001 0.00050 1.94675 A15 1.82012 -0.00001 0.00026 -0.00008 0.00018 1.82029 A16 2.10164 -0.00001 -0.00010 -0.00005 -0.00015 2.10150 A17 1.88593 0.00001 0.00118 -0.00004 0.00114 1.88707 A18 1.78265 0.00000 -0.00119 -0.00001 -0.00119 1.78146 A19 1.96339 0.00000 0.00026 0.00003 0.00029 1.96368 A20 1.92782 0.00000 -0.00057 0.00001 -0.00056 1.92727 A21 1.76482 -0.00001 0.00032 0.00008 0.00040 1.76522 A22 1.94591 -0.00000 -0.00001 -0.00001 -0.00002 1.94589 A23 1.91926 0.00000 0.00014 -0.00001 0.00013 1.91939 A24 1.90362 -0.00000 -0.00025 0.00002 -0.00023 1.90339 A25 1.91369 -0.00000 0.00002 0.00001 0.00003 1.91372 A26 1.91427 0.00000 0.00007 -0.00001 0.00006 1.91433 A27 1.86530 -0.00000 0.00004 -0.00000 0.00004 1.86534 A28 1.92265 0.00000 -0.00002 0.00002 -0.00000 1.92265 A29 1.94519 -0.00000 -0.00001 0.00001 0.00001 1.94520 A30 1.94571 0.00000 0.00002 -0.00001 0.00001 1.94572 A31 1.87957 -0.00000 -0.00002 0.00000 -0.00002 1.87955 A32 1.88034 -0.00000 0.00002 -0.00001 0.00001 1.88035 A33 1.88785 -0.00000 0.00000 -0.00000 0.00000 1.88785 D1 2.17610 0.00001 -0.00039 -0.00001 -0.00040 2.17570 D2 -0.97134 0.00000 -0.00054 0.00007 -0.00047 -0.97181 D3 -2.14789 -0.00000 -0.00019 -0.00012 -0.00031 -2.14820 D4 0.98785 -0.00000 -0.00034 -0.00004 -0.00038 0.98747 D5 0.00321 0.00000 -0.00024 -0.00014 -0.00038 0.00282 D6 3.13895 0.00000 -0.00039 -0.00007 -0.00045 3.13849 D7 2.99731 0.00000 -0.00317 -0.00001 -0.00319 2.99413 D8 -1.19193 0.00000 -0.00480 0.00009 -0.00472 -1.19665 D9 0.77801 -0.00001 -0.00458 -0.00001 -0.00459 0.77342 D10 -0.13853 0.00000 -0.00303 -0.00009 -0.00312 -0.14165 D11 1.95541 0.00000 -0.00466 0.00001 -0.00465 1.95077 D12 -2.35783 -0.00001 -0.00443 -0.00009 -0.00452 -2.36235 D13 0.20436 0.00000 0.00474 -0.00002 0.00472 0.20908 D14 2.49332 0.00001 0.00629 -0.00007 0.00622 2.49954 D15 -1.93782 0.00000 0.00654 -0.00000 0.00654 -1.93128 D16 -2.94309 -0.00000 0.00459 0.00005 0.00464 -2.93845 D17 -0.65413 0.00000 0.00615 0.00000 0.00615 -0.64798 D18 1.19791 0.00000 0.00640 0.00007 0.00647 1.20438 D19 -3.11680 0.00000 0.00052 0.00000 0.00053 -3.11628 D20 -0.99036 0.00000 0.00063 0.00000 0.00064 -0.98972 D21 1.04984 0.00000 0.00061 0.00001 0.00062 1.05045 D22 0.91133 -0.00000 -0.00149 0.00009 -0.00140 0.90993 D23 3.03778 -0.00000 -0.00138 0.00009 -0.00129 3.03649 D24 -1.20522 -0.00000 -0.00140 0.00009 -0.00130 -1.20652 D25 -1.04624 0.00000 -0.00168 -0.00003 -0.00171 -1.04795 D26 1.08021 -0.00000 -0.00157 -0.00003 -0.00161 1.07861 D27 3.12040 -0.00000 -0.00160 -0.00003 -0.00162 3.11878 D28 -3.12706 0.00000 0.00038 -0.00001 0.00037 -3.12669 D29 -1.04179 0.00000 0.00034 0.00001 0.00034 -1.04144 D30 1.06956 0.00000 0.00035 0.00001 0.00035 1.06991 D31 1.02646 -0.00000 0.00020 -0.00000 0.00020 1.02666 D32 3.11173 0.00000 0.00016 0.00002 0.00018 3.11191 D33 -1.06011 -0.00000 0.00017 0.00002 0.00019 -1.05992 D34 -1.01672 -0.00000 0.00010 0.00000 0.00010 -1.01661 D35 1.06855 -0.00000 0.00006 0.00002 0.00008 1.06864 D36 -3.10329 -0.00000 0.00007 0.00002 0.00009 -3.10320 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.011101 0.001800 NO RMS Displacement 0.003537 0.001200 NO Predicted change in Energy=-8.087262D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010247 0.141878 0.034558 2 6 0 0.029997 0.004206 1.495376 3 6 0 1.315890 -0.166023 2.185478 4 1 0 1.251537 -0.114774 3.273831 5 1 0 1.693281 -1.166731 1.899903 6 1 0 2.069421 0.530296 1.792737 7 6 0 -1.210482 0.041019 2.278111 8 6 0 -2.572000 -0.050298 1.579247 9 6 0 -3.726440 0.043558 2.583807 10 1 0 -4.685047 -0.038998 2.064891 11 1 0 -3.678822 -0.761583 3.325273 12 1 0 -3.717116 1.000393 3.117495 13 1 0 -2.665213 0.749325 0.834674 14 1 0 -2.632222 -1.001455 1.034624 15 1 0 -1.113206 -0.678338 3.109673 16 1 0 -1.115517 1.011108 2.820161 17 1 0 -0.654677 -0.626602 -0.391808 18 1 0 -0.491282 1.089595 -0.225593 19 1 0 0.995335 0.101261 -0.431289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467424 0.000000 3 C 2.534949 1.469265 0.000000 4 H 3.478443 2.160837 1.091458 0.000000 5 H 2.832768 2.073945 1.106975 1.785897 0.000000 6 H 2.735372 2.127075 1.098597 1.810715 1.741512 7 C 2.556146 1.467248 2.536533 2.660313 3.167576 8 C 3.015127 2.603918 3.936571 4.182727 4.420618 9 C 4.524507 3.911144 5.062379 5.028067 5.595168 10 H 5.118667 4.749511 6.003493 6.058903 6.479357 11 H 5.025363 4.205983 5.157613 4.972871 5.572729 12 H 4.912716 4.202917 5.249793 5.094659 5.954104 13 H 2.857842 2.873305 4.302524 4.694367 4.878775 14 H 3.047948 2.882891 4.196428 4.569884 4.414295 15 H 3.375090 2.092542 2.648983 2.436506 3.094906 16 H 3.127697 2.020176 2.774924 2.660145 3.671404 17 H 1.102032 2.104320 3.276839 4.163236 3.325145 18 H 1.103348 2.100366 3.264309 4.090708 3.792237 19 H 1.090441 2.157159 2.649842 3.720245 2.743973 6 7 8 9 10 6 H 0.000000 7 C 3.351529 0.000000 8 C 4.682463 1.533128 0.000000 9 C 5.869814 2.534463 1.533194 0.000000 10 H 6.783879 3.482021 2.168167 1.093168 0.000000 11 H 6.087686 2.798825 2.186228 1.095578 1.767253 12 H 5.954829 2.812148 2.186653 1.095648 1.767824 13 H 4.835558 2.168283 1.096574 2.164204 2.492914 14 H 5.002645 2.157397 1.097698 2.165486 2.490354 15 H 3.650237 1.103826 2.205610 2.761641 3.776026 16 H 3.380919 1.115307 2.188103 2.794447 3.796670 17 H 3.678500 2.807687 2.809503 4.328871 4.756525 18 H 3.308123 2.808077 2.980971 4.410575 4.909960 19 H 2.506796 3.494296 4.097694 5.602614 6.206233 11 12 13 14 15 11 H 0.000000 12 H 1.774599 0.000000 13 H 3.084369 2.526026 0.000000 14 H 2.529819 3.085894 1.762470 0.000000 15 H 2.576004 3.098152 3.102026 2.591841 0.000000 16 H 3.157230 2.618556 2.532242 3.088519 1.714074 17 H 4.793784 4.933645 2.727579 2.466963 3.531755 18 H 5.118195 4.646525 2.442524 3.247194 3.825752 19 H 6.058382 5.967369 3.927118 4.064979 4.194297 16 17 18 19 16 H 0.000000 17 H 3.634724 0.000000 18 H 3.110057 1.731952 0.000000 19 H 3.981890 1.803852 1.796982 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405088 1.393267 0.036611 2 6 0 1.101894 -0.042412 0.021292 3 6 0 2.204780 -1.010800 -0.046576 4 1 0 1.899449 -2.049414 0.092474 5 1 0 2.651499 -0.904970 -1.053867 6 1 0 3.015959 -0.733415 0.640418 7 6 0 -0.281901 -0.526647 0.079965 8 6 0 -1.452552 0.443744 -0.115998 9 6 0 -2.802630 -0.269869 0.020853 10 1 0 -3.620604 0.437837 -0.137534 11 1 0 -2.908589 -1.071923 -0.717913 12 1 0 -2.926798 -0.705698 1.018390 13 1 0 -1.390268 1.258358 0.615439 14 1 0 -1.375662 0.901896 -1.110545 15 1 0 -0.360783 -1.419558 -0.564178 16 1 0 -0.324641 -0.988268 1.094355 17 1 0 0.863386 1.885742 -0.787100 18 1 0 0.959411 1.840217 0.941588 19 1 0 2.469560 1.625504 -0.008407 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9447767 1.7586047 1.4692353 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.8380916122 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 116 RedAO= T EigKep= 3.07D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611650/Gau-3498.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000528 -0.000046 0.000029 Ang= 0.06 deg. 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) = -236.186769495 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001024 0.000004514 0.000001583 2 6 0.000003211 -0.000003221 -0.000004456 3 6 -0.000005057 -0.000001366 0.000002755 4 1 0.000000503 0.000000599 -0.000000554 5 1 0.000001629 0.000000852 -0.000001511 6 1 0.000001709 -0.000001137 -0.000000877 7 6 -0.000002404 0.000001632 0.000006240 8 6 -0.000000233 0.000000444 -0.000000938 9 6 0.000000181 -0.000001011 0.000000558 10 1 -0.000000135 0.000001078 -0.000000093 11 1 0.000000346 0.000000793 -0.000000454 12 1 -0.000000363 0.000000650 0.000000425 13 1 0.000000507 -0.000000049 0.000000764 14 1 0.000000398 0.000000012 -0.000000163 15 1 0.000000355 -0.000000706 -0.000001156 16 1 -0.000001327 0.000000082 -0.000001162 17 1 -0.000000555 0.000000103 -0.000000372 18 1 0.000000110 -0.000001795 0.000000030 19 1 0.000000101 -0.000001474 -0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006240 RMS 0.000001758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004386 RMS 0.000000809 Search for a local minimum. Step number 24 out of a maximum of 97 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 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -8.41D-08 DEPred=-8.09D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.82D-02 DXMaxT set to 4.94D-01 ITU= 0 0 1 1 1 1 0 0 1 1 1 1 1 1 -1 1 1 -1 1 -1 ITU= 1 1 1 0 Eigenvalues --- 0.00047 0.00061 0.00267 0.00307 0.00342 Eigenvalues --- 0.01767 0.02862 0.03610 0.04762 0.04932 Eigenvalues --- 0.05406 0.05511 0.05573 0.05796 0.06935 Eigenvalues --- 0.07664 0.08162 0.09890 0.11938 0.13641 Eigenvalues --- 0.14146 0.15546 0.15808 0.15888 0.15955 Eigenvalues --- 0.16003 0.16036 0.16178 0.16362 0.21710 Eigenvalues --- 0.22510 0.23515 0.26176 0.28885 0.29256 Eigenvalues --- 0.29693 0.31568 0.32182 0.32269 0.32802 Eigenvalues --- 0.32988 0.33353 0.33714 0.34128 0.34153 Eigenvalues --- 0.34342 0.34361 0.34466 0.35019 0.37283 Eigenvalues --- 0.38095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.78222928D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.86643 0.08572 0.05451 -0.00666 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004177 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77303 -0.00000 0.00001 -0.00001 -0.00000 2.77303 R2 2.08254 0.00000 -0.00001 0.00000 -0.00000 2.08254 R3 2.08503 -0.00000 0.00001 -0.00001 0.00000 2.08503 R4 2.06063 0.00000 0.00000 0.00000 0.00000 2.06064 R5 2.77651 -0.00000 0.00001 -0.00001 -0.00000 2.77651 R6 2.77270 0.00000 -0.00001 0.00002 0.00001 2.77271 R7 2.06256 -0.00000 0.00000 -0.00000 -0.00000 2.06256 R8 2.09188 -0.00000 -0.00001 0.00001 -0.00000 2.09188 R9 2.07605 0.00000 0.00000 0.00000 0.00000 2.07605 R10 2.89719 -0.00000 -0.00001 0.00001 -0.00000 2.89719 R11 2.08593 -0.00000 0.00000 -0.00000 0.00000 2.08593 R12 2.10762 -0.00000 0.00001 -0.00001 -0.00000 2.10762 R13 2.89732 0.00000 0.00000 -0.00000 0.00000 2.89732 R14 2.07222 -0.00000 -0.00000 -0.00000 -0.00000 2.07222 R15 2.07435 0.00000 -0.00000 0.00000 0.00000 2.07435 R16 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R17 2.07034 -0.00000 -0.00000 0.00000 -0.00000 2.07034 R18 2.07047 0.00000 0.00000 0.00000 0.00000 2.07048 A1 1.90482 -0.00000 0.00003 -0.00002 0.00002 1.90484 A2 1.89803 0.00000 -0.00003 0.00002 -0.00001 1.89802 A3 1.99285 0.00000 -0.00001 0.00001 0.00000 1.99285 A4 1.80646 -0.00000 0.00002 -0.00002 -0.00000 1.80645 A5 1.93244 -0.00000 0.00000 -0.00000 0.00000 1.93244 A6 1.91974 0.00000 -0.00001 0.00001 -0.00000 1.91973 A7 2.08315 -0.00000 -0.00001 0.00001 -0.00000 2.08314 A8 2.11453 0.00000 0.00001 -0.00000 0.00000 2.11454 A9 2.08549 -0.00000 0.00001 -0.00001 -0.00000 2.08549 A10 1.99469 0.00000 -0.00000 0.00001 0.00001 1.99470 A11 1.85661 0.00000 0.00002 -0.00001 