Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/611563/Gau-11382.inp" -scrdir="/scratch/webmo-13362/611563/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11383. 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 11-May-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=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=4,6=6,7=112,11=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; -------------------------- C5H11(+1) secondary cation -------------------------- 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 H 8 B8 7 A7 2 D6 0 H 8 B9 7 A8 2 D7 0 H 8 B10 7 A9 2 D8 0 H 7 B11 2 A10 1 D9 0 H 2 B12 1 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.54 B2 1.54 B3 1.09 B4 1.09 B5 1.09 B6 1.54 B7 1.54 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 120. A7 109.47122 A8 109.47122 A9 109.47122 A10 120. A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 D1 -180. D2 -60. D3 60. D4 -120. D5 0. D6 180. D7 -60. D8 60. D9 180. D10 120. D11 -60. D12 60. D13 180. 12 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,14) 1.09 estimate D2E/DX2 ! ! R3 R(1,15) 1.09 estimate D2E/DX2 ! ! R4 R(1,16) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,7) 1.54 estimate D2E/DX2 ! ! R7 R(2,13) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.09 estimate D2E/DX2 ! ! R9 R(3,5) 1.09 estimate D2E/DX2 ! ! R10 R(3,6) 1.09 estimate D2E/DX2 ! ! R11 R(7,8) 1.54 estimate D2E/DX2 ! ! R12 R(7,12) 1.09 estimate D2E/DX2 ! ! R13 R(8,9) 1.09 estimate D2E/DX2 ! ! R14 R(8,10) 1.09 estimate D2E/DX2 ! ! R15 R(8,11) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A4 A(14,1,15) 109.4712 estimate D2E/DX2 ! ! A5 A(14,1,16) 109.4712 estimate D2E/DX2 ! ! A6 A(15,1,16) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,13) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,13) 109.4712 estimate D2E/DX2 ! ! A12 A(7,2,13) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A18 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A19 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A20 A(2,7,12) 120.0 estimate D2E/DX2 ! ! A21 A(8,7,12) 120.0 estimate D2E/DX2 ! ! A22 A(7,8,9) 109.4712 estimate D2E/DX2 ! ! A23 A(7,8,10) 109.4712 estimate D2E/DX2 ! ! A24 A(7,8,11) 109.4712 estimate D2E/DX2 ! ! A25 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! A26 A(9,8,11) 109.4712 estimate D2E/DX2 ! ! A27 A(10,8,11) 109.4712 estimate D2E/DX2 ! ! D1 D(14,1,2,3) -60.0 estimate D2E/DX2 ! ! D2 D(14,1,2,7) -180.0 estimate D2E/DX2 ! ! D3 D(14,1,2,13) 60.0 estimate D2E/DX2 ! ! D4 D(15,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(15,1,2,7) -60.0 estimate D2E/DX2 ! ! D6 D(15,1,2,13) 180.0 estimate D2E/DX2 ! ! D7 D(16,1,2,3) 180.0 estimate D2E/DX2 ! ! D8 D(16,1,2,7) 60.0 estimate D2E/DX2 ! ! D9 D(16,1,2,13) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D13 D(7,2,3,4) -60.0 estimate D2E/DX2 ! ! D14 D(7,2,3,5) 60.0 estimate D2E/DX2 ! ! D15 D(7,2,3,6) 180.0 estimate D2E/DX2 ! ! D16 D(13,2,3,4) 60.0 estimate D2E/DX2 ! ! D17 D(13,2,3,5) 180.0 estimate D2E/DX2 ! ! D18 D(13,2,3,6) -60.0 estimate D2E/DX2 ! ! D19 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D20 D(1,2,7,12) 180.0 estimate D2E/DX2 ! ! D21 D(3,2,7,8) -120.0 estimate D2E/DX2 ! ! D22 D(3,2,7,12) 60.0 estimate D2E/DX2 ! ! D23 D(13,2,7,8) 120.0 estimate D2E/DX2 ! ! D24 D(13,2,7,12) -60.0 estimate D2E/DX2 ! ! D25 D(2,7,8,9) 180.0 estimate D2E/DX2 ! ! D26 D(2,7,8,10) -60.0 estimate D2E/DX2 ! ! D27 D(2,7,8,11) 60.0 estimate D2E/DX2 ! ! D28 D(12,7,8,9) 0.0 estimate D2E/DX2 ! ! D29 D(12,7,8,10) 120.0 estimate D2E/DX2 ! ! D30 D(12,7,8,11) -120.0 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= 82 maximum allowed number of steps= 100. 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 1.540000 3 6 0 1.451926 0.000000 2.053333 4 1 0 1.451926 0.000000 3.143333 5 1 0 1.965757 -0.889981 1.690000 6 1 0 1.965757 0.889981 1.690000 7 6 0 -0.725963 -1.257405 2.053333 8 6 0 -1.311224 -2.271107 1.052595 9 1 0 -1.783208 -3.088607 1.597595 10 1 0 -2.053100 -1.776112 0.425938 11 1 0 -0.511608 -2.666093 0.425938 12 1 0 -0.825550 -1.429895 3.124981 13 1 0 -0.513831 0.889981 1.903333 14 1 0 0.513831 0.889981 -0.363333 15 1 0 0.513831 -0.889981 -0.363333 16 1 0 -1.027662 -0.000000 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 H 3.462461 2.163046 1.090000 0.000000 5 H 2.740870 2.163046 1.090000 1.779963 0.000000 6 H 2.740870 2.163046 1.090000 1.779963 1.779963 7 C 2.514809 1.540000 2.514809 2.740870 2.740870 8 C 2.825808 2.667358 3.714082 4.142959 3.612810 9 H 3.907894 3.566881 4.495919 4.732324 4.347095 10 H 2.747948 2.934438 4.253022 4.777449 4.305147 11 H 2.747948 2.934438 3.689435 4.283428 3.299964 12 H 3.534352 2.288733 2.894811 2.689207 3.184662 13 H 2.163046 1.090000 2.163046 2.488748 3.059760 14 H 1.090000 2.163046 2.740870 3.737486 3.080996 15 H 1.090000 2.163046 2.740870 3.737486 2.514809 16 H 1.090000 2.163046 3.462461 4.294772 3.737486 6 7 8 9 10 6 H 0.000000 7 C 3.462461 0.000000 8 C 4.597540 1.540000 0.000000 9 H 5.467398 2.163046 1.090000 0.000000 10 H 4.985691 2.163046 1.090000 1.779963 0.000000 11 H 4.514516 2.163046 1.090000 1.779963 1.779963 12 H 3.902870 1.090000 2.288733 2.449763 2.985227 13 H 2.488748 2.163046 3.369283 4.187357 3.414689 14 H 2.514809 3.462461 3.915119 4.995077 3.784196 15 H 3.080996 2.740870 2.691317 3.735717 2.827952 16 H 3.737486 2.740870 2.691317 3.735717 2.197509 11 12 13 14 15 11 H 0.000000 12 H 2.985227 0.000000 13 H 3.850762 2.640345 0.000000 14 H 3.784196 4.398194 2.488748 0.000000 15 H 2.197509 3.775419 3.059760 1.779963 0.000000 16 H 2.827952 3.775419 2.488748 1.779963 1.779963 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389815 1.429385 0.001270 2 6 0 -0.588718 -0.019954 -0.479827 3 6 0 -1.691957 -0.692216 0.358342 4 1 0 -1.832739 -1.718047 0.017825 5 1 0 -1.399744 -0.694829 1.408439 6 1 0 -2.624253 -0.139594 0.242010 7 6 0 0.728471 -0.800723 -0.315468 8 6 0 1.973075 -0.098865 0.258951 9 1 0 2.802158 -0.805301 0.299812 10 1 0 2.243319 0.741955 -0.379868 11 1 0 1.754668 0.263521 1.263479 12 1 0 0.779847 -1.850114 -0.605705 13 1 0 -0.880931 -0.017341 -1.529924 14 1 0 -1.322111 1.982007 -0.115062 15 1 0 -0.097601 1.426772 1.051367 16 1 0 0.391050 1.905207 -0.591979 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1855497 3.6217580 2.7910049 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 183.5318911403 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.65D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -196.885781791 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0059 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.51515 -10.40214 -10.39640 -10.35307 -10.33710 Alpha occ. eigenvalues -- -1.04324 -0.95931 -0.87605 -0.85425 -0.76496 Alpha occ. eigenvalues -- -0.70214 -0.65695 -0.64753 -0.62551 -0.60061 Alpha occ. eigenvalues -- -0.58363 -0.56524 -0.55110 -0.54433 -0.52628 Alpha virt. eigenvalues -- -0.35608 -0.15335 -0.13672 -0.11964 -0.11428 Alpha virt. eigenvalues -- -0.09150 -0.08843 -0.08527 -0.07687 -0.06988 Alpha virt. eigenvalues -- -0.05522 -0.05134 -0.04665 -0.04234 -0.03391 Alpha virt. eigenvalues -- -0.02798 -0.02562 -0.00888 -0.00361 0.00191 Alpha virt. eigenvalues -- 0.00942 0.02185 0.02777 0.03273 0.04175 Alpha virt. eigenvalues -- 0.04917 0.06182 0.06719 0.08624 0.08803 Alpha virt. eigenvalues -- 0.09784 0.10074 0.11323 0.13497 0.14680 Alpha virt. eigenvalues -- 0.18790 0.21751 0.22373 0.23495 0.24636 Alpha virt. eigenvalues -- 0.26624 0.27756 0.28885 0.30429 0.32169 Alpha virt. eigenvalues -- 0.33757 0.34938 0.35890 0.36678 0.38046 Alpha virt. eigenvalues -- 0.38930 0.40700 0.41911 0.44035 0.44457 Alpha virt. eigenvalues -- 0.45755 0.47420 0.48054 0.49186 0.49795 Alpha virt. eigenvalues -- 0.51928 0.54019 0.55442 0.56231 0.57998 Alpha virt. eigenvalues -- 0.60207 0.64476 0.66525 0.68587 0.71886 Alpha virt. eigenvalues -- 0.72941 0.76157 0.78276 0.83866 0.87267 Alpha virt. eigenvalues -- 0.87991 0.93625 0.93923 0.97691 1.00161 Alpha virt. eigenvalues -- 1.01581 1.03378 1.04877 1.07645 1.08984 Alpha virt. eigenvalues -- 1.11164 1.13802 1.14763 1.16714 1.19855 Alpha virt. eigenvalues -- 1.23065 1.25174 1.29545 1.31613 1.32671 Alpha virt. eigenvalues -- 1.49767 1.55934 1.60601 1.62216 1.64727 Alpha virt. eigenvalues -- 1.66644 1.69241 1.71485 1.73829 1.79164 Alpha virt. eigenvalues -- 1.82861 1.90337 1.94533 1.98819 1.99180 Alpha virt. eigenvalues -- 2.02297 2.05591 2.08622 2.09820 2.12409 Alpha virt. eigenvalues -- 2.13326 2.14929 2.16967 2.20713 2.21883 Alpha virt. eigenvalues -- 2.22700 2.23991 2.27575 2.29016 2.33991 Alpha virt. eigenvalues -- 2.39626 2.46718 2.47882 2.50678 2.51781 Alpha virt. eigenvalues -- 2.53115 2.56084 2.57869 2.61565 2.63933 Alpha virt. eigenvalues -- 2.65831 2.69345 2.71074 2.91562 2.94813 Alpha virt. eigenvalues -- 2.95342 2.97480 3.03304 3.04979 3.06735 Alpha virt. eigenvalues -- 3.12154 3.14345 3.16114 3.18614 3.23886 Alpha virt. eigenvalues -- 3.27438 3.29393 3.31245 3.32665 3.34652 Alpha virt. eigenvalues -- 3.37334 3.37562 3.41996 3.44537 3.47818 Alpha virt. eigenvalues -- 3.48613 3.51997 3.55255 3.59223 3.64987 Alpha virt. eigenvalues -- 3.77659 3.98357 4.00015 4.04365 4.05320 Alpha virt. eigenvalues -- 4.06378 4.08127 4.12574 4.17178 4.26826 Alpha virt. eigenvalues -- 4.32873 23.47679 23.67282 23.76594 23.81636 Alpha virt. eigenvalues -- 23.87329 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.245159 0.132432 -0.074481 0.009273 -0.015650 -0.014903 2 C 0.132432 5.257905 0.092635 -0.048977 0.060686 -0.042900 3 C -0.074481 0.092635 5.179530 0.424364 0.372420 0.420120 4 H 0.009273 -0.048977 0.424364 0.511579 -0.027966 -0.016378 5 H -0.015650 0.060686 0.372420 -0.027966 0.502468 -0.022699 6 H -0.014903 -0.042900 0.420120 -0.016378 -0.022699 0.483232 7 C 0.085513 0.020112 0.073014 -0.014832 -0.027296 0.016620 8 C -0.117814 -0.016764 0.013440 0.005888 -0.009585 0.000482 9 H 0.009141 -0.000326 0.000012 -0.000008 -0.000038 0.000011 10 H 0.000313 -0.012463 0.000867 0.000001 -0.000042 -0.000011 11 H -0.008661 0.022809 -0.009866 0.000033 0.000042 0.000018 12 H 0.000981 -0.001726 -0.003990 0.002540 -0.000484 -0.000191 13 H -0.052971 0.526806 -0.061921 -0.005998 0.004616 -0.006255 14 H 0.421546 -0.051918 -0.011329 0.000203 -0.000588 0.003474 15 H 0.404185 0.042682 -0.034531 -0.000197 0.001905 -0.000736 16 H 0.398590 -0.046845 0.022350 -0.000319 -0.000237 0.000260 7 8 9 10 11 12 1 C 0.085513 -0.117814 0.009141 0.000313 -0.008661 0.000981 2 C 0.020112 -0.016764 -0.000326 -0.012463 0.022809 -0.001726 3 C 0.073014 0.013440 0.000012 0.000867 -0.009866 -0.003990 4 H -0.014832 0.005888 -0.000008 0.000001 0.000033 0.002540 5 H -0.027296 -0.009585 -0.000038 -0.000042 0.000042 -0.000484 6 H 0.016620 0.000482 0.000011 -0.000011 0.000018 -0.000191 7 C 5.083848 0.254011 -0.015729 -0.017446 -0.030904 0.372329 8 C 0.254011 5.202970 0.385450 0.389307 0.389530 -0.023168 9 H -0.015729 0.385450 0.468871 -0.018475 -0.017659 -0.005036 10 H -0.017446 0.389307 -0.018475 0.450893 -0.012210 0.002847 11 H -0.030904 0.389530 -0.017659 -0.012210 0.450339 0.002257 12 H 0.372329 -0.023168 -0.005036 0.002847 0.002257 0.448946 13 H -0.069671 0.001995 -0.000049 -0.001217 0.000206 -0.003363 14 H 0.022551 0.004311 -0.000038 0.000078 -0.000067 -0.000108 15 H -0.037174 0.001093 0.000223 -0.002582 0.002642 -0.000433 16 H 0.001951 -0.007569 0.000308 0.005074 -0.002436 -0.000060 13 14 15 16 1 C -0.052971 0.421546 0.404185 0.398590 2 C 0.526806 -0.051918 0.042682 -0.046845 3 C -0.061921 -0.011329 -0.034531 0.022350 4 H -0.005998 0.000203 -0.000197 -0.000319 5 H 0.004616 -0.000588 0.001905 -0.000237 6 H -0.006255 0.003474 -0.000736 0.000260 7 C -0.069671 0.022551 -0.037174 0.001951 8 C 0.001995 0.004311 0.001093 -0.007569 9 H -0.000049 -0.000038 0.000223 0.000308 10 H -0.001217 0.000078 -0.002582 0.005074 11 H 0.000206 -0.000067 0.002642 -0.002436 12 H -0.003363 -0.000108 -0.000433 -0.000060 13 H 0.498960 -0.004878 0.005341 -0.004925 14 H -0.004878 0.487798 -0.023702 -0.016110 15 H 0.005341 -0.023702 0.533179 -0.030779 16 H -0.004925 -0.016110 -0.030779 0.545916 Mulliken charges: 1 1 C -0.422654 2 C 0.065853 3 C -0.402633 4 H 0.160794 5 H 0.162449 6 H 0.179856 7 C 0.283104 8 C -0.473576 9 H 0.193341 10 H 0.215066 11 H 0.213927 12 H 0.208657 13 H 0.173323 14 H 0.168776 15 H 0.138885 16 H 0.134832 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019838 2 C 0.239176 3 C 0.100467 7 C 0.491760 8 C 0.148759 Electronic spatial extent (au): = 505.4411 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0310 Y= -1.5686 Z= -0.6016 Tot= 2.6357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.3950 YY= -26.0477 ZZ= -28.4444 XY= -1.2512 XZ= 0.5058 YZ= 0.7001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2340 YY= -1.4187 ZZ= -3.8153 XY= -1.2512 XZ= 0.5058 YZ= 0.7001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.5351 YYY= -5.7802 ZZZ= -0.0647 XYY= 2.4195 XXY= -1.2949 XXZ= 0.8740 XZZ= 1.5849 YZZ= -0.3264 YYZ= -2.8350 XYZ= 0.7311 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -322.2885 YYYY= -182.6256 ZZZZ= -70.4453 XXXY= -5.7619 XXXZ= 2.6717 YYYX= -5.7965 YYYZ= 3.5398 ZZZX= 4.3477 ZZZY= 1.6958 XXYY= -86.3796 XXZZ= -74.0023 YYZZ= -45.6617 XXYZ= -1.9349 YYXZ= -1.8061 ZZXY= 1.0838 N-N= 1.835318911403D+02 E-N=-8.135528331751D+02 KE= 1.957348290106D+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 -0.004977284 0.005868403 0.008594588 2 6 -0.017512781 -0.042900281 -0.020346293 3 6 0.001722157 -0.006359666 0.018091163 4 1 0.006142474 0.000916055 0.000910009 5 1 0.002906340 0.001552555 0.000625871 6 1 -0.002361673 -0.000031645 -0.000746525 7 6 0.001895790 0.015887967 -0.048539332 8 6 0.008923194 0.012795387 0.055567766 9 1 0.000297736 -0.000368492 -0.002167296 10 1 0.001226436 0.004669981 -0.005487576 11 1 0.003144575 0.002390028 -0.005913517 12 1 0.000757032 -0.000282180 0.000507379 13 1 -0.004533743 0.002200141 0.010600486 14 1 -0.001053852 -0.001415920 -0.001562924 15 1 0.001291491 0.002726691 -0.004123051 16 1 0.002132108 0.002350977 -0.006010748 ------------------------------------------------------------------- Cartesian Forces: Max 0.055567766 RMS 0.013986848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045284066 RMS 0.009219563 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.04267 0.04635 0.05443 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.07243 0.07243 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16074 Eigenvalues --- 0.17421 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 RFO step: Lambda=-2.71992450D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.975 Iteration 1 RMS(Cart)= 0.11956755 RMS(Int)= 0.00524823 Iteration 2 RMS(Cart)= 0.00756426 RMS(Int)= 0.00139021 Iteration 3 RMS(Cart)= 0.00001758 RMS(Int)= 0.00139013 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00139013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00310 0.00000 0.00968 0.00968 2.91986 R2 2.05980 -0.00113 0.00000 -0.00294 -0.00294 2.05686 R3 2.05980 -0.00024 0.00000 -0.00063 -0.00063 2.05917 R4 2.05980 -0.00001 0.00000 -0.00002 -0.00002 2.05978 R5 2.91018 0.01422 0.00000 0.04439 0.04439 2.95457 R6 2.91018 -0.03832 0.00000 -0.11961 -0.11961 2.79057 R7 2.05980 0.00747 0.00000 0.01940 0.01940 2.07920 R8 2.05980 0.00091 0.00000 0.00237 0.00237 2.06217 R9 2.05980 -0.00011 0.00000 -0.00028 -0.00028 2.05952 R10 2.05980 -0.00089 0.00000 -0.00231 -0.00231 2.05749 R11 2.91018 -0.04528 0.00000 -0.14134 -0.14134 2.76884 R12 2.05980 0.00047 0.00000 0.00123 0.00123 2.06103 R13 2.05980 -0.00094 0.00000 -0.00243 -0.00243 2.05737 R14 2.05980 0.00444 0.00000 0.01154 0.01154 2.07134 R15 2.05980 0.00484 0.00000 0.01258 0.01258 2.07238 A1 1.91063 -0.00025 0.00000 -0.00758 -0.00743 1.90320 A2 1.91063 0.00507 0.00000 0.02877 0.02806 1.93869 A3 1.91063 0.00847 0.00000 0.04798 0.04729 1.95792 A4 1.91063 -0.00394 0.00000 -0.02828 -0.02813 1.88251 A5 1.91063 -0.00505 0.00000 -0.03104 -0.03089 1.87974 A6 1.91063 -0.00430 0.00000 -0.00986 -0.01126 1.89938 A7 1.91063 0.00379 0.00000 0.04676 0.04669 1.95732 A8 1.91063 0.01622 0.00000 0.11430 0.11507 2.02571 A9 1.91063 -0.00348 0.00000 -0.00110 0.00162 1.91226 A10 1.91063 -0.01199 0.00000 -0.05040 -0.05688 1.85376 A11 1.91063 0.00067 0.00000 -0.03746 -0.04086 1.86977 A12 1.91063 -0.00521 0.00000 -0.07209 -0.07540 1.83523 A13 1.91063 0.00937 0.00000 0.05318 0.05275 1.96338 A14 1.91063 0.00403 0.00000 0.02259 0.02191 1.93254 A15 1.91063 -0.00619 0.00000 -0.03824 -0.03786 1.87278 A16 1.91063 -0.00434 0.00000 -0.01063 -0.01195 1.89869 A17 1.91063 -0.00222 0.00000 -0.01479 -0.01419 1.89644 A18 1.91063 -0.00064 0.00000 -0.01211 -0.01198 1.89865 A19 2.09440 0.02382 0.00000 0.09396 0.09384 2.18823 A20 2.09440 -0.01214 0.00000 -0.04818 -0.04830 2.04609 A21 2.09440 -0.01168 0.00000 -0.04578 -0.04590 2.04850 A22 1.91063 0.00553 0.00000 0.03920 0.03911 1.94974 A23 1.91063 -0.00362 0.00000 -0.02392 -0.02437 1.88626 A24 1.91063 -0.00207 0.00000 -0.01609 -0.01661 1.89402 A25 1.91063 0.00194 0.00000 0.02073 0.02071 1.93134 A26 1.91063 0.00104 0.00000 0.01555 0.01540 1.92604 A27 1.91063 -0.00282 0.00000 -0.03547 -0.03645 1.87418 D1 -1.04720 -0.00098 0.00000 0.01869 0.02074 -1.02646 D2 3.14159 0.00145 0.00000 -0.01822 -0.01974 3.12185 D3 1.04720 0.00003 0.00000 0.00076 0.00023 1.04743 D4 1.04720 -0.00285 0.00000 -0.00297 -0.00132 1.04588 D5 -1.04720 -0.00042 0.00000 -0.03987 -0.04180 -1.08900 D6 3.14159 -0.00184 0.00000 -0.02090 -0.02183 3.11976 D7 3.14159 0.00017 0.00000 0.03196 0.03442 -3.10718 D8 1.04720 0.00260 0.00000 -0.00494 -0.00607 1.04113 D9 -1.04720 0.00118 0.00000 0.01403 0.01390 -1.03330 D10 3.14159 -0.00663 0.00000 -0.05685 -0.05658 3.08501 D11 -1.04720 -0.00374 0.00000 -0.02347 -0.02232 -1.06952 D12 1.04720 -0.00585 0.00000 -0.04788 -0.04698 1.00022 D13 -1.04720 0.00821 0.00000 0.08091 0.07887 -0.96833 D14 1.04720 0.01110 0.00000 0.11429 0.11313 1.16033 D15 3.14159 0.00899 0.00000 0.08987 0.08847 -3.05312 D16 1.04720 -0.00510 0.00000 -0.06119 -0.06093 0.98626 D17 3.14159 -0.00221 0.00000 -0.02781 -0.02667 3.11492 D18 -1.04720 -0.00432 0.00000 -0.05222 -0.05133 -1.09853 D19 0.00000 0.00246 0.00000 0.05296 0.05316 0.05316 D20 3.14159 0.00155 0.00000 0.02307 0.02330 -3.11830 D21 -2.09440 -0.00477 0.00000 -0.04344 -0.04105 -2.13544 D22 1.04720 -0.00567 0.00000 -0.07332 -0.07092 0.97628 D23 2.09440 0.00494 0.00000 0.07745 0.07483 2.16922 