0.00001 1.85663 A12 1.93794 0.00000 -0.00002 0.00001 -0.00001 1.93793 A13 1.89631 0.00000 0.00001 0.00001 0.00002 1.89632 A14 1.94675 -0.00000 -0.00002 0.00001 -0.00001 1.94674 A15 1.82029 -0.00000 0.00001 -0.00003 -0.00002 1.82027 A16 2.10150 -0.00000 0.00001 -0.00001 -0.00001 2.10149 A17 1.88707 -0.00000 -0.00001 -0.00000 -0.00001 1.88706 A18 1.78146 0.00000 -0.00001 0.00003 0.00002 1.78148 A19 1.96368 0.00000 0.00000 -0.00001 -0.00000 1.96368 A20 1.92727 -0.00000 0.00001 -0.00001 -0.00000 1.92726 A21 1.76522 0.00000 -0.00000 0.00001 0.00001 1.76523 A22 1.94589 0.00000 0.00001 -0.00001 0.00000 1.94590 A23 1.91939 -0.00000 -0.00000 -0.00000 -0.00000 1.91938 A24 1.90339 -0.00000 -0.00000 0.00000 -0.00000 1.90339 A25 1.91372 0.00000 0.00000 0.00000 0.00000 1.91372 A26 1.91433 0.00000 -0.00000 0.00001 0.00000 1.91433 A27 1.86534 0.00000 -0.00000 0.00000 0.00000 1.86534 A28 1.92265 -0.00000 -0.00001 0.00001 0.00000 1.92265 A29 1.94520 -0.00000 -0.00000 -0.00000 -0.00000 1.94520 A30 1.94572 0.00000 0.00000 0.00000 0.00000 1.94572 A31 1.87955 0.00000 0.00001 -0.00000 0.00000 1.87956 A32 1.88035 -0.00000 0.00000 -0.00000 -0.00000 1.88035 A33 1.88785 -0.00000 0.00000 -0.00000 -0.00000 1.88784 D1 2.17570 0.00000 0.00011 0.00002 0.00013 2.17583 D2 -0.97181 0.00000 0.00008 0.00003 0.00010 -0.97171 D3 -2.14820 -0.00000 0.00013 0.00000 0.00013 -2.14807 D4 0.98747 -0.00000 0.00009 0.00000 0.00010 0.98757 D5 0.00282 0.00000 0.00008 0.00003 0.00011 0.00293 D6 3.13849 0.00000 0.00005 0.00003 0.00008 3.13858 D7 2.99413 -0.00000 -0.00000 0.00000 0.00000 2.99413 D8 -1.19665 0.00000 0.00002 0.00001 0.00004 -1.19661 D9 0.77342 -0.00000 0.00004 -0.00003 0.00001 0.77343 D10 -0.14165 -0.00000 0.00003 0.00000 0.00003 -0.14162 D11 1.95077 0.00000 0.00006 0.00001 0.00007 1.95083 D12 -2.36235 -0.00000 0.00007 -0.00003 0.00004 -2.36231 D13 0.20908 0.00000 -0.00000 0.00000 0.00000 0.20908 D14 2.49954 -0.00000 0.00000 -0.00002 -0.00002 2.49952 D15 -1.93128 0.00000 -0.00001 0.00000 -0.00000 -1.93129 D16 -2.93845 -0.00000 -0.00003 0.00001 -0.00003 -2.93847 D17 -0.64798 -0.00000 -0.00003 -0.00002 -0.00005 -0.64803 D18 1.20438 0.00000 -0.00004 0.00001 -0.00003 1.20435 D19 -3.11628 -0.00000 0.00002 -0.00003 -0.00001 -3.11628 D20 -0.98972 -0.00000 0.00003 -0.00003 -0.00001 -0.98973 D21 1.05045 -0.00000 0.00002 -0.00003 -0.00001 1.05044 D22 0.90993 0.00000 0.00002 -0.00000 0.00002 0.90995 D23 3.03649 0.00000 0.00003 -0.00001 0.00002 3.03650 D24 -1.20652 0.00000 0.00002 -0.00001 0.00002 -1.20651 D25 -1.04795 -0.00000 0.00002 -0.00001 0.00001 -1.04794 D26 1.07861 -0.00000 0.00003 -0.00002 0.00001 1.07861 D27 3.11878 -0.00000 0.00002 -0.00002 0.00001 3.11879 D28 -3.12669 -0.00000 -0.00001 0.00000 -0.00001 -3.12670 D29 -1.04144 0.00000 -0.00001 0.00001 -0.00000 -1.04144 D30 1.06991 0.00000 -0.00001 0.00000 -0.00000 1.06991 D31 1.02666 0.00000 -0.00001 0.00001 -0.00000 1.02666 D32 3.11191 0.00000 -0.00001 0.00001 0.00000 3.11191 D33 -1.05992 0.00000 -0.00001 0.00001 0.00000 -1.05992 D34 -1.01661 -0.00000 -0.00001 0.00000 -0.00001 -1.01662 D35 1.06864 -0.00000 -0.00001 0.00001 -0.00000 1.06863 D36 -3.10320 -0.00000 -0.00001 0.00000 -0.00000 -3.10320 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000211 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-2.632736D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4674 -DE/DX = 0.0 ! ! R2 R(1,17) 1.102 -DE/DX = 0.0 ! ! R3 R(1,18) 1.1033 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4693 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4672 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R8 R(3,5) 1.107 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0986 -DE/DX = 0.0 ! ! R10 R(7,8) 1.5331 -DE/DX = 0.0 ! ! R11 R(7,15) 1.1038 -DE/DX = 0.0 ! ! R12 R(7,16) 1.1153 -DE/DX = 0.0 ! ! R13 R(8,9) 1.5332 -DE/DX = 0.0 ! ! R14 R(8,13) 1.0966 -DE/DX = 0.0 ! ! R15 R(8,14) 1.0977 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0932 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0956 -DE/DX = 0.0 ! ! R18 R(9,12) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,17) 109.1381 -DE/DX = 0.0 ! ! A2 A(2,1,18) 108.7492 -DE/DX = 0.0 ! ! A3 A(2,1,19) 114.1818 -DE/DX = 0.0 ! ! A4 A(17,1,18) 103.5025 -DE/DX = 0.0 ! ! A5 A(17,1,19) 110.7205 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.9928 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.3555 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.1538 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.4899 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.2874 -DE/DX = 0.0 ! ! A11 A(2,3,5) 106.376 -DE/DX = 0.0 ! ! A12 A(2,3,6) 111.0359 -DE/DX = 0.0 ! ! A13 A(4,3,5) 108.6503 -DE/DX = 0.0 ! ! A14 A(4,3,6) 111.5404 -DE/DX = 0.0 ! ! A15 A(5,3,6) 104.2951 -DE/DX = 0.0 ! ! A16 A(2,7,8) 120.4069 -DE/DX = 0.0 ! ! A17 A(2,7,15) 108.1214 -DE/DX = 0.0 ! ! A18 A(2,7,16) 102.0702 -DE/DX = 0.0 ! ! A19 A(8,7,15) 112.5104 -DE/DX = 0.0 ! ! A20 A(8,7,16) 110.4242 -DE/DX = 0.0 ! ! A21 A(15,7,16) 101.1398 -DE/DX = 0.0 ! ! A22 A(7,8,9) 111.4915 -DE/DX = 0.0 ! ! A23 A(7,8,13) 109.9727 -DE/DX = 0.0 ! ! A24 A(7,8,14) 109.0564 -DE/DX = 0.0 ! ! A25 A(9,8,13) 109.6481 -DE/DX = 0.0 ! ! A26 A(9,8,14) 109.6829 -DE/DX = 0.0 ! ! A27 A(13,8,14) 106.8763 -DE/DX = 0.0 ! ! A28 A(8,9,10) 110.1596 -DE/DX = 0.0 ! ! A29 A(8,9,11) 111.4517 -DE/DX = 0.0 ! ! A30 A(8,9,12) 111.4816 -DE/DX = 0.0 ! ! A31 A(10,9,11) 107.6905 -DE/DX = 0.0 ! ! A32 A(10,9,12) 107.7362 -DE/DX = 0.0 ! ! A33 A(11,9,12) 108.1656 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 124.6585 -DE/DX = 0.0 ! ! D2 D(17,1,2,7) -55.6808 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -123.0827 -DE/DX = 0.0 ! ! D4 D(18,1,2,7) 56.5781 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 0.1617 -DE/DX = 0.0 ! ! D6 D(19,1,2,7) 179.8225 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 171.5507 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -68.5628 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 44.3138 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) -8.1157 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 111.7708 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -135.3527 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 11.9791 -DE/DX = 0.0 ! ! D14 D(1,2,7,15) 143.213 -DE/DX = 0.0 ! ! D15 D(1,2,7,16) -110.6542 -DE/DX = 0.0 ! ! D16 D(3,2,7,8) -168.3606 -DE/DX = 0.0 ! ! D17 D(3,2,7,15) -37.1267 -DE/DX = 0.0 ! ! D18 D(3,2,7,16) 69.0061 -DE/DX = 0.0 ! ! D19 D(2,7,8,9) -178.5495 -DE/DX = 0.0 ! ! D20 D(2,7,8,13) -56.7068 -DE/DX = 0.0 ! ! D21 D(2,7,8,14) 60.1866 -DE/DX = 0.0 ! ! D22 D(15,7,8,9) 52.1352 -DE/DX = 0.0 ! ! D23 D(15,7,8,13) 173.9779 -DE/DX = 0.0 ! ! D24 D(15,7,8,14) -69.1287 -DE/DX = 0.0 ! ! D25 D(16,7,8,9) -60.0432 -DE/DX = 0.0 ! ! D26 D(16,7,8,13) 61.7995 -DE/DX = 0.0 ! ! D27 D(16,7,8,14) 178.6929 -DE/DX = 0.0 ! ! D28 D(7,8,9,10) -179.1462 -DE/DX = 0.0 ! ! D29 D(7,8,9,11) -59.6702 -DE/DX = 0.0 ! ! D30 D(7,8,9,12) 61.3013 -DE/DX = 0.0 ! ! D31 D(13,8,9,10) 58.8235 -DE/DX = 0.0 ! ! D32 D(13,8,9,11) 178.2995 -DE/DX = 0.0 ! ! D33 D(13,8,9,12) -60.729 -DE/DX = 0.0 ! ! D34 D(14,8,9,10) -58.2477 -DE/DX = 0.0 ! ! D35 D(14,8,9,11) 61.2283 -DE/DX = 0.0 ! ! D36 D(14,8,9,12) -177.8002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010247 0.141878 0.034558 2 6 0 0.029997 0.004206 1.495376 3 6 0 1.315890 -0.166023 2.185478 4 1 0 1.251537 -0.114774 3.273831 5 1 0 1.693281 -1.166731 1.899903 6 1 0 2.069421 0.530296 1.792737 7 6 0 -1.210482 0.041019 2.278111 8 6 0 -2.572000 -0.050298 1.579247 9 6 0 -3.726440 0.043558 2.583807 10 1 0 -4.685047 -0.038998 2.064891 11 1 0 -3.678822 -0.761583 3.325273 12 1 0 -3.717116 1.000393 3.117495 13 1 0 -2.665213 0.749325 0.834674 14 1 0 -2.632222 -1.001455 1.034624 15 1 0 -1.113206 -0.678338 3.109673 16 1 0 -1.115517 1.011108 2.820161 17 1 0 -0.654677 -0.626602 -0.391808 18 1 0 -0.491282 1.089595 -0.225593 19 1 0 0.995335 0.101261 -0.431289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467424 0.000000 3 C 2.534949 1.469265 0.000000 4 H 3.478443 2.160837 1.091458 0.000000 5 H 2.832768 2.073945 1.106975 1.785897 0.000000 6 H 2.735372 2.127075 1.098597 1.810715 1.741512 7 C 2.556146 1.467248 2.536533 2.660313 3.167576 8 C 3.015127 2.603918 3.936571 4.182727 4.420618 9 C 4.524507 3.911144 5.062379 5.028067 5.595168 10 H 5.118667 4.749511 6.003493 6.058903 6.479357 11 H 5.025363 4.205983 5.157613 4.972871 5.572729 12 H 4.912716 4.202917 5.249793 5.094659 5.954104 13 H 2.857842 2.873305 4.302524 4.694367 4.878775 14 H 3.047948 2.882891 4.196428 4.569884 4.414295 15 H 3.375090 2.092542 2.648983 2.436506 3.094906 16 H 3.127697 2.020176 2.774924 2.660145 3.671404 17 H 1.102032 2.104320 3.276839 4.163236 3.325145 18 H 1.103348 2.100366 3.264309 4.090708 3.792237 19 H 1.090441 2.157159 2.649842 3.720245 2.743973 6 7 8 9 10 6 H 0.000000 7 C 3.351529 0.000000 8 C 4.682463 1.533128 0.000000 9 C 5.869814 2.534463 1.533194 0.000000 10 H 6.783879 3.482021 2.168167 1.093168 0.000000 11 H 6.087686 2.798825 2.186228 1.095578 1.767253 12 H 5.954829 2.812148 2.186653 1.095648 1.767824 13 H 4.835558 2.168283 1.096574 2.164204 2.492914 14 H 5.002645 2.157397 1.097698 2.165486 2.490354 15 H 3.650237 1.103826 2.205610 2.761641 3.776026 16 H 3.380919 1.115307 2.188103 2.794447 3.796670 17 H 3.678500 2.807687 2.809503 4.328871 4.756525 18 H 3.308123 2.808077 2.980971 4.410575 4.909960 19 H 2.506796 3.494296 4.097694 5.602614 6.206233 11 12 13 14 15 11 H 0.000000 12 H 1.774599 0.000000 13 H 3.084369 2.526026 0.000000 14 H 2.529819 3.085894 1.762470 0.000000 15 H 2.576004 3.098152 3.102026 2.591841 0.000000 16 H 3.157230 2.618556 2.532242 3.088519 1.714074 17 H 4.793784 4.933645 2.727579 2.466963 3.531755 18 H 5.118195 4.646525 2.442524 3.247194 3.825752 19 H 6.058382 5.967369 3.927118 4.064979 4.194297 16 17 18 19 16 H 0.000000 17 H 3.634724 0.000000 18 H 3.110057 1.731952 0.000000 19 H 3.981890 1.803852 1.796982 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405088 1.393267 0.036611 2 6 0 1.101894 -0.042412 0.021292 3 6 0 2.204780 -1.010800 -0.046576 4 1 0 1.899449 -2.049414 0.092474 5 1 0 2.651499 -0.904970 -1.053867 6 1 0 3.015959 -0.733415 0.640418 7 6 0 -0.281901 -0.526647 0.079965 8 6 0 -1.452552 0.443744 -0.115998 9 6 0 -2.802630 -0.269869 0.020853 10 1 0 -3.620604 0.437837 -0.137534 11 1 0 -2.908589 -1.071923 -0.717913 12 1 0 -2.926798 -0.705698 1.018390 13 1 0 -1.390268 1.258358 0.615439 14 1 0 -1.375662 0.901896 -1.110545 15 1 0 -0.360783 -1.419558 -0.564178 16 1 0 -0.324641 -0.988268 1.094355 17 1 0 0.863386 1.885742 -0.787100 18 1 0 0.959411 1.840217 0.941588 19 1 0 2.469560 1.625504 -0.008407 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9447767 1.7586047 1.4692353 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.50395 -10.39791 -10.39477 -10.39467 -10.35378 Alpha occ. eigenvalues -- -10.31369 -1.05858 -0.95490 -0.92092 -0.87387 Alpha occ. eigenvalues -- -0.76972 -0.73930 -0.67340 -0.67285 -0.64834 Alpha occ. eigenvalues -- -0.61983 -0.59843 -0.58576 -0.58098 -0.56385 Alpha occ. eigenvalues -- -0.55726 -0.51222 -0.49767 -0.49152 Alpha virt. eigenvalues -- -0.30882 -0.09600 -0.05907 -0.05330 -0.05028 Alpha virt. eigenvalues -- -0.03989 -0.03491 -0.02331 -0.01118 0.00362 Alpha virt. eigenvalues -- 0.02130 0.03276 0.04612 0.05061 0.05955 Alpha virt. eigenvalues -- 0.07460 0.09587 0.12342 0.13381 0.30356 Alpha virt. eigenvalues -- 0.31513 0.33593 0.34189 0.37977 0.38542 Alpha virt. eigenvalues -- 0.40488 0.42908 0.46902 0.47345 0.50177 Alpha virt. eigenvalues -- 0.51884 0.52292 0.55879 0.57845 0.59898 Alpha virt. eigenvalues -- 0.63028 0.65087 0.67555 0.69657 0.71848 Alpha virt. eigenvalues -- 0.72203 0.73647 0.74446 0.75375 0.76259 Alpha virt. eigenvalues -- 0.76891 0.77931 0.81370 0.83649 0.85642 Alpha virt. eigenvalues -- 0.87461 0.95501 1.15323 1.16833 1.17582 Alpha virt. eigenvalues -- 1.22361 1.26549 1.36746 1.45822 1.51864 Alpha virt. eigenvalues -- 1.58611 1.62491 1.65857 1.69943 1.72962 Alpha virt. eigenvalues -- 1.76660 1.79667 1.82232 1.85136 1.87250 Alpha virt. eigenvalues -- 1.91355 1.95157 1.99105 2.03865 2.09698 Alpha virt. eigenvalues -- 2.12299 2.13757 2.15525 2.22362 2.22999 Alpha virt. eigenvalues -- 2.24382 2.36714 2.41194 2.46088 2.62186 Alpha virt. eigenvalues -- 2.68032 3.86979 4.01291 4.06076 4.11291 Alpha virt. eigenvalues -- 4.19430 4.36488 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202662 0.389681 -0.058857 0.004211 -0.002117 -0.003272 2 C 0.389681 4.777818 0.380815 -0.035280 -0.014900 -0.022925 3 C -0.058857 0.380815 5.202472 0.376713 0.342403 0.358260 4 H 0.004211 -0.035280 0.376713 0.454630 -0.017534 -0.019517 5 H -0.002117 -0.014900 0.342403 -0.017534 0.441588 -0.015682 6 H -0.003272 -0.022925 0.358260 -0.019517 -0.015682 0.444263 7 C -0.059348 0.379166 -0.048370 -0.002570 0.000235 0.002466 8 C -0.006886 -0.038488 0.003835 0.000151 -0.000153 -0.000079 9 C 0.000166 0.004418 -0.000120 -0.000007 0.000002 0.000001 10 H 0.000001 -0.000138 0.000002 0.000000 -0.000000 -0.000000 11 H 0.000009 0.000000 -0.000004 0.000001 -0.000000 0.000000 12 H -0.000007 0.000082 0.000000 0.000001 0.000000 -0.000000 13 H 0.003386 -0.007019 -0.000045 0.000001 -0.000005 0.000010 14 H -0.000941 -0.003263 -0.000023 0.000003 0.000044 -0.000006 15 H 0.003715 -0.034296 -0.004045 0.002895 -0.000661 0.000306 16 H 0.000819 -0.019661 -0.003166 0.000943 0.000456 -0.000806 17 H 0.349971 -0.018938 0.002321 -0.000101 -0.000551 0.000197 18 H 0.350711 -0.019902 0.001932 -0.000166 0.000208 -0.000330 19 H 0.375201 -0.031312 -0.004006 0.000077 0.000724 0.002309 7 8 9 10 11 12 1 C -0.059348 -0.006886 0.000166 0.000001 0.000009 -0.000007 2 C 0.379166 -0.038488 0.004418 -0.000138 0.000000 0.000082 3 C -0.048370 0.003835 -0.000120 0.000002 -0.000004 0.000000 4 H -0.002570 0.000151 -0.000007 0.000000 0.000001 0.000001 5 H 0.000235 -0.000153 0.000002 -0.000000 -0.000000 0.000000 6 H 0.002466 -0.000079 0.000001 -0.000000 0.000000 -0.000000 7 C 5.202325 0.348075 -0.040503 0.003746 -0.005608 -0.005563 8 C 0.348075 5.003486 0.364113 -0.025967 -0.035375 -0.035372 9 C -0.040503 0.364113 5.049657 0.380386 0.382643 0.382649 10 H 0.003746 -0.025967 0.380386 0.501396 -0.024884 -0.024926 11 H -0.005608 -0.035375 0.382643 -0.024884 0.534140 -0.029238 12 H -0.005563 -0.035372 0.382649 -0.024926 -0.029238 0.536492 13 H -0.036404 0.378791 -0.032205 -0.002621 0.004409 -0.004062 14 H -0.043813 0.384982 -0.031693 -0.002720 -0.003871 0.004371 15 H 0.359118 -0.031834 -0.000832 -0.000044 0.004410 -0.000328 16 H 0.334058 -0.028093 -0.001600 -0.000016 -0.000321 0.003908 17 H -0.006273 0.003537 -0.000017 -0.000001 -0.000002 0.000006 18 H -0.002022 0.000569 -0.000054 0.000002 0.000001 -0.000002 19 H 0.004230 0.000201 -0.000002 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.003386 -0.000941 0.003715 0.000819 0.349971 0.350711 2 C -0.007019 -0.003263 -0.034296 -0.019661 -0.018938 -0.019902 3 C -0.000045 -0.000023 -0.004045 -0.003166 0.002321 0.001932 4 H 0.000001 0.000003 0.002895 0.000943 -0.000101 -0.000166 5 H -0.000005 0.000044 -0.000661 0.000456 -0.000551 0.000208 6 H 0.000010 -0.000006 0.000306 -0.000806 0.000197 -0.000330 7 C -0.036404 -0.043813 0.359118 0.334058 -0.006273 -0.002022 8 C 0.378791 0.384982 -0.031834 -0.028093 0.003537 0.000569 9 C -0.032205 -0.031693 -0.000832 -0.001600 -0.000017 -0.000054 10 H -0.002621 -0.002720 -0.000044 -0.000016 -0.000001 0.000002 11 H 0.004409 -0.003871 0.004410 -0.000321 -0.000002 0.000001 12 H -0.004062 0.004371 -0.000328 0.003908 0.000006 -0.000002 13 H 0.553713 -0.033869 0.004183 -0.003733 -0.001309 0.002879 14 H -0.033869 0.544564 -0.002715 0.004150 0.004280 -0.000352 15 H 0.004183 -0.002715 0.477618 -0.019843 -0.000429 0.000185 16 H -0.003733 0.004150 -0.019843 0.475459 0.000496 -0.000895 17 H -0.001309 0.004280 -0.000429 0.000496 0.441252 -0.015304 18 H 0.002879 -0.000352 0.000185 -0.000895 -0.015304 0.438136 19 H 0.000071 -0.000030 -0.000091 -0.000135 -0.019449 -0.018292 19 1 C 0.375201 2 C -0.031312 3 C -0.004006 4 H 0.000077 5 H 0.000724 6 H 0.002309 7 C 0.004230 8 C 0.000201 9 C -0.000002 10 H -0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000071 14 H -0.000030 15 H -0.000091 16 H -0.000135 17 H -0.019449 18 H -0.018292 19 H 0.456153 Mulliken charges: 1 1 C -0.549105 2 C 0.314142 3 C -0.550118 4 H 0.235549 5 H 0.265944 6 H 0.254806 7 C -0.382945 8 C -0.285490 9 C -0.457002 10 H 0.195784 11 H 0.173689 12 H 0.171989 13 H 0.173828 14 H 0.180903 15 H 0.242690 16 H 0.257980 17 H 0.260312 18 H 0.262697 19 H 0.234349 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.208253 2 C 0.314142 3 C 0.206181 7 C 0.117724 8 C 0.069240 9 C 0.084460 Electronic spatial extent (au): = 856.0768 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8582 Y= -0.0549 Z= 0.1035 Tot= 3.8600 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.4474 YY= -30.5680 ZZ= -35.1593 XY= -0.4928 XZ= -0.3518 YZ= 0.1640 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6109 YY= -1.5098 ZZ= -6.1011 XY= -0.4928 XZ= -0.3518 YZ= 0.1640 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.6766 YYY= 1.8795 ZZZ= 0.3212 XYY= 8.2946 XXY= -2.2463 XXZ= -1.3916 XZZ= 3.0362 YZZ= 0.1311 YYZ= 0.0048 XYZ= 1.0051 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -703.2964 YYYY= -208.9089 ZZZZ= -64.6601 XXXY= -14.4313 XXXZ= 0.8018 YYYX= 0.7444 YYYZ= 1.5881 ZZZX= -3.2347 ZZZY= -0.1686 XXYY= -158.2473 XXZZ= -140.8400 YYZZ= -44.0067 XXYZ= 1.4388 YYXZ= 0.7189 ZZXY= 0.1775 N-N= 2.438380916122D+02 E-N=-1.022860792367D+03 KE= 2.337505556364D+02 B after Tr= -0.037192 -0.069244 -0.014526 Rot= 0.999866 0.014622 -0.001889 -0.007104 Ang= 1.88 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,3,D4,0 C,7,B7,2,A6,1,D5,0 C,8,B8,7,A7,2,D6,0 H,9,B9,8,A8,7,D7,0 H,9,B10,8,A9,7,D8,0 H,9,B11,8,A10,7,D9,0 H,8,B12,7,A11,2,D10,0 H,8,B13,7,A12,2,D11,0 H,7,B14,8,A13,9,D12,0 H,7,B15,8,A14,9,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.46742411 B2=1.46926505 B3=1.09145809 B4=1.10697472 B5=1.09859666 B6=1.46724786 B7=1.53312823 B8=1.53319388 B9=1.09316808 B10=1.09557843 B11=1.09564788 B12=1.09657413 B13=1.0976976 B14=1.10382582 B15=1.11530671 B16=1.10203206 B17=1.10334774 B18=1.09044087 A1=119.35547153 A2=114.28736244 A3=106.37602189 A4=111.03589975 A5=121.15381496 A6=120.40688892 A7=111.49154898 A8=110.15962927 A9=111.45173493 A10=111.48161407 A11=109.97268128 A12=109.05644266 A13=112.51039337 A14=110.42415886 A15=109.13813636 A16=108.74917313 A17=114.18177074 D1=171.55074573 D2=-68.56275057 D3=44.31375877 D4=179.66075593 D5=11.97911895 D6=-178.54949613 D7=-179.14617349 D8=-59.67017021 D9=61.3012851 D10=-56.70678697 D11=60.18661092 D12=52.13516405 D13=-60.04317592 D14=124.65846694 D15=-123.0826937 D16=0.16169703 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C6H13(1+)\BESSELMAN\25-May-2 021\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H13(+1) tertiar y cation C1\\1,1\C,0.0102466579,0.1418784902,0.0345580272\C,0.02999675 61,0.0042057442,1.4953761788\C,1.3158900448,-0.1660229897,2.1854779211 \H,1.2515366955,-0.1147743406,3.2738312601\H,1.6932810479,-1.166730832 8,1.8999032747\H,2.0694214243,0.5302957643,1.7927371884\C,-1.210481611 ,0.0410193863,2.2781114284\C,-2.5719995614,-0.0502984228,1.5792465636\ C,-3.7264401301,0.0435575755,2.5838069177\H,-4.6850472783,-0.038998499 4,2.0648914257\H,-3.6788216495,-0.761583369,3.3252734646\H,-3.71711570 16,1.0003932196,3.1174949205\H,-2.6652125481,0.749324896,0.8346737203\ H,-2.6322224566,-1.0014554648,1.0346242222\H,-1.1132060844,-0.67833770 75,3.1096727778\H,-1.1155171822,1.0111083196,2.8201614936\H,-0.6546773 841,-0.6266022017,-0.3918081497\H,-0.4912820305,1.0895949505,-0.225593 3267\H,0.9953347136,0.1012605955,-0.4312885229\\Version=ES64L-G16RevC. 01\State=1-A\HF=-236.1867695\RMSD=3.157e-09\RMSF=1.758e-06\Dipole=1.48 59721,0.0153595,-0.312896\Quadrupole=5.4557677,-4.476381,-0.9793867,-0 .5320373,-1.1748717,-0.3158701\PG=C01 [X(C6H13)]\\@ The archive entry for this job was punched. WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 46 minutes 33.2 seconds. Elapsed time: 0 days 0 hours 3 minutes 58.3 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue May 25 10:46:51 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/611650/Gau-3498.chk" ---------------------------- C6H13(+1) tertiary cation C1 ---------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0102466579,0.1418784902,0.0345580272 C,0,0.0299967561,0.0042057442,1.4953761788 C,0,1.3158900448,-0.1660229897,2.1854779211 H,0,1.2515366955,-0.1147743406,3.2738312601 H,0,1.6932810479,-1.1667308328,1.8999032747 H,0,2.0694214243,0.5302957643,1.7927371884 C,0,-1.210481611,0.0410193863,2.2781114284 C,0,-2.5719995614,-0.0502984228,1.5792465636 C,0,-3.7264401301,0.0435575755,2.5838069177 H,0,-4.6850472783,-0.0389984994,2.0648914257 H,0,-3.6788216495,-0.761583369,3.3252734646 H,0,-3.7171157016,1.0003932196,3.1174949205 H,0,-2.6652125481,0.749324896,0.8346737203 H,0,-2.6322224566,-1.0014554648,1.0346242222 H,0,-1.1132060844,-0.6783377075,3.1096727778 H,0,-1.1155171822,1.0111083196,2.8201614936 H,0,-0.6546773841,-0.6266022017,-0.3918081497 H,0,-0.4912820305,1.0895949505,-0.2255933267 H,0,0.9953347136,0.1012605955,-0.4312885229 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4674 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.102 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.1033 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0904 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4693 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4672 