D24 -1.04720 0.00404 0.00000 0.04756 0.04496 -1.00224 D25 3.14159 -0.00051 0.00000 -0.01570 -0.01566 3.12594 D26 -1.04720 0.00304 0.00000 0.01905 0.01863 -1.02857 D27 1.04720 -0.00390 0.00000 -0.04889 -0.04854 0.99866 D28 0.00000 0.00039 0.00000 0.01419 0.01425 0.01425 D29 2.09440 0.00394 0.00000 0.04893 0.04853 2.14293 D30 -2.09440 -0.00300 0.00000 -0.01900 -0.01863 -2.11303 Item Value Threshold Converged? Maximum Force 0.045284 0.000450 NO RMS Force 0.009220 0.000300 NO Maximum Displacement 0.353701 0.001800 NO RMS Displacement 0.118935 0.001200 NO Predicted change in Energy=-1.556413D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016293 0.087906 -0.084793 2 6 0 -0.020553 -0.052103 1.453533 3 6 0 1.412717 -0.074572 2.077816 4 1 0 1.392600 -0.116394 3.168081 5 1 0 1.982780 -0.925088 1.704409 6 1 0 1.912841 0.843455 1.773622 7 6 0 -0.718365 -1.242199 1.980208 8 6 0 -1.308867 -2.308413 1.166990 9 1 0 -1.754181 -3.086451 1.784766 10 1 0 -2.061902 -1.857783 0.510241 11 1 0 -0.526175 -2.731641 0.525958 12 1 0 -0.775221 -1.348426 3.064185 13 1 0 -0.550352 0.808178 1.889207 14 1 0 0.536478 1.007809 -0.345361 15 1 0 0.555666 -0.741739 -0.541016 16 1 0 -0.982878 0.138222 -0.517464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545124 0.000000 3 C 2.579395 1.563489 0.000000 4 H 3.537958 2.222793 1.091252 0.000000 5 H 2.845079 2.199633 1.089854 1.773311 0.000000 6 H 2.760698 2.154645 1.088775 1.771010 1.771278 7 C 2.563812 1.476704 2.431952 2.671077 2.733644 8 C 3.010872 2.613961 3.636849 4.013382 3.610728 9 H 4.087342 3.510334 4.380244 4.542800 4.317735 10 H 2.908378 2.883988 4.208338 4.693627 4.319192 11 H 2.935495 2.880272 3.636974 4.183542 3.308661 12 H 3.550437 2.200949 2.717112 2.495625 3.103994 13 H 2.176363 1.100265 2.160662 2.503081 3.074918 14 H 1.088444 2.160953 2.794840 3.786958 3.166929 15 H 1.089666 2.187659 2.835124 3.853429 2.666872 16 H 1.089990 2.201618 3.538310 4.392148 3.855189 6 7 8 9 10 6 H 0.000000 7 C 3.363908 0.000000 8 C 4.547711 1.465206 0.000000 9 H 5.375066 2.124236 1.088713 0.000000 10 H 4.969044 2.084428 1.096105 1.796867 0.000000 11 H 4.504084 2.090507 1.096654 1.794014 1.767012 12 H 3.700753 1.090652 2.192191 2.369812 2.904758 13 H 2.466156 2.059261 3.287869 4.077775 3.360607 14 H 2.532089 3.470654 4.085319 5.152429 3.961724 15 H 3.116458 2.868830 2.974598 4.030177 3.033539 16 H 3.759204 2.865989 2.988256 4.036544 2.490885 11 12 13 14 15 11 H 0.000000 12 H 2.901362 0.000000 13 H 3.793330 2.466187 0.000000 14 H 3.983957 4.347114 2.492859 0.000000 15 H 2.503702 3.890604 3.087313 1.760559 0.000000 16 H 3.087624 3.883484 2.535347 1.759046 1.772570 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589280 1.478921 0.037709 2 6 0 -0.536506 0.010643 -0.440604 3 6 0 -1.557117 -0.894961 0.322766 4 1 0 -1.564685 -1.920810 -0.049264 5 1 0 -1.336273 -0.910233 1.389900 6 1 0 -2.545950 -0.463734 0.175509 7 6 0 0.773903 -0.661100 -0.329955 8 6 0 1.984122 -0.070008 0.246942 9 1 0 2.820275 -0.767040 0.229971 10 1 0 2.224305 0.835931 -0.321419 11 1 0 1.764822 0.237625 1.276467 12 1 0 0.838172 -1.691026 -0.683004 13 1 0 -0.795512 -0.038399 -1.508825 14 1 0 -1.595598 1.865492 -0.112612 15 1 0 -0.357783 1.553636 1.099876 16 1 0 0.097495 2.117587 -0.517741 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8039280 3.7212140 2.7653320 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 183.8960422452 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.78D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/611563/Gau-11383.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998847 -0.024006 0.001012 -0.041554 Ang= -5.50 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -196.902485999 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0054 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 -0.001445203 -0.000137299 0.009652609 2 6 -0.011018834 -0.020051095 -0.012442645 3 6 0.003413219 -0.000627051 0.007429773 4 1 0.000211312 0.000804198 -0.000570176 5 1 -0.000160135 0.000332002 -0.000849425 6 1 -0.000230849 0.000653608 -0.000448038 7 6 0.003734222 0.008681834 -0.015656515 8 6 0.003431508 0.005268686 0.022127626 9 1 -0.000220515 -0.000562128 -0.002718537 10 1 0.000579531 0.000366717 -0.005853549 11 1 0.000149320 0.000783868 -0.005838241 12 1 0.000652329 0.002862887 0.000647327 13 1 0.000502378 0.001945912 0.005975726 14 1 0.000309482 0.000421022 -0.000316771 15 1 0.000810132 -0.000662223 -0.001046805 16 1 -0.000717896 -0.000080939 -0.000092359 ------------------------------------------------------------------- Cartesian Forces: Max 0.022127626 RMS 0.006184771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020561743 RMS 0.003352586 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.67D-02 DEPred=-1.56D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-01 DXNew= 5.0454D-01 1.1950D+00 Trust test= 1.07D+00 RLast= 3.98D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00240 Eigenvalues --- 0.03693 0.04398 0.05301 0.05369 0.05660 Eigenvalues --- 0.05837 0.05849 0.06951 0.07239 0.15316 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16197 0.17742 Eigenvalues --- 0.18262 0.21388 0.24011 0.28519 0.28519 Eigenvalues --- 0.30913 0.34710 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34949 RFO step: Lambda=-3.63597085D-03 EMin= 2.36477878D-03 Quartic linear search produced a step of 0.32897. Iteration 1 RMS(Cart)= 0.05463338 RMS(Int)= 0.00209905 Iteration 2 RMS(Cart)= 0.00185772 RMS(Int)= 0.00074035 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00074035 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91986 -0.00823 0.00319 -0.04004 -0.03685 2.88301 R2 2.05686 0.00058 -0.00097 0.00286 0.00189 2.05876 R3 2.05917 0.00134 -0.00021 0.00519 0.00499 2.06416 R4 2.05978 0.00069 -0.00001 0.00261 0.00260 2.06238 R5 2.95457 0.00517 0.01460 0.01327 0.02787 2.98244 R6 2.79057 -0.02056 -0.03935 -0.06618 -0.10552 2.68504 R7 2.07920 0.00365 0.00638 0.00929 0.01567 2.09487 R8 2.06217 -0.00060 0.00078 -0.00281 -0.00204 2.06013 R9 2.05952 -0.00005 -0.00009 -0.00013 -0.00022 2.05930 R10 2.05749 0.00057 -0.00076 0.00267 0.00191 2.05940 R11 2.76884 -0.01013 -0.04650 -0.01320 -0.05970 2.70914 R12 2.06103 0.00033 0.00041 0.00096 0.00137 2.06240 R13 2.05737 -0.00105 -0.00080 -0.00341 -0.00421 2.05316 R14 2.07134 0.00326 0.00380 0.00964 0.01343 2.08477 R15 2.07238 0.00322 0.00414 0.00924 0.01338 2.08575 A1 1.90320 0.00016 -0.00244 0.00467 0.00227 1.90548 A2 1.93869 0.00083 0.00923 -0.00091 0.00809 1.94678 A3 1.95792 -0.00048 0.01556 -0.01724 -0.00190 1.95602 A4 1.88251 -0.00048 -0.00925 0.00561 -0.00361 1.87890 A5 1.87974 0.00007 -0.01016 0.00913 -0.00098 1.87876 A6 1.89938 -0.00014 -0.00370 -0.00010 -0.00425 1.89513 A7 1.95732 0.00238 0.01536 0.01401 0.02933 1.98665 A8 2.02571 0.00029 0.03786 -0.01424 0.02377 2.04948 A9 1.91226 0.00124 0.00053 0.02641 0.02853 1.94079 A10 1.85376 -0.00096 -0.01871 0.00603 -0.01575 1.83801 A11 1.86977 -0.00270 -0.01344 -0.03629 -0.05152 1.81825 A12 1.83523 -0.00076 -0.02480 0.00008 -0.02701 1.80823 A13 1.96338 0.00071 0.01735 -0.00646 0.01074 1.97412 A14 1.93254 -0.00057 0.00721 -0.00958 -0.00266 1.92989 A15 1.87278 -0.00105 -0.01245 -0.00094 -0.01328 1.85950 A16 1.89869 0.00055 -0.00393 0.01218 0.00778 1.90646 A17 1.89644 -0.00000 -0.00467 0.00217 -0.00226 1.89418 A18 1.89865 0.00035 -0.00394 0.00288 -0.00109 1.89757 A19 2.18823 0.00217 0.03087 -0.00987 0.02076 2.20899 A20 2.04609 -0.00402 -0.01589 -0.01795 -0.03407 2.01202 A21 2.04850 0.00185 -0.01510 0.02898 0.01365 2.06215 A22 1.94974 0.00457 0.01287 0.04042 0.05238 2.00212 A23 1.88626 0.00102 -0.00802 0.00820 -0.00063 1.88563 A24 1.89402 0.00075 -0.00547 0.00387 -0.00239 1.89163 A25 1.93134 -0.00075 0.00681 0.00221 0.00817 1.93952 A26 1.92604 -0.00071 0.00507 0.00347 0.00772 1.93376 A27 1.87418 -0.00522 -0.01199 -0.06207 -0.07481 1.79937 D1 -1.02646 0.00055 0.00682 -0.00268 0.00496 -1.02149 D2 3.12185 -0.00036 -0.00649 -0.01136 -0.01855 3.10330 D3 1.04743 -0.00050 0.00007 -0.02178 -0.02184 1.02558 D4 1.04588 0.00057 -0.00043 0.00662 0.00688 1.05276 D5 -1.08900 -0.00034 -0.01375 -0.00207 -0.01663 -1.10563 D6 3.11976 -0.00048 -0.00718 -0.01248 -0.01992 3.09984 D7 -3.10718 0.00065 0.01132 -0.00640 0.00588 -3.10130 D8 1.04113 -0.00026 -0.00200 -0.01508 -0.01764 1.02349 D9 -1.03330 -0.00040 0.00457 -0.02550 -0.02093 -1.05423 D10 3.08501 -0.00038 -0.01861 0.00300 -0.01564 3.06937 D11 -1.06952 0.00042 -0.00734 0.00723 0.00016 -1.06936 D12 1.00022 -0.00012 -0.01546 0.00476 -0.01046 0.98976 D13 -0.96833 0.00090 0.02595 -0.00116 0.02365 -0.94468 D14 1.16033 0.00171 0.03722 0.00307 0.03945 1.19978 D15 -3.05312 0.00117 0.02910 0.00060 0.02883 -3.02430 D16 0.98626 -0.00157 -0.02004 -0.01425 -0.03370 0.95257 D17 3.11492 -0.00077 -0.00877 -0.01002 -0.01790 3.09702 D18 -1.09853 -0.00131 -0.01689 -0.01249 -0.02852 -1.12705 D19 0.05316 0.00098 0.01749 0.06145 0.07922 0.13238 D20 -3.11830 0.00098 0.00766 0.10950 0.11699 -3.00131 D21 -2.13544 -0.00159 -0.01350 0.04815 0.03599 -2.09945 D22 0.97628 -0.00158 -0.02333 0.09621 0.07376 1.05004 D23 2.16922 0.00217 0.02462 0.08634 0.11003 2.27925 D24 -1.00224 0.00218 0.01479 0.13439 0.14779 -0.85445 D25 3.12594 -0.00011 -0.00515 0.01411 0.00917 3.13511 D26 -1.02857 0.00253 0.00613 0.04798 0.05433 -0.97424 D27 0.99866 -0.00268 -0.01597 -0.01881 -0.03454 0.96412 D28 0.01425 -0.00003 0.00469 -0.03328 -0.02883 -0.01458 D29 2.14293 0.00262 0.01597 0.00059 0.01633 2.15926 D30 -2.11303 -0.00259 -0.00613 -0.06620 -0.07254 -2.18557 Item Value Threshold Converged? Maximum Force 0.020562 0.000450 NO RMS Force 0.003353 0.000300 NO Maximum Displacement 0.233029 0.001800 NO RMS Displacement 0.055028 0.001200 NO Predicted change in Energy=-3.150525D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014985 0.093646 -0.086922 2 6 0 -0.031041 -0.077172 1.429024 3 6 0 1.405529 -0.117985 2.081279 4 1 0 1.379852 -0.168158 3.169996 5 1 0 1.977010 -0.962266 1.696411 6 1 0 1.905401 0.805186 1.788841 7 6 0 -0.713242 -1.208054 1.953007 8 6 0 -1.265802 -2.296286 1.200891 9 1 0 -1.743154 -3.066562 1.800276 10 1 0 -1.967281 -1.877688 0.459417 11 1 0 -0.466420 -2.727118 0.573514 12 1 0 -0.821663 -1.225112 3.038849 13 1 0 -0.529628 0.780445 1.923798 14 1 0 0.506110 1.016993 -0.337490 15 1 0 0.512035 -0.727743 -0.577535 16 1 0 -1.021839 0.158637 -0.502975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525623 0.000000 3 C 2.600719 1.578238 0.000000 4 H 3.552692 2.242740 1.090175 0.000000 5 H 2.874590 2.210692 1.089736 1.777261 0.000000 6 H 2.777167 2.158201 1.089787 1.769517 1.771315 7 C 2.518590 1.420863 2.386188 2.635050 2.713616 8 C 2.989110 2.549735 3.557539 3.925021 3.541324 9 H 4.066325 3.464912 4.322878 4.475494 4.275333 10 H 2.827739 2.816207 4.135558 4.633900 4.233862 11 H 2.932009 2.818451 3.547552 4.086406 3.216512 12 H 3.487161 2.129410 2.665155 2.445612 3.115092 13 H 2.186217 1.108556 2.139347 2.469609 3.061369 14 H 1.089447 2.146229 2.819144 3.804006 3.196524 15 H 1.092305 2.178176 2.870440 3.887187 2.715140 16 H 1.091366 2.184011 3.556262 4.400640 3.884175 6 7 8 9 10 6 H 0.000000 7 C 3.307171 0.000000 8 C 4.474521 1.433614 0.000000 9 H 5.320011 2.130281 1.086487 0.000000 10 H 4.895186 2.061998 1.103214 1.805978 0.000000 11 H 4.424898 2.066756 1.103734 1.802836 1.728332 12 H 3.622362 1.091374 2.173192 2.402945 2.896854 13 H 2.438892 1.997172 3.245122 4.035761 3.358114 14 H 2.554244 3.418191 4.060062 5.128807 3.889975 15 H 3.145008 2.852305 2.963752 4.026157 2.923123 16 H 3.773484 2.827530 2.998220 4.028296 2.442679 11 12 13 14 15 11 H 0.000000 12 H 2.908624 0.000000 13 H 3.759024 2.313197 0.000000 14 H 3.974181 4.264936 2.498426 0.000000 15 H 2.505950 3.886432 3.101026 1.761182 0.000000 16 H 3.129680 3.807801 2.553066 1.760338 1.773132 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.576517 1.486220 0.038353 2 6 0 -0.511844 0.033857 -0.424235 3 6 0 -1.520748 -0.919862 0.326345 4 1 0 -1.515893 -1.938565 -0.061858 5 1 0 -1.304759 -0.941640 1.394240 6 1 0 -2.514646 -0.497849 0.179011 7 6 0 0.747295 -0.620525 -0.352090 8 6 0 1.942334 -0.108888 0.252360 9 1 0 2.798001 -0.776623 0.203189 10 1 0 2.170644 0.864934 -0.213071 11 1 0 1.715371 0.160883 1.298276 12 1 0 0.786842 -1.607560 -0.816089 13 1 0 -0.793420 -0.059557 -1.492357 14 1 0 -1.587320 1.864462 -0.110327 15 1 0 -0.340836 1.579619 1.100832 16 1 0 0.102896 2.127083 -0.526246 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7544651 3.8666054 2.8435667 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 185.7127232314 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.65D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/611563/Gau-11383.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999967 -0.008118 -0.000519 0.000043 Ang= -0.93 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -196.904841109 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0047 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 0.002919134 0.001416277 0.001601115 2 6 -0.002170238 0.006788586 -0.008920313 3 6 0.006071922 0.001036376 0.002436579 4 1 -0.001010895 0.000154383 -0.000488603 5 1 -0.000681267 -0.000038513 -0.000433243 6 1 -0.000621940 0.000152507 -0.000313374 7 6 -0.006240042 -0.002242048 0.010519252 8 6 -0.001450272 -0.006274486 -0.001041905 9 1 0.000168331 0.000125683 -0.000474735 10 1 0.000509387 -0.000932782 -0.001168791 11 1 -0.001059563 -0.000075714 -0.001702431 12 1 0.000760210 -0.001078281 0.000149840 13 1 0.002865990 0.000836738 0.000680306 14 1 0.000036458 -0.000126926 -0.000987355 15 1 0.000103173 0.000385859 -0.000331189 16 1 -0.000200389 -0.000127660 0.000474847 ------------------------------------------------------------------- Cartesian Forces: Max 0.010519252 RMS 0.002909881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014165061 RMS 0.002136875 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.36D-03 DEPred=-3.15D-03 R= 7.48D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 8.4853D-01 1.0096D+00 Trust test= 7.48D-01 RLast= 3.37D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00237 0.00237 0.00263 Eigenvalues --- 0.03359 0.04054 0.05231 0.05336 0.05607 Eigenvalues --- 0.05692 0.05931 0.06399 0.07212 0.15138 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16123 0.16254 0.17867 Eigenvalues --- 0.18874 0.22396 0.26784 0.28519 0.30630 Eigenvalues --- 0.34528 0.34757 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34887 0.36308 RFO step: Lambda=-1.43519982D-03 EMin= 2.29725783D-03 Quartic linear search produced a step of -0.18240. Iteration 1 RMS(Cart)= 0.05826843 RMS(Int)= 0.00232305 Iteration 2 RMS(Cart)= 0.00340306 RMS(Int)= 0.00104971 Iteration 3 RMS(Cart)= 0.00000613 RMS(Int)= 0.00104969 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88301 -0.00055 0.00672 -0.01421 -0.00748 2.87553 R2 2.05876 0.00014 -0.00035 0.00105 0.00071 2.05946 R3 2.06416 -0.00009 -0.00091 0.00147 0.00056 2.06472 R4 2.06238 -0.00000 -0.00047 0.00086 0.00039 2.06277 R5 2.98244 0.00388 -0.00508 0.01883 0.01374 2.99618 R6 2.68504 0.01417 0.01925 0.00851 0.02776 2.71280 R7 2.09487 -0.00034 -0.00286 0.00379 0.00093 2.09580 R8 2.06013 -0.00047 0.00037 -0.00185 -0.00148 2.05866 R9 2.05930 -0.00017 0.00004 -0.00047 -0.00043 2.05888 R10 2.05940 -0.00007 -0.00035 0.00055 0.00020 2.05960 R11 2.70914 0.00845 0.01089 0.00843 0.01932 2.72846 R12 2.06240 0.00009 -0.00025 0.00062 0.00037 2.06277 R13 2.05316 -0.00043 0.00077 -0.00231 -0.00154 2.05162 R14 2.08477 0.00011 -0.00245 0.00434 0.00189 2.08667 R15 2.08575 0.00023 -0.00244 0.00458 0.00214 2.08789 A1 1.90548 0.00146 -0.00041 0.00862 0.00820 1.91368 A2 1.94678 0.00055 -0.00148 0.00477 0.00329 1.95007 A3 1.95602 -0.00111 0.00035 -0.00782 -0.00746 1.94855 A4 1.87890 -0.00087 0.00066 -0.00404 -0.00340 1.87549 A5 1.87876 -0.00019 0.00018 -0.00046 -0.00027 1.87850 A6 1.89513 0.00013 0.00077 -0.00117 -0.00039 1.89473 A7 1.98665 -0.00165 -0.00535 -0.00086 -0.00632 1.98034 A8 2.04948 0.00172 -0.00434 0.02041 0.01603 2.06551 A9 1.94079 0.00039 -0.00520 0.01083 0.00514 1.94593 A10 1.83801 0.00014 0.00287 0.00038 0.00346 1.84146 A11 1.81825 -0.00081 0.00940 -0.04031 -0.03081 1.78744 A12 1.80823 0.00007 0.00493 0.00242 0.00745 1.81567 A13 1.97412 -0.00114 -0.00196 -0.00343 -0.00540 1.96872 A14 1.92989 -0.00070 0.00048 -0.00450 -0.00401 1.92588 A15 1.85950 -0.00067 0.00242 -0.00734 -0.00493 1.85456 A16 1.90646 0.00104 -0.00142 0.00896 0.00754 1.91401 A17 1.89418 0.00083 0.00041 0.00289 0.00328 1.89745 A18 1.89757 0.00071 0.00020 0.00341 0.00361 1.90118 A19 2.20899 0.00009 -0.00379 0.00472 -0.00415 2.20485 A20 2.01202 0.00054 0.00621 -0.00689 -0.00579 2.00623 A21 2.06215 -0.00062 -0.00249 0.00339 -0.00426 2.05789 A22 2.00212 0.00007 -0.00955 0.01915 0.00966 2.01178 A23 1.88563 0.00123 0.00011 0.00522 0.00543 1.89106 A24 1.89163 0.00165 0.00044 0.00730 0.00780 1.89943 A25 1.93952 -0.00048 -0.00149 0.00100 -0.00041 1.93910 A26 1.93376 -0.00051 -0.00141 0.00208 0.00071 1.93447 A27 1.79937 -0.00211 0.01365 -0.04085 -0.02712 1.77225 D1 -1.02149 0.00059 -0.00091 0.00195 0.00103 -1.02046 D2 3.10330 0.00040 0.00338 -0.01568 -0.01224 3.09106 D3 1.02558 -0.00127 0.00398 -0.04264 -0.03873 0.98685 D4 1.05276 0.00078 -0.00126 0.00541 0.00416 1.05692 D5 -1.10563 0.00059 0.00303 -0.01222 -0.00911 -1.11474 D6 3.09984 -0.00108 0.00363 -0.03918 -0.03560 3.06423 D7 -3.10130 0.00055 -0.00107 0.00173 0.00066 -3.10064 D8 1.02349 0.00036 0.00322 -0.01590 -0.01261 1.01089 D9 -1.05423 -0.00131 0.00382 -0.04285 -0.03910 -1.09332 D10 3.06937 -0.00075 0.00285 -0.01787 -0.01489 3.05449 D11 -1.06936 -0.00075 -0.00003 -0.01203 -0.01194 -1.08130 D12 0.98976 -0.00067 0.00191 -0.01464 -0.01262 0.97714 D13 -0.94468 0.00041 -0.00431 0.00862 0.00438 -0.94030 D14 1.19978 0.00042 -0.00720 0.01446 0.00733 1.20710 D15 -3.02430 0.00050 -0.00526 0.01185 0.00665 -3.01765 D16 0.95257 0.00024 0.00615 -0.00369 0.00228 0.95485 D17 3.09702 0.00024 0.00326 0.00215 0.00523 3.10225 D18 -1.12705 0.00032 0.00520 -0.00046 0.00455 -1.12250 D19 0.13238 -0.00029 -0.01445 0.17461 0.15997 0.29235 D20 -3.00131 -0.00122 -0.02134 -0.01220 -0.03332 -3.03463 D21 -2.09945 0.00053 -0.00656 0.16013 0.15327 -1.94618 D22 1.05004 -0.00040 -0.01345 -0.02668 -0.04002 1.01002 D23 2.27925 0.00134 -0.02007 0.20322 0.18302 2.46227 D24 -0.85445 0.00041 -0.02696 0.01641 -0.01027 -0.86471 D25 3.13511 -0.00052 -0.00167 -0.13166 -0.13327 3.00184 D26 -0.97424 -0.00014 -0.00991 -0.11263 -0.12248 -1.09672 D27 0.96412 -0.00121 0.00630 -0.15388 -0.14755 0.81657 D28 -0.01458 0.00044 0.00526 0.05988 0.06510 0.05052 D29 2.15926 0.00082 -0.00298 0.07891 0.07589 2.23514 D30 -2.18557 -0.00025 0.01323 0.03766 0.05082 -2.13475 Item Value Threshold Converged? Maximum Force 0.014165 0.000450 NO RMS Force 0.002137 0.000300 NO Maximum Displacement 0.206584 0.001800 NO RMS Displacement 0.058587 0.001200 NO Predicted change in Energy=-9.242252D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018217 0.132020 -0.092284 2 6 0 -0.049525 -0.053230 1.417736 3 6 0 1.391454 -0.152209 2.071671 4 1 0 1.359095 -0.197521 3.159641 5 1 0 1.924437 -1.019896 1.684272 6 1 0 1.923916 0.751291 1.774955 7 6 0 -0.790965 -1.159615 1.953452 8 6 0 -1.243023 -2.320155 1.223068 9 1 0 -1.670461 -3.112253 1.830162 10 1 0 -1.953719 -1.987008 0.446398 11 1 0 -0.407897 -2.702702 0.609108 12 1 0 -0.863963 -1.180850 3.042372 13 1 0 -0.482075 0.832032 1.926858 14 1 0 0.537127 1.036690 -0.339007 15 1 0 0.477558 -0.703512 -0.592155 16 1 0 -1.022862 0.237681 -0.505866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521662 0.000000 3 C 2.598203 1.585511 0.000000 4 H 3.546914 2.244830 1.089394 0.000000 5 H 2.873494 2.214049 1.089510 1.781187 0.000000 6 H 2.764409 2.160862 1.089893 1.771051 1.773507 7 C 2.539782 1.435553 2.406615 2.646370 2.732286 8 C 3.040306 2.569296 3.515763 3.876455 3.454879 9 H 4.117161 3.486424 4.265620 4.409239 4.162035 10 H 2.920038 2.882525 4.147069 4.640978 4.184224 11 H 2.946091 2.793208 3.446994 3.987907 3.070439 12 H 3.502139 2.138756 2.662193 2.433654 3.105723 13 H 2.186804 1.109051 2.121276 2.443284 3.046275 14 H 1.089820 2.149007 2.820412 3.799927 3.201225 15 H 1.092602 2.177233 2.869688 3.887043 2.715820 16 H 1.091570 2.175375 3.553115 4.393069 3.881337 6 7 8 9 10 6 H 0.000000 7 C 3.324755 0.000000 8 C 4.446106 1.443839 0.000000 9 H 5.277269 2.145113 1.085673 0.000000 10 H 4.929441 2.075521 1.104216 1.805883 0.000000 11 H 4.327426 2.082095 1.104864 1.803544 1.711216 12 H 3.621019 1.091571 2.179810 2.418722 2.928573 13 H 2.412133 2.015633 3.318230 4.120558 3.507775 14 H 2.544302 3.441359 4.108214 5.176144 3.995488 15 H 3.132350 2.880502 2.978081 4.035299 2.938887 16 H 3.761574 2.838037 3.095191 4.135029 2.592786 11 12 13 14 15 11 H 0.000000 12 H 2.905995 0.000000 13 H 3.773104 2.332789 0.000000 14 H 3.971782 4.279517 2.492950 0.000000 15 H 2.494759 3.903501 3.102292 1.759528 0.000000 16 H 3.204247 3.824587 2.562001 1.760632 1.773288 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668591 1.470254 0.045187 2 6 0 -0.522424 0.033276 -0.433546 3 6 0 -1.446322 -0.990081 0.349397 4 1 0 -1.398236 -1.999264 -0.058052 5 1 0 -1.180915 -1.008227 1.405930 6 1 0 -2.466365 -0.619979 0.247392 7 6 0 0.787076 -0.554959 -0.434436 8 6 0 1.944977 -0.065804 0.275962 9 1 0 2.809907 -0.721789 0.259707 10 1 0 2.197275 0.934580 -0.117575 11 1 0 1.651931 0.172524 1.314253 12 1 0 0.845647 -1.547541 -0.884858 13 1 0 -0.870478 -0.083785 -1.480040 14 1 0 -1.705552 1.788214 -0.061213 15 1 0 -0.400184 1.574797 1.099135 16 1 0 -0.051323 2.154355 -0.540059 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6119195 3.8423370 2.8489933 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 185.0688703336 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.93D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/611563/Gau-11383.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999729 -0.006965 -0.002962 -0.022017 Ang= -2.67 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -196.904574427 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0050 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 0.001125136 -0.000660219 -0.000312011 2 6 -0.010867202 0.008902755 -0.001711669 3 6 0.003361174 -0.002721436 0.002196057 4 1 -0.000210426 -0.000046291 -0.000115691 5 1 -0.000367390 -0.000175205 0.000051488 6 1 -0.001396319 0.000317242 -0.000455032 7 6 0.017252600 -0.010789039 0.004559692 8 6 -0.003898751 0.001806612 -0.002754469 9 1 -0.000703974 0.000872909 0.000455811 10 1 -0.000757246 -0.001051390 -0.000146070 11 1 -0.000036295 0.001299413 0.000580687 12 1 -0.005498128 0.002229550 -0.000547991 13 1 0.002114914 0.000121557 -0.001530081 14 1 -0.000094789 -0.000177118 -0.000056562 15 1 -0.000050781 0.000264240 -0.000223171 16 1 0.000027477 -0.000193579 0.000009011 ------------------------------------------------------------------- Cartesian Forces: Max 0.017252600 RMS 0.003917694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002653045 RMS 0.001141732 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 2.67D-04 DEPred=-9.24D-04 R=-2.89D-01 Trust test=-2.89D-01 RLast= 4.02D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00237 0.00237 0.00243 0.01354 Eigenvalues --- 0.03188 0.03690 0.05268 0.05367 0.05574 Eigenvalues --- 0.05807 0.05983 0.06237 0.07154 0.14571 Eigenvalues --- 0.15441 0.15926 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16149 0.16316 0.17868 Eigenvalues --- 0.19608 0.21360 0.24200 0.26879 0.28543 Eigenvalues --- 0.30779 0.34623 0.34805 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34889 0.34892 RFO step: Lambda=-1.87841592D-03 EMin= 2.20212949D-03 Quartic linear search produced a step of -0.57108. Iteration 1 RMS(Cart)= 0.05196511 RMS(Int)= 0.00191169 Iteration 2 RMS(Cart)= 0.00278379 RMS(Int)= 0.00092914 Iteration 3 RMS(Cart)= 0.00000325 RMS(Int)= 0.00092914 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87553 0.00050 0.00427 -0.00364 0.00064 2.87616 R2 2.05946 -0.00018 -0.00040 0.00042 0.00002 2.05948 R3 2.06472 -0.00012 -0.00032 -0.00036 -0.00068 2.06404 R4 2.06277 -0.00005 -0.00022 0.00003 -0.00019 2.06258 R5 2.99618 0.00212 -0.00785 0.02540 0.01755 3.01373 R6 2.71280 0.00186 -0.01585 0.07189 0.05604 2.76884 R7 2.09580 -0.00143 -0.00053 -0.00252 -0.00306 2.09275 R8 2.05866 -0.00011 0.00084 -0.00224 -0.00140 2.05725 R9 2.05888 -0.00006 0.00024 -0.00084 -0.00060 2.05828 R10 2.05960 -0.00030 -0.00011 -0.00063 -0.00074 2.05886 R11 2.72846 0.00028 -0.01103 0.04108 0.03005 2.75851 R12 2.06277 -0.00022 -0.00021 0.00017 -0.00005 2.06272 R13 2.05162 -0.00010 0.00088 -0.00217 -0.00129 2.05033 R14 2.08667 0.00027 -0.00108 0.00146 0.00038 2.08704 R15 2.08789 -0.00080 -0.00122 0.00062 -0.00060 2.08729 A1 1.91368 0.00009 -0.00468 0.01438 0.00969 1.92336 A2 1.95007 0.00043 -0.00188 0.00736 0.00548 1.95555 A3 1.94855 -0.00013 0.00426 -0.01048 -0.00621 1.94234 A4 1.87549 -0.00024 0.00194 -0.00816 -0.00624 1.86925 A5 1.87850 0.00002 0.00015 -0.00246 -0.00230 1.87620 A6 1.89473 -0.00020 0.00022 -0.00104 -0.00081 1.89393 A7 1.98034 0.00107 0.00361 -0.01882 -0.01516 1.96518 A8 2.06551 0.00061 -0.00915 0.03027 0.02094 2.08644 A9 1.94593 -0.00071 -0.00294 0.00540 0.00185 1.94778 A10 1.84146 -0.00265 -0.00197 -0.00529 -0.00706 1.83440 A11 1.78744 0.00008 0.01759 -0.04660 -0.02903 1.75842 A12 1.81567 0.00153 -0.00425 0.02731 0.02279 1.83847 A13 1.96872 0.00005 0.00308 -0.00879 -0.00572 1.96300 A14 1.92588 -0.00006 0.00229 -0.00505 -0.00276 1.92311 A15 1.85456 -0.00205 0.00282 -0.01480 -0.01202 1.84254 A16 1.91401 0.00017 -0.00431 0.01246 0.00816 1.92216 A17 1.89745 0.00085 -0.00187 0.00716 0.00524 1.90269 A18 1.90118 0.00104 -0.00206 0.00903 0.00695 1.90813 A19 2.20485 -0.00051 0.00237 0.00403 0.00192 2.20677 A20 2.00623 0.00113 0.00331 0.01323 0.01204 2.01827 A21 2.05789 -0.00006 0.00243 0.00140 -0.00062 2.05727 A22 2.01178 -0.00113 -0.00552 0.00453 -0.00095 2.01083 A23 1.89106 0.00193 -0.00310 0.01412 0.01103 1.90209 A24 1.89943 -0.00143 -0.00445 0.01041 0.00598 1.90541 A25 1.93910 -0.00077 0.00024 -0.00411 -0.00385 1.93526 A26 1.93447 0.00144 -0.00041 0.00433 0.00396 1.93843 A27 1.77225 0.00012 0.01549 -0.03346 -0.01798 1.75428 D1 -1.02046 -0.00092 -0.00059 -0.00018 -0.00083 -1.02129 D2 3.09106 0.00136 0.00699 -0.00174 0.00528 3.09635 D3 0.98685 -0.00061 0.02212 -0.06744 -0.04532 0.94153 D4 1.05692 -0.00089 -0.00237 0.00367 0.00125 1.05817 D5 -1.11474 0.00139 0.00520 0.00211 0.00737 -1.10737 D6 3.06423 -0.00058 0.02033 -0.06358 -0.04323 3.02100 D7 -3.10064 -0.00093 -0.00038 0.00009 -0.00034 -3.10098 D8 1.01089 0.00135 0.00720 -0.00147 0.00577 1.01666 D9 -1.09332 -0.00062 0.02233 -0.06716 -0.04483 -1.13815 D10 3.05449 -0.00004 0.00850 -0.02155 -0.01301 3.04148 D11 -1.08130 0.00018 0.00682 -0.01539 -0.00856 -1.08985 D12 0.97714 0.00021 0.00721 -0.01581 -0.00859 0.96855 D13 -0.94030 -0.00061 -0.00250 0.00006 -0.00241 -0.94271 D14 1.20710 -0.00040 -0.00418 0.00622 0.00204 1.20914 D15 -3.01765 -0.00036 -0.00380 0.00579 0.00201 -3.01564 D16 0.95485 0.00022 -0.00130 0.01096 0.00963 0.96448 D17 3.10225 0.00044 -0.00299 0.01711 0.01408 3.11633 D18 -1.12250 0.00047 -0.00260 0.01669 0.01405 -1.10845 D19 0.29235 -0.00237 -0.09135 -0.03467 -0.12653 0.16582 D20 -3.03463 0.00128 0.01903 0.08600 0.10517 -2.92945 D21 -1.94618 -0.00191 -0.08753 -0.02752 -0.11540 -2.06158 D22 1.01002 0.00175 0.02285 0.09315 0.11630 1.12633 D23 2.46227 -0.00163 -0.10452 0.01526 -0.08938 2.37289 D24 -0.86471 0.00202 0.00586 0.13593 0.14233 -0.72238 D25 3.00184 0.00198 0.07611 0.02404 0.09977 3.10161 D26 -1.09672 0.00169 0.06994 0.03337 0.10292 -0.99379 D27 0.81657 0.00208 0.08426 0.00634 0.09024 0.90682 D28 0.05052 -0.00188 -0.03718 -0.10093 -0.13774 -0.08722 D29 2.23514 -0.00217 -0.04334 -0.09161 -0.13458 2.10056 D30 -2.13475 -0.00178 -0.02902 -0.11864 -0.14726 -2.28201 Item Value Threshold Converged? Maximum Force 0.002653 0.000450 NO RMS Force 0.001142 0.000300 NO Maximum Displacement 0.153887 0.001800 NO RMS Displacement 0.050446 0.001200 NO Predicted change in Energy=-1.405611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006308 0.134932 -0.090004 2 6 0 -0.035198 -0.065361 1.418187 3 6 0 1.419517 -0.117230 2.069722 4 1 0 1.387173 -0.160236 3.157043 5 1 0 1.976998 -0.966709 1.677366 6 1 0 1.909366 0.807140 1.765420 7 6 0 -0.744029 -1.220824 1.974334 8 6 0 -1.281771 -2.351571 1.223944 9 1 0 -1.740967 -3.129048 1.825500 10 1 0 -1.987411 -1.974503 0.462611 11 1 0 -0.489330 -2.766813 0.576155 12 1 0 -0.913104 -1.197094 3.052445 13 1 0 -0.461658 0.816400 1.934946 14 1 0 0.530051 1.059363 -0.332594 15 1 0 0.534289 -0.675834 -0.596847 16 1 0 -0.999354 0.208151 -0.507847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521999 0.000000 3 C 2.593291 1.594799 0.000000 4 H 3.540794 2.248501 1.088652 0.000000 5 H 2.867199 2.220031 1.089194 1.785423 0.000000 6 H 2.741549 2.159435 1.089500 1.773447 1.777320 7 C 2.581196 1.465209 2.430628 2.658133 2.748954 8 C 3.093268 2.611213 3.606186 3.957535 3.569735 9 H 4.168416 3.530118 4.372568 4.513547 4.303593 10 H 2.954660 2.892938 4.199932 4.683946 4.267062 11 H 3.018203 2.865850 3.590923 4.120253 3.245892 12 H 3.534770 2.173095 2.751903 2.525329 3.208833 13 H 2.187193 1.107434 2.104435 2.421882 3.031974 14 H 1.089830 2.156327 2.818979 3.794686 3.199776 15 H 1.092243 2.181136 2.864656 3.883934 2.708886 16 H 1.091472 2.171178 3.549742 4.388922 3.874806 6 7 8 9 10 6 H 0.000000 7 C 3.346160 0.000000 8 C 4.522611 1.459740 0.000000 9 H 5.368623 2.158090 1.084989 0.000000 10 H 4.961827 2.097460 1.104416 1.803102 0.000000 11 H 4.465561 2.099965 1.104544 1.805179 1.698497 12 H 3.693200 1.091547 2.193662 2.433762 2.909595 13 H 2.377095 2.057077 3.348754 4.149117 3.504973 14 H 2.523448 3.484889 4.164131 5.230458 4.021730 15 H 3.109719 2.922684 3.069437 4.130716 3.027864 16 H 3.739944 2.875479 3.103391 4.139009 2.584961 11 12 13 14 15 11 H 0.000000 12 H 2.962366 0.000000 13 H 3.832296 2.346650 0.000000 14 H 4.062584 4.316572 2.486817 0.000000 15 H 2.606899 3.960302 3.103007 1.755209 0.000000 16 H 3.207116 3.828555 2.574164 1.759078 1.772403 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691715 1.467767 0.032899 2 6 0 -0.522698 0.026970 -0.427558 3 6 0 -1.487986 -0.980449 0.344913 4 1 0 -1.438053 -1.992401 -0.053361 5 1 0 -1.253762 -0.984239 1.408618 6 1 0 -2.494840 -0.590708 0.198773 7 6 0 0.801703 -0.597580 -0.375285 8 6 0 1.994704 -0.048477 0.261956 9 1 0 2.872901 -0.684543 0.224659 10 1 0 2.208995 0.944325 -0.171820 11 1 0 1.752973 0.233959 1.302059 12 1 0 0.897302 -1.547207 -0.904951 13 1 0 -0.870893 -0.111470 -1.469673 14 1 0 -1.722133 1.791161 -0.113338 15 1 0 -0.464918 1.588142 1.094534 16 1 0 -0.051620 2.143597 -0.537049 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6715261 3.7000103 2.7556154 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 183.5211927192 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.97D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/611563/Gau-11383.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999743 -0.000120 -0.001633 -0.022631 Ang= -2.60 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999975 0.006866 0.001425 -0.000708 Ang= 0.81 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) = -196.904371927 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0055 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 -0.002008311 -0.003673989 -0.000146730 2 6 -0.005445375 -0.006949139 0.008083311 3 6 0.001087286 -0.002924621 0.000140506 4 1 0.000334515 -0.000276264 0.000209577 5 1 0.000319900 0.000182612 0.000522411 6 1 -0.000333196 -0.000106719 0.000018074 7 6 -0.003466494 0.010339638 -0.013782788 8 6 0.008565998 0.005144714 0.001141040 9 1 0.000004986 0.000475513 0.001133993 10 1 -0.000668824 0.002164386 0.001716259 11 1 0.000291327 -0.000080696 0.001169711 12 1 0.003273150 -0.001029008 -0.000276738 13 1 -0.001612178 -0.002854283 -0.001001322 14 1 -0.000019193 0.000190514 0.001547811 15 1 -0.000225234 -0.000415116 0.000110669 16 1 -0.000098358 -0.000187543 -0.000585784 ------------------------------------------------------------------- Cartesian Forces: Max 0.013782788 RMS 0.003591347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020664899 RMS 0.003014451 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.04893997 RMS(Int)= 0.00166863 Iteration 2 RMS(Cart)= 0.00289650 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 2 5 4 3 DE= 2.67D-04 DEPred=-1.41D-03 R=-1.90D-01 Trust test=-1.90D-01 RLast= 4.02D-01 DXMaxT set to 2.12D-01 ITU= -1 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57108. Iteration 1 RMS(Cart)= 0.03364801 RMS(Int)= 0.00136058 Iteration 2 RMS(Cart)= 0.00110823 RMS(Int)= 0.00118861 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00118861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87553 0.00050 0.00427 0.00000 0.00491 2.88044 R2 2.05946 -0.00018 -0.00040 0.00000 -0.00038 2.05908 R3 2.06472 -0.00012 -0.00032 0.00000 -0.00100 2.06372 R4 2.06277 -0.00005 -0.00022 0.00000 -0.00041 2.06236 R5 2.99618 0.00212 -0.00785 0.00000 0.00970 3.00588 R6 2.71280 0.00186 -0.01585 0.00000 0.04019 2.75299 R7 2.09580 -0.00143 -0.00053 0.00000 -0.00359 2.09221 R8 2.05866 -0.00011 0.00084 0.00000 -0.00056 2.05810 R9 2.05888 -0.00006 0.00024 0.00000 -0.00035 2.05852 R10 2.05960 -0.00030 -0.00011 0.00000 -0.00086 2.05874 R11 2.72846 0.00028 -0.01103 0.00000 0.01901 2.74747 R12 2.06277 -0.00022 -0.00021 0.00000 -0.00026 2.06251 R13 2.05162 -0.00010 0.00088 0.00000 -0.00041 2.05121 R14 2.08667 0.00027 -0.00108 0.00000 -0.00070 2.08596 R15 2.08789 -0.00080 -0.00122 0.00000 -0.00182 2.08607 A1 1.91368 0.00009 -0.00468 0.00000 0.00501 1.91869 A2 1.95007 0.00043 -0.00188 0.00000 0.00362 1.95368 A3 1.94855 -0.00013 0.00426 0.00000 -0.00197 1.94658 A4 1.87549 -0.00024 0.00194 0.00000 -0.00426 1.87123 A5 1.87850 0.00002 0.00015 0.00000 -0.00217 1.87632 A6 1.89473 -0.00020 0.00022 0.00000 -0.00059 1.89414 A7 1.98034 0.00107 0.00361 0.00000 -0.01148 1.96886 A8 2.06551 0.00061 -0.00915 0.00000 0.01188 2.07738 A9 1.94593 -0.00071 -0.00294 0.00000 -0.00037 1.94556 A10 1.84146 -0.00265 -0.00197 0.00000 -0.00918 1.83228 A11 1.78744 0.00008 0.01759 0.00000 -0.01138 1.77606 A12 1.81567 0.00153 -0.00425 0.00000 0.01881 1.83449 A13 1.96872 0.00005 0.00308 0.00000 -0.00262 1.96610 A14 1.92588 -0.00006 0.00229 0.00000 -0.00046 1.92541 A15 1.85456 -0.00205 0.00282 0.00000 -0.00917 1.84540 A16 1.91401 0.00017 -0.00431 0.00000 0.00385 1.91786 A17 1.89745 0.00085 -0.00187 0.00000 0.00341 1.90087 A18 1.90118 0.00104 -0.00206 0.00000 0.00491 1.90609 A19 2.20485 -0.00051 0.00237 0.00000 -0.00146 2.20338 A20 2.00623 0.00113 0.00331 0.00000 0.00950 2.01573 A21 2.05789 -0.00006 0.00243 0.00000 -0.00394 2.05395 A22 2.01178 -0.00113 -0.00552 0.00000 -0.00640 2.00539 A23 1.89106 0.00193 -0.00310 0.00000 0.00796 1.89902 A24 1.89943 -0.00143 -0.00445 0.00000 0.00157 1.90099 A25 1.93910 -0.00077 0.00024 0.00000 -0.00356 1.93555 A26 1.93447 0.00144 -0.00041 0.00000 0.00363 1.93810 A27 1.77225 0.00012 0.01549 0.00000 -0.00250 1.76975 D1 -1.02046 -0.00092 -0.00059 0.00000 -0.00141 -1.02187 D2 3.09106 0.00136 0.00699 0.00000 0.01223 3.10329 D3 0.98685 -0.00061 0.02212 0.00000 -0.02311 0.96374 D4 1.05692 -0.00089 -0.00237 0.00000 -0.00114 1.05578 D5 -1.11474 0.00139 0.00520 0.00000 0.01249 -1.10225 D6 3.06423 -0.00058 0.02033 0.00000 -0.02284 3.04139 D7 -3.10064 -0.00093 -0.00038 0.00000 -0.00073 -3.10137 D8 1.01089 0.00135 0.00720 0.00000 0.01290 1.02379 D9 -1.09332 -0.00062 0.02233 0.00000 -0.02243 -1.11576 D10 3.05449 -0.00004 0.00850 0.00000 -0.00467 3.04982 D11 -1.08130 0.00018 0.00682 0.00000 -0.00188 -1.08318 D12 0.97714 0.00021 0.00721 0.00000 -0.00153 0.97561 D13 -0.94030 -0.00061 -0.00250 0.00000 -0.00491 -0.94521 D14 1.20710 -0.00040 -0.00418 0.00000 -0.00212 1.20499 D15 -3.01765 -0.00036 -0.00380 0.00000 -0.00177 -3.01942 D16 0.95485 0.00022 -0.00130 0.00000 0.00844 0.96329 D17 3.10225 0.00044 -0.00299 0.00000 0.01123 3.11348 D18 -1.12250 0.00047 -0.00260 0.00000 0.01158 -1.11092 D19 0.29235 -0.00237 -0.09135 0.00000 -0.21790 0.07445 D20 -3.03463 0.00128 0.01903 0.00000 0.12433 -2.91030 D21 -1.94618 -0.00191 -0.08753 0.00000 -0.20294 -2.14913 D22 1.01002 0.00175 0.02285 0.00000 0.13928 1.14930 D23 2.46227 -0.00163 -0.10452 0.00000 -0.19407 2.26819 D24 -0.86471 0.00202 0.00586 0.00000 0.14815 -0.71656 D25 3.00184 0.00198 0.07611 0.00000 0.17555 -3.10579 D26 -1.09672 0.00169 0.06994 0.00000 0.17253 -0.92419 D27 0.81657 0.00208 0.08426 0.00000 0.17422 0.99080 D28 0.05052 -0.00188 -0.03718 0.00000 -0.17461 -0.12409 D29 2.23514 -0.00217 -0.04334 0.00000 -0.17763 2.05751 D30 -2.13475 -0.00178 -0.02902 0.00000 -0.17594 -2.31069 Item Value Threshold Converged? Maximum Force 0.020665 0.000450 NO RMS Force 0.003014 0.000300 NO Maximum Displacement 0.120815 0.001800 NO RMS Displacement 0.033588 0.001200 NO Predicted change in Energy=-8.950261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007569 0.112155 -0.087238 2 6 0 -0.025161 -0.080440 1.424452 3 6 0 1.426137 -0.098652 2.075263 4 1 0 1.397447 -0.144524 3.163016 5 1 0 2.005524 -0.934181 1.684333 6 1 0 1.896938 0.836340 1.773576 7 6 0 -0.698880 -1.249553 1.973635 8 6 0 -1.293113 -2.336062 1.211918 9 1 0 -1.779973 -3.100299 1.809514 10 1 0 -1.992275 -1.910571 0.471241 11 1 0 -0.522234 -2.776889 0.556168 12 1 0 -0.886852 -1.221723 3.048400 13 1 0 -0.489867 0.786032 1.933431 14 1 0 0.511142 1.046967 -0.331793 15 1 0 0.553268 -0.689773 -0.588984 16 1 0 -0.998789 0.161934 -0.506549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524261 0.000000 3 C 2.594838 1.590645 0.000000 4 H 3.544263 2.247337 1.089098 0.000000 5 H 2.867945 2.218129 1.089323 1.783205 0.000000 6 H 2.748961 2.157970 1.089440 1.772605 1.776091 7 C 2.569147 1.456820 2.418800 2.651471 2.738056 8 C 3.061592 2.596286 3.625698 3.981046 3.615170 9 H 4.136766 3.513856 4.399959 4.545829 4.363224 10 H 2.898740 2.850882 4.188254 4.674910 4.290376 11 H 3.006865 2.876080 3.643727 4.172550 3.325340 12 H 3.522989 2.163850 2.749219 2.528145 3.210794 13 H 2.187386 1.107151 2.115148 2.437164 3.041078 14 H 1.089617 2.154777 2.818436 3.797220 3.197326 15 H 1.092074 2.181695 2.865229 3.884256 2.708644 16 H 1.091355 2.176111 3.551609 4.393355 3.876510 6 7 8 9 10 6 H 0.000000 7 C 3.336052 0.000000 8 C 4.533874 1.453901 0.000000 9 H 5.386844 2.149641 1.085454 0.000000 10 H 4.936352 2.089737 1.103844 1.803191 0.000000 11 H 4.515517 2.091213 1.103899 1.804821 1.708432 12 H 3.689212 1.091434 2.186199 2.421064 2.887597 13 H 2.392681 2.046682 3.303521 4.096741 3.415683 14 H 2.529303 3.471765 4.133191 5.199444 3.957144 15 H 3.117076 2.906586 3.059843 4.124007 3.015661 16 H 3.746869 2.869417 3.046266 4.076341 2.497672 11 12 13 14 15 11 H 0.000000 12 H 2.960188 0.000000 13 H 3.819987 2.330629 0.000000 14 H 4.059337 4.304306 2.490250 0.000000 15 H 2.612303 3.948098 3.103016 1.756186 0.000000 16 H 3.161194 3.816372 2.569436 1.758895 1.772309 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.641610 1.476931 0.030252 2 6 0 -0.515586 0.026684 -0.421713 3 6 0 -1.527114 -0.943618 0.330269 4 1 0 -1.499430 -1.960826 -0.057874 5 1 0 -1.321118 -0.949461 1.399921 6 1 0 -2.518987 -0.527013 0.158492 7 6 0 0.779813 -0.633116 -0.327206 8 6 0 1.990990 -0.070786 0.247826 9 1 0 2.864563 -0.712537 0.190930 10 1 0 2.188967 0.906659 -0.225330 11 1 0 1.786504 0.228918 1.290397 12 1 0 0.865673 -1.578818 -0.865263 13 1 0 -0.826308 -0.097371 -1.477102 14 1 0 -1.657473 1.832210 -0.140229 15 1 0 -0.433738 1.591615 1.096208 16 1 0 0.032387 2.130053 -0.526719 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7473086 3.7208820 2.7565285 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 183.9267042088 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.83D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/611563/Gau-11383.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999932 0.003465 0.000077 -0.011110 Ang= 1.33 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999926 0.003591 0.001757 0.011474 Ang= 1.39 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) = -196.903808208 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0054 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 -0.000921164 -0.002592088 0.001156932 2 6 -0.000630450 -0.008395056 0.003851683 3 6 0.002531828 -0.000784583 0.000278191 4 1 -0.000102224 -0.000153155 -0.000002100 5 1 0.000100481 0.000259747 0.000239656 6 1 0.000097492 -0.000141831 0.000100422 7 6 -0.016807094 0.016448027 -0.010830428 8 6 0.010093547 -0.000154489 0.001984799 9 1 0.000467581 0.000014861 0.000569070 10 1 0.000226958 0.002180488 0.001145886 11 1 -0.000478970 -0.000862689 -0.000206710 12 1 0.006623306 -0.002970789 0.000733299 13 1 -0.000884118 -0.002539516 0.000252434 14 1 0.000057851 0.000225535 0.001005510 15 1 -0.000120661 -0.000344874 0.000032970 16 1 -0.000254361 -0.000189585 -0.000311615 ------------------------------------------------------------------- Cartesian Forces: Max 0.016807094 RMS 0.004443362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014308785 RMS 0.002281191 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 5 4 6 3 ITU= 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69688. Iteration 1 RMS(Cart)= 0.02694282 RMS(Int)= 0.00052762 Iteration 2 RMS(Cart)= 0.00083499 RMS(Int)= 0.00013962 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00013962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88044 -0.00226 0.00179 0.00000 0.00179 2.88223 R2 2.05908 -0.00001 -0.00022 0.00000 -0.00022 2.05885 R3 2.06372 0.00018 0.00030 0.00000 0.00030 2.06403 R4 2.06236 0.00035 0.00001 0.00000 0.00001 2.06238 R5 3.00588 0.00266 -0.01634 0.00000 -0.01634 2.98954 R6 2.75299 -0.01431 -0.04735 0.00000 -0.04735 2.70564 R7 2.09221 -0.00150 0.00185 0.00000 0.00185 2.09406 R8 2.05810 0.00001 0.00142 0.00000 0.00142 2.05951 R9 2.05852 -0.00023 0.00054 0.00000 0.00054 2.05907 R10 2.05874 -0.00011 0.00046 0.00000 0.00046 2.05920 R11 2.74747 -0.00692 -0.02672 0.00000 -0.02672 2.72076 R12 2.06251 -0.00049 -0.00008 0.00000 -0.00008 2.06243 R13 2.05121 0.00009 0.00136 0.00000 0.00136 2.05257 R14 2.08596 -0.00007 -0.00083 0.00000 -0.00083 2.08513 R15 2.08607 0.00013 -0.00022 0.00000 -0.00022 2.08585 A1 1.91869 -0.00146 -0.00921 0.00000 -0.00920 1.90948 A2 1.95368 -0.00004 -0.00481 0.00000 -0.00481 1.94888 A3 1.94658 0.00049 0.00657 0.00000 0.00657 1.95315 A4 1.87123 0.00074 0.00534 0.00000 0.00535 1.87659 A5 1.87632 0.00049 0.00170 0.00000 0.00169 1.87802 A6 1.89414 -0.00018 0.00068 0.00000 0.00068 1.89483 A7 1.96886 0.00033 0.01240 0.00000 0.01242 1.98127 A8 2.07738 -0.00183 -0.01945 0.00000 -0.01939 2.05799 A9 1.94556 0.00112 -0.00333 0.00000 -0.00304 1.94252 A10 1.83228 0.00094 0.00399 0.00000 0.00392 1.83620 A11 1.77606 0.00014 0.02940 0.00000 0.02941 1.80548 A12 1.83449 -0.00048 -0.01830 0.00000 -0.01819 1.81630 A13 1.96610 -0.00029 0.00559 0.00000 0.00560 1.97170 A14 1.92541 0.00041 0.00312 0.00000 0.00312 1.92853 A15 1.84540 0.00024 0.00983 0.00000 0.00984 1.85524 A16 1.91786 -0.00014 -0.00794 0.00000 -0.00794 1.90992 A17 1.90087 0.00001 -0.00466 0.00000 -0.00464 1.89623 A18 1.90609 -0.00023 -0.00594 0.00000 -0.00593 1.90016 A19 2.20338 -0.00058 0.00391 0.00000 0.00455 2.20794 A20 2.01573 -0.00015 -0.00259 0.00000 -0.00194 2.01379 A21 2.05395 0.00132 0.00571 0.00000 0.00635 2.06030 A22 2.00539 -0.00054 -0.00228 0.00000 -0.00226 2.00313 A23 1.89902 -0.00364 -0.00933 0.00000 -0.00932 1.88970 A24 1.90099 0.00212 -0.00653 0.00000 -0.00652 1.89448 A25 1.93555 0.00169 0.00277 0.00000 0.00278 1.93832 A26 1.93810 -0.00046 -0.00303 0.00000 -0.00301 1.93509 A27 1.76975 0.00096 0.02064 0.00000 0.02064 1.79039 D1 -1.02187 -0.00034 0.00026 0.00000 0.00027 -1.02159 D2 3.10329 -0.00041 0.00001 0.00000 -0.00001 3.10328 D3 0.96374 0.00075 0.04310 0.00000 0.04312 1.00686 D4 1.05578 -0.00040 -0.00210 0.00000 -0.00210 1.05368 D5 -1.10225 -0.00047 -0.00236 0.00000 -0.00239 -1.10463 D6 3.04139 0.00068 0.04073 0.00000 0.04075 3.08214 D7 -3.10137 -0.00031 0.00004 0.00000 0.00005 -3.10132 D8 1.02379 -0.00038 -0.00021 0.00000 -0.00024 1.02356 D9 -1.11576 0.00078 0.04288 0.00000 0.04290 -1.07286 D10 3.04982 0.00105 0.01363 0.00000 0.01358 3.06340 D11 -1.08318 0.00097 0.00963 0.00000 0.00959 -1.07358 D12 0.97561 0.00105 0.00986 0.00000 0.00982 0.98543 D13 -0.94521 -0.00035 0.00037 0.00000 0.00036 -0.94484 D14 1.20499 -0.00043 -0.00363 0.00000 -0.00363 1.20136 D15 -3.01942 -0.00035 -0.00340 0.00000 -0.00340 -3.02281 D16 0.96329 -0.00052 -0.00747 0.00000 -0.00744 0.95585 D17 3.11348 -0.00060 -0.01147 0.00000 -0.01143 3.10206 D18 -1.11092 -0.00053 -0.01124 0.00000 -0.01120 -1.12212 D19 0.07445 0.00241 0.04037 0.00000 0.04046 0.11491 D20 -2.91030 -0.00226 -0.06342 0.00000 -0.06342 -2.97372 D21 -2.14913 0.00249 0.03462 0.00000 0.03468 -2.11445 D22 1.14930 -0.00217 -0.06918 0.00000 -0.06920 1.08010 D23 2.26819 0.00217 0.00771 0.00000 0.00768 2.27588 D24 -0.71656 -0.00250 -0.09609 0.00000 -0.09620 -0.81276 D25 -3.10579 -0.00191 -0.02947 0.00000 -0.02942 -3.13521 D26 -0.92419 -0.00300 -0.03488 0.00000 -0.03483 -0.95902 D27 0.99080 -0.00262 -0.01859 0.00000 -0.01853 0.97227 D28 -0.12409 0.00273 0.07632 0.00000 0.07626 -0.04783 D29 2.05751 0.00164 0.07090 0.00000 0.07085 2.12836 D30 -2.31069 0.00202 0.08719 0.00000 0.08715 -2.22354 Item Value Threshold Converged? Maximum Force 0.014309 0.000450 NO RMS Force 0.002281 0.000300 NO Maximum Displacement 0.085987 0.001800 NO RMS Displacement 0.027431 0.001200 NO Predicted change in Energy=-2.120181D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008302 0.099447 -0.087245 2 6 0 -0.029380 -0.077993 1.427462 3 6 0 1.411723 -0.111733 2.079233 4 1 0 1.385209 -0.160623 3.167662 5 1 0 1.985777 -0.953239 1.692478 6 1 0 1.902642 0.815216 1.783987 7 6 0 -0.708839 -1.220649 1.959078 8 6 0 -1.273837 -2.308946 1.204554 9 1 0 -1.753727 -3.077324 1.803782 10 1 0 -1.974891 -1.888738 0.463303 11 1 0 -0.483018 -2.742968 0.568496 12 1 0 -0.841350 -1.224037 3.042391 13 1 0 -0.517912 0.782253 1.926728 14 1 0 0.507268 1.026446 -0.335973 15 1 0 0.524588 -0.715958 -0.581330 16 1 0 -1.015070 0.159606 -0.504225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525210 0.000000 3 C 2.598980 1.581999 0.000000 4 H 3.550201 2.244144 1.089848 0.000000 5 H 2.872614 2.212950 1.089611 1.779070 0.000000 6 H 2.768671 2.158157 1.089682 1.770468 1.772772 7 C 2.533938 1.431763 2.396021 2.639956 2.720945 8 C 3.011756 2.564276 3.578413 3.942031 3.563860 9 H 4.088320 3.480083 4.346340 4.496691 4.302094 10 H 2.850166 2.827262 4.151882 4.646526 4.251225 11 H 2.955448 2.836495 3.577117 4.112717 3.249833 12 H 3.498599 2.140259 2.690953 2.470649 3.144558 13 H 2.186782 1.108130 2.132125 2.459837 3.055367 14 H 1.089499 2.148832 2.818991 3.802021 3.196835 15 H 1.092235 2.179250 2.868919 3.886387 2.713223 16 H 1.091363 2.181617 3.554885 4.398481 3.881882 6 7 8 9 10 6 H 0.000000 7 C 3.315907 0.000000 8 C 4.492900 1.439763 0.000000 9 H 5.340533 2.136152 1.086174 0.000000 10 H 4.908241 2.070403 1.103405 1.805141 0.000000 11 H 4.453029 2.074166 1.103784 1.803448 1.722341 12 H 3.643025 1.091392 2.177548 2.408579 2.894552 13 H 2.424983 2.012242 3.263199 4.054465 3.376180 14 H 2.546745 3.434474 4.082940 5.150881 3.911298 15 H 3.136599 2.868751 2.993548 4.056542 2.951960 16 H 3.765472 2.840201 3.013409 4.043542 2.460301 11 12 13 14 15 11 H 0.000000 12 H 2.925014 0.000000 13 H 3.777988 2.318300 0.000000 14 H 4.000902 4.277474 2.496085 0.000000 15 H 2.538925 3.905802 3.101903 1.759680 0.000000 16 H 3.139864 3.810923 2.558200 1.759896 1.772881 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597527 1.483380 0.035862 2 6 0 -0.513124 0.031437 -0.423490 3 6 0 -1.522073 -0.928003 0.327655 4 1 0 -1.509544 -1.946324 -0.060461 5 1 0 -1.309013 -0.944675 1.396102 6 1 0 -2.515751 -0.508396 0.172923 7 6 0 0.757485 -0.623754 -0.344627 8 6 0 1.957547 -0.096491 0.250996 9 1 0 2.818970 -0.756080 0.199356 10 1 0 2.176274 0.878659 -0.216704 11 1 0 1.737610 0.182055 1.296165 12 1 0 0.811928 -1.599079 -0.831365 13 1 0 -0.803630 -0.071514 -1.487896 14 1 0 -1.610240 1.853905 -0.119473 15 1 0 -0.370245 1.583626 1.099475 16 1 0 0.079793 2.128409 -0.526497 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7514004 3.8209944 2.8163666 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 185.1563201239 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.70D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/611563/Gau-11383.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999993 0.001053 0.000000 -0.003697 Ang= 0.44 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999970 -0.002410 -0.000078 0.007414 Ang= -0.89 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) = -196.905093554 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0049 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 0.001719739 0.000173017 0.001516300 2 6 -0.002019421 0.001800616 -0.004862203 3 6 0.004940430 0.000435440 0.001778717 4 1 -0.000732937 0.000058262 -0.000342131 5 1 -0.000435145 0.000055543 -0.000223724 6 1 -0.000417275 0.000063166 -0.000192433 7 6 -0.009243247 0.003679818 0.003907582 8 6 0.002177308 -0.004195876 -0.000041838 9 1 0.000262358 0.000102864 -0.000152479 10 1 0.000419096 0.000013075 -0.000460292 11 1 -0.000887527 -0.000296488 -0.001262239 12 1 0.002580293 -0.001644533 0.000190074 13 1 0.001778081 -0.000230819 0.000503083 14 1 0.000045189 -0.000022060 -0.000382041 15 1 0.000031899 0.000156028 -0.000217695 16 1 -0.000218841 -0.000148053 0.000241317 ------------------------------------------------------------------- Cartesian Forces: Max 0.009243247 RMS 0.002130606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004903576 RMS 0.001039813 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 5 4 6 3 7 ITU= 0 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00237 0.00237 0.00257 0.02147 Eigenvalues --- 0.02992 0.03988 0.05232 0.05346 0.05592 Eigenvalues --- 0.05787 0.05973 0.06413 0.07233 0.14494 Eigenvalues --- 0.15934 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16015 0.16120 0.16281 0.16476 0.17852 Eigenvalues --- 0.19383 0.22407 0.25664 0.28481 0.30647 Eigenvalues --- 0.34299 0.34703 0.34809 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34826 Eigenvalues --- 0.34910 0.41162 RFO step: Lambda=-1.00907101D-03 EMin= 2.27080148D-03 Quartic linear search produced a step of 0.00039. Iteration 1 RMS(Cart)= 0.03184438 RMS(Int)= 0.00087577 Iteration 2 RMS(Cart)= 0.00102857 RMS(Int)= 0.00023130 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00023129 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88223 -0.00111 -0.00000 -0.00892 -0.00892 2.87331 R2 2.05885 0.00009 0.00000 0.00031 0.00031 2.05917 R3 2.06403 -0.00000 -0.00000 0.00050 0.00050 2.06452 R4 2.06238 0.00010 -0.00000 0.00065 0.00065 2.06302 R5 2.98954 0.00346 0.00000 0.02297 0.02297 3.01251 R6 2.70564 0.00490 0.00001 0.01116 0.01117 2.71681 R7 2.09406 -0.00074 -0.00000 -0.00247 -0.00247 2.09160 R8 2.05951 -0.00033 -0.00000 -0.00161 -0.00161 2.05791 R9 2.05907 -0.00019 -0.00000 -0.00079 -0.00079 2.05827 R10 2.05920 -0.00008 -0.00000 -0.00048 -0.00048 2.05872 R11 2.72076 0.00354 0.00000 0.00754 0.00755 2.72830 R12 2.06243 -0.00012 0.00000 -0.00057 -0.00057 2.06186 R13 2.05257 -0.00027 -0.00000 -0.00171 -0.00171 2.05086 R14 2.08513 0.00005 0.00000 0.00253 0.00253 2.08766 R15 2.08585 0.00021 0.00000 0.00138 0.00138 2.08722 A1 1.90948 0.00057 0.00000 0.00526 0.00525 1.91473 A2 1.94888 0.00036 0.00000 0.00552 0.00551 1.95439 A3 1.95315 -0.00063 -0.00000 -0.00560 -0.00559 1.94756 A4 1.87659 -0.00038 -0.00000 -0.00348 -0.00350 1.87309 A5 1.87802 0.00003 -0.00000 -0.00006 -0.00005 1.87796 A6 1.89483 0.00004 -0.00000 -0.00180 -0.00180 1.89303 A7 1.98127 -0.00100 -0.00000 -0.00839 -0.00832 1.97295 A8 2.05799 0.00057 0.00000 0.01120 0.01095 2.06894 A9 1.94252 0.00056 0.00000 0.01418 0.01378 1.95630 A10 1.83620 0.00039 -0.00000 -0.01312 -0.01304 1.82316 A11 1.80548 -0.00053 -0.00000 -0.02502 -0.02490 1.78058 A12 1.81630 -0.00007 0.00000 0.01760 0.01719 1.83349 A13 1.97170 -0.00088 -0.00000 -0.00480 -0.00483 1.96687 A14 1.92853 -0.00035 -0.00000 -0.00220 -0.00221 1.92632 A15 1.85524 -0.00042 -0.00000 -0.01293 -0.01297 1.84227 A16 1.90992 0.00068 0.00000 0.00805 0.00805 1.91797 A17 1.89623 0.00058 0.00000 0.00504 0.00499 1.90121 A18 1.90016 0.00043 0.00000 0.00687 0.00684 1.90700 A19 2.20794 -0.00031 -0.00000 -0.00080 -0.00185 2.20608 A20 2.01379 0.00037 0.00000 0.00220 0.00115 2.01495 A21 2.06030 0.00003 -0.00000 0.00241 0.00136 2.06166 A22 2.00313 -0.00013 0.00000 0.00443 0.00437 2.00750 A23 1.88970 -0.00027 0.00000 0.00243 0.00243 1.89212 A24 1.89448 0.00179 0.00000 0.00894 0.00889 1.90337 A25 1.93832 0.00018 -0.00000 -0.00156 -0.00157 1.93675 A26 1.93509 -0.00047 0.00000 0.00616 0.00607 1.94116 A27 1.79039 -0.00119 -0.00000 -0.02327 -0.02326 1.76713 D1 -1.02159 0.00029 -0.00000 -0.01532 -0.01532 -1.03692 D2 3.10328 0.00016 -0.00000 0.00143 0.00149 3.10477 D3 1.00686 -0.00065 -0.00001 -0.04292 -0.04302 0.96384 D4 1.05368 0.00041 0.00000 -0.01281 -0.01279 1.04089 D5 -1.10463 0.00028 0.00000 0.00394 0.00403 -1.10061 D6 3.08214 -0.00053 -0.00001 -0.04041 -0.04049 3.04164 D7 -3.10132 0.00028 -0.00000 -0.01519 -0.01518 -3.11649 D8 1.02356 0.00015 0.00000 0.00156 0.00164 1.02520 D9 -1.07286 -0.00066 -0.00001 -0.04278 -0.04288 -1.11574 D10 3.06340 -0.00019 -0.00000 0.00004 0.00006 3.06346 D11 -1.07358 -0.00020 -0.00000 0.00542 0.00542 -1.06816 D12 0.98543 -0.00012 -0.00000 0.00496 0.00496 0.99039 D13 -0.94484 0.00015 -0.00000 -0.00191 -0.00190 -0.94674 D14 1.20136 0.00013 0.00000 0.00347 0.00346 1.20482 D15 -3.02281 0.00021 0.00000 0.00301 0.00300 -3.01982 D16 0.95585 0.00001 0.00000 0.00354 0.00355 0.95940 D17 3.10206 -0.00000 0.00000 0.00892 0.00891 3.11096 D18 -1.12212 0.00007 0.00000 0.00846 0.00844 -1.11367 D19 0.11491 0.00054 -0.00001 0.04088 0.04077 0.15569 D20 -2.97372 -0.00152 0.00001 -0.04671 -0.04678 -3.02050 D21 -2.11445 0.00112 -0.00001 0.05541 0.05536 -2.05908 D22 1.08010 -0.00094 0.00001 -0.03218 -0.03219 1.04792 D23 2.27588 0.00160 -0.00000 0.08096 0.08107 2.35694 D24 -0.81276 -0.00047 0.00002 -0.00663 -0.00648 -0.81924 D25 -3.13521 -0.00097 0.00000 -0.08740 -0.08736 3.06062 D26 -0.95902 -0.00103 0.00001 -0.08434 -0.08433 -1.04335 D27 0.97227 -0.00167 0.00000 -0.10584 -0.10587 0.86639 D28 -0.04783 0.00115 -0.00001 0.00226 0.00227 -0.04556 D29 2.12836 0.00109 -0.00001 0.00531 0.00530 2.13366 D30 -2.22354 0.00045 -0.00001 -0.01619 -0.01624 -2.23978 Item Value Threshold Converged? Maximum Force 0.004904 0.000450 NO RMS Force 0.001040 0.000300 NO Maximum Displacement 0.121327 0.001800 NO RMS Displacement 0.031787 0.001200 NO Predicted change in Energy=-5.317233D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001977 0.109874 -0.091518 2 6 0 -0.045737 -0.061883 1.418607 3 6 0 1.402636 -0.127472 2.081359 4 1 0 1.365434 -0.172272 3.168800 5 1 0 1.958498 -0.980350 1.694120 6 1 0 1.902639 0.793124 1.782434 7 6 0 -0.740438 -1.197747 1.960921 8 6 0 -1.266322 -2.316553 1.215164 9 1 0 -1.689523 -3.112646 1.819271 10 1 0 -2.006529 -1.934995 0.489240 11 1 0 -0.481097 -2.701108 0.540268 12 1 0 -0.842518 -1.210100 3.047153 13 1 0 -0.491210 0.815952 1.924594 14 1 0 0.524546 1.030553 -0.341498 15 1 0 0.527435 -0.710790 -0.581195 16 1 0 -1.004957 0.177175 -0.517338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520491 0.000000 3 C 2.598205 1.594154 0.000000 4 H 3.546701 2.250948 1.088998 0.000000 5 H 2.867151 2.221813 1.089192 1.783086 0.000000 6 H 2.757914 2.158605 1.089429 1.772735 1.776550 7 C 2.543168 1.437672 2.398491 2.635388 2.720791 8 C 3.032084 2.571916 3.558891 3.916730 3.523394 9 H 4.108961 3.488513 4.305973 4.449696 4.227341 10 H 2.921813 2.866526 4.174253 4.653747 4.252590 11 H 2.920672 2.815409 3.542177 4.088260 3.200626 12 H 3.507149 2.146025 2.673118 2.442732 3.119163 13 H 2.191484 1.106825 2.121621 2.443719 3.046455 14 H 1.089664 2.148630 2.825297 3.804743 3.200577 15 H 1.092498 2.179178 2.862767 3.880039 2.701419 16 H 1.091705 2.173737 3.555635 4.396416 3.874594 6 7 8 9 10 6 H 0.000000 7 C 3.313801 0.000000 8 C 4.475957 1.443756 0.000000 9 H 5.306602 2.141883 1.085269 0.000000 10 H 4.939288 2.076623 1.104743 1.804532 0.000000 11 H 4.408495 2.084611 1.104512 1.807072 1.707768 12 H 3.626059 1.091088 2.181749 2.417601 2.902294 13 H 2.398174 2.029389 3.304039 4.108641 3.453135 14 H 2.542950 3.444799 4.102868 5.170796 3.986344 15 H 3.120846 2.882184 3.003822 4.055374 3.010894 16 H 3.757985 2.846427 3.047713 4.092835 2.545114 11 12 13 14 15 11 H 0.000000 12 H 2.939082 0.000000 13 H 3.779705 2.342743 0.000000 14 H 3.964104 4.286298 2.492586 0.000000 15 H 2.497235 3.910370 3.106052 1.757765 0.000000 16 H 3.110863 3.828383 2.575850 1.760271 1.772226 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.635132 1.476501 0.040570 2 6 0 -0.515768 0.037225 -0.434961 3 6 0 -1.489637 -0.958808 0.340167 4 1 0 -1.456459 -1.972423 -0.056571 5 1 0 -1.253478 -0.969087 1.403399 6 1 0 -2.492083 -0.556445 0.198529 7 6 0 0.771134 -0.601030 -0.376539 8 6 0 1.957993 -0.079621 0.259017 9 1 0 2.810585 -0.751107 0.260471 10 1 0 2.214268 0.883677 -0.217256 11 1 0 1.704652 0.247070 1.283243 12 1 0 0.826064 -1.588501 -0.837362 13 1 0 -0.849255 -0.083713 -1.483399 14 1 0 -1.657176 1.826760 -0.101247 15 1 0 -0.401427 1.576786 1.103056 16 1 0 0.022766 2.141381 -0.522391 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6811470 3.8178372 2.8200189 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.8843557986 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.78D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/611563/Gau-11383.