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0915 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.107 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0986 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.5331 calculate D2E/DX2 analytically ! ! R11 R(7,15) 1.1038 calculate D2E/DX2 analytically ! ! R12 R(7,16) 1.1153 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.5332 calculate D2E/DX2 analytically ! ! R14 R(8,13) 1.0966 calculate D2E/DX2 analytically ! ! R15 R(8,14) 1.0977 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0932 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.0956 calculate D2E/DX2 analytically ! ! R18 R(9,12) 1.0956 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 109.1381 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 108.7492 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 114.1818 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 103.5025 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 110.7205 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 109.9928 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.3555 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.1538 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.4899 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 114.2874 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 106.376 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 111.0359 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 108.6503 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 111.5404 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 104.2951 calculate D2E/DX2 analytically ! ! A16 A(2,7,8) 120.4069 calculate D2E/DX2 analytically ! ! A17 A(2,7,15) 108.1214 calculate D2E/DX2 analytically ! ! A18 A(2,7,16) 102.0702 calculate D2E/DX2 analytically ! ! A19 A(8,7,15) 112.5104 calculate D2E/DX2 analytically ! ! A20 A(8,7,16) 110.4242 calculate D2E/DX2 analytically ! ! A21 A(15,7,16) 101.1398 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 111.4915 calculate D2E/DX2 analytically ! ! A23 A(7,8,13) 109.9727 calculate D2E/DX2 analytically ! ! A24 A(7,8,14) 109.0564 calculate D2E/DX2 analytically ! ! A25 A(9,8,13) 109.6481 calculate D2E/DX2 analytically ! ! A26 A(9,8,14) 109.6829 calculate D2E/DX2 analytically ! ! A27 A(13,8,14) 106.8763 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 110.1596 calculate D2E/DX2 analytically ! ! A29 A(8,9,11) 111.4517 calculate D2E/DX2 analytically ! ! A30 A(8,9,12) 111.4816 calculate D2E/DX2 analytically ! ! A31 A(10,9,11) 107.6905 calculate D2E/DX2 analytically ! ! A32 A(10,9,12) 107.7362 calculate D2E/DX2 analytically ! ! A33 A(11,9,12) 108.1656 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 124.6585 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,7) -55.6808 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) -123.0827 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,7) 56.5781 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) 0.1617 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,7) 179.8225 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 171.5507 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -68.5628 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 44.3138 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) -8.1157 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) 111.7708 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) -135.3527 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,8) 11.9791 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,15) 143.213 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,16) -110.6542 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,8) -168.3606 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,15) -37.1267 calculate D2E/DX2 analytically ! ! D18 D(3,2,7,16) 69.0061 calculate D2E/DX2 analytically ! ! D19 D(2,7,8,9) -178.5495 calculate D2E/DX2 analytically ! ! D20 D(2,7,8,13) -56.7068 calculate D2E/DX2 analytically ! ! D21 D(2,7,8,14) 60.1866 calculate D2E/DX2 analytically ! ! D22 D(15,7,8,9) 52.1352 calculate D2E/DX2 analytically ! ! D23 D(15,7,8,13) 173.9779 calculate D2E/DX2 analytically ! ! D24 D(15,7,8,14) -69.1287 calculate D2E/DX2 analytically ! ! D25 D(16,7,8,9) -60.0432 calculate D2E/DX2 analytically ! ! D26 D(16,7,8,13) 61.7995 calculate D2E/DX2 analytically ! ! D27 D(16,7,8,14) 178.6929 calculate D2E/DX2 analytically ! ! D28 D(7,8,9,10) -179.1462 calculate D2E/DX2 analytically ! ! D29 D(7,8,9,11) -59.6702 calculate D2E/DX2 analytically ! ! D30 D(7,8,9,12) 61.3013 calculate D2E/DX2 analytically ! ! D31 D(13,8,9,10) 58.8235 calculate D2E/DX2 analytically ! ! D32 D(13,8,9,11) 178.2995 calculate D2E/DX2 analytically ! ! D33 D(13,8,9,12) -60.729 calculate D2E/DX2 analytically ! ! D34 D(14,8,9,10) -58.2477 calculate D2E/DX2 analytically ! ! D35 D(14,8,9,11) 61.2283 calculate D2E/DX2 analytically ! ! D36 D(14,8,9,12) -177.8002 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010247 0.141878 0.034558 2 6 0 0.029997 0.004206 1.495376 3 6 0 1.315890 -0.166023 2.185478 4 1 0 1.251537 -0.114774 3.273831 5 1 0 1.693281 -1.166731 1.899903 6 1 0 2.069421 0.530296 1.792737 7 6 0 -1.210482 0.041019 2.278111 8 6 0 -2.572000 -0.050298 1.579247 9 6 0 -3.726440 0.043558 2.583807 10 1 0 -4.685047 -0.038998 2.064891 11 1 0 -3.678822 -0.761583 3.325273 12 1 0 -3.717116 1.000393 3.117495 13 1 0 -2.665213 0.749325 0.834674 14 1 0 -2.632222 -1.001455 1.034624 15 1 0 -1.113206 -0.678338 3.109673 16 1 0 -1.115517 1.011108 2.820161 17 1 0 -0.654677 -0.626602 -0.391808 18 1 0 -0.491282 1.089595 -0.225593 19 1 0 0.995335 0.101261 -0.431289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467424 0.000000 3 C 2.534949 1.469265 0.000000 4 H 3.478443 2.160837 1.091458 0.000000 5 H 2.832768 2.073945 1.106975 1.785897 0.000000 6 H 2.735372 2.127075 1.098597 1.810715 1.741512 7 C 2.556146 1.467248 2.536533 2.660313 3.167576 8 C 3.015127 2.603918 3.936571 4.182727 4.420618 9 C 4.524507 3.911144 5.062379 5.028067 5.595168 10 H 5.118667 4.749511 6.003493 6.058903 6.479357 11 H 5.025363 4.205983 5.157613 4.972871 5.572729 12 H 4.912716 4.202917 5.249793 5.094659 5.954104 13 H 2.857842 2.873305 4.302524 4.694367 4.878775 14 H 3.047948 2.882891 4.196428 4.569884 4.414295 15 H 3.375090 2.092542 2.648983 2.436506 3.094906 16 H 3.127697 2.020176 2.774924 2.660145 3.671404 17 H 1.102032 2.104320 3.276839 4.163236 3.325145 18 H 1.103348 2.100366 3.264309 4.090708 3.792237 19 H 1.090441 2.157159 2.649842 3.720245 2.743973 6 7 8 9 10 6 H 0.000000 7 C 3.351529 0.000000 8 C 4.682463 1.533128 0.000000 9 C 5.869814 2.534463 1.533194 0.000000 10 H 6.783879 3.482021 2.168167 1.093168 0.000000 11 H 6.087686 2.798825 2.186228 1.095578 1.767253 12 H 5.954829 2.812148 2.186653 1.095648 1.767824 13 H 4.835558 2.168283 1.096574 2.164204 2.492914 14 H 5.002645 2.157397 1.097698 2.165486 2.490354 15 H 3.650237 1.103826 2.205610 2.761641 3.776026 16 H 3.380919 1.115307 2.188103 2.794447 3.796670 17 H 3.678500 2.807687 2.809503 4.328871 4.756525 18 H 3.308123 2.808077 2.980971 4.410575 4.909960 19 H 2.506796 3.494296 4.097694 5.602614 6.206233 11 12 13 14 15 11 H 0.000000 12 H 1.774599 0.000000 13 H 3.084369 2.526026 0.000000 14 H 2.529819 3.085894 1.762470 0.000000 15 H 2.576004 3.098152 3.102026 2.591841 0.000000 16 H 3.157230 2.618556 2.532242 3.088519 1.714074 17 H 4.793784 4.933645 2.727579 2.466963 3.531755 18 H 5.118195 4.646525 2.442524 3.247194 3.825752 19 H 6.058382 5.967369 3.927118 4.064979 4.194297 16 17 18 19 16 H 0.000000 17 H 3.634724 0.000000 18 H 3.110057 1.731952 0.000000 19 H 3.981890 1.803852 1.796982 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405088 1.393267 0.036611 2 6 0 1.101894 -0.042412 0.021292 3 6 0 2.204780 -1.010800 -0.046576 4 1 0 1.899449 -2.049414 0.092474 5 1 0 2.651499 -0.904970 -1.053867 6 1 0 3.015959 -0.733415 0.640418 7 6 0 -0.281901 -0.526647 0.079965 8 6 0 -1.452552 0.443744 -0.115998 9 6 0 -2.802630 -0.269869 0.020853 10 1 0 -3.620604 0.437837 -0.137534 11 1 0 -2.908589 -1.071923 -0.717913 12 1 0 -2.926798 -0.705698 1.018390 13 1 0 -1.390268 1.258358 0.615439 14 1 0 -1.375662 0.901896 -1.110545 15 1 0 -0.360783 -1.419558 -0.564178 16 1 0 -0.324641 -0.988268 1.094355 17 1 0 0.863386 1.885742 -0.787100 18 1 0 0.959411 1.840217 0.941588 19 1 0 2.469560 1.625504 -0.008407 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9447767 1.7586047 1.4692353 Standard basis: 6-31G(d) (6D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.8380916122 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+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= 116 RedAO= T EigKep= 3.07D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Initial guess from the checkpoint file: "/scratch/webmo-13362/611650/Gau-3498.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -236.186769495 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 116 NBasis= 116 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 116 NOA= 24 NOB= 24 NVA= 92 NVB= 92 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=34328762. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.68D-15 1.67D-09 XBig12= 5.12D+01 3.71D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.68D-15 1.67D-09 XBig12= 1.17D+00 3.01D-01. 57 vectors produced by pass 2 Test12= 3.68D-15 1.67D-09 XBig12= 3.99D-03 1.41D-02. 57 vectors produced by pass 3 Test12= 3.68D-15 1.67D-09 XBig12= 4.72D-06 3.25D-04. 57 vectors produced by pass 4 Test12= 3.68D-15 1.67D-09 XBig12= 2.31D-09 5.51D-06. 15 vectors produced by pass 5 Test12= 3.68D-15 1.67D-09 XBig12= 9.93D-13 1.25D-07. 2 vectors produced by pass 6 Test12= 3.68D-15 1.67D-09 XBig12= 4.02D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 302 with 60 vectors. Isotropic polarizability for W= 0.000000 63.