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.001194 -0.001380 -0.008600 Ang= -1.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -196.905628282 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0051 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 -0.000326780 0.000128685 -0.000429728 2 6 -0.002473497 0.000779438 0.000970290 3 6 0.001833254 -0.000978525 0.000413165 4 1 -0.000181863 -0.000007315 -0.000040842 5 1 -0.000080836 0.000102983 0.000092268 6 1 -0.000113516 -0.000045847 -0.000155297 7 6 0.000477001 0.000838316 0.000310536 8 6 0.002475505 -0.001048785 -0.001893632 9 1 -0.000346525 0.000143495 0.000261298 10 1 -0.000501824 0.000520240 0.000755043 11 1 -0.000491156 0.000055506 0.000568236 12 1 -0.000702979 0.000158786 -0.000286233 13 1 0.000594612 -0.000587140 -0.000732208 14 1 -0.000108855 0.000041139 0.000071175 15 1 -0.000086364 -0.000079364 0.000294495 16 1 0.000033821 -0.000021612 -0.000198565 ------------------------------------------------------------------- Cartesian Forces: Max 0.002475505 RMS 0.000767423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001490283 RMS 0.000401041 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 5 4 6 3 7 8 DE= -5.35D-04 DEPred=-5.32D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 3.5676D-01 6.7376D-01 Trust test= 1.01D+00 RLast= 2.25D-01 DXMaxT set to 3.57D-01 ITU= 1 0 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00179 0.00237 0.00237 0.00300 0.02204 Eigenvalues --- 0.02782 0.04156 0.05256 0.05366 0.05567 Eigenvalues --- 0.05929 0.06064 0.06660 0.07378 0.14223 Eigenvalues --- 0.15865 0.15998 0.16000 0.16000 0.16009 Eigenvalues --- 0.16093 0.16130 0.16250 0.16591 0.17728 Eigenvalues --- 0.19310 0.22426 0.24310 0.28558 0.30692 Eigenvalues --- 0.34123 0.34713 0.34806 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34816 0.34865 Eigenvalues --- 0.34930 0.39533 RFO step: Lambda=-4.26636906D-04 EMin= 1.78830180D-03 Quartic linear search produced a step of 0.07121. Iteration 1 RMS(Cart)= 0.06837303 RMS(Int)= 0.00195862 Iteration 2 RMS(Cart)= 0.00330646 RMS(Int)= 0.00008341 Iteration 3 RMS(Cart)= 0.00000589 RMS(Int)= 0.00008332 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87331 0.00025 -0.00064 -0.00562 -0.00625 2.86706 R2 2.05917 -0.00003 0.00002 -0.00001 0.00001 2.05918 R3 2.06452 -0.00012 0.00004 -0.00000 0.00003 2.06455 R4 2.06302 0.00005 0.00005 0.00067 0.00071 2.06374 R5 3.01251 0.00149 0.00164 0.02420 0.02584 3.03835 R6 2.71681 -0.00107 0.00080 -0.00320 -0.00241 2.71440 R7 2.09160 -0.00104 -0.00018 -0.00538 -0.00556 2.08604 R8 2.05791 -0.00003 -0.00011 -0.00121 -0.00133 2.05658 R9 2.05827 -0.00015 -0.00006 -0.00111 -0.00117 2.05710 R10 2.05872 -0.00005 -0.00003 -0.00064 -0.00068 2.05804 R11 2.72830 0.00000 0.00054 -0.00006 0.00047 2.72878 R12 2.06186 -0.00022 -0.00004 -0.00128 -0.00132 2.06053 R13 2.05086 0.00018 -0.00012 -0.00071 -0.00083 2.05003 R14 2.08766 0.00002 0.00018 0.00220 0.00238 2.09004 R15 2.08722 -0.00071 0.00010 -0.00125 -0.00115 2.08608 A1 1.91473 -0.00005 0.00037 0.00260 0.00297 1.91770 A2 1.95439 -0.00045 0.00039 0.00126 0.00165 1.95604 A3 1.94756 0.00035 -0.00040 -0.00023 -0.00063 1.94693 A4 1.87309 0.00024 -0.00025 -0.00126 -0.00151 1.87158 A5 1.87796 -0.00010 -0.00000 -0.00049 -0.00050 1.87746 A6 1.89303 0.00001 -0.00013 -0.00202 -0.00215 1.89088 A7 1.97295 0.00028 -0.00059 -0.00665 -0.00728 1.96568 A8 2.06894 -0.00013 0.00078 0.00353 0.00395 2.07289 A9 1.95630 -0.00029 0.00098 0.01102 0.01174 1.96804 A10 1.82316 -0.00049 -0.00093 -0.01962 -0.02055 1.80261 A11 1.78058 0.00026 -0.00177 -0.01005 -0.01164 1.76894 A12 1.83349 0.00042 0.00122 0.01976 0.02071 1.85420 A13 1.96687 -0.00024 -0.00034 -0.00398 -0.00435 1.96252 A14 1.92632 0.00010 -0.00016 -0.00014 -0.00031 1.92602 A15 1.84227 -0.00019 -0.00092 -0.01266 -0.01362 1.82864 A16 1.91797 0.00008 0.00057 0.00598 0.00656 1.92453 A17 1.90121 0.00021 0.00036 0.00498 0.00527 1.90649 A18 1.90700 0.00005 0.00049 0.00554 0.00601 1.91301 A19 2.20608 -0.00077 -0.00013 -0.00434 -0.00459 2.20149 A20 2.01495 0.00061 0.00008 0.00339 0.00335 2.01830 A21 2.06166 0.00016 0.00010 0.00062 0.00060 2.06226 A22 2.00750 -0.00031 0.00031 -0.00077 -0.00054 2.00696 A23 1.89212 -0.00101 0.00017 -0.00794 -0.00777 1.88435 A24 1.90337 0.00052 0.00063 0.01216 0.01275 1.91612 A25 1.93675 0.00011 -0.00011 -0.00515 -0.00530 1.93146 A26 1.94116 0.00012 0.00043 0.00891 0.00924 1.95041 A27 1.76713 0.00067 -0.00166 -0.00826 -0.00988 1.75725 D1 -1.03692 -0.00028 -0.00109 -0.02372 -0.02483 -1.06175 D2 3.10477 0.00027 0.00011 0.00731 0.00747 3.11224 D3 0.96384 0.00005 -0.00306 -0.03347 -0.03657 0.92727 D4 1.04089 -0.00029 -0.00091 -0.02278 -0.02370 1.01719 D5 -1.10061 0.00025 0.00029 0.00826 0.00860 -1.09201 D6 3.04164 0.00003 -0.00288 -0.03252 -0.03544 3.00621 D7 -3.11649 -0.00035 -0.00108 -0.02465 -0.02575 3.14094 D8 1.02520 0.00020 0.00012 0.00638 0.00655 1.03174 D9 -1.11574 -0.00002 -0.00305 -0.03440 -0.03749 -1.15322 D10 3.06346 0.00008 0.00000 -0.00465 -0.00469 3.05877 D11 -1.06816 0.00007 0.00039 0.00016 0.00048 -1.06768 D12 0.99039 0.00008 0.00035 -0.00055 -0.00027 0.99012 D13 -0.94674 -0.00027 -0.00014 -0.01995 -0.02003 -0.96677 D14 1.20482 -0.00028 0.00025 -0.01513 -0.01486 1.18996 D15 -3.01982 -0.00027 0.00021 -0.01584 -0.01560 -3.03542 D16 0.95940 0.00011 0.00025 -0.00829 -0.00799 0.95141 D17 3.11096 0.00011 0.00063 -0.00347 -0.00282 3.10815 D18 -1.11367 0.00011 0.00060 -0.00418 -0.00356 -1.11723 D19 0.15569 0.00033 0.00290 0.11946 0.12230 0.27798 D20 -3.02050 0.00034 -0.00333 0.10795 0.10454 -2.91595 D21 -2.05908 0.00047 0.00394 0.14302 0.14689 -1.91219 D22 1.04792 0.00048 -0.00229 0.13152 0.12914 1.17705 D23 2.35694 0.00021 0.00577 0.15413 0.16006 2.51701 D24 -0.81924 0.00022 -0.00046 0.14262 0.14231 -0.67693 D25 3.06062 0.00034 -0.00622 -0.05623 -0.06242 2.99820 D26 -1.04335 -0.00056 -0.00600 -0.06996 -0.07593 -1.11928 D27 0.86639 -0.00002 -0.00754 -0.07760 -0.08519 0.78120 D28 -0.04556 0.00033 0.00016 -0.04449 -0.04431 -0.08987 D29 2.13366 -0.00057 0.00038 -0.05822 -0.05783 2.07584 D30 -2.23978 -0.00003 -0.00116 -0.06586 -0.06708 -2.30686 Item Value Threshold Converged? Maximum Force 0.001490 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.245732 0.001800 NO RMS Displacement 0.068766 0.001200 NO Predicted change in Energy=-2.440579D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023965 0.142257 -0.089145 2 6 0 -0.069259 -0.034488 1.417025 3 6 0 1.394188 -0.178336 2.067204 4 1 0 1.363451 -0.222098 3.154186 5 1 0 1.900980 -1.055452 1.668684 6 1 0 1.924580 0.721617 1.759240 7 6 0 -0.783426 -1.156136 1.960266 8 6 0 -1.207798 -2.328909 1.232483 9 1 0 -1.610855 -3.127893 1.845693 10 1 0 -1.945304 -2.010348 0.472322 11 1 0 -0.387216 -2.684240 0.585190 12 1 0 -0.972554 -1.120143 3.033523 13 1 0 -0.452784 0.858522 1.940479 14 1 0 0.526212 1.048937 -0.339387 15 1 0 0.480894 -0.690002 -0.585182 16 1 0 -1.026264 0.237473 -0.512199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517181 0.000000 3 C 2.600727 1.607826 0.000000 4 H 3.546390 2.259555 1.088297 0.000000 5 H 2.868778 2.233281 1.088572 1.786095 0.000000 6 H 2.747547 2.159676 1.089070 1.775202 1.779532 7 C 2.542183 1.436398 2.389462 2.628108 2.702072 8 C 3.042175 2.568014 3.477364 3.839651 3.387693 9 H 4.117730 3.482734 4.216544 4.359163 4.081584 10 H 2.939472 2.883753 4.129422 4.619318 4.139687 11 H 2.928441 2.795395 3.413111 3.965693 3.010440 12 H 3.499218 2.146544 2.724379 2.505587 3.181850 13 H 2.194607 1.103885 2.121896 2.437116 3.045879 14 H 1.089672 2.147878 2.837475 3.810716 3.217265 15 H 1.092515 2.177430 2.851502 3.870493 2.688886 16 H 1.092082 2.170651 3.561574 4.400492 3.872553 6 7 8 9 10 6 H 0.000000 7 C 3.301464 0.000000 8 C 4.403973 1.444007 0.000000 9 H 5.227381 2.141400 1.084830 0.000000 10 H 4.908747 2.072105 1.106002 1.801919 0.000000 11 H 4.280498 2.093542 1.103904 1.811902 1.701325 12 H 3.661866 1.090387 2.181788 2.418560 2.880704 13 H 2.388190 2.041706 3.351272 4.152303 3.551551 14 H 2.542992 3.444692 4.109430 5.175669 4.015780 15 H 3.094060 2.880120 2.973484 4.028385 2.957713 16 H 3.755171 2.848544 3.108567 4.150553 2.620423 11 12 13 14 15 11 H 0.000000 12 H 2.963672 0.000000 13 H 3.793715 2.319487 0.000000 14 H 3.952950 4.281090 2.488470 0.000000 15 H 2.469894 3.923335 3.106227 1.756809 0.000000 16 H 3.185758 3.797124 2.594266 1.760261 1.771175 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699009 1.460261 0.049345 2 6 0 -0.524184 0.040619 -0.456511 3 6 0 -1.406205 -1.022290 0.366511 4 1 0 -1.342865 -2.025780 -0.049885 5 1 0 -1.110342 -1.029354 1.414082 6 1 0 -2.429883 -0.661217 0.278291 7 6 0 0.789256 -0.540731 -0.444402 8 6 0 1.931332 -0.049136 0.289869 9 1 0 2.797333 -0.702458 0.281590 10 1 0 2.191096 0.948354 -0.111103 11 1 0 1.628746 0.215992 1.317854 12 1 0 0.901485 -1.464795 -1.012254 13 1 0 -0.914231 -0.099251 -1.479674 14 1 0 -1.740511 1.764132 -0.052247 15 1 0 -0.435688 1.555151 1.105398 16 1 0 -0.092285 2.166893 -0.520919 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5271795 3.8686717 2.8762203 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 185.0486891280 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.90D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/611563/Gau-11383.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999772 -0.009896 -0.003092 -0.018678 Ang= -2.45 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -196.905895034 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0051 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 0.000551273 -0.000747993 -0.002681692 2 6 -0.003676357 0.004236016 0.004081437 3 6 -0.000876392 -0.003201402 0.000312464 4 1 0.000336378 -0.000043165 0.000189479 5 1 0.000174167 -0.000005387 0.000180910 6 1 -0.000396215 0.000364595 -0.000233766 7 6 0.004052808 0.000227224 0.000062905 8 6 0.002497377 -0.000662130 -0.003584544 9 1 -0.000528904 -0.000180220 0.000208646 10 1 -0.001348316 0.000606939 0.001470109 11 1 -0.000594467 -0.000002147 0.001554581 12 1 -0.000489948 -0.000156073 0.000041274 13 1 0.000314254 -0.000593800 -0.002370542 14 1 0.000006672 0.000139937 0.000373729 15 1 -0.000101399 0.000049856 0.000083663 16 1 0.000079069 -0.000032251 0.000311346 ------------------------------------------------------------------- Cartesian Forces: Max 0.004236016 RMS 0.001567538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002861122 RMS 0.000792105 Search for a local minimum. Step number 9 out of a maximum of 82 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 4 6 3 7 8 9 DE= -2.67D-04 DEPred=-2.44D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 6.0000D-01 1.1481D+00 Trust test= 1.09D+00 RLast= 3.83D-01 DXMaxT set to 6.00D-01 ITU= 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00063 0.00237 0.00240 0.00407 0.01893 Eigenvalues --- 0.02607 0.04378 0.05260 0.05388 0.05550 Eigenvalues --- 0.05910 0.06153 0.06882 0.07668 0.13729 Eigenvalues --- 0.15730 0.15997 0.16000 0.16004 0.16028 Eigenvalues --- 0.16108 0.16193 0.16425 0.16727 0.17605 Eigenvalues --- 0.19433 0.22511 0.26526 0.30431 0.31154 Eigenvalues --- 0.34450 0.34725 0.34801 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34816 0.34833 0.34908 Eigenvalues --- 0.36329 0.38802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-8.04783775D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.96008 -1.96008 Iteration 1 RMS(Cart)= 0.12421378 RMS(Int)= 0.02777294 Iteration 2 RMS(Cart)= 0.03593021 RMS(Int)= 0.00165976 Iteration 3 RMS(Cart)= 0.00118114 RMS(Int)= 0.00145073 Iteration 4 RMS(Cart)= 0.00000129 RMS(Int)= 0.00145073 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00145073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86706 0.00185 -0.01226 -0.00143 -0.01369 2.85336 R2 2.05918 0.00003 0.00003 0.00031 0.00034 2.05952 R3 2.06455 -0.00012 0.00007 -0.00004 0.00003 2.06458 R4 2.06374 -0.00020 0.00140 0.00018 0.00158 2.06532 R5 3.03835 -0.00025 0.05064 0.03120 0.08184 3.12019 R6 2.71440 -0.00175 -0.00472 -0.01414 -0.01885 2.69554 R7 2.08604 -0.00171 -0.01089 -0.01241 -0.02330 2.06274 R8 2.05658 0.00018 -0.00260 -0.00108 -0.00367 2.05291 R9 2.05710 0.00002 -0.00229 -0.00122 -0.00352 2.05359 R10 2.05804 0.00017 -0.00133 -0.00004 -0.00137 2.05668 R11 2.72878 0.00036 0.00093 0.00067 0.00160 2.73038 R12 2.06053 0.00012 -0.00260 -0.00084 -0.00343 2.05710 R13 2.05003 0.00045 -0.00163 0.00022 -0.00141 2.04862 R14 2.09004 0.00006 0.00466 0.00378 0.00845 2.09849 R15 2.08608 -0.00135 -0.00225 -0.00527 -0.00752 2.07855 A1 1.91770 -0.00050 0.00581 -0.00093 0.00486 1.92256 A2 1.95604 0.00013 0.00324 0.00676 0.00999 1.96603 A3 1.94693 -0.00030 -0.00123 -0.00603 -0.00725 1.93968 A4 1.87158 0.00026 -0.00296 0.00006 -0.00296 1.86862 A5 1.87746 0.00031 -0.00097 0.00112 0.00016 1.87762 A6 1.89088 0.00013 -0.00421 -0.00096 -0.00514 1.88574 A7 1.96568 0.00109 -0.01426 -0.01460 -0.03093 1.93475 A8 2.07289 0.00076 0.00774 0.00127 0.00126 2.07415 A9 1.96804 -0.00113 0.02302 0.01857 0.03822 2.00627 A10 1.80261 -0.00286 -0.04027 -0.06141 -0.10226 1.70035 A11 1.76894 0.00102 -0.02281 0.00287 -0.01608 1.75286 A12 1.85420 0.00109 0.04058 0.05005 0.08726 1.94146 A13 1.96252 0.00056 -0.00852 0.00064 -0.00817 1.95435 A14 1.92602 0.00039 -0.00060 0.00346 0.00276 1.92877 A15 1.82864 -0.00096 -0.02670 -0.02806 -0.05526 1.77339 A16 1.92453 -0.00036 0.01285 0.00801 0.02086 1.94539 A17 1.90649 0.00012 0.01034 0.00553 0.01508 1.92157 A18 1.91301 0.00023 0.01178 0.00917 0.02070 1.93371 A19 2.20149 -0.00028 -0.00900 -0.00492 -0.01428 2.18721 A20 2.01830 0.00049 0.00657 0.00533 0.01154 2.02984 A21 2.06226 -0.00021 0.00118 -0.00080 0.00003 2.06229 A22 2.00696 -0.00012 -0.00106 -0.00259 -0.00493 2.00203 A23 1.88435 -0.00133 -0.01523 -0.01929 -0.03475 1.84961 A24 1.91612 0.00028 0.02498 0.02189 0.04620 1.96232 A25 1.93146 -0.00021 -0.01039 -0.01543 -0.02668 1.90477 A26 1.95041 -0.00005 0.01812 0.01150 0.02829 1.97870 A27 1.75725 0.00160 -0.01937 0.00353 -0.01526 1.74199 D1 -1.06175 -0.00129 -0.04867 -0.05194 -0.10096 -1.16270 D2 3.11224 0.00113 0.01464 0.04604 0.06104 -3.10990 D3 0.92727 -0.00004 -0.07168 -0.04580 -0.11754 0.80973 D4 1.01719 -0.00122 -0.04645 -0.04815 -0.09492 0.92227 D5 -1.09201 0.00120 0.01685 0.04983 0.06708 -1.02494 D6 3.00621 0.00003 -0.06946 -0.04202 -0.11151 2.89470 D7 3.14094 -0.00117 -0.05047 -0.04890 -0.09971 3.04123 D8 1.03174 0.00125 0.01283 0.04908 0.06229 1.09403 D9 -1.15322 0.00008 -0.07348 -0.04277 -0.11630 -1.26952 D10 3.05877 -0.00004 -0.00920 0.01772 0.00710 3.06587 D11 -1.06768 0.00019 0.00094 0.03116 0.03038 -1.03730 D12 0.99012 0.00011 -0.00052 0.02795 0.02564 1.01576 D13 -0.96677 -0.00047 -0.03926 -0.03511 -0.07303 -1.03980 D14 1.18996 -0.00024 -0.02912 -0.02168 -0.04975 1.14021 D15 -3.03542 -0.00032 -0.03058 -0.02488 -0.05450 -3.08992 D16 0.95141 0.00016 -0.01566 0.00101 -0.01390 0.93752 D17 3.10815 0.00039 -0.00552 0.01445 0.00938 3.11753 D18 -1.11723 0.00032 -0.00698 0.01124 0.00463 -1.11260 D19 0.27798 -0.00052 0.23971 -0.07717 0.16193 0.43991 D20 -2.91595 -0.00028 0.20492 -0.08618 0.11798 -2.79797 D21 -1.91219 -0.00007 0.28792 -0.00688 0.27889 -1.63330 D22 1.17705 0.00017 0.25312 -0.01589 0.23494 1.41200 D23 2.51701 -0.00048 0.31373 -0.00372 0.31299 2.82999 D24 -0.67693 -0.00023 0.27894 -0.01273 0.26904 -0.40789 D25 2.99820 0.00044 -0.12234 -0.11570 -0.23785 2.76034 D26 -1.11928 -0.00097 -0.14884 -0.15284 -0.30101 -1.42029 D27 0.78120 0.00036 -0.16697 -0.14803 -0.31562 0.46558 D28 -0.08987 0.00017 -0.08685 -0.10665 -0.19346 -0.28333 D29 2.07584 -0.00123 -0.11334 -0.14379 -0.25662 1.81922 D30 -2.30686 0.00010 -0.13148 -0.13897 -0.27123 -2.57809 Item Value Threshold Converged? Maximum Force 0.002861 0.000450 NO RMS Force 0.000792 0.000300 NO Maximum Displacement 0.623280 0.001800 NO RMS Displacement 0.153975 0.001200 NO Predicted change in Energy=-6.488524D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044472 0.197436 -0.093660 2 6 0 -0.139602 0.050156 1.406061 3 6 0 1.335797 -0.305343 2.056492 4 1 0 1.303724 -0.340937 3.141788 5 1 0 1.722598 -1.231348 1.639549 6 1 0 1.930658 0.544638 1.727602 7 6 0 -0.851287 -1.062676 1.944377 8 6 0 -1.061359 -2.324213 1.272072 9 1 0 -1.281029 -3.157286 1.930079 10 1 0 -1.920251 -2.165729 0.586261 11 1 0 -0.273079 -2.544626 0.537320 12 1 0 -1.182595 -0.969478 2.977108 13 1 0 -0.376840 0.969334 1.944874 14 1 0 0.553471 1.072431 -0.347873 15 1 0 0.428149 -0.663760 -0.571770 16 1 0 -1.033001 0.332162 -0.539899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509935 0.000000 3 C 2.604051 1.651134 0.000000 4 H 3.546209 2.291045 1.086353 0.000000 5 H 2.857966 2.272566 1.086711 1.795830 0.000000 6 H 2.709000 2.152645 1.088346 1.782473 1.790298 7 C 2.528325 1.426420 2.317210 2.568808 2.597355 8 C 3.042695 2.550532 3.230713 3.608717 3.013272 9 H 4.108376 3.444580 3.872640 4.010113 3.579863 10 H 3.092796 2.958535 4.027961 4.500511 3.905488 11 H 2.822995 2.739602 3.148135 3.758430 2.631032 12 H 3.476583 2.143753 2.762410 2.569818 3.209016 13 H 2.204975 1.091553 2.137846 2.444117 3.056773 14 H 1.089852 2.145154 2.879457 3.839040 3.259464 15 H 1.092529 2.178035 2.803578 3.829015 2.624440 16 H 1.092918 2.159734 3.571955 4.412274 3.845502 6 7 8 9 10 6 H 0.000000 7 C 3.220198 0.000000 8 C 4.170129 1.444852 0.000000 9 H 4.905117 2.138287 1.084085 0.000000 10 H 4.845436 2.050339 1.110473 1.788194 0.000000 11 H 3.977031 2.123749 1.099922 1.825129 1.690898 12 H 3.680511 1.088570 2.181090 2.427439 2.773320 13 H 2.356294 2.086664 3.430551 4.224543 3.749209 14 H 2.546136 3.433139 4.095008 5.142467 4.180621 15 H 3.000812 2.850805 2.894044 3.924055 3.018597 16 H 3.737644 2.854860 3.215645 4.282355 2.880089 11 12 13 14 15 11 H 0.000000 12 H 3.043169 0.000000 13 H 3.786804 2.339603 0.000000 14 H 3.814427 4.270694 2.476449 0.000000 15 H 2.293350 3.909283 3.106204 1.755049 0.000000 16 H 3.164458 3.753131 2.647760 1.761183 1.768569 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.892598 1.378116 0.102454 2 6 0 -0.556307 0.044863 -0.521446 3 6 0 -1.123646 -1.197850 0.405932 4 1 0 -0.958248 -2.163612 -0.063225 5 1 0 -0.688845 -1.159578 1.401133 6 1 0 -2.188679 -0.976529 0.440842 7 6 0 0.808176 -0.368246 -0.568380 8 6 0 1.845932 0.072621 0.335111 9 1 0 2.701058 -0.590436 0.401104 10 1 0 2.180521 1.061651 -0.043069 11 1 0 1.448975 0.371718 1.316332 12 1 0 1.053191 -1.141993 -1.293823 13 1 0 -1.065251 -0.163785 -1.464277 14 1 0 -1.970875 1.536205 0.092218 15 1 0 -0.567996 1.449360 1.143212 16 1 0 -0.433191 2.199982 -0.452479 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2302520 4.0641933 3.0546050 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.1399412186 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 2.01D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/611563/Gau-11383.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.997837 -0.022891 -0.011069 -0.060619 Ang= -7.54 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -196.906123271 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0050 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 0.000863190 0.001572209 -0.007762310 2 6 0.003765989 0.000758335 0.005876489 3 6 -0.008104353 -0.003653859 -0.000830731 4 1 0.001606186 -0.000169114 0.000843803 5 1 0.001191561 0.000223560 0.000387687 6 1 0.000549556 0.000670980 0.000091477 7 6 0.009043132 0.000953698 0.002928636 8 6 0.000781498 0.000307546 -0.010845015 9 1 -0.000971785 -0.001366028 0.000545433 10 1 -0.003290968 0.000070374 0.004273983 11 1 -0.000021957 -0.000659967 0.004950719 12 1 -0.001271784 -0.000704313 0.000772752 13 1 -0.004239995 0.001143831 -0.003227240 14 1 -0.000015777 0.000297393 0.000573536 15 1 -0.000368551 0.000285849 0.000627022 16 1 0.000484055 0.000269508 0.000793760 ------------------------------------------------------------------- Cartesian Forces: Max 0.010845015 RMS 0.003225229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006025598 RMS 0.001876832 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.28D-04 DEPred=-6.49D-04 R= 3.52D-01 Trust test= 3.52D-01 RLast= 9.48D-01 DXMaxT set to 6.00D-01 ITU= 0 1 1 0 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00126 0.00237 0.00240 0.00643 0.01967 Eigenvalues --- 0.02409 0.04139 0.05250 0.05397 0.05519 Eigenvalues --- 0.05748 0.06471 0.06877 0.07939 0.13568 Eigenvalues --- 0.15265 0.15758 0.15985 0.16000 0.16013 Eigenvalues --- 0.16092 0.16132 0.16347 0.16710 0.16901 Eigenvalues --- 0.18845 0.23039 0.26502 0.30341 0.31406 Eigenvalues --- 0.34338 0.34725 0.34800 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34816 0.34857 0.34927 Eigenvalues --- 0.35537 0.40739 RFO step: Lambda=-1.09850201D-03 EMin= 1.26482021D-03 Quartic linear search produced a step of -0.34195. Iteration 1 RMS(Cart)= 0.05635857 RMS(Int)= 0.00218641 Iteration 2 RMS(Cart)= 0.00240054 RMS(Int)= 0.00043432 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00043431 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85336 0.00603 0.00468 0.00411 0.00880 2.86216 R2 2.05952 0.00010 -0.00012 0.00014 0.00002 2.05954 R3 2.06458 -0.00066 -0.00001 -0.00104 -0.00105 2.06353 R4 2.06532 -0.00073 -0.00054 -0.00023 -0.00077 2.06455 R5 3.12019 -0.00342 -0.02799 0.02106 -0.00693 3.11326 R6 2.69554 -0.00005 0.00645 -0.00922 -0.00277 2.69278 R7 2.06274 0.00029 0.00797 -0.00706 0.00091 2.06365 R8 2.05291 0.00080 0.00126 -0.00014 0.00112 2.05403 R9 2.05359 0.00009 0.00120 -0.00127 -0.00007 2.05352 R10 2.05668 0.00080 0.00047 0.00046 0.00093 2.05760 R11 2.73038 0.00245 -0.00055 0.00398 0.00343 2.73381 R12 2.05710 0.00106 0.00117 -0.00021 0.00097 2.05807 R13 2.04862 0.00158 0.00048 0.00187 0.00235 2.05098 R14 2.09849 -0.00008 -0.00289 0.00187 -0.00102 2.09747 R15 2.07855 -0.00319 0.00257 -0.00698 -0.00441 2.07414 A1 1.92256 -0.00072 -0.00166 -0.00096 -0.00261 1.91995 A2 1.96603 -0.00021 -0.00342 -0.00037 -0.00378 1.96225 A3 1.93968 -0.00053 0.00248 -0.00233 0.00014 1.93982 A4 1.86862 0.00061 0.00101 0.00291 0.00393 1.87255 A5 1.87762 0.00041 -0.00005 0.00087 0.00082 1.87844 A6 1.88574 0.00053 0.00176 0.00014 0.00189 1.88763 A7 1.93475 0.00191 0.01058 -0.00462 0.00671 1.94145 A8 2.07415 0.00389 -0.00043 0.00121 0.00308 2.07724 A9 2.00627 -0.00317 -0.01307 0.00134 -0.01094 1.99532 A10 1.70035 -0.00525 0.03497 -0.03737 -0.00209 1.69826 A11 1.75286 0.00277 0.00550 0.01694 0.02129 1.77415 A12 1.94146 -0.00036 -0.02984 0.01739 -0.01156 1.92990 A13 1.95435 0.00213 0.00280 0.00120 0.00407 1.95842 A14 1.92877 0.00139 -0.00094 0.00521 0.00429 1.93306 A15 1.77339 -0.00030 0.01890 -0.01535 0.00369 1.77707 A16 1.94539 -0.00149 -0.00713 0.00400 -0.00315 1.94224 A17 1.92157 -0.00096 -0.00516 0.00083 -0.00410 1.91747 A18 1.93371 -0.00066 -0.00708 0.00260 -0.00441 1.92930 A19 2.18721 0.00337 0.00488 0.00055 0.00537 2.19258 A20 2.02984 -0.00062 -0.00394 0.00510 0.00110 2.03094 A21 2.06229 -0.00263 -0.00001 -0.00422 -0.00429 2.05800 A22 2.00203 -0.00013 0.00169 -0.00960 -0.00758 1.99445 A23 1.84961 -0.00204 0.01188 -0.01883 -0.00694 1.84266 A24 1.96232 0.00006 -0.01580 0.01996 0.00434 1.96666 A25 1.90477 -0.00126 0.00912 -0.01833 -0.00904 1.89574 A26 1.97870 -0.00073 -0.00968 0.00494 -0.00435 1.97435 A27 1.74199 0.00452 0.00522 0.02202 0.02705 1.76904 D1 -1.16270 -0.00200 0.03452 -0.03618 -0.00153 -1.16423 D2 -3.10990 0.00098 -0.02087 0.01517 -0.00577 -3.11567 D3 0.80973 0.00082 0.04019 -0.01707 0.02307 0.83280 D4 0.92227 -0.00187 0.03246 -0.03339 -0.00081 0.92145 D5 -1.02494 0.00112 -0.02294 0.01796 -0.00505 -1.02999 D6 2.89470 0.00095 0.03813 -0.01429 0.02378 2.91848 D7 3.04123 -0.00171 0.03410 -0.03516 -0.00094 3.04029 D8 1.09403 0.00127 -0.02130 0.01619 -0.00518 1.08885 D9 -1.26952 0.00111 0.03977 -0.01606 0.02365 -1.24587 D10 3.06587 -0.00146 -0.00243 0.00779 0.00585 3.07172 D11 -1.03730 -0.00079 -0.01039 0.01782 0.00801 -1.02929 D12 1.01576 -0.00111 -0.00877 0.01491 0.00674 1.02250 D13 -1.03980 0.00092 0.02497 -0.01348 0.01109 -1.02871 D14 1.14021 0.00159 0.01701 -0.00345 0.01325 1.15346 D15 -3.08992 0.00126 0.01864 -0.00636 0.01199 -3.07793 D16 0.93752 -0.00020 0.00475 -0.00122 0.00324 0.94075 D17 3.11753 0.00047 -0.00321 0.00881 0.00540 3.12293 D18 -1.11260 0.00015 -0.00158 0.00590 0.00413 -1.10847 D19 0.43991 -0.00139 -0.05537 -0.02898 -0.08421 0.35570 D20 -2.79797 -0.00011 -0.04034 -0.01135 -0.05146 -2.84944 D21 -1.63330 -0.00181 -0.09537 0.00230 -0.09239 -1.72570 D22 1.41200 -0.00053 -0.08034 0.01993 -0.05964 1.35236 D23 2.82999 -0.00248 -0.10703 -0.00413 -0.11211 2.71788 D24 -0.40789 -0.00120 -0.09200 0.01350 -0.07936 -0.48726 D25 2.76034 0.00104 0.08134 -0.11480 -0.03358 2.72677 D26 -1.42029 -0.00205 0.10293 -0.15680 -0.05407 -1.47436 D27 0.46558 0.00217 0.10793 -0.13235 -0.02425 0.44133 D28 -0.28333 -0.00036 0.06616 -0.13320 -0.06706 -0.35039 D29 1.81922 -0.00346 0.08775 -0.17520 -0.08756 1.73167 D30 -2.57809 0.00076 0.09275 -0.15075 -0.05774 -2.63583 Item Value Threshold Converged? Maximum Force 0.006026 0.000450 NO RMS Force 0.001877 0.000300 NO Maximum Displacement 0.192604 0.001800 NO RMS Displacement 0.056242 0.001200 NO Predicted change in Energy=-8.094433D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020931 0.179357 -0.102278 2 6 0 -0.126792 0.038396 1.402018 3 6 0 1.342213 -0.280005 2.076401 4 1 0 1.297031 -0.315343 3.161830 5 1 0 1.762637 -1.195554 1.669125 6 1 0 1.925349 0.582736 1.758291 7 6 0 -0.821517 -1.081415 1.944124 8 6 0 -1.093427 -2.321123 1.249831 9 1 0 -1.253485 -3.172697 1.903396 10 1 0 -2.022173 -2.140265 0.669592 11 1 0 -0.372886 -2.523409 0.446961 12 1 0 -1.118759 -1.006517 2.989178 13 1 0 -0.413420 0.955661 1.920677 14 1 0 0.558826 1.067326 -0.353664 15 1 0 0.475929 -0.674883 -0.566832 16 1 0 -1.007716 0.288495 -0.558268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514590 0.000000 3 C 2.610712 1.647466 0.000000 4 H 3.554737 2.291144 1.086943 0.000000 5 H 2.865199 2.272426 1.086674 1.794360 0.000000 6 H 2.722580 2.152793 1.088836 1.780800 1.787943 7 C 2.533425 1.424956 2.311165 2.560844 2.601251 8 C 3.038231 2.554383 3.283553 3.659670 3.098357 9 H 4.096118 3.439758 3.890404 4.031533 3.613996 10 H 3.159335 2.979175 4.093748 4.534171 4.026951 11 H 2.780374 2.745094 3.260292 3.877460 2.795952 12 H 3.488356 2.143577 2.723484 2.518645 3.175015 13 H 2.202054 1.092034 2.152525 2.466080 3.070216 14 H 1.089863 2.147368 2.886903 3.849080 3.265189 15 H 1.091974 2.179085 2.809459 3.834892 2.631772 16 H 1.092512 2.163630 3.575869 4.417647 3.852082 6 7 8 9 10 6 H 0.000000 7 C 3.217018 0.000000 8 C 4.219471 1.446670 0.000000 9 H 4.922328 2.135818 1.085331 0.000000 10 H 4.917615 2.046258 1.109935 1.782995 0.000000 11 H 4.080393 2.126527 1.097589 1.821601 1.707780 12 H 3.647931 1.089083 2.180403 2.426811 2.735329 13 H 2.373875 2.077684 3.413174 4.212998 3.706489 14 H 2.561751 3.435442 4.096672 5.133866 4.242316 15 H 3.014735 2.855440 2.910885 3.915606 3.149064 16 H 3.749119 2.858896 3.175952 4.254414 2.904417 11 12 13 14 15 11 H 0.000000 12 H 3.052894 0.000000 13 H 3.778547 2.342934 0.000000 14 H 3.795058 4.276647 2.475956 0.000000 15 H 2.272733 3.911294 3.104403 1.757158 0.000000 16 H 3.052917 3.778063 2.635046 1.761390 1.769004 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842713 1.407586 0.093083 2 6 0 -0.549597 0.051179 -0.513733 3 6 0 -1.189242 -1.161848 0.399265 4 1 0 -1.048509 -2.137985 -0.057676 5 1 0 -0.787297 -1.137173 1.408567 6 1 0 -2.247133 -0.904133 0.402928 7 6 0 0.793984 -0.423204 -0.529552 8 6 0 1.863297 0.045690 0.324592 9 1 0 2.669158 -0.667979 0.463185 10 1 0 2.271342 0.947970 -0.176754 11 1 0 1.496284 0.469950 1.267993 12 1 0 1.007741 -1.247917 -1.207975 13 1 0 -1.029440 -0.122878 -1.479131 14 1 0 -1.912572 1.611263 0.051617 15 1 0 -0.540963 1.469319 1.140720 16 1 0 -0.332985 2.203148 -0.455404 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2569983 4.0430478 3.0125485 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 185.8791485881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.98D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/611563/Gau-11383.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999813 0.008746 0.002431 0.017092 Ang= 2.22 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -196.907254907 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0050 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 0.000533160 0.001137564 -0.004451449 2 6 0.002851026 0.000986600 0.002967026 3 6 -0.007117033 -0.002453671 -0.000560593 4 1 0.001212994 -0.000012390 0.000494355 5 1 0.000804677 -0.000033000 0.000080175 6 1 0.000466862 0.000431026 -0.000127903 7 6 0.004394778 -0.000016508 0.001007780 8 6 0.003144075 -0.000149504 -0.007203747 9 1 -0.001318520 -0.001199891 0.000386816 10 1 -0.002464926 0.000418600 0.003675269 11 1 -0.000057990 -0.000634488 0.003574126 12 1 -0.000977555 -0.000361993 0.000449568 13 1 -0.001684961 0.001192781 -0.001610060 14 1 0.000015415 0.000136523 0.000423019 15 1 -0.000120611 0.000292494 0.000258187 16 1 0.000318608 0.000265856 0.000637429 ------------------------------------------------------------------- Cartesian Forces: Max 0.007203747 RMS 0.002172561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004411040 RMS 0.001436049 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.13D-03 DEPred=-8.09D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 1.0091D+00 7.6668D-01 Trust test= 1.40D+00 RLast= 2.56D-01 DXMaxT set to 7.67D-01 ITU= 1 0 1 1 0 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00110 0.00237 0.00238 0.00953 0.02149 Eigenvalues --- 0.02241 0.03555 0.05242 0.05359 0.05526 Eigenvalues --- 0.05818 0.05926 0.06457 0.07153 0.13324 Eigenvalues --- 0.14703 0.15449 0.15984 0.16000 0.16029 Eigenvalues --- 0.16071 0.16096 0.16196 0.16420 0.16830 Eigenvalues --- 0.17469 0.21904 0.25263 0.28773 0.30562 Eigenvalues --- 0.34057 0.34532 0.34728 0.34806 0.34813 Eigenvalues --- 0.34813 0.34813 0.34814 0.34836 0.34892 Eigenvalues --- 0.34929 0.38326 RFO step: Lambda=-1.64319835D-03 EMin= 1.09618709D-03 Quartic linear search produced a step of 1.06596. Iteration 1 RMS(Cart)= 0.09314598 RMS(Int)= 0.01749620 Iteration 2 RMS(Cart)= 0.01988834 RMS(Int)= 0.00091023 Iteration 3 RMS(Cart)= 0.00066537 RMS(Int)= 0.00061658 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00061658 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86216 0.00333 0.00938 0.00514 0.01452 2.87668 R2 2.05954 0.00002 0.00002 0.00008 0.00010 2.05964 R3 2.06353 -0.00040 -0.00112 -0.00179 -0.00291 2.06063 R4 2.06455 -0.00053 -0.00082 -0.00107 -0.00189 2.06266 R5 3.11326 -0.00378 -0.00739 0.01928 0.01189 3.12515 R6 2.69278 0.00092 -0.00295 -0.00915 -0.01210 2.68068 R7 2.06365 0.00068 0.00097 -0.00620 -0.00523 2.05841 R8 2.05403 0.00044 0.00119 -0.00017 0.00102 2.05504 R9 2.05352 0.00031 -0.00007 -0.00050 -0.00057 2.05295 R10 2.05760 0.00063 0.00099 0.00191 0.00290 2.06050 R11 2.73381 0.00127 0.00366 0.00548 0.00914 2.74295 R12 2.05807 0.00067 0.00103 0.00038 0.00142 2.05948 R13 2.05098 0.00137 0.00251 0.00585 0.00836 2.05934 R14 2.09747 0.00021 -0.00108 0.00445 0.00336 2.10084 R15 2.07414 -0.00253 -0.00470 -0.01516 -0.01986 2.05429 A1 1.91995 -0.00059 -0.00279 -0.00517 -0.00798 1.91196 A2 1.96225 0.00015 -0.00403 0.00373 -0.00031 1.96194 A3 1.93982 -0.00050 0.00015 -0.00763 -0.00751 1.93232 A4 1.87255 0.00027 0.00419 0.00412 0.00831 1.88087 A5 1.87844 0.00034 0.00087 0.00220 0.00302 1.88146 A6 1.88763 0.00037 0.00202 0.00321 0.00523 1.89286 A7 1.94145 0.00160 0.00715 -0.00452 0.00254 1.94400 A8 2.07724 0.00312 0.00329 0.01702 0.01920 2.09643 A9 1.99532 -0.00241 -0.01166 -0.00190 -0.01435 1.98097 A10 1.69826 -0.00441 -0.00223 -0.07626 -0.07809 1.62017 A11 1.77415 0.00171 0.02270 0.02136 0.04446 1.81862 A12 1.92990 0.00009 -0.01232 0.03211 0.02059 1.95049 A13 1.95842 0.00168 0.00434 0.00907 0.01329 1.97171 A14 1.93306 0.00068 0.00457 0.00706 0.01150 1.94456 A15 1.77707 -0.00022 0.00393 -0.02450 -0.02052 1.75655 A16 1.94224 -0.00097 -0.00335 0.00597 0.00236 1.94460 A17 1.91747 -0.00066 -0.00437 -0.00026 -0.00457 1.91290 A18 1.92930 -0.00047 -0.00470 0.00020 -0.00445 1.92485 A19 2.19258 0.00289 0.00573 0.01083 0.01613 2.20871 A20 2.03094 -0.00075 0.00118 0.00305 0.00381 2.03475 A21 2.05800 -0.00211 -0.00457 -0.01346 -0.01846 2.03954 A22 1.99445 0.00032 -0.00808 -0.01381 -0.02315 1.97129 A23 1.84266 -0.00267 -0.00740 -0.04822 -0.05704 1.78562 A24 1.96666 0.00055 0.00463 0.04152 0.04608 2.01274 A25 1.89574 -0.00106 -0.00963 -0.04565 -0.05846 1.83727 A26 1.97435 -0.00058 -0.00463 0.01044 0.00562 1.97998 A27 1.76904 0.00354 0.02883 0.05347 0.08247 1.85150 D1 -1.16423 -0.00149 -0.00163 -0.04115 -0.04280 -1.20702 D2 -3.11567 0.00109 -0.00615 0.05131 0.04529 -3.07038 D3 0.83280 0.00023 0.02459 -0.01835 0.00617 0.83897 D4 0.92145 -0.00144 -0.00087 -0.03703 -0.03793 0.88352 D5 -1.02999 0.00114 -0.00539 0.05543 0.05016 -0.97983 D6 2.91848 0.00027 0.02535 -0.01423 0.01104 2.92952 D7 3.04029 -0.00121 -0.00100 -0.03574 -0.03679 3.00350 D8 1.08885 0.00136 -0.00552 0.05672 0.05130 1.14015 D9 -1.24587 0.00050 0.02521 -0.01294 0.01218 -1.23369 D10 3.07172 -0.00116 0.00624 -0.00718 -0.00118 3.07054 D11 -1.02929 -0.00066 0.00854 0.01285 0.02131 -1.00798 D12 1.02250 -0.00102 0.00719 0.00300 0.01003 1.03254 D13 -1.02871 0.00064 0.01183 -0.03252 -0.02013 -1.04883 D14 1.15346 0.00114 0.01413 -0.01249 0.00236 1.15583 D15 -3.07793 0.00078 0.01278 -0.02234 -0.00891 -3.08684 D16 0.94075 -0.00011 0.00345 -0.01529 -0.01242 0.92834 D17 3.12293 0.00040 0.00575 0.00474 0.01007 3.13300 D18 -1.10847 0.00003 0.00440 -0.00512 -0.00120 -1.10967 D19 0.35570 -0.00038 -0.08977 0.01966 -0.07040 0.28530 D20 -2.84944 0.00010 -0.05486 0.02723 -0.02760 -2.87704 D21 -1.72570 -0.00066 -0.09849 0.07140 -0.02732 -1.75302 D22 1.35236 -0.00018 -0.06358 0.07897 0.01547 1.36782 D23 2.71788 -0.00067 -0.11951 0.07283 -0.04662 2.67126 D24 -0.48726 -0.00020 -0.08460 0.08040 -0.00383 -0.49108 D25 2.72677 0.00103 -0.03579 -0.11467 -0.15192 2.57485 D26 -1.47436 -0.00190 -0.05763 -0.21155 -0.26790 -1.74226 D27 0.44133 0.00103 -0.02585 -0.15659 -0.18272 0.25861 D28 -0.35039 0.00049 -0.07149 -0.12291 -0.19555 -0.54595 D29 1.73167 -0.00244 -0.09333 -0.21979 -0.31153 1.42013 D30 -2.63583 0.00050 -0.06155 -0.16483 -0.22635 -2.86219 Item Value Threshold Converged? Maximum Force 0.004411 0.000450 NO RMS Force 0.001436 0.000300 NO Maximum Displacement 0.529658 0.001800 NO RMS