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.50395 -10.39791 -10.39477 -10.39467 -10.35378 Alpha occ. eigenvalues -- -10.31369 -1.05858 -0.95490 -0.92092 -0.87387 Alpha occ. eigenvalues -- -0.76972 -0.73930 -0.67340 -0.67285 -0.64834 Alpha occ. eigenvalues -- -0.61983 -0.59843 -0.58576 -0.58098 -0.56385 Alpha occ. eigenvalues -- -0.55726 -0.51222 -0.49767 -0.49152 Alpha virt. eigenvalues -- -0.30882 -0.09600 -0.05907 -0.05330 -0.05028 Alpha virt. eigenvalues -- -0.03989 -0.03491 -0.02331 -0.01118 0.00362 Alpha virt. eigenvalues -- 0.02130 0.03276 0.04612 0.05061 0.05955 Alpha virt. eigenvalues -- 0.07460 0.09587 0.12342 0.13381 0.30356 Alpha virt. eigenvalues -- 0.31513 0.33593 0.34189 0.37977 0.38542 Alpha virt. eigenvalues -- 0.40488 0.42908 0.46902 0.47345 0.50177 Alpha virt. eigenvalues -- 0.51884 0.52292 0.55879 0.57845 0.59898 Alpha virt. eigenvalues -- 0.63028 0.65087 0.67555 0.69657 0.71848 Alpha virt. eigenvalues -- 0.72203 0.73647 0.74446 0.75375 0.76259 Alpha virt. eigenvalues -- 0.76891 0.77931 0.81370 0.83649 0.85642 Alpha virt. eigenvalues -- 0.87461 0.95501 1.15323 1.16833 1.17582 Alpha virt. eigenvalues -- 1.22361 1.26549 1.36746 1.45822 1.51864 Alpha virt. eigenvalues -- 1.58611 1.62491 1.65857 1.69943 1.72962 Alpha virt. eigenvalues -- 1.76660 1.79667 1.82232 1.85136 1.87250 Alpha virt. eigenvalues -- 1.91355 1.95157 1.99105 2.03865 2.09698 Alpha virt. eigenvalues -- 2.12299 2.13757 2.15525 2.22362 2.22999 Alpha virt. eigenvalues -- 2.24382 2.36714 2.41194 2.46088 2.62186 Alpha virt. eigenvalues -- 2.68032 3.86979 4.01291 4.06076 4.11291 Alpha virt. eigenvalues -- 4.19430 4.36488 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202662 0.389681 -0.058857 0.004211 -0.002117 -0.003272 2 C 0.389681 4.777818 0.380815 -0.035280 -0.014900 -0.022925 3 C -0.058857 0.380815 5.202472 0.376713 0.342403 0.358260 4 H 0.004211 -0.035280 0.376713 0.454630 -0.017534 -0.019517 5 H -0.002117 -0.014900 0.342403 -0.017534 0.441588 -0.015682 6 H -0.003272 -0.022925 0.358260 -0.019517 -0.015682 0.444263 7 C -0.059348 0.379166 -0.048370 -0.002570 0.000235 0.002466 8 C -0.006886 -0.038488 0.003835 0.000151 -0.000153 -0.000079 9 C 0.000166 0.004418 -0.000120 -0.000007 0.000002 0.000001 10 H 0.000001 -0.000138 0.000002 0.000000 -0.000000 -0.000000 11 H 0.000009 0.000000 -0.000004 0.000001 -0.000000 0.000000 12 H -0.000007 0.000082 0.000000 0.000001 0.000000 -0.000000 13 H 0.003386 -0.007019 -0.000045 0.000001 -0.000005 0.000010 14 H -0.000941 -0.003263 -0.000023 0.000003 0.000044 -0.000006 15 H 0.003715 -0.034296 -0.004045 0.002895 -0.000661 0.000306 16 H 0.000819 -0.019661 -0.003166 0.000943 0.000456 -0.000806 17 H 0.349971 -0.018938 0.002321 -0.000101 -0.000551 0.000197 18 H 0.350711 -0.019902 0.001932 -0.000166 0.000208 -0.000330 19 H 0.375201 -0.031312 -0.004006 0.000077 0.000724 0.002309 7 8 9 10 11 12 1 C -0.059348 -0.006886 0.000166 0.000001 0.000009 -0.000007 2 C 0.379166 -0.038488 0.004418 -0.000138 0.000000 0.000082 3 C -0.048370 0.003835 -0.000120 0.000002 -0.000004 0.000000 4 H -0.002570 0.000151 -0.000007 0.000000 0.000001 0.000001 5 H 0.000235 -0.000153 0.000002 -0.000000 -0.000000 0.000000 6 H 0.002466 -0.000079 0.000001 -0.000000 0.000000 -0.000000 7 C 5.202325 0.348075 -0.040503 0.003746 -0.005608 -0.005563 8 C 0.348075 5.003486 0.364113 -0.025967 -0.035375 -0.035372 9 C -0.040503 0.364113 5.049657 0.380386 0.382643 0.382649 10 H 0.003746 -0.025967 0.380386 0.501396 -0.024884 -0.024926 11 H -0.005608 -0.035375 0.382643 -0.024884 0.534140 -0.029238 12 H -0.005563 -0.035372 0.382649 -0.024926 -0.029238 0.536492 13 H -0.036404 0.378791 -0.032205 -0.002621 0.004409 -0.004062 14 H -0.043813 0.384982 -0.031693 -0.002720 -0.003871 0.004371 15 H 0.359118 -0.031834 -0.000832 -0.000044 0.004410 -0.000328 16 H 0.334058 -0.028093 -0.001600 -0.000016 -0.000321 0.003908 17 H -0.006273 0.003537 -0.000017 -0.000001 -0.000002 0.000006 18 H -0.002022 0.000569 -0.000054 0.000002 0.000001 -0.000002 19 H 0.004230 0.000201 -0.000002 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.003386 -0.000941 0.003715 0.000819 0.349971 0.350711 2 C -0.007019 -0.003263 -0.034296 -0.019661 -0.018938 -0.019902 3 C -0.000045 -0.000023 -0.004045 -0.003166 0.002321 0.001932 4 H 0.000001 0.000003 0.002895 0.000943 -0.000101 -0.000166 5 H -0.000005 0.000044 -0.000661 0.000456 -0.000551 0.000208 6 H 0.000010 -0.000006 0.000306 -0.000806 0.000197 -0.000330 7 C -0.036404 -0.043813 0.359118 0.334058 -0.006273 -0.002022 8 C 0.378791 0.384982 -0.031834 -0.028093 0.003537 0.000569 9 C -0.032205 -0.031693 -0.000832 -0.001600 -0.000017 -0.000054 10 H -0.002621 -0.002720 -0.000044 -0.000016 -0.000001 0.000002 11 H 0.004409 -0.003871 0.004410 -0.000321 -0.000002 0.000001 12 H -0.004062 0.004371 -0.000328 0.003908 0.000006 -0.000002 13 H 0.553713 -0.033869 0.004183 -0.003733 -0.001309 0.002879 14 H -0.033869 0.544564 -0.002715 0.004150 0.004280 -0.000352 15 H 0.004183 -0.002715 0.477618 -0.019843 -0.000429 0.000185 16 H -0.003733 0.004150 -0.019843 0.475459 0.000496 -0.000895 17 H -0.001309 0.004280 -0.000429 0.000496 0.441252 -0.015304 18 H 0.002879 -0.000352 0.000185 -0.000895 -0.015304 0.438136 19 H 0.000071 -0.000030 -0.000091 -0.000135 -0.019449 -0.018292 19 1 C 0.375201 2 C -0.031312 3 C -0.004006 4 H 0.000077 5 H 0.000724 6 H 0.002309 7 C 0.004230 8 C 0.000201 9 C -0.000002 10 H -0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000071 14 H -0.000030 15 H -0.000091 16 H -0.000135 17 H -0.019449 18 H -0.018292 19 H 0.456153 Mulliken charges: 1 1 C -0.549105 2 C 0.314142 3 C -0.550118 4 H 0.235549 5 H 0.265944 6 H 0.254806 7 C -0.382945 8 C -0.285490 9 C -0.457002 10 H 0.195784 11 H 0.173689 12 H 0.171989 13 H 0.173828 14 H 0.180903 15 H 0.242689 16 H 0.257980 17 H 0.260312 18 H 0.262697 19 H 0.234349 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.208253 2 C 0.314142 3 C 0.206181 7 C 0.117725 8 C 0.069240 9 C 0.084460 APT charges: 1 1 C -0.256403 2 C 0.767016 3 C -0.274969 4 H 0.070784 5 H 0.129384 6 H 0.112444 7 C -0.206746 8 C 0.125062 9 C 0.077232 10 H 0.016024 11 H 0.000741 12 H -0.001155 13 H -0.019218 14 H -0.026010 15 H 0.067607 16 H 0.091887 17 H 0.124219 18 H 0.133168 19 H 0.068934 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.069919 2 C 0.767016 3 C 0.037643 7 C -0.047252 8 C 0.079834 9 C 0.092841 Electronic spatial extent (au): = 856.0768 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8582 Y= -0.0549 Z= 0.1035 Tot= 3.8600 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.4474 YY= -30.5680 ZZ= -35.1593 XY= -0.4928 XZ= -0.3518 YZ= 0.1640 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6109 YY= -1.5098 ZZ= -6.1011 XY= -0.4928 XZ= -0.3518 YZ= 0.1640 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.6766 YYY= 1.8795 ZZZ= 0.3212 XYY= 8.2946 XXY= -2.2463 XXZ= -1.3916 XZZ= 3.0362 YZZ= 0.1311 YYZ= 0.0048 XYZ= 1.0051 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -703.2965 YYYY= -208.9089 ZZZZ= -64.6601 XXXY= -14.4313 XXXZ= 0.8018 YYYX= 0.7444 YYYZ= 1.5881 ZZZX= -3.2347 ZZZY= -0.1686 XXYY= -158.2473 XXZZ= -140.8400 YYZZ= -44.0067 XXYZ= 1.4388 YYXZ= 0.7189 ZZXY= 0.1775 N-N= 2.438380916122D+02 E-N=-1.022860791883D+03 KE= 2.337505555327D+02 Exact polarizability: 77.660 -0.122 63.416 -1.195 0.195 49.300 Approx polarizability: 93.769 0.593 89.410 -2.586 0.301 74.386 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.9092 -2.8188 -0.0007 -0.0004 0.0004 7.5043 Low frequencies --- 48.5349 90.4307 97.4978 Diagonal vibrational polarizability: 10.0733476 6.3107436 18.0082591 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 48.5185 90.4270 97.4974 Red. masses -- 1.5279 1.0501 2.0438 Frc consts -- 0.0021 0.0051 0.0114 IR Inten -- 0.5275 1.8687 0.5078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.11 0.00 0.00 -0.03 0.01 0.00 -0.06 2 6 -0.00 -0.00 -0.03 -0.00 0.00 -0.01 0.00 0.00 0.04 3 6 0.01 -0.00 0.10 -0.00 0.00 0.04 -0.02 -0.01 -0.09 4 1 -0.01 -0.01 -0.01 0.02 0.02 0.27 -0.02 -0.00 0.01 5 1 0.26 0.07 0.22 -0.20 -0.20 -0.07 -0.21 -0.08 -0.18 6 1 -0.15 -0.04 0.31 0.12 0.13 -0.17 0.11 0.01 -0.25 7 6 -0.00 -0.00 -0.08 -0.00 -0.00 -0.00 0.00 0.02 0.18 8 6 -0.01 0.03 0.13 0.00 0.00 0.02 0.00 0.02 0.14 9 6 -0.00 -0.01 -0.01 -0.00 -0.01 -0.03 0.00 -0.04 -0.16 10 1 -0.01 0.03 0.17 0.00 0.00 -0.01 0.01 -0.03 -0.17 11 1 -0.01 0.17 -0.20 0.01 0.03 -0.08 0.13 0.08 -0.31 12 1 0.02 -0.25 -0.11 -0.01 -0.06 -0.06 -0.13 -0.20 -0.26 13 1 -0.00 -0.13 0.31 -0.01 -0.03 0.06 -0.12 -0.07 0.24 14 1 -0.02 0.25 0.23 0.01 0.05 0.04 0.13 0.15 0.20 15 1 0.01 0.15 -0.31 0.01 0.02 -0.04 -0.05 -0.05 0.29 16 1 -0.01 -0.29 -0.22 -0.01 -0.05 -0.03 0.06 0.15 0.24 17 1 0.01 -0.05 -0.14 -0.37 0.17 0.33 0.12 -0.12 -0.21 18 1 -0.03 0.04 -0.14 0.43 -0.18 0.29 -0.11 0.14 -0.19 19 1 -0.00 -0.00 -0.10 -0.01 0.00 -0.40 0.02 -0.01 0.01 4 5 6 A A A Frequencies -- 176.6163 181.4027 243.0062 Red. masses -- 1.1123 2.6467 1.0672 Frc consts -- 0.0204 0.0513 0.0371 IR Inten -- 9.6466 0.3419 1.0580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 -0.19 -0.04 -0.02 0.00 0.00 0.01 2 6 0.01 0.00 0.02 -0.01 -0.07 0.01 -0.00 -0.00 -0.00 3 6 0.01 0.00 0.04 0.13 0.08 -0.02 0.00 0.00 0.00 4 1 0.04 0.04 0.40 0.28 0.03 -0.06 -0.00 -0.00 -0.04 5 1 -0.38 -0.31 -0.18 0.13 0.20 -0.01 0.05 0.04 0.03 6 1 0.25 0.19 -0.34 0.08 0.18 -0.00 -0.03 -0.02 0.05 7 6 0.01 -0.02 -0.07 0.02 -0.16 0.05 -0.00 0.00 0.03 8 6 0.01 -0.00 -0.01 0.09 -0.07 0.03 -0.00 -0.01 -0.06 9 6 0.01 0.01 0.03 -0.04 0.20 -0.03 -0.00 0.00 0.01 10 1 0.01 0.05 0.16 0.12 0.37 -0.07 -0.01 0.12 0.56 11 1 -0.07 0.09 -0.04 -0.18 0.22 -0.04 -0.26 0.33 -0.31 12 1 0.07 -0.08 -0.00 -0.19 0.23 -0.04 0.26 -0.42 -0.14 13 1 0.04 -0.03 0.02 0.18 -0.07 0.03 0.01 0.04 -0.13 14 1 -0.02 0.04 0.01 0.19 -0.07 0.04 -0.01 -0.09 -0.10 15 1 0.04 0.05 -0.17 0.02 -0.15 0.04 -0.02 -0.10 0.18 16 1 -0.03 -0.13 -0.13 0.02 -0.15 0.06 0.02 0.18 0.12 17 1 0.17 -0.08 -0.16 -0.29 -0.12 -0.00 -0.01 0.02 0.03 18 1 -0.27 0.08 -0.14 -0.20 -0.08 -0.01 0.03 -0.01 0.03 19 1 -0.02 0.03 0.25 -0.22 0.10 -0.08 0.00 -0.01 -0.01 7 8 9 A A A Frequencies -- 329.0651 403.2505 417.5050 Red. masses -- 2.7474 1.8125 2.1167 Frc consts -- 0.1753 0.1736 0.2174 IR Inten -- 2.4317 3.0555 1.0811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.00 0.00 0.02 0.07 -0.03 -0.03 0.13 0.02 2 6 -0.03 -0.03 -0.01 -0.01 0.07 0.18 0.05 0.09 -0.13 3 6 -0.08 -0.08 -0.00 -0.12 -0.01 -0.04 -0.10 -0.09 0.02 4 1 -0.18 -0.06 -0.03 -0.23 -0.00 -0.24 -0.39 0.01 0.12 5 1 -0.02 -0.11 0.02 -0.20 0.17 -0.06 0.06 -0.36 0.07 6 1 -0.09 -0.17 0.05 -0.01 -0.27 -0.06 -0.12 -0.23 0.11 7 6 -0.00 0.04 0.00 0.03 -0.05 0.04 0.11 -0.02 -0.02 8 6 0.12 0.13 -0.02 0.06 -0.08 -0.03 0.05 -0.13 0.05 9 6 0.24 -0.03 0.01 0.02 0.01 -0.00 -0.04 0.03 -0.01 10 1 0.09 -0.20 0.04 0.07 0.08 0.06 0.10 0.18 -0.07 11 1 0.38 -0.06 0.02 -0.08 0.04 -0.02 -0.14 0.04 -0.01 12 1 0.37 -0.06 0.01 0.04 -0.00 -0.01 -0.19 0.07 -0.01 13 1 0.10 0.12 -0.01 0.07 -0.01 -0.11 0.07 -0.15 0.07 14 1 0.11 0.12 -0.02 0.10 -0.17 -0.07 0.05 -0.07 0.07 15 1 -0.10 0.03 0.03 0.24 0.16 -0.29 0.11 -0.14 0.15 16 1 -0.06 0.08 0.02 -0.16 -0.41 -0.15 0.34 0.16 0.08 17 1 -0.35 -0.09 0.04 -0.08 -0.10 -0.08 -0.02 0.22 0.06 18 1 -0.28 -0.11 0.03 0.15 0.29 -0.08 -0.15 -0.06 0.06 19 1 -0.27 0.20 -0.03 0.02 0.03 -0.24 -0.05 0.23 0.15 10 11 12 A A A Frequencies -- 494.5002 640.3294 785.1266 Red. masses -- 2.6665 1.3829 1.7972 Frc consts -- 0.3842 0.3341 0.6527 IR Inten -- 0.2890 6.5747 1.4170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.00 0.01 -0.00 -0.01 0.02 0.14 0.05 2 6 0.18 -0.02 0.09 0.00 0.01 -0.09 -0.01 0.01 0.00 3 6 0.15 -0.15 -0.02 0.01 -0.00 -0.04 0.09 -0.06 -0.08 4 1 0.02 -0.13 -0.11 -0.00 0.02 0.16 -0.00 -0.00 0.19 5 1 0.10 -0.12 -0.04 0.19 -0.19 0.03 