Displacement 0.107149 0.001200 NO Predicted change in Energy=-1.301564D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020669 0.202745 -0.133770 2 6 0 -0.138970 0.064183 1.373755 3 6 0 1.298290 -0.311868 2.100245 4 1 0 1.228936 -0.347867 3.184916 5 1 0 1.717299 -1.230291 1.698830 6 1 0 1.905116 0.543078 1.800682 7 6 0 -0.792119 -1.070892 1.919000 8 6 0 -1.065949 -2.321863 1.235655 9 1 0 -1.038126 -3.184419 1.901077 10 1 0 -2.134138 -2.206922 0.949875 11 1 0 -0.520580 -2.473777 0.307623 12 1 0 -1.102613 -1.001021 2.961327 13 1 0 -0.453173 0.984891 1.863728 14 1 0 0.605914 1.094424 -0.358079 15 1 0 0.532465 -0.651582 -0.577891 16 1 0 -0.952141 0.311942 -0.616592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522274 0.000000 3 C 2.624494 1.653759 0.000000 4 H 3.574460 2.306785 1.087482 0.000000 5 H 2.879335 2.286279 1.086372 1.796002 0.000000 6 H 2.721961 2.142404 1.090371 1.779636 1.786194 7 C 2.548852 1.418553 2.231318 2.491982 2.524097 8 C 3.070783 2.563509 3.221369 3.600386 3.025315 9 H 4.090787 3.411740 3.708107 3.851473 3.384064 10 H 3.409396 3.052587 4.086091 4.445421 4.043305 11 H 2.766144 2.779119 3.345987 3.982351 2.913729 12 H 3.505773 2.140947 2.642107 2.431609 3.098124 13 H 2.196879 1.089266 2.192065 2.520173 3.105668 14 H 1.089916 2.148371 2.915545 3.875716 3.297021 15 H 1.090437 2.184506 2.806119 3.838754 2.631006 16 H 1.091513 2.164281 3.582567 4.432145 3.855590 6 7 8 9 10 6 H 0.000000 7 C 3.145469 0.000000 8 C 4.165857 1.451506 0.000000 9 H 4.750473 2.127872 1.089755 0.000000 10 H 4.960035 2.007681 1.111715 1.749723 0.000000 11 H 4.149053 2.153684 1.087082 1.819880 1.757063 12 H 3.574601 1.089832 2.173457 2.428069 2.562066 13 H 2.400146 2.084271 3.421198 4.210311 3.721350 14 H 2.579177 3.439212 4.123848 5.110299 4.485255 15 H 2.994828 2.857413 2.938318 3.876507 3.444405 16 H 3.749741 2.892588 3.221909 4.309361 3.193056 11 12 13 14 15 11 H 0.000000 12 H 3.090294 0.000000 13 H 3.793203 2.360158 0.000000 14 H 3.800553 4.281169 2.463755 0.000000 15 H 2.283295 3.914288 3.100165 1.761320 0.000000 16 H 2.966589 3.814186 2.617979 1.762568 1.770291 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962217 1.366356 0.115093 2 6 0 -0.567258 0.042827 -0.524901 3 6 0 -1.053641 -1.241397 0.396575 4 1 0 -0.847073 -2.201416 -0.070661 5 1 0 -0.637882 -1.190418 1.398946 6 1 0 -2.130486 -1.072542 0.424921 7 6 0 0.788351 -0.374977 -0.517295 8 6 0 1.850289 0.150968 0.320883 9 1 0 2.593710 -0.600360 0.586209 10 1 0 2.372792 0.849057 -0.368735 11 1 0 1.521803 0.751497 1.165399 12 1 0 1.052951 -1.184665 -1.197093 13 1 0 -1.037325 -0.129239 -1.492337 14 1 0 -2.045327 1.481499 0.075956 15 1 0 -0.658446 1.429675 1.160447 16 1 0 -0.517862 2.204245 -0.425179 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1912594 4.0932141 3.0248905 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.0222174551 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 2.05D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/611563/Gau-11383.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999487 0.000096 -0.004996 -0.031641 Ang= 3.67 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -196.908747055 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0051 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 0.000160777 0.000680664 0.001063758 2 6 0.002662403 -0.000269308 -0.002883783 3 6 -0.005335894 0.000168404 -0.000173906 4 1 0.001047105 0.000253381 0.000043991 5 1 0.000773525 -0.000052099 -0.000241867 6 1 0.000579968 -0.000066812 -0.000010142 7 6 -0.000519558 -0.001176645 -0.000947548 8 6 -0.000601968 0.000678874 0.001398006 9 1 0.000221993 -0.001173514 -0.000349510 10 1 -0.000361276 -0.000328647 0.000953711 11 1 0.000978583 -0.000036255 0.000116034 12 1 -0.000510471 -0.000085656 -0.000266521 13 1 0.000795803 0.001247876 0.001269035 14 1 0.000016300 -0.000111952 -0.000070335 15 1 0.000123880 0.000004316 -0.000163107 16 1 -0.000031168 0.000267374 0.000262184 ------------------------------------------------------------------- Cartesian Forces: Max 0.005335894 RMS 0.001128523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002787557 RMS 0.000765528 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -1.49D-03 DEPred=-1.30D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.04D-01 DXNew= 1.2894D+00 1.8126D+00 Trust test= 1.15D+00 RLast= 6.04D-01 DXMaxT set to 1.29D+00 ITU= 1 1 0 1 1 0 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00105 0.00235 0.00237 0.00977 0.02146 Eigenvalues --- 0.02426 0.03659 0.04959 0.05245 0.05394 Eigenvalues --- 0.05623 0.06192 0.06525 0.07219 0.13197 Eigenvalues --- 0.13841 0.14935 0.15826 0.15999 0.16004 Eigenvalues --- 0.16059 0.16093 0.16186 0.16413 0.16714 Eigenvalues --- 0.17319 0.21321 0.24772 0.29578 0.30559 Eigenvalues --- 0.34149 0.34519 0.34742 0.34806 0.34813 Eigenvalues --- 0.34813 0.34813 0.34828 0.34850 0.34925 Eigenvalues --- 0.34952 0.38003 RFO step: Lambda=-5.14630792D-04 EMin= 1.05001690D-03 Quartic linear search produced a step of 0.17528. Iteration 1 RMS(Cart)= 0.06506490 RMS(Int)= 0.00322062 Iteration 2 RMS(Cart)= 0.00345013 RMS(Int)= 0.00014018 Iteration 3 RMS(Cart)= 0.00000694 RMS(Int)= 0.00014008 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87668 -0.00098 0.00255 -0.00274 -0.00019 2.87649 R2 2.05964 -0.00007 0.00002 -0.00010 -0.00009 2.05956 R3 2.06063 0.00012 -0.00051 0.00008 -0.00043 2.06020 R4 2.06266 -0.00006 -0.00033 -0.00025 -0.00058 2.06209 R5 3.12515 -0.00279 0.00208 -0.00259 -0.00051 3.12465 R6 2.68068 0.00241 -0.00212 0.00177 -0.00035 2.68033 R7 2.05841 0.00140 -0.00092 0.00243 0.00151 2.05993 R8 2.05504 -0.00003 0.00018 -0.00005 0.00013 2.05517 R9 2.05295 0.00043 -0.00010 0.00080 0.00070 2.05365 R10 2.06050 0.00027 0.00051 0.00110 0.00160 2.06211 R11 2.74295 -0.00030 0.00160 -0.00097 0.00063 2.74358 R12 2.05948 -0.00011 0.00025 -0.00031 -0.00006 2.05942 R13 2.05934 0.00072 0.00147 0.00287 0.00433 2.06367 R14 2.10084 0.00007 0.00059 0.00092 0.00151 2.10235 R15 2.05429 0.00040 -0.00348 -0.00090 -0.00438 2.04991 A1 1.91196 0.00010 -0.00140 -0.00045 -0.00186 1.91010 A2 1.96194 0.00028 -0.00005 0.00233 0.00228 1.96422 A3 1.93232 -0.00038 -0.00132 -0.00475 -0.00607 1.92624 A4 1.88087 -0.00017 0.00146 0.00111 0.00257 1.88344 A5 1.88146 0.00002 0.00053 0.00009 0.00060 1.88205 A6 1.89286 0.00015 0.00092 0.00175 0.00267 1.89553 A7 1.94400 0.00070 0.00045 0.00203 0.00259 1.94659 A8 2.09643 0.00119 0.00336 0.01170 0.01465 2.11108 A9 1.98097 -0.00049 -0.00252 0.00042 -0.00237 1.97860 A10 1.62017 -0.00140 -0.01369 -0.02261 -0.03613 1.58405 A11 1.81862 -0.00028 0.00779 -0.00465 0.00327 1.82188 A12 1.95049 -0.00001 0.00361 0.00614 0.00974 1.96022 A13 1.97171 0.00135 0.00233 0.01163 0.01385 1.98556 A14 1.94456 0.00033 0.00202 0.00564 0.00753 1.95209 A15 1.75655 0.00031 -0.00360 -0.00587 -0.00942 1.74713 A16 1.94460 -0.00060 0.00041 0.00086 0.00106 1.94566 A17 1.91290 -0.00073 -0.00080 -0.00647 -0.00720 1.90570 A18 1.92485 -0.00065 -0.00078 -0.00717 -0.00792 1.91693 A19 2.20871 0.00211 0.00283 0.01032 0.01310 2.22182 A20 2.03475 -0.00077 0.00067 -0.00219 -0.00157 2.03319 A21 2.03954 -0.00134 -0.00323 -0.00827 -0.01155 2.02799 A22 1.97129 0.00129 -0.00406 0.00183 -0.00245 1.96884 A23 1.78562 -0.00002 -0.01000 0.00014 -0.01015 1.77547 A24 2.01274 -0.00094 0.00808 -0.00279 0.00526 2.01800 A25 1.83727 -0.00052 -0.01025 -0.00923 -0.02010 1.81717 A26 1.97998 -0.00063 0.00099 -0.00685 -0.00589 1.97408 A27 1.85150 0.00091 0.01446 0.01861 0.03305 1.88456 D1 -1.20702 -0.00014 -0.00750 0.01354 0.00601 -1.20102 D2 -3.07038 0.00047 0.00794 0.03454 0.04251 -3.02786 D3 0.83897 -0.00034 0.00108 0.00929 0.01039 0.84936 D4 0.88352 -0.00011 -0.00665 0.01614 0.00945 0.89297 D5 -0.97983 0.00050 0.00879 0.03713 0.04595 -0.93388 D6 2.92952 -0.00031 0.00194 0.01188 0.01383 2.94335 D7 3.00350 0.00001 -0.00645 0.01662 0.01012 3.01362 D8 1.14015 0.00062 0.00899 0.03761 0.04662 1.18677 D9 -1.23369 -0.00019 0.00213 0.01236 0.01450 -1.21919 D10 3.07054 -0.00066 -0.00021 -0.01038 -0.01076 3.05979 D11 -1.00798 -0.00012 0.00374 0.00465 0.00835 -0.99963 D12 1.03254 -0.00057 0.00176 -0.00443 -0.00276 1.02978 D13 -1.04883 0.00019 -0.00353 -0.00804 -0.01149 -1.06033 D14 1.15583 0.00073 0.00041 0.00699 0.00761 1.16344 D15 -3.08684 0.00028 -0.00156 -0.00209 -0.00350 -3.09034 D16 0.92834 -0.00028 -0.00218 -0.00909 -0.01139 0.91695 D17 3.13300 0.00026 0.00177 0.00594 0.00772 3.14071 D18 -1.10967 -0.00019 -0.00021 -0.00314 -0.00339 -1.11306 D19 0.28530 0.00053 -0.01234 0.04426 0.03176 0.31706 D20 -2.87704 0.00016 -0.00484 0.03572 0.03076 -2.84628 D21 -1.75302 0.00021 -0.00479 0.05300 0.04819 -1.70483 D22 1.36782 -0.00016 0.00271 0.04446 0.04719 1.41501 D23 2.67126 0.00112 -0.00817 0.06677 0.05872 2.72998 D24 -0.49108 0.00075 -0.00067 0.05823 0.05772 -0.43336 D25 2.57485 -0.00059 -0.02663 -0.11144 -0.13835 2.43650 D26 -1.74226 -0.00067 -0.04696 -0.12133 -0.16804 -1.91030 D27 0.25861 -0.00003 -0.03203 -0.10024 -0.13229 0.12632 D28 -0.54595 -0.00022 -0.03428 -0.10294 -0.13746 -0.68340 D29 1.42013 -0.00031 -0.05461 -0.11283 -0.16715 1.25298 D30 -2.86219 0.00034 -0.03968 -0.09174 -0.13140 -2.99359 Item Value Threshold Converged? Maximum Force 0.002788 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.282145 0.001800 NO RMS Displacement 0.065314 0.001200 NO Predicted change in Energy=-3.816241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037147 0.232094 -0.149913 2 6 0 -0.149652 0.082783 1.353358 3 6 0 1.261794 -0.345404 2.100693 4 1 0 1.189417 -0.383591 3.185161 5 1 0 1.669734 -1.267978 1.696397 6 1 0 1.893807 0.496294 1.812830 7 6 0 -0.804207 -1.051484 1.898119 8 6 0 -1.041166 -2.327482 1.247334 9 1 0 -0.888822 -3.178002 1.915150 10 1 0 -2.142130 -2.299977 1.089831 11 1 0 -0.567646 -2.455728 0.279838 12 1 0 -1.152748 -0.964127 2.926978 13 1 0 -0.446993 1.008541 1.846113 14 1 0 0.658275 1.104220 -0.353415 15 1 0 0.520199 -0.635827 -0.599285 16 1 0 -0.926127 0.386431 -0.638808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522173 0.000000 3 C 2.626498 1.653491 0.000000 4 H 3.581831 2.316487 1.087550 0.000000 5 H 2.885206 2.291810 1.086744 1.797015 0.000000 6 H 2.714654 2.134907 1.091220 1.775853 1.782251 7 C 2.559274 1.418368 2.192702 2.465176 2.491575 8 C 3.109098 2.572045 3.156022 3.536861 2.945027 9 H 4.092756 3.390383 3.561345 3.706850 3.200352 10 H 3.563369 3.117204 4.053257 4.377459 3.995404 11 H 2.788341 2.787687 3.334041 3.977678 2.902285 12 H 3.509139 2.139744 2.625943 2.426812 3.094036 13 H 2.195765 1.090068 2.194978 2.531584 3.112151 14 H 1.089870 2.146894 2.913467 3.875205 3.294252 15 H 1.090211 2.185844 2.814994 3.851429 2.644088 16 H 1.091209 2.159593 3.581543 4.437477 3.863774 6 7 8 9 10 6 H 0.000000 7 C 3.111618 0.000000 8 C 4.111880 1.451841 0.000000 9 H 4.610199 2.128269 1.092048 0.000000 10 H 4.962927 2.000526 1.112514 1.738638 0.000000 11 H 4.138025 2.155620 1.084766 1.816337 1.777456 12 H 3.557478 1.089799 2.166193 2.448406 2.477596 13 H 2.396424 2.091412 3.441021 4.210358 3.793644 14 H 2.566852 3.443155 4.150551 5.086975 4.638295 15 H 2.997799 2.857246 2.951197 3.843225 3.565180 16 H 3.738266 2.918641 3.306976 4.385120 3.418135 11 12 13 14 15 11 H 0.000000 12 H 3.094280 0.000000 13 H 3.803805 2.357494 0.000000 14 H 3.818000 4.280052 2.463472 0.000000 15 H 2.295279 3.916768 3.101513 1.762748 0.000000 16 H 3.008369 3.819712 2.606037 1.762669 1.771562 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083875 1.302388 0.132486 2 6 0 -0.583676 0.025592 -0.528274 3 6 0 -0.914026 -1.305379 0.395532 4 1 0 -0.644479 -2.246094 -0.078986 5 1 0 -0.484172 -1.223995 1.390326 6 1 0 -2.001169 -1.232171 0.454873 7 6 0 0.796974 -0.299229 -0.536179 8 6 0 1.833829 0.245220 0.321931 9 1 0 2.547857 -0.510912 0.655093 10 1 0 2.413932 0.869958 -0.392821 11 1 0 1.488760 0.887943 1.124770 12 1 0 1.114292 -1.055836 -1.253478 13 1 0 -1.063326 -0.182745 -1.484716 14 1 0 -2.173728 1.308381 0.131528 15 1 0 -0.748940 1.397191 1.165633 16 1 0 -0.744382 2.176729 -0.425195 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1870945 4.0987948 3.0446101 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.1797553191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 2.14D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/611563/Gau-11383.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999376 -0.004269 -0.004386 -0.034774 Ang= -4.05 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -196.909114951 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0051 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 0.000215915 0.000005055 0.001754624 2 6 0.000799848 0.000336901 -0.002570924 3 6 -0.002298248 0.000020696 -0.000018946 4 1 0.000435953 0.000132593 0.000008474 5 1 0.000386885 0.000033571 -0.000153937 6 1 0.000219323 0.000074639 0.000083156 7 6 -0.000157130 -0.000101667 0.000212076 8 6 -0.002953106 0.001360030 0.001151227 9 1 0.000363574 -0.000462911 0.000125480 10 1 0.001055422 -0.001100370 -0.000360509 11 1 0.000845441 -0.000251278 -0.000658234 12 1 0.000514244 -0.000116710 0.000045679 13 1 0.000564535 0.000058886 0.000702594 14 1 0.000054603 -0.000113744 -0.000185454 15 1 0.000034743 0.000004222 -0.000212510 16 1 -0.000082002 0.000120086 0.000077203 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953106 RMS 0.000834634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002028428 RMS 0.000469788 Search for a local minimum. Step number 13 out of a maximum of 82 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 12 13 DE= -3.68D-04 DEPred=-3.82D-04 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 2.1685D+00 1.1768D+00 Trust test= 9.64D-01 RLast= 3.92D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 0 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00195 0.00224 0.00248 0.00888 0.02064 Eigenvalues --- 0.02317 0.03670 0.04064 0.05125 0.05367 Eigenvalues --- 0.05659 0.06367 0.06550 0.07038 0.12555 Eigenvalues --- 0.13538 0.14867 0.15404 0.15998 0.16007 Eigenvalues --- 0.16069 0.16157 0.16305 0.16475 0.16680 Eigenvalues --- 0.17463 0.20835 0.24501 0.28872 0.30782 Eigenvalues --- 0.34144 0.34519 0.34699 0.34790 0.34812 Eigenvalues --- 0.34813 0.34813 0.34817 0.34859 0.34929 Eigenvalues --- 0.35119 0.37503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 RFO step: Lambda=-2.35727401D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.99358 0.00642 Iteration 1 RMS(Cart)= 0.02998337 RMS(Int)= 0.00052258 Iteration 2 RMS(Cart)= 0.00055140 RMS(Int)= 0.00003883 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00003883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87649 -0.00139 0.00000 -0.00460 -0.00460 2.87189 R2 2.05956 -0.00003 0.00000 -0.00013 -0.00013 2.05942 R3 2.06020 0.00010 0.00000 0.00039 0.00039 2.06059 R4 2.06209 0.00005 0.00000 -0.00017 -0.00017 2.06192 R5 3.12465 -0.00118 0.00000 -0.01501 -0.01501 3.10964 R6 2.68033 0.00089 0.00000 0.00463 0.00463 2.68495 R7 2.05993 0.00021 -0.00001 0.00398 0.00397 2.06390 R8 2.05517 -0.00003 -0.00000 0.00034 0.00034 2.05551 R9 2.05365 0.00017 -0.00000 0.00134 0.00133 2.05498 R10 2.06211 0.00016 -0.00001 0.00119 0.00118 2.06329 R11 2.74358 0.00039 -0.00000 0.00029 0.00029 2.74387 R12 2.05942 -0.00013 0.00000 -0.00003 -0.00003 2.05939 R13 2.06367 0.00049 -0.00003 0.00293 0.00290 2.06657 R14 2.10235 -0.00102 -0.00001 -0.00352 -0.00353 2.09882 R15 2.04991 0.00099 0.00003 0.00322 0.00325 2.05316 A1 1.91010 0.00025 0.00001 0.00061 0.00062 1.91072 A2 1.96422 0.00027 -0.00001 0.00250 0.00248 1.96670 A3 1.92624 -0.00024 0.00004 -0.00337 -0.00333 1.92292 A4 1.88344 -0.00024 -0.00002 -0.00052 -0.00054 1.88290 A5 1.88205 -0.00005 -0.00000 -0.00059 -0.00059 1.88146 A6 1.89553 -0.00001 -0.00002 0.00131 0.00129 1.89683 A7 1.94659 0.00028 -0.00002 0.00434 0.00434 1.95093 A8 2.11108 0.00044 -0.00009 0.01020 0.01010 2.12119 A9 1.97860 0.00005 0.00002 -0.00006 -0.00004 1.97856 A10 1.58405 -0.00052 0.00023 -0.00685 -0.00665 1.57739 A11 1.82188 -0.00033 -0.00002 -0.00837 -0.00841 1.81348 A12 1.96022 -0.00014 -0.00006 -0.00316 -0.00328 1.95694 A13 1.98556 0.00053 -0.00009 0.01080 0.01067 1.99623 A14 1.95209 0.00018 -0.00005 0.00397 0.00388 1.95597 A15 1.74713 0.00009 0.00006 0.00142 0.00148 1.74861 A16 1.94566 -0.00023 -0.00001 -0.00136 -0.00143 1.94422 A17 1.90570 -0.00033 0.00005 -0.00767 -0.00763 1.89808 A18 1.91693 -0.00026 0.00005 -0.00811 -0.00806 1.90887 A19 2.22182 0.00048 -0.00008 0.00795 0.00779 2.22960 A20 2.03319 -0.00031 0.00001 -0.00424 -0.00431 2.02888 A21 2.02799 -0.00017 0.00007 -0.00412 -0.00412 2.02387 A22 1.96884 -0.00012 0.00002 -0.00123 -0.00135 1.96749 A23 1.77547 0.00203 0.00007 0.02190 0.02196 1.79743 A24 2.01800 -0.00047 -0.00003 -0.01132 -0.01146 2.00655 A25 1.81717 -0.00049 0.00013 -0.00205 -0.00197 1.81520 A26 1.97408 -0.00027 0.00004 -0.01180 -0.01193 1.96215 A27 1.88456 -0.00046 -0.00021 0.01069 0.01050 1.89506 D1 -1.20102 0.00001 -0.00004 0.03258 0.03255 -1.16847 D2 -3.02786 0.00023 -0.00027 0.03256 0.03228 -2.99558 D3 0.84936 -0.00018 -0.00007 0.02485 0.02477 0.87414 D4 0.89297 0.00005 -0.00006 0.03396 0.03391 0.92688 D5 -0.93388 0.00027 -0.00030 0.03394 0.03364 -0.90024 D6 2.94335 -0.00014 -0.00009 0.02622 0.02613 2.96948 D7 3.01362 0.00006 -0.00007 0.03496 0.03490 3.04852 D8 1.18677 0.00027 -0.00030 0.03494 0.03463 1.22140 D9 -1.21919 -0.00013 -0.00009 0.02722 0.02712 -1.19206 D10 3.05979 -0.00022 0.00007 0.00383 0.00389 3.06368 D11 -0.99963 0.00008 -0.00005 0.01445 0.01442 -0.98521 D12 1.02978 -0.00010 0.00002 0.00747 0.00749 1.03727 D13 -1.06033 0.00010 0.00007 0.01307 0.01311 -1.04722 D14 1.16344 0.00040 -0.00005 0.02369 0.02364 1.18707 D15 -3.09034 0.00022 0.00002 0.01671 0.01671 -3.07363 D16 0.91695 -0.00023 0.00007 0.00678 0.00686 0.92381 D17 3.14071 0.00007 -0.00005 0.01741 0.01739 -3.12508 D18 -1.11306 -0.00011 0.00002 0.01043 0.01046 -1.10260 D19 0.31706 0.00020 -0.00020 0.03305 0.03284 0.34990 D20 -2.84628 -0.00019 -0.00020 0.00886 0.00866 -2.83762 D21 -1.70483 0.00007 -0.00031 0.02932 0.02902 -1.67581 D22 1.41501 -0.00032 -0.00030 0.00512 0.00484 1.41985 D23 2.72998 0.00067 -0.00038 0.04179 0.04141 2.77138 D24 -0.43336 0.00028 -0.00037 0.01760 0.01722 -0.41614 D25 2.43650 -0.00064 0.00089 -0.00788 -0.00695 2.42955 D26 -1.91030 -0.00017 0.00108 0.00089 0.00200 -1.90831 D27 0.12632 0.00036 0.00085 0.02246 0.02324 0.14956 D28 -0.68340 -0.00025 0.00088 0.01625 0.01718 -0.66622 D29 1.25298 0.00021 