0.37 -0.42 0.03 6 1 0.23 -0.34 -0.03 -0.10 0.13 0.05 -0.08 0.03 0.10 7 6 0.07 0.14 0.01 -0.02 0.02 0.16 -0.10 -0.13 0.04 8 6 -0.11 0.05 -0.02 -0.00 0.01 0.01 -0.03 0.04 -0.05 9 6 -0.13 -0.02 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.02 10 1 -0.12 0.00 0.02 -0.01 -0.01 0.01 -0.12 -0.11 0.10 11 1 -0.16 -0.00 -0.01 0.03 0.04 -0.05 -0.02 -0.09 0.10 12 1 -0.13 -0.02 0.00 -0.01 -0.06 -0.03 0.25 0.08 0.05 13 1 -0.21 0.11 -0.08 -0.08 0.24 -0.25 -0.01 -0.16 0.16 14 1 -0.17 0.00 -0.05 0.08 -0.31 -0.13 0.10 0.25 0.06 15 1 0.10 0.21 -0.10 0.02 0.30 -0.28 -0.05 -0.12 0.01 16 1 -0.04 -0.02 -0.07 -0.10 -0.46 -0.10 -0.31 -0.06 0.05 17 1 -0.35 -0.26 0.00 0.09 0.20 0.06 0.04 0.03 -0.05 18 1 -0.17 -0.02 -0.03 -0.15 -0.26 0.05 0.13 0.39 -0.02 19 1 -0.16 0.38 -0.14 0.01 0.04 0.18 0.03 0.05 -0.13 13 14 15 A A A Frequencies -- 802.4829 824.8196 925.5113 Red. masses -- 1.2014 1.5788 1.9388 Frc consts -- 0.4558 0.6328 0.9785 IR Inten -- 6.0964 6.6246 5.1810 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.08 0.00 0.13 -0.05 -0.03 0.07 -0.00 2 6 -0.02 -0.00 -0.00 -0.00 -0.02 -0.00 -0.07 -0.03 0.01 3 6 0.00 0.01 -0.04 0.06 -0.06 0.07 0.06 -0.09 -0.00 4 1 -0.02 0.04 0.15 0.08 -0.11 -0.20 0.27 -0.15 -0.01 5 1 0.18 -0.23 0.02 -0.20 0.21 -0.04 0.03 0.04 -0.00 6 1 -0.14 0.14 0.08 0.25 -0.25 -0.10 0.03 0.05 -0.02 7 6 0.01 0.01 -0.06 -0.07 -0.10 -0.04 -0.09 0.14 -0.02 8 6 0.00 0.00 0.06 -0.02 0.04 0.05 -0.00 -0.12 0.02 9 6 0.01 0.00 0.02 0.00 0.02 0.03 0.13 -0.03 -0.00 10 1 0.03 -0.00 -0.13 -0.10 -0.12 -0.12 0.52 0.41 -0.05 11 1 0.21 0.13 -0.14 0.33 0.12 -0.13 -0.28 0.05 -0.03 12 1 -0.23 -0.16 -0.08 -0.15 -0.19 -0.09 -0.16 0.14 0.03 13 1 0.13 0.24 -0.22 0.20 0.22 -0.18 -0.22 -0.11 0.02 14 1 -0.13 -0.32 -0.10 -0.12 -0.25 -0.09 -0.12 -0.09 0.03 15 1 -0.08 -0.01 -0.01 -0.20 -0.13 0.03 -0.20 0.14 -0.01 16 1 0.17 0.05 -0.02 0.02 -0.01 0.02 -0.13 0.07 -0.04 17 1 -0.08 -0.33 -0.08 0.13 0.34 0.01 0.10 0.17 -0.02 18 1 0.13 0.38 -0.06 0.04 -0.02 0.05 0.09 0.13 0.03 19 1 -0.01 -0.08 -0.23 0.03 0.06 0.13 0.01 -0.09 0.01 16 17 18 A A A Frequencies -- 970.5324 995.4497 1008.0212 Red. masses -- 1.2945 1.5785 1.4879 Frc consts -- 0.7184 0.9216 0.8908 IR Inten -- 11.9418 19.5209 8.2286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.03 0.11 0.01 0.06 0.04 0.08 -0.00 2 6 -0.05 -0.03 -0.04 0.06 -0.00 -0.09 0.01 -0.07 0.02 3 6 0.01 -0.04 0.04 -0.04 0.02 0.06 -0.11 -0.09 -0.02 4 1 0.14 -0.10 -0.08 0.01 -0.01 -0.11 0.51 -0.26 0.09 5 1 -0.11 0.10 -0.01 -0.15 0.17 0.01 0.04 0.26 0.08 6 1 0.06 0.00 -0.04 0.05 0.05 -0.07 -0.27 0.54 -0.07 7 6 0.05 0.03 0.01 -0.09 -0.05 0.01 0.04 0.02 -0.01 8 6 0.02 0.03 0.01 -0.04 -0.03 0.02 0.06 0.02 -0.01 9 6 -0.05 -0.01 -0.05 0.05 0.02 -0.04 -0.06 -0.02 0.02 10 1 -0.16 -0.09 0.15 0.06 0.04 0.07 -0.09 -0.06 -0.02 11 1 -0.16 -0.14 0.12 -0.07 -0.05 0.06 0.02 -0.00 -0.02 12 1 0.26 0.11 0.05 0.18 0.12 0.03 -0.09 -0.08 -0.01 13 1 -0.14 0.09 -0.04 -0.20 0.02 -0.02 0.16 -0.01 0.01 14 1 0.32 -0.04 -0.00 0.08 -0.10 -0.00 0.03 0.05 0.00 15 1 -0.12 0.08 -0.04 -0.38 0.04 -0.08 0.13 -0.01 0.02 16 1 0.55 -0.19 -0.04 0.19 -0.05 0.02 -0.10 0.04 -0.01 17 1 0.13 0.06 -0.08 -0.26 -0.41 0.03 -0.04 -0.01 0.00 18 1 0.19 0.27 0.03 -0.16 0.03 -0.09 -0.05 -0.02 0.01 19 1 -0.00 -0.27 -0.08 -0.00 0.50 -0.15 -0.00 0.30 0.01 19 20 21 A A A Frequencies -- 1052.0027 1111.3833 1143.5517 Red. masses -- 2.3986 2.1088 1.9591 Frc consts -- 1.5640 1.5346 1.5094 IR Inten -- 0.4133 9.9768 19.8481 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.01 -0.04 0.04 0.02 0.04 0.01 -0.09 2 6 0.01 0.00 -0.03 0.07 -0.07 -0.05 -0.01 -0.01 0.18 3 6 0.03 0.04 0.02 -0.06 0.03 0.03 -0.01 0.02 -0.09 4 1 -0.19 0.10 -0.06 -0.11 0.04 -0.04 -0.04 0.07 0.23 5 1 -0.03 -0.06 -0.02 -0.06 0.08 0.02 0.18 -0.13 0.00 6 1 0.11 -0.16 0.00 -0.01 0.06 -0.05 -0.17 0.04 0.11 7 6 -0.10 0.05 -0.01 0.11 -0.14 0.04 -0.00 -0.05 -0.11 8 6 0.26 0.05 -0.00 -0.04 0.17 -0.03 -0.00 0.06 0.10 9 6 -0.14 -0.14 0.02 0.04 -0.10 0.02 0.01 -0.04 -0.07 10 1 0.02 0.04 0.00 0.38 0.29 -0.05 0.07 0.08 0.14 11 1 -0.34 -0.11 0.01 -0.35 0.04 -0.07 -0.29 -0.13 0.09 12 1 -0.30 -0.08 0.03 -0.35 0.07 0.05 0.15 0.18 0.05 13 1 0.29 0.05 -0.01 -0.33 0.19 -0.02 -0.21 0.28 -0.14 14 1 0.34 0.02 -0.01 -0.31 0.16 -0.06 0.18 -0.25 -0.03 15 1 -0.45 0.13 -0.06 -0.06 -0.09 -0.01 -0.21 -0.14 0.06 16 1 -0.33 0.13 0.01 -0.10 -0.12 0.02 0.23 0.11 0.00 17 1 -0.04 -0.06 0.01 0.13 0.02 -0.08 -0.07 0.16 0.08 18 1 -0.02 0.05 -0.03 0.13 0.13 0.05 -0.05 -0.26 0.02 19 1 -0.00 0.05 -0.04 -0.00 -0.11 -0.06 0.02 0.15 0.24 22 23 24 A A A Frequencies -- 1213.2798 1254.1504 1314.3812 Red. masses -- 1.6291 1.5760 1.5939 Frc consts -- 1.4130 1.4605 1.6223 IR Inten -- 34.8607 20.4245 107.1525 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.01 0.03 -0.03 0.03 -0.03 -0.05 -0.01 2 6 -0.13 0.06 0.03 -0.10 0.09 -0.07 0.05 0.17 0.02 3 6 0.05 -0.02 -0.01 0.03 -0.04 0.04 -0.04 -0.07 0.00 4 1 0.12 -0.05 0.02 0.18 -0.12 -0.14 0.23 -0.13 0.06 5 1 -0.02 -0.10 -0.04 -0.06 -0.01 -0.01 0.28 0.13 0.15 6 1 -0.00 -0.12 0.08 0.11 -0.08 -0.05 0.16 0.06 -0.26 7 6 -0.05 -0.02 0.03 0.00 -0.03 -0.01 -0.03 -0.09 -0.01 8 6 0.01 0.07 -0.10 -0.00 0.06 0.10 0.02 0.00 -0.02 9 6 0.01 -0.05 0.06 0.00 -0.04 -0.07 -0.00 0.01 0.04 10 1 0.17 0.10 -0.13 0.06 0.07 0.15 -0.00 -0.02 -0.06 11 1 -0.03 0.11 -0.11 -0.22 -0.13 0.07 0.06 0.06 -0.03 12 1 -0.28 -0.08 0.01 0.11 0.18 0.04 -0.08 -0.09 -0.02 13 1 0.09 -0.08 0.07 0.15 0.22 -0.09 -0.34 -0.00 0.02 14 1 0.04 0.25 -0.02 -0.04 -0.19 -0.02 0.17 0.01 -0.01 15 1 0.20 -0.03 0.01 0.63 -0.10 0.01 -0.11 0.21 -0.37 16 1 0.67 -0.20 0.01 -0.31 0.15 0.04 0.06 0.38 0.19 17 1 -0.17 -0.04 0.12 -0.08 -0.07 0.06 -0.06 -0.04 0.02 18 1 -0.17 -0.06 -0.09 -0.15 0.04 -0.09 -0.01 -0.02 -0.00 19 1 0.02 0.19 0.02 0.00 0.01 -0.12 0.02 -0.32 0.05 25 26 27 A A A Frequencies -- 1326.7548 1347.2506 1366.6431 Red. masses -- 1.1775 1.2334 1.1819 Frc consts -- 1.2212 1.3190 1.3006 IR Inten -- 39.8544 43.7567 49.4259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 -0.03 0.06 0.01 0.02 0.05 0.00 2 6 0.05 0.03 0.02 0.04 -0.03 -0.01 -0.06 0.05 0.01 3 6 -0.02 -0.01 -0.01 -0.02 0.02 0.01 -0.03 0.02 0.01 4 1 0.01 -0.01 0.05 -0.05 0.03 -0.02 0.21 -0.08 -0.11 5 1 0.13 0.05 0.06 0.06 -0.02 0.03 0.25 -0.18 0.11 6 1 0.05 0.04 -0.10 0.05 0.01 -0.07 0.21 -0.13 -0.20 7 6 -0.06 -0.00 0.04 -0.07 0.02 -0.02 0.04 0.02 -0.01 8 6 -0.01 0.01 0.01 -0.08 0.01 0.00 0.06 -0.01 -0.00 9 6 0.00 -0.02 -0.06 0.02 -0.03 0.03 -0.01 0.02 -0.00 10 1 0.03 0.04 0.09 0.12 0.07 -0.04 -0.07 -0.05 0.00 11 1 -0.15 -0.11 0.05 0.01 0.07 -0.07 0.01 -0.01 0.03 12 1 0.12 0.13 0.02 -0.08 0.01 0.03 0.00 -0.04 -0.02 13 1 0.62 -0.05 0.01 0.15 0.02 -0.03 -0.25 0.03 -0.01 14 1 -0.52 0.05 -0.02 0.59 -0.03 0.03 -0.21 0.03 -0.00 15 1 -0.08 0.11 -0.10 0.31 -0.05 0.02 -0.18 -0.22 0.33 16 1 0.27 -0.01 0.06 0.03 0.02 -0.01 -0.10 -0.32 -0.16 17 1 0.04 -0.14 -0.13 0.17 -0.31 -0.33 -0.02 -0.30 -0.17 18 1 0.12 -0.12 0.13 0.16 -0.33 0.28 -0.04 -0.32 0.15 19 1 0.00 -0.11 0.09 -0.00 -0.05 -0.04 0.05 -0.12 -0.04 28 29 30 A A A Frequencies -- 1372.0195 1397.9519 1437.4629 Red. masses -- 1.2018 1.4266 1.4040 Frc consts -- 1.3330 1.6426 1.7093 IR Inten -- 18.5899 35.1727 17.0024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 -0.01 -0.01 -0.04 0.01 0.03 0.04 -0.02 2 6 0.02 -0.03 0.01 0.05 0.14 -0.01 -0.08 -0.01 0.01 3 6 -0.08 0.04 0.02 0.03 -0.07 -0.02 0.00 0.03 0.03 4 1 0.07 -0.02 -0.11 0.03 -0.03 0.20 0.19 -0.09 -0.39 5 1 0.43 -0.12 0.22 -0.18 0.27 -0.07 -0.08 -0.42 -0.06 6 1 0.32 -0.06 -0.39 -0.16 0.09 0.14 -0.05 0.03 0.08 7 6 -0.00 0.03 -0.01 0.04 0.01 -0.01 0.13 -0.02 0.02 8 6 -0.06 0.01 -0.00 -0.08 0.01 -0.01 -0.09 -0.01 -0.01 9 6 0.01 -0.02 0.00 0.02 -0.02 0.00 0.03 0.00 -0.00 10 1 0.06 0.04 -0.01 0.05 0.01 -0.01 -0.03 -0.07 -0.00 11 1 -0.01 0.02 -0.04 -0.06 0.05 -0.06 -0.11 0.02 -0.01 12 1 -0.01 0.04 0.02 -0.05 0.07 0.04 -0.08 0.02 -0.01 13 1 0.22 -0.01 -0.00 0.32 -0.00 -0.02 0.31 -0.03 -0.02 14 1 0.21 -0.01 0.01 0.27 0.02 0.02 0.18 0.04 0.03 15 1 -0.01 -0.08 0.14 -0.38 -0.22 0.34 -0.36 0.23 -0.24 16 1 0.01 -0.13 -0.08 -0.18 -0.34 -0.18 -0.14 0.21 0.10 17 1 -0.02 0.30 0.21 -0.08 0.01 0.08 -0.19 -0.13 0.02 18 1 0.00 0.32 -0.18 -0.12 0.03 -0.08 0.00 -0.07 0.02 19 1 -0.05 0.17 0.06 0.02 -0.21 -0.05 0.05 -0.06 0.19 31 32 33 A A A Frequencies -- 1451.3278 1453.3331 1467.2088 Red. masses -- 1.1718 1.2036 1.1723 Frc consts -- 1.4542 1.4978 1.4869 IR Inten -- 3.0826 3.7918 34.4184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 -0.02 -0.03 -0.03 0.02 0.02 -0.02 2 6 0.04 0.03 -0.01 0.04 0.03 -0.01 -0.08 -0.03 -0.05 3 6 0.01 -0.01 0.02 0.01 -0.01 0.01 0.01 -0.01 -0.03 4 1 0.00 -0.05 -0.30 -0.06 -0.02 -0.19 -0.05 0.08 0.48 5 1 -0.10 -0.19 -0.05 -0.06 -0.08 -0.03 0.09 0.38 0.06 6 1 -0.10 0.21 0.05 -0.07 0.19 0.01 0.15 -0.32 -0.05 7 6 -0.03 -0.00 -0.00 -0.06 0.01 -0.00 0.06 0.00 0.01 8 6 0.02 0.01 0.00 0.02 0.00 0.00 -0.01 -0.00 -0.00 9 6 -0.09 -0.04 0.01 0.08 0.04 -0.00 -0.01 -0.00 0.00 10 1 0.24 0.31 -0.06 -0.25 -0.32 0.07 0.02 0.03 -0.00 11 1 0.36 0.05 -0.13 -0.35 -0.04 0.14 0.04 0.01 -0.02 12 1 0.35 0.09 0.11 -0.37 -0.10 -0.11 0.03 0.01 0.01 13 1 -0.10 -0.00 0.02 -0.10 -0.01 0.03 0.02 -0.02 0.01 14 1 -0.03 -0.02 -0.02 -0.00 -0.04 -0.02 0.04 -0.01 -0.00 15 1 0.06 -0.08 0.09 0.16 -0.11 0.12 -0.00 0.05 -0.05 16 1 -0.01 -0.09 -0.04 0.02 -0.11 -0.06 -0.13 0.04 0.02 17 1 -0.21 -0.11 0.05 -0.15 -0.10 0.02 -0.27 -0.26 0.01 18 1 0.23 0.14 0.02 0.31 0.17 0.04 0.26 0.13 0.05 19 1 0.02 -0.06 0.40 -0.02 0.05 0.42 0.03 0.06 0.45 34 35 36 A A A Frequencies -- 1510.7778 1514.7040 1519.5069 Red. masses -- 1.1459 1.1941 1.2007 Frc consts -- 1.5410 1.6142 1.6334 IR Inten -- 16.1741 8.7337 11.4700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.00 -0.02 -0.02 0.00 -0.02 -0.06 0.00 2 6 -0.02 0.06 -0.00 0.07 0.01 -0.02 -0.06 0.05 0.01 3 6 0.00 -0.00 -0.00 -0.06 0.07 -0.02 0.03 -0.04 0.01 4 1 0.14 -0.04 0.02 0.62 -0.12 0.16 -0.15 0.01 -0.06 5 1 -0.05 -0.04 -0.03 -0.18 -0.18 -0.09 0.04 0.04 0.02 6 1 -0.03 -0.09 0.06 -0.11 -0.50 0.27 0.03 0.15 -0.07 7 6 0.01 -0.02 0.00 -0.03 -0.00 0.00 0.04 -0.01 -0.00 8 6 -0.01 -0.05 0.01 0.01 0.02 -0.00 0.01 0.03 -0.01 9 6 -0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 0.01 10 1 0.09 0.11 -0.06 -0.04 -0.04 0.04 -0.10 -0.13 -0.05 11 1 0.02 -0.14 0.15 0.01 0.07 -0.08 -0.03 0.23 -0.25 12 1 0.06 -0.20 -0.08 -0.03 0.11 0.04 0.05 0.27 0.14 13 1 0.01 0.30 -0.36 -0.02 -0.14 0.17 -0.04 -0.22 0.26 14 1 0.01 0.41 0.21 -0.01 -0.20 -0.10 -0.05 -0.30 -0.15 15 1 -0.08 -0.00 -0.01 0.03 -0.01 0.01 -0.15 0.03 -0.02 16 1 -0.04 -0.01 0.01 -0.01 -0.01 -0.00 -0.05 0.02 0.01 17 1 0.28 0.04 -0.14 0.08 0.04 -0.03 0.32 0.01 -0.17 18 1 0.29 0.04 0.10 0.10 0.07 0.02 0.24 -0.05 0.12 19 1 -0.13 0.43 0.01 -0.04 0.06 0.02 -0.12 0.45 -0.05 37 38 39 A A A Frequencies -- 1528.8976 1531.3630 2905.9380 Red. masses -- 1.0473 1.0779 1.0730 Frc consts -- 1.4424 1.4893 5.3384 IR Inten -- 12.4760 5.6257 55.2960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 0.02 -0.02 -0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 4 1 -0.01 0.00 -0.01 0.03 0.00 0.02 0.00 0.01 -0.00 5 1 0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.00 0.03 6 1 0.00 0.01 -0.01 -0.00 -0.03 0.01 -0.01 -0.00 -0.01 7 6 -0.00 -0.00 0.00 -0.02 0.00 -0.00 0.00 0.03 -0.07 8 6 0.01 -0.03 -0.01 0.02 -0.05 0.02 -0.00 -0.00 0.00 9 6 0.01 -0.03 -0.04 0.01 -0.03 0.03 -0.00 0.00 -0.00 10 1 -0.11 -0.01 0.61 -0.16 -0.29 -0.32 0.00 -0.00 0.00 11 1 0.38 0.04 -0.14 -0.27 0.39 -0.38 0.00 0.00 0.00 12 1 -0.41 0.43 0.12 0.21 0.31 0.19 -0.00 -0.00 0.00 13 1 -0.06 0.10 -0.15 -0.03 0.22 -0.26 -0.00 -0.01 -0.00 14 1 0.00 0.19 0.08 -0.06 0.27 0.15 0.00 0.02 -0.03 15 1 -0.01 0.01 -0.02 0.07 -0.00 -0.01 0.00 -0.02 -0.05 16 1 0.02 0.01 0.01 0.01 0.02 0.01 -0.07 -0.41 0.90 17 1 0.00 0.00 0.00 -0.07 0.00 0.04 0.01 -0.01 0.02 18 1 0.01 0.00 0.00 -0.04 0.02 -0.03 0.01 -0.01 -0.03 19 1 -0.00 0.00 0.00 0.03 -0.09 0.02 -0.01 -0.00 0.00 40 41 42 A A A Frequencies -- 2991.1803 3012.9689 3018.0658 Red. masses -- 1.0567 1.0686 1.0563 Frc consts -- 5.5702 5.7154 5.6687 IR Inten -- 59.4762 30.7504 16.8031 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 0.01 -0.03 -0.01 0.02 -0.04 -0.01 2 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 0.04 -0.00 -0.05 -0.00 0.00 0.00 -0.01 0.00 0.01 4 1 0.06 0.20 -0.04 -0.00 0.00 -0.00 -0.01 -0.03 0.01 5 1 -0.38 -0.08 0.85 0.00 0.00 -0.01 0.07 0.02 -0.16 6 1 -0.16 -0.06 -0.16 -0.00 0.00 -0.00 0.01 0.00 0.01 7 6 -0.00 0.00 0.01 -0.00 -0.05 -0.04 0.00 0.04 0.02 8 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 9 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 12 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 13 1 0.00 0.01 0.01 -0.01 -0.07 -0.06 0.00 0.04 0.04 14 1 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.02 15 1 -0.01 -0.07 -0.05 0.07 0.65 0.48 -0.04 -0.44 -0.32 16 1 0.00 0.02 -0.03 -0.01 -0.04 0.03 0.00 0.01 0.02 17 1 -0.04 0.04 -0.08 -0.16 0.14 -0.25 -0.22 0.20 -0.35 18 1 -0.04 0.04 0.09 -0.17 0.17 0.36 -0.25 0.25 0.52 19 1 0.04 0.01 -0.00 0.16 0.03 -0.01 0.23 0.04 -0.01 43 44 45 A A A Frequencies -- 3050.3644 3053.1284 3062.1094 Red. masses -- 1.0654 1.0846 1.0380 Frc consts -- 5.8406 5.9568 5.7343 IR Inten -- 6.4004 12.4653 15.7224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.04 -0.01 0.01 -0.08 0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 7 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 0.01 0.06 -0.03 -0.00 -0.03 0.01 0.00 0.01 -0.01 9 6 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.04 0.03 -0.01 10 1 0.03 -0.02 0.01 -0.02 0.02 -0.00 -0.31 0.29 -0.06 11 1 0.01 0.09 0.08 -0.01 -0.05 -0.05 -0.05 -0.45 -0.42 12 1 0.01 0.06 -0.14 -0.01 -0.03 0.08 -0.06 -0.24 0.57 13 1 -0.03 -0.37 -0.36 0.01 0.20 0.19 -0.01 -0.09 -0.09 14 1 -0.05 -0.29 0.66 0.02 0.12 -0.28 -0.01 -0.07 0.16 15 1 -0.00 -0.04 -0.03 0.00 0.03 0.02 0.00 -0.01 -0.01 16 1 -0.00 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 17 1 0.16 -0.15 0.23 0.36 -0.33 0.52 -0.01 0.01 -0.01 18 1 -0.11 0.11 0.21 -0.23 0.23 0.43 0.00 -0.00 -0.00 19 1 -0.02 -0.01 -0.01 -0.06 -0.01 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3075.7692 3090.7896 3129.6553 Red. masses -- 1.0762 1.1038 1.1042 Frc consts -- 5.9989 6.2128 6.3720 IR Inten -- 8.7224 4.7194 22.2279 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.04 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.09 -0.28 0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 1 -0.13 -0.03 0.23 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 1 0.68 0.23 0.57 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.03 -0.08 0.00 -0.01 -0.03 9 6 0.00 0.00 0.00 -0.00 0.01 0.03 -0.00 -0.02 -0.09 10 1 -0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.02 11 1 -0.00 -0.00 -0.00 -0.02 -0.15 -0.14 0.06 0.50 0.45 12 1 0.00 0.00 -0.00 0.02 0.08 -0.18 -0.07 -0.27 0.61 13 1 0.00 0.01 0.01 0.04 0.57 0.51 0.02 0.16 0.14 14 1 -0.00 -0.00 0.00 -0.04 -0.24 0.51 -0.02 -0.08 0.17 15 1 -0.00 -0.01 -0.00 0.01 0.07 0.05 -0.00 0.01 0.01 16 1 0.00 -0.00 0.01 -0.00 -0.02 0.03 0.00 -0.00 0.00 17 1 -0.01 0.01 -0.02 -0.02 0.02 -0.04 -0.01 0.00 -0.01 18 1 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.00 19 1 0.00 0.00 -0.00 0.02 0.00 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 3149.7523 3175.7762 3183.2880 Red. masses -- 1.1015 1.1024 1.1004 Frc consts -- 6.4383 6.5510 6.5701 IR Inten -- 7.7040 2.9605 3.6200 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.09 -0.00 0.00 2 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 -0.04 -0.08 0.00 -0.00 -0.00 -0.00 4 1 -0.00 -0.00 0.00 0.27 0.89 -0.12 0.01 0.04 -0.00 5 1 0.00 -0.00 -0.00 0.04 -0.00 -0.11 0.00 -0.00 -0.00 6 1 0.00 0.00 0.00 0.23 0.08 0.21 0.01 0.00 0.01 7 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 6 -0.05 0.08 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 1 0.67 -0.59 0.13 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 -0.04 -0.21 -0.21 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 1 -0.04 -0.10 0.27 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 -0.00 -0.04 -0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 -0.00 -0.02 0.03 -0.00 0.00 -0.00 0.00 0.00 -0.01 15 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.09 -0.09 0.16 18 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.06 -0.07 -0.15 19 1 0.00 0.00 -0.00 -0.04 -0.01 0.00 0.94 0.20 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 85.10173 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 259.870299 1026.234725 1228.354111 X 0.999998 0.001589 -0.001312 Y -0.001588 0.999999 0.000206 Z 0.001312 -0.000204 0.999999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33330 0.08440 0.07051 Rotational constants (GHZ): 6.94478 1.75860 1.46924 Zero-point vibrational energy 458449.7 (Joules/Mol) 109.57210 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 69.81 130.10 140.28 254.11 261.00 (Kelvin) 349.63 473.45 580.19 600.70 711.48 921.29 1129.62 1154.59 1186.73 1331.60 1396.38 1432.23 1450.32 1513.60 1599.03 1645.32 1745.64 1804.44 1891.10 1908.90 1938.39 1966.29 1974.03 2011.34 2068.19 2088.14 2091.02 2110.99 2173.67 2179.32 2186.23 2199.74 2203.29 4181.00 4303.64 4334.99 4342.32 4388.79 4392.77 4405.69 4425.35 4446.96 4502.88 4531.79 4569.23 4580.04 Zero-point correction= 0.174614 (Hartree/Particle) Thermal correction to Energy= 0.183414 Thermal correction to Enthalpy= 0.184358 Thermal correction to Gibbs Free Energy= 0.141255 Sum of electronic and zero-point Energies= -236.012155 Sum of electronic and thermal Energies= -236.003355 Sum of electronic and thermal Enthalpies= -236.002411 Sum of electronic and thermal Free Energies= -236.045514 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 115.094 30.296 90.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.237 Rotational 0.889 2.981 27.285 Vibrational 113.317 24.334 24.196 Vibration 1 0.595 1.978 4.877 Vibration 2 0.602 1.956 3.651 Vibration 3 0.603 1.951 3.504 Vibration 4 0.628 1.871 2.364 Vibration 5 0.630 1.865 2.314 Vibration 6 0.659 1.774 1.781 Vibration 7 0.712 1.617 1.265 Vibration 8 0.769 1.463 0.951 Vibration 9 0.781 1.432 0.900 Vibration 10 0.850 1.262 0.672 Q Log10(Q) Ln(Q) Total Bot 0.106448D-64 -64.972862 -149.605544 Total V=0 0.220825D+16 15.344049 35.330978 Vib (Bot) 0.168371D-77 -77.773733 -179.080637 Vib (Bot) 1 0.426130D+01 0.629542 1.449575 Vib (Bot) 2 0.227354D+01 0.356703 0.821338 Vib (Bot) 3 0.210596D+01 0.323450 0.744771 Vib (Bot) 4 0.113853D+01 0.056344 0.129738 Vib (Bot) 5 0.110667D+01 0.044018 0.101355 Vib (Bot) 6 0.805784D+00 -0.093781 -0.215939 Vib (Bot) 7 0.568135D+00 -0.245549 -0.565397 Vib (Bot) 8 0.440944D+00 -0.355616 -0.818837 Vib (Bot) 9 0.421368D+00 -0.375338 -0.864248 Vib (Bot) 10 0.333980D+00 -0.476279 -1.096673 Vib (V=0) 0.349284D+03 2.543178 5.855885 Vib (V=0) 1 0.479054D+01 0.680384 1.566643 Vib (V=0) 2 0.282787D+01 0.451460 1.039524 Vib (V=0) 3 0.266450D+01 0.425616 0.980017 Vib (V=0) 4 0.174348D+01 0.241418 0.555885 Vib (V=0) 5 0.171438D+01 0.234107 0.539051 Vib (V=0) 6 0.144831D+01 0.160861 0.370396 Vib (V=0) 7 0.125682D+01 0.099273 0.228585 Vib (V=0) 8 0.116666D+01 0.066943 0.154143 Vib (V=0) 9 0.115387D+01 0.062158 0.143125 Vib (V=0) 10 0.110128D+01 0.041899 0.096477 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308575D+08 7.489361 17.244892 Rotational 0.204884D+06 5.311509 12.230202 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001021 0.000004519 0.000001584 2 6 0.000003190 -0.000003224 -0.000004456 3 6 -0.000005056 -0.000001397 0.000002754 4 1 0.000000504 0.000000602 -0.000000550 5 1 0.000001626 0.000000866 -0.000001508 6 1 0.000001720 -0.000001126 -0.000000882 7 6 -0.000002415 0.000001614 0.000006235 8 6 -0.000000218 0.000000433 -0.000000934 9 6 0.000000188 -0.000001024 0.000000556 10 1 -0.000000138 0.000001080 -0.000000093 11 1 0.000000344 0.000000799 -0.000000458 12 1 -0.000000364 0.000000655 0.000000428 13 1 0.000000505 -0.000000046 0.000000762 14 1 0.000000397 0.000000021 -0.000000160 15 1 0.000000359 -0.000000699 -0.000001162 16 1 -0.000001325 0.000000091 -0.000001157 17 1 -0.000000552 0.000000105 -0.000000369 18 1 0.000000111 -0.000001796 0.000000029 19 1 0.000000105 -0.000001474 -0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006235 RMS 0.000001758 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004379 RMS 0.000000809 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00048 0.00056 0.00230 0.00253 0.00299 Eigenvalues --- 0.01910 0.02484 0.03634 0.03714 0.04040 Eigenvalues --- 0.04650 0.04670 0.04770 0.04784 0.05293 Eigenvalues --- 0.05540 0.07220 0.08042 0.09826 0.10957 Eigenvalues --- 0.11912 0.12349 0.12622 0.12821 0.13232 Eigenvalues --- 0.13983 0.14759 0.15138 0.16616 0.18372 Eigenvalues --- 0.20150 0.21462 0.22815 0.27896 0.30014 Eigenvalues --- 0.30337 0.31835 0.32255 0.32614 0.32793 Eigenvalues --- 0.33135 0.33419 0.33928 0.34083 0.34258 Eigenvalues --- 0.34421 0.35056 0.35144 0.35675 0.35706 Eigenvalues --- 0.37999 Angle between quadratic step and forces= 75.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77303 -0.00000 0.00000 -0.00000 -0.00000 2.77303 R2 2.08254 0.00000 0.00000 -0.00000 -0.00000 2.08254 R3 2.08503 -0.00000 0.00000 0.00000 0.00000 2.08503 R4 2.06063 0.00000 0.00000 0.00000 0.00000 2.06064 R5 2.77651 -0.00000 0.00000 -0.00001 -0.00001 2.77650 R6 2.77270 0.00000 0.00000 0.00002 0.00002 2.77272 R7 2.06256 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R8 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 R9 2.07605 0.00000 0.00000 0.00001 0.00001 2.07605 R10 2.89719 -0.00000 0.00000 0.00000 0.00000 2.89719 R11 2.08593 -0.00000 0.00000 -0.00000 -0.00000 2.08593 R12 2.10762 -0.00000 0.00000 -0.00001 -0.00001 2.10762 R13 2.89732 0.00000 0.00000 0.00000 0.00000 2.89732 R14 2.07222 -0.00000 0.00000 -0.00000 -0.00000 2.07222 R15 2.07435 0.00000 0.00000 0.00000 0.00000 2.07435 R16 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R17 2.07034 -0.00000 0.00000 -0.00000 -0.00000 2.07034 R18 2.07047 0.00000 0.00000 0.00000 0.00000 2.07048 A1 1.90482 -0.00000 0.00000 0.00002 0.00002 1.90484 A2 1.89803 0.00000 0.00000 -0.00002 -0.00002 1.89801 A3 1.99285 0.00000 0.00000 0.00000 0.00000 1.99285 A4 1.80646 -0.00000 0.00000 -0.00001 -0.00001 1.80645 A5 1.93244 -0.00000 0.00000 0.00000 0.00000 1.93244 A6 1.91974 0.00000 0.00000 -0.00001 -0.00001 1.91973 A7 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A8 2.11453 0.00000 0.00000 0.00001 0.00001 2.11454 A9 2.08549 -0.00000 0.00000 -0.00001 -0.00001 2.08549 A10 1.99469 0.00000 0.00000 0.00001 0.00001 1.99470 A11 1.85661 0.00000 0.00000 0.00002 0.00002 1.85663 A12 1.93794 0.00000 0.00000 -0.00001 -0.00001 1.93793 A13 1.89631 0.00000 0.00000 0.00002 0.00002 1.89633 A14 1.94675 -0.00000 0.00000 -0.00001 -0.00001 1.94674 A15 1.82029 -0.00000 0.00000 -0.00004 -0.00004 1.82025 A16 2.10150 -0.00000 0.00000 -0.00002 -0.00002 2.10148 A17 1.88707 -0.00000 0.00000 -0.00001 -0.00001 1.88706 A18 1.78146 0.00000 0.00000 0.00002 0.00002 1.78148 A19 1.96368 0.00000 0.00000 0.00000 0.00000 1.96368 A20 1.92727 -0.00000 0.00000 -0.00001 -0.00001 1.92726 A21 1.76522 0.00000 0.00000 0.00003 0.00003 1.76525 A22 1.94589 0.00000 0.00000 0.00000 0.00000 1.94590 A23 1.91939 -0.00000 0.00000 -0.00001 -0.00001 1.91938 A24 1.90339 -0.00000 0.00000 -0.00000 -0.00000 1.90339 A25 1.91372 0.00000 0.00000 0.00000 0.00000 1.91372 A26 1.91433 0.00000 0.00000 0.00000 0.00000 1.91433 A27 1.86534 0.00000 0.00000 0.00000 0.00000 1.86535 A28 1.92265 -0.00000 0.00000 0.00000 0.00000 1.92265 A29 1.94520 -0.00000 0.00000 -0.00000 -0.00000 1.94520 A30 1.94572 0.00000 0.00000 0.00000 0.00000 1.94572 A31 1.87955 0.00000 0.00000 0.00001 0.00001 1.87956 A32 1.88035 -0.00000 0.00000 -0.00001 -0.00001 1.88035 A33 1.88785 -0.00000 0.00000 -0.00000 -0.00000 1.88784 D1 2.17570 0.00000 0.00000 0.00019 0.00019 2.17589 D2 -0.97181 0.00000 0.00000 0.00016 0.00016 -0.97166 D3 -2.14820 -0.00000 0.00000 0.00018 0.00018 -2.14802 D4 0.98747 -0.00000 0.00000 0.00015 0.00015 0.98762 D5 0.00282 0.00000 0.00000 0.00016 0.00016 0.00298 D6 3.13849 0.00000 0.00000 0.00013 0.00013 3.13862 D7 2.99413 -0.00000 0.00000 -0.00002 -0.00002 2.99411 D8 -1.19665 0.00000 0.00000 0.00003 0.00003 -1.19662 D9 0.77342 -0.00000 0.00000 -0.00001 -0.00001 0.77341 D10 -0.14165 -0.00000 0.00000 0.00001 0.00001 -0.14163 D11 1.95077 0.00000 0.00000 0.00006 0.00006 1.95082 D12 -2.36235 -0.00000 0.00000 0.00002 0.00002 -2.36233 D13 0.20908 0.00000 0.00000 0.00002 0.00002 0.20910 D14 2.49954 -0.00000 0.00000 -0.00001 -0.00001 2.49953 D15 -1.93128 0.00000 0.00000 0.00003 0.00003 -1.93126 D16 -2.93845 -0.00000 0.00000 -0.00001 -0.00001 -2.93846 D17 -0.64798 -0.00000 0.00000 -0.00004 -0.00004 -0.64802 D18 1.20438 0.00000 0.00000 -0.00000 -0.00000 1.20438 D19 -3.11628 -0.00000 0.00000 -0.00002 -0.00002 -3.11630 D20 -0.98972 -0.00000 0.00000 -0.00003 -0.00003 -0.98975 D21 1.05045 -0.00000 0.00000 -0.00003 -0.00003 1.05043 D22 0.90993 0.00000 0.00000 0.00001 0.00001 0.90994 D23 3.03649 0.00000 0.00000 0.00001 0.00001 3.03650 D24 -1.20652 0.00000 0.00000 0.00001 0.00001 -1.20651 D25 -1.04795 -0.00000 0.00000 -0.00001 -0.00001 -1.04797 D26 1.07861 -0.00000 0.00000 -0.00002 -0.00002 1.07859 D27 3.11878 -0.00000 0.00000 -0.00002 -0.00002 3.11876 D28 -3.12669 -0.00000 0.00000 -0.00002 -0.00002 -3.12671 D29 -1.04144 0.00000 0.00000 -0.00001 -0.00001 -1.04145 D30 1.06991 0.00000 0.00000 -0.00001 -0.00001 1.06990 D31 1.02666 0.00000 0.00000 -0.00001 -0.00001 1.02665 D32 3.11191 0.00000 0.00000 -0.00000 -0.00000 3.11191 D33 -1.05992 0.00000 0.00000 -0.00001 -0.00001 -1.05993 D34 -1.01661 -0.00000 0.00000 -0.00002 -0.00002 -1.01663 D35 1.06864 -0.00000 0.00000 -0.00001 -0.00001 1.06862 D36 -3.10320 -0.00000 0.00000 -0.00001 -0.00001 -3.10321 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000305 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-3.949352D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4674 -DE/DX = 0.0 ! ! R2 R(1,17) 1.102 -DE/DX = 0.0 ! ! R3 R(1,18) 1.1033 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4693 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4672 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R8 R(3,5) 1.107 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0986 -DE/DX = 0.0 ! ! R10 R(7,8) 1.5331 -DE/DX = 0.0 ! ! R11 R(7,15) 1.1038 -DE/DX = 0.0 ! ! R12 R(7,16) 1.1153 -DE/DX = 0.0 ! ! R13 R(8,9) 1.5332 -DE/DX = 0.0 ! ! R14 R(8,13) 1.0966 -DE/DX = 0.0 ! ! R15 R(8,14) 1.0977 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0932 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0956 -DE/DX = 0.0 ! ! R18 R(9,12) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,17) 109.1381 -DE/DX = 0.0 ! ! A2 A(2,1,18) 108.7492 -DE/DX = 0.0 ! ! A3 A(2,1,19) 114.1818 -DE/DX = 0.0 ! ! A4 A(17,1,18) 103.5025 -DE/DX = 0.0 ! ! A5 A(17,1,19) 110.7205 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.9928 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.3555 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.1538 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.4899 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.2874 -DE/DX = 0.0 ! ! A11 A(2,3,5) 106.376 -DE/DX = 0.0 ! ! A12 A(2,3,6) 111.0359 -DE/DX = 0.0 ! ! A13 A(4,3,5) 108.6503 -DE/DX = 0.0 ! ! A14 A(4,3,6) 111.5404 -DE/DX = 0.0 ! ! A15 A(5,3,6) 104.2951 -DE/DX = 0.0 ! ! A16 A(2,7,8) 120.4069 -DE/DX = 0.0 ! ! A17 A(2,7,15) 108.1214 -DE/DX = 0.0 ! ! A18 A(2,7,16) 102.0702 -DE/DX = 0.0 ! ! A19 A(8,7,15) 112.5104 -DE/DX = 0.0 ! ! A20 A(8,7,16) 110.4242 -DE/DX = 0.0 ! ! A21 A(15,7,16) 101.1398 -DE/DX = 0.0 ! ! A22 A(7,8,9) 111.4915 -DE/DX = 0.0 ! ! A23 A(7,8,13) 109.9727 -DE/DX = 0.0 ! ! A24 A(7,8,14) 109.0564 -DE/DX = 0.0 ! ! A25 A(9,8,13) 109.6481 -DE/DX = 0.0 ! ! A26 A(9,8,14) 109.6829 -DE/DX = 0.0 ! ! A27 A(13,8,14) 106.8763 -DE/DX = 0.0 ! ! A28 A(8,9,10) 110.1596 -DE/DX = 0.0 ! ! A29 A(8,9,11) 111.4517 -DE/DX = 0.0 ! ! A30 A(8,9,12) 111.4816 -DE/DX = 0.0 ! ! A31 A(10,9,11) 107.6905 -DE/DX = 0.0 ! ! A32 A(10,9,12) 107.7362 -DE/DX = 0.0 ! ! A33 A(11,9,12) 108.1656 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 124.6585 -DE/DX = 0.0 ! ! D2 D(17,1,2,7) -55.6808 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -123.0827 -DE/DX = 0.0 ! ! D4 D(18,1,2,7) 56.5781 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 0.1617 -DE/DX = 0.0 ! ! D6 D(19,1,2,7) 179.8225 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 171.5507 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -68.5628 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 44.3138 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) -8.1157 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 111.7708 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -135.3527 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 11.9791 -DE/DX = 0.0 ! ! D14 D(1,2,7,15) 143.213 -DE/DX = 0.0 ! ! D15 D(1,2,7,16) -110.6542 -DE/DX = 0.0 ! ! D16 D(3,2,7,8) -168.3606 -DE/DX = 0.0 ! ! D17 D(3,2,7,15) -37.1267 -DE/DX = 0.0 ! ! D18 D(3,2,7,16) 69.0061 -DE/DX = 0.0 ! ! D19 D(2,7,8,9) -178.5495 -DE/DX = 0.0 ! ! D20 D(2,7,8,13) -56.7068 -DE/DX = 0.0 ! ! D21 D(2,7,8,14) 60.1866 -DE/DX = 0.0 ! ! D22 D(15,7,8,9) 52.1352 -DE/DX = 0.0 ! ! D23 D(15,7,8,13) 173.9779 -DE/DX = 0.0 ! ! D24 D(15,7,8,14) -69.1287 -DE/DX = 0.0 ! ! D25 D(16,7,8,9) -60.0432 -DE/DX = 0.0 ! ! D26 D(16,7,8,13) 61.7995 -DE/DX = 0.0 ! ! D27 D(16,7,8,14) 178.6929 -DE/DX = 0.0 ! ! D28 D(7,8,9,10) -179.1462 -DE/DX = 0.0 ! ! D29 D(7,8,9,11) -59.6702 -DE/DX = 0.0 ! ! D30 D(7,8,9,12) 61.3013 -DE/DX = 0.0 ! ! D31 D(13,8,9,10) 58.8235 -DE/DX = 0.0 ! ! D32 D(13,8,9,11) 178.2995 -DE/DX = 0.0 ! ! D33 D(13,8,9,12) -60.729 -DE/DX = 0.0 ! ! D34 D(14,8,9,10) -58.2477 -DE/DX = 0.0 ! ! D35 D(14,8,9,11) 61.2283 -DE/DX = 0.0 ! ! D36 D(14,8,9,12) -177.8002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.151864D+01 0.385999D+01 0.128755D+02 x 0.148597D+01 0.377696D+01 0.125986D+02 y 0.153589D-01 0.390385D-01 0.130219D+00 z -0.312896D+00 -0.795302D+00 -0.265284D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.634587D+02 0.940361D+01 0.104629D+02 aniso 0.246510D+02 0.365290D+01 0.406440D+01 xx 0.769056D+02 0.113962D+02 0.126800D+02 yx -0.191210D+01 -0.283344D+00 -0.315263D+00 yy 0.494884D+02 0.733342D+01 0.815953D+01 zx -0.311326D+01 -0.461338D+00 -0.513308D+00 zy -0.103806D+01 -0.153825D+00 -0.171153D+00 zz 0.639822D+02 0.948118D+01 0.105492D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.06569185 -0.26859034 0.00820316 6 2.77669141 -0.03606156 -0.52668501 6 4.55626013 0.29234681 1.57908868 1 6.54285290 0.17371060 1.03731801 1 4.19072590 2.19455996 2.36897970 1 4.11276511 -1.00420292 3.13865316 6 3.74027689 -0.13981802 -3.12448873 6 1.91910307 0.02497786 -5.37168530 6 3.32548975 -0.18946930 -7.89567659 1 1.99386094 -0.03842091 -9.46775494 1 4.72755455 1.31846499 -8.11170754 1 4.30111756 -2.00752853 -8.06794186 1 0.49362028 -1.47317813 -5.23885831 1 0.90334299 1.83172674 -5.28916958 1 5.32694631 1.20507013 -3.28213909 1 4.76451940 -1.98175209 -3.14140117 1 -0.96977572 1.18134287 -1.06997511 1 -0.62539757 -2.06216774 -0.79976032 1 -0.41135996 -0.16766199 2.01031455 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.151864D+01 0.385999D+01 0.128755D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.151864D+01 0.385999D+01 0.128755D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.634587D+02 0.940361D+01 0.104629D+02 aniso 0.246510D+02 0.365290D+01 0.406440D+01 xx 0.632976D+02 0.937974D+01 0.104364D+02 yx 0.129422D+01 0.191783D+00 0.213388D+00 yy 0.495026D+02 0.733553D+01 0.816188D+01 zx -0.241522D+00 -0.357899D-01 -0.398216D-01 zy 0.194331D+01 0.287969D+00 0.320409D+00 zz 0.775759D+02 0.114956D+02 0.127905D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C6H13(1+)\BESSELMAN\25-May-2 021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C6H13(+1) tertiary cation C1\\1,1\C,0.0102466579,0.1418784902,0 .0345580272\C,0.0299967561,0.0042057442,1.4953761788\C,1.3158900448,-0 .1660229897,2.1854779211\H,1.2515366955,-0.1147743406,3.2738312601\H,1 .6932810479,-1.1667308328,1.8999032747\H,2.0694214243,0.5302957643,1.7 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SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 0 hours 12 minutes 10.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 1.5 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue May 25 10:47:53 2021.