0.00107 0.02502 0.02612 1.27910 D30 -2.99359 0.00074 0.00084 0.04659 0.04736 -2.94622 Item Value Threshold Converged? Maximum Force 0.002028 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.118672 0.001800 NO RMS Displacement 0.030025 0.001200 NO Predicted change in Energy=-1.199868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035243 0.248906 -0.155134 2 6 0 -0.152567 0.086600 1.344196 3 6 0 1.245747 -0.355943 2.090324 4 1 0 1.178406 -0.409859 3.174629 5 1 0 1.660008 -1.270519 1.672612 6 1 0 1.884270 0.487409 1.819812 7 6 0 -0.814114 -1.045187 1.892040 8 6 0 -1.035877 -2.335422 1.264027 9 1 0 -0.887032 -3.171741 1.952749 10 1 0 -2.130085 -2.335527 1.073640 11 1 0 -0.520038 -2.480100 0.318814 12 1 0 -1.162882 -0.948754 2.919994 13 1 0 -0.436981 1.013023 1.847864 14 1 0 0.688973 1.098912 -0.349536 15 1 0 0.481788 -0.630266 -0.620610 16 1 0 -0.923978 0.449229 -0.635041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519739 0.000000 3 C 2.621688 1.645550 0.000000 4 H 3.581636 2.316990 1.087731 0.000000 5 H 2.879092 2.288025 1.087449 1.796867 0.000000 6 H 2.715916 2.129686 1.091847 1.771683 1.778277 7 C 2.566516 1.420817 2.181147 2.453327 2.494034 8 C 3.136888 2.579313 3.131600 3.501606 2.927244 9 H 4.122450 3.395079 3.535024 3.658828 3.190695 10 H 3.588568 3.138547 4.043345 4.366745 3.982187 11 H 2.824967 2.788260 3.281507 3.914881 2.836980 12 H 3.510884 2.139120 2.615583 2.415963 3.102935 13 H 2.195193 1.092169 2.182758 2.528710 3.105260 14 H 1.089800 2.145156 2.894739 3.864670 3.262850 15 H 1.090420 2.185582 2.829851 3.864932 2.656500 16 H 1.091121 2.154984 3.575420 4.435272 3.867788 6 7 8 9 10 6 H 0.000000 7 C 3.104085 0.000000 8 C 4.099333 1.451993 0.000000 9 H 4.592076 2.128670 1.093583 0.000000 10 H 4.963948 2.016565 1.110647 1.737029 0.000000 11 H 4.103632 2.149533 1.086485 1.811849 1.784072 12 H 3.543740 1.089784 2.163610 2.439945 2.503527 13 H 2.380181 2.092943 3.451323 4.210202 3.831293 14 H 2.551223 3.446896 4.168134 5.101253 4.665606 15 H 3.028500 2.857435 2.960189 3.867162 3.549687 16 H 3.730150 2.937940 3.372427 4.450781 3.482693 11 12 13 14 15 11 H 0.000000 12 H 3.086164 0.000000 13 H 3.814027 2.350524 0.000000 14 H 3.836369 4.279267 2.470569 0.000000 15 H 2.303922 3.916919 3.104497 1.762516 0.000000 16 H 3.107085 3.827494 2.592266 1.762161 1.772484 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139714 1.269032 0.138003 2 6 0 -0.590397 0.016234 -0.524081 3 6 0 -0.854118 -1.324577 0.392713 4 1 0 -0.545954 -2.256562 -0.075899 5 1 0 -0.435630 -1.225398 1.391501 6 1 0 -1.944122 -1.305794 0.453279 7 6 0 0.802692 -0.262128 -0.547281 8 6 0 1.832552 0.282695 0.319230 9 1 0 2.567439 -0.467105 0.625275 10 1 0 2.400229 0.954060 -0.359408 11 1 0 1.464381 0.868275 1.157082 12 1 0 1.134283 -1.001844 -1.275633 13 1 0 -1.072487 -0.217582 -1.475791 14 1 0 -2.227557 1.214137 0.173363 15 1 0 -0.777661 1.398655 1.158361 16 1 0 -0.869008 2.151617 -0.443638 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2216167 4.0788526 3.0460261 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.2259074370 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 2.16D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/611563/Gau-11383.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999863 -0.003101 -0.002161 -0.016101 Ang= -1.90 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -196.909188828 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0051 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 0.000119071 -0.000486454 0.000909967 2 6 -0.001424627 0.001102705 -0.000328203 3 6 0.001295523 -0.000914391 0.000110897 4 1 -0.000043542 -0.000006850 0.000037260 5 1 -0.000205757 0.000092241 0.000115357 6 1 -0.000125689 0.000234959 0.000189115 7 6 0.000495068 0.000750074 0.001650251 8 6 -0.000304358 -0.000271877 -0.000387539 9 1 0.000348304 0.000638023 0.000169310 10 1 0.000967127 -0.000207861 -0.000724221 11 1 -0.000916898 -0.000244149 -0.000689307 12 1 -0.000075848 0.000407803 -0.000128013 13 1 0.000012361 -0.001023652 -0.000569687 14 1 0.000074162 -0.000004628 -0.000117233 15 1 -0.000145229 0.000023115 -0.000138017 16 1 -0.000069666 -0.000089059 -0.000099937 ------------------------------------------------------------------- Cartesian Forces: Max 0.001650251 RMS 0.000578435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001388254 RMS 0.000438186 Search for a local minimum. Step number 14 out of a maximum of 82 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 12 13 14 DE= -7.39D-05 DEPred=-1.20D-04 R= 6.16D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 2.1685D+00 4.2673D-01 Trust test= 6.16D-01 RLast= 1.42D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 0 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00138 0.00234 0.00249 0.00882 0.01989 Eigenvalues --- 0.02452 0.03639 0.04781 0.05343 0.05528 Eigenvalues --- 0.05696 0.06195 0.06553 0.07264 0.12818 Eigenvalues --- 0.13953 0.14800 0.15319 0.15997 0.16024 Eigenvalues --- 0.16067 0.16213 0.16455 0.16673 0.17103 Eigenvalues --- 0.17371 0.22737 0.24730 0.28745 0.31258 Eigenvalues --- 0.34177 0.34510 0.34563 0.34800 0.34812 Eigenvalues --- 0.34813 0.34815 0.34826 0.34858 0.34930 Eigenvalues --- 0.35414 0.38854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 RFO step: Lambda=-1.32178654D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.96537 0.36891 -0.33428 Iteration 1 RMS(Cart)= 0.02118082 RMS(Int)= 0.00041036 Iteration 2 RMS(Cart)= 0.00043318 RMS(Int)= 0.00004289 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00004289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87189 -0.00061 0.00010 -0.00263 -0.00254 2.86935 R2 2.05942 0.00006 -0.00002 0.00013 0.00011 2.05953 R3 2.06059 -0.00002 -0.00016 0.00005 -0.00010 2.06049 R4 2.06192 0.00009 -0.00019 0.00044 0.00026 2.06218 R5 3.10964 0.00115 0.00035 0.00845 0.00880 3.11844 R6 2.68495 -0.00113 -0.00028 -0.00276 -0.00304 2.68192 R7 2.06390 -0.00113 0.00037 -0.00369 -0.00332 2.06057 R8 2.05551 0.00004 0.00003 -0.00023 -0.00020 2.05532 R9 2.05498 -0.00020 0.00019 -0.00077 -0.00059 2.05439 R10 2.06329 0.00006 0.00050 -0.00035 0.00015 2.06344 R11 2.74387 0.00077 0.00020 0.00208 0.00228 2.74615 R12 2.05939 -0.00006 -0.00002 -0.00036 -0.00038 2.05901 R13 2.06657 -0.00033 0.00135 -0.00144 -0.00010 2.06648 R14 2.09882 -0.00083 0.00063 -0.00177 -0.00114 2.09768 R15 2.05316 0.00020 -0.00158 0.00143 -0.00015 2.05301 A1 1.91072 0.00015 -0.00064 0.00227 0.00162 1.91234 A2 1.96670 0.00014 0.00068 0.00025 0.00093 1.96763 A3 1.92292 0.00000 -0.00192 0.00116 -0.00075 1.92216 A4 1.88290 -0.00011 0.00088 -0.00122 -0.00035 1.88255 A5 1.88146 -0.00003 0.00022 -0.00039 -0.00018 1.88128 A6 1.89683 -0.00017 0.00085 -0.00216 -0.00131 1.89552 A7 1.95093 -0.00000 0.00072 -0.00273 -0.00193 1.94900 A8 2.12119 -0.00026 0.00455 -0.00446 -0.00004 2.12115 A9 1.97856 0.00016 -0.00079 0.00438 0.00349 1.98205 A10 1.57739 -0.00006 -0.01185 0.00147 -0.01033 1.56706 A11 1.81348 0.00011 0.00138 -0.00088 0.00052 1.81400 A12 1.95694 0.00006 0.00337 0.00144 0.00464 1.96158 A13 1.99623 -0.00006 0.00426 -0.00421 -0.00002 1.99621 A14 1.95597 -0.00006 0.00238 -0.00124 0.00106 1.95704 A15 1.74861 -0.00011 -0.00320 -0.00178 -0.00496 1.74365 A16 1.94422 0.00004 0.00040 0.00140 0.00168 1.94590 A17 1.89808 -0.00002 -0.00214 0.00187 -0.00025 1.89783 A18 1.90887 0.00022 -0.00237 0.00426 0.00190 1.91077 A19 2.22960 -0.00139 0.00411 -0.00727 -0.00316 2.22644 A20 2.02888 0.00032 -0.00037 0.00152 0.00115 2.03003 A21 2.02387 0.00107 -0.00372 0.00569 0.00197 2.02584 A22 1.96749 -0.00103 -0.00077 -0.00384 -0.00461 1.96288 A23 1.79743 0.00068 -0.00415 0.00608 0.00190 1.79932 A24 2.00655 0.00094 0.00216 0.00405 0.00618 2.01272 A25 1.81520 0.00031 -0.00665 0.00490 -0.00173 1.81347 A26 1.96215 0.00019 -0.00156 0.00305 0.00149 1.96364 A27 1.89506 -0.00115 0.01069 -0.01478 -0.00416 1.89090 D1 -1.16847 -0.00014 0.00088 0.00006 0.00093 -1.16754 D2 -2.99558 0.00009 0.01309 0.00272 0.01582 -2.97976 D3 0.87414 0.00011 0.00261 -0.00002 0.00260 0.87673 D4 0.92688 -0.00008 0.00198 0.00024 0.00221 0.92909 D5 -0.90024 0.00015 0.01420 0.00290 0.01710 -0.88314 D6 2.96948 0.00017 0.00372 0.00015 0.00388 2.97336 D7 3.04852 -0.00019 0.00217 -0.00154 0.00062 3.04914 D8 1.22140 0.00003 0.01439 0.00112 0.01552 1.23692 D9 -1.19206 0.00005 0.00391 -0.00162 0.00229 -1.18978 D10 3.06368 0.00022 -0.00373 0.01626 0.01246 3.07614 D11 -0.98521 0.00016 0.00229 0.01345 0.01575 -0.96947 D12 1.03727 0.00033 -0.00118 0.01689 0.01569 1.05296 D13 -1.04722 -0.00010 -0.00430 0.01124 0.00690 -1.04032 D14 1.18707 -0.00016 0.00172 0.00843 0.01018 1.19726 D15 -3.07363 0.00001 -0.00175 0.01187 0.01012 -3.06350 D16 0.92381 -0.00004 -0.00404 0.01303 0.00897 0.93278 D17 -3.12508 -0.00010 0.00198 0.01022 0.01226 -3.11282 D18 -1.10260 0.00007 -0.00150 0.01366 0.01220 -1.09040 D19 0.34990 -0.00015 0.00948 -0.00697 0.00245 0.35235 D20 -2.83762 -0.00007 0.00998 -0.00843 0.00147 -2.83615 D21 -1.67581 -0.00002 0.01510 -0.00329 0.01184 -1.66398 D22 1.41985 0.00005 0.01561 -0.00475 0.01086 1.43072 D23 2.77138 -0.00013 0.01819 -0.00312 0.01513 2.78652 D24 -0.41614 -0.00005 0.01870 -0.00458 0.01416 -0.40198 D25 2.42955 -0.00016 -0.04601 -0.00266 -0.04865 2.38091 D26 -1.90831 0.00015 -0.05624 0.00473 -0.05153 -1.95984 D27 0.14956 -0.00033 -0.04503 -0.00721 -0.05220 0.09736 D28 -0.66622 -0.00021 -0.04654 -0.00111 -0.04766 -0.71388 D29 1.27910 0.00009 -0.05678 0.00628 -0.05054 1.22856 D30 -2.94622 -0.00039 -0.04556 -0.00566 -0.05121 -2.99743 Item Value Threshold Converged? Maximum Force 0.001388 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.101934 0.001800 NO RMS Displacement 0.021208 0.001200 NO Predicted change in Energy=-6.196272D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038398 0.249185 -0.156936 2 6 0 -0.157280 0.093636 1.340743 3 6 0 1.238022 -0.364746 2.093210 4 1 0 1.164198 -0.427045 3.176538 5 1 0 1.651628 -1.276301 1.669101 6 1 0 1.878101 0.480858 1.833301 7 6 0 -0.818116 -1.036072 1.889567 8 6 0 -1.028380 -2.330385 1.263205 9 1 0 -0.833091 -3.161779 1.946184 10 1 0 -2.127748 -2.361343 1.112787 11 1 0 -0.547429 -2.463168 0.298148 12 1 0 -1.174613 -0.936420 2.914345 13 1 0 -0.433907 1.021184 1.842865 14 1 0 0.703703 1.089899 -0.352786 15 1 0 0.474182 -0.636941 -0.619286 16 1 0 -0.916787 0.460202 -0.640603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518396 0.000000 3 C 2.622816 1.650208 0.000000 4 H 3.582843 2.321111 1.087627 0.000000 5 H 2.874722 2.292748 1.087139 1.797552 0.000000 6 H 2.720151 2.129630 1.091925 1.771506 1.779286 7 C 2.563917 1.419208 2.172522 2.440651 2.491175 8 C 3.131932 2.576957 3.112751 3.477204 2.908313 9 H 4.100887 3.379498 3.483462 3.603012 3.131394 10 H 3.622049 3.156205 4.034356 4.340217 3.971207 11 H 2.811966 2.788632 3.288382 3.919259 2.850266 12 H 3.508535 2.138271 2.611873 2.407954 3.107055 13 H 2.195052 1.090409 2.186051 2.535742 3.107746 14 H 1.089857 2.145197 2.895580 3.869019 3.253535 15 H 1.090365 2.184995 2.831109 3.863737 2.651768 16 H 1.091256 2.153359 3.577355 4.437147 3.866126 6 7 8 9 10 6 H 0.000000 7 C 3.094160 0.000000 8 C 4.083592 1.453199 0.000000 9 H 4.542257 2.126513 1.093532 0.000000 10 H 4.964279 2.018630 1.110042 1.735334 0.000000 11 H 4.111833 2.154644 1.086407 1.812645 1.780847 12 H 3.535024 1.089583 2.165822 2.450753 2.486862 13 H 2.374325 2.093346 3.452886 4.203236 3.852739 14 H 2.555214 3.444391 4.160515 5.071860 4.698520 15 H 3.039020 2.850208 2.944353 3.829544 3.569829 16 H 3.732563 2.941144 3.379987 4.451653 3.535805 11 12 13 14 15 11 H 0.000000 12 H 3.093349 0.000000 13 H 3.813102 2.351367 0.000000 14 H 3.822739 4.278806 2.473815 0.000000 15 H 2.284837 3.910852 3.104222 1.762294 0.000000 16 H 3.092534 3.828143 2.591425 1.762199 1.771715 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.153414 1.256946 0.141595 2 6 0 -0.594162 0.014226 -0.528040 3 6 0 -0.827310 -1.333065 0.395883 4 1 0 -0.500497 -2.259489 -0.070876 5 1 0 -0.411769 -1.221908 1.394302 6 1 0 -1.917715 -1.334929 0.453445 7 6 0 0.799737 -0.251335 -0.554080 8 6 0 1.822782 0.298014 0.319637 9 1 0 2.534815 -0.460043 0.657531 10 1 0 2.419138 0.938603 -0.363151 11 1 0 1.455344 0.915904 1.134180 12 1 0 1.138514 -0.982268 -1.287672 13 1 0 -1.080883 -0.228097 -1.473225 14 1 0 -2.239783 1.186473 0.192820 15 1 0 -0.778902 1.393532 1.156474 16 1 0 -0.904058 2.143503 -0.443792 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2113431 4.0958105 3.0607128 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.3540445161 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 2.16D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/611563/Gau-11383.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999985 0.000171 -0.000967 -0.005344 Ang= 0.62 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -196.909245326 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0051 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 0.000224747 -0.000082460 0.000252916 2 6 -0.000752060 0.000287165 -0.000675674 3 6 0.000851026 -0.000542178 0.000209631 4 1 0.000148504 -0.000019364 0.000122826 5 1 -0.000318184 0.000049373 0.000001923 6 1 -0.000187982 0.000194356 0.000217067 7 6 0.000986231 0.000259109 0.000914696 8 6 -0.001768943 0.000179684 -0.000549900 9 1 0.000264989 0.000206965 0.000219907 10 1 0.000850247 -0.000341873 -0.000338218 11 1 -0.000030465 -0.000058173 0.000018320 12 1 0.000086157 0.000038298 -0.000028374 13 1 -0.000225615 -0.000219010 -0.000220042 14 1 0.000012055 0.000019145 -0.000088177 15 1 -0.000096407 0.000052054 -0.000029543 16 1 -0.000044299 -0.000023091 -0.000027358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001768943 RMS 0.000437592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000896203 RMS 0.000232971 Search for a local minimum. Step number 15 out of a maximum of 82 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 12 13 14 15 DE= -5.65D-05 DEPred=-6.20D-05 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 2.1685D+00 4.0678D-01 Trust test= 9.12D-01 RLast= 1.36D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 0 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00174 0.00235 0.00300 0.00919 0.02013 Eigenvalues --- 0.02440 0.03662 0.04775 0.05331 0.05615 Eigenvalues --- 0.05833 0.05912 0.06565 0.07290 0.12744 Eigenvalues --- 0.13961 0.14269 0.14993 0.15999 0.16050 Eigenvalues --- 0.16077 0.16252 0.16307 0.16589 0.16693 Eigenvalues --- 0.17559 0.21939 0.24862 0.29185 0.30707 Eigenvalues --- 0.34133 0.34217 0.34660 0.34808 0.34812 Eigenvalues --- 0.34814 0.34815 0.34828 0.34875 0.35013 Eigenvalues --- 0.35383 0.38330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 RFO step: Lambda=-3.10884473D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.88173 -0.60354 -0.52336 0.24517 Iteration 1 RMS(Cart)= 0.00967413 RMS(Int)= 0.00007638 Iteration 2 RMS(Cart)= 0.00007503 RMS(Int)= 0.00002824 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86935 -0.00010 -0.00347 0.00145 -0.00202 2.86734 R2 2.05953 0.00004 0.00008 0.00008 0.00016 2.05969 R3 2.06049 -0.00007 0.00012 -0.00033 -0.00021 2.06028 R4 2.06218 0.00005 0.00032 -0.00006 0.00027 2.06244 R5 3.11844 0.00076 0.00371 0.00047 0.00418 3.12262 R6 2.68192 -0.00031 -0.00131 0.00027 -0.00104 2.68088 R7 2.06057 -0.00023 -0.00220 0.00136 -0.00083 2.05974 R8 2.05532 0.00011 -0.00011 0.00049 0.00038 2.05570 R9 2.05439 -0.00016 -0.00032 -0.00029 -0.00061 2.05378 R10 2.06344 -0.00001 0.00007 0.00002 0.00009 2.06353 R11 2.74615 0.00039 0.00193 0.00014 0.00207 2.74822 R12 2.05901 -0.00005 -0.00033 -0.00005 -0.00038 2.05863 R13 2.06648 0.00003 -0.00034 0.00074 0.00040 2.06688 R14 2.09768 -0.00079 -0.00236 -0.00113 -0.00349 2.09419 R15 2.05301 -0.00002 0.00185 -0.00172 0.00013 2.05314 A1 1.91234 0.00013 0.00206 -0.00002 0.00204 1.91438 A2 1.96763 0.00005 0.00095 -0.00011 0.00083 1.96846 A3 1.92216 -0.00004 -0.00010 -0.00101 -0.00111 1.92106 A4 1.88255 -0.00005 -0.00109 0.00093 -0.00016 1.88239 A5 1.88128 -0.00004 -0.00047 0.00000 -0.00046 1.88082 A6 1.89552 -0.00005 -0.00145 0.00025 -0.00121 1.89431 A7 1.94900 0.00007 -0.00113 0.00158 0.00038 1.94938 A8 2.12115 0.00014 -0.00081 0.00291 0.00215 2.12330 A9 1.98205 -0.00006 0.00364 -0.00262 0.00109 1.98314 A10 1.56706 -0.00021 -0.00210 -0.00286 -0.00502 1.56205 A11 1.81400 0.00012 -0.00268 0.00341 0.00072 1.81472 A12 1.96158 -0.00007 0.00079 -0.00165 -0.00078 1.96080 A13 1.99621 0.00030 -0.00044 0.00407 0.00367 1.99988 A14 1.95704 -0.00037 0.00017 -0.00318 -0.00296 1.95408 A15 1.74365 -0.00015 -0.00165 -0.00028 -0.00195 1.74170 A16 1.94590 0.00003 0.00082 -0.00046 0.00044 1.94634 A17 1.89783 -0.00011 -0.00057 -0.00200 -0.00259 1.89523 A18 1.91077 0.00030 0.00138 0.00187 0.00324 1.91400 A19 2.22644 -0.00029 -0.00383 0.00269 -0.00117 2.22528 A20 2.03003 0.00008 0.00020 -0.00023 -0.00006 2.02997 A21 2.02584 0.00022 0.00343 -0.00218 0.00123 2.02707 A22 1.96288 -0.00064 -0.00384 -0.00232 -0.00618 1.95670 A23 1.79932 0.00090 0.01027 0.00013 0.01042 1.80974 A24 2.01272 0.00005 0.00097 -0.00118 -0.00024 2.01248 A25 1.81347 0.00005 0.00285 -0.00062 0.00225 1.81572 A26 1.96364 0.00012 -0.00056 -0.00161 -0.00222 1.96142 A27 1.89090 -0.00040 -0.00885 0.00647 -0.00236 1.88854 D1 -1.16754 -0.00011 0.00840 -0.00237 0.00604 -1.16150 D2 -2.97976 0.00003 0.01251 -0.00143 0.01108 -2.96868 D3 0.87673 0.00006 0.00664 0.00133 0.00796 0.88469 D4 0.92909 -0.00006 0.00906 -0.00128 0.00780 0.93688 D5 -0.88314 0.00009 0.01317 -0.00033 0.01284 -0.87030 D6 2.97336 0.00011 0.00730 0.00243 0.00972 2.98307 D7 3.04914 -0.00012 0.00777 -0.00176 0.00603 3.05517 D8 1.23692 0.00002 0.01188 -0.00081 0.01107 1.24799 D9 -1.18978 0.00005 0.00601 0.00195 0.00795 -1.18183 D10 3.07614 0.00001 0.01470 0.00387 0.01861 3.09475 D11 -0.96947 -0.00002 0.01585 0.00394 0.01978 -0.94969 D12 1.05296 0.00010 0.01659 0.00469 0.02129 1.07425 D13 -1.04032 0.00008 0.01255 0.00614 0.01871 -1.02161 D14 1.19726 0.00005 0.01369 0.00621 0.01988 1.21713 D15 -3.06350 0.00017 0.01443 0.00696 0.02139 -3.04211 D16 0.93278 -0.00004 0.01261 0.00400 0.01663 0.94941 D17 -3.11282 -0.00007 0.01376 0.00407 0.01779 -3.09503 D18 -1.09040 0.00005 0.01450 0.00483 0.01931 -1.07109 D19 0.35235 -0.00014 0.00351 -0.00507 -0.00152 0.35082 D20 -2.83615 -0.00005 -0.00383 0.00235 -0.00142 -2.83757 D21 -1.66398 -0.00012 0.00670 -0.00587 0.00080 -1.66318 D22 1.43072 -0.00003 -0.00064 0.00155 0.00090 1.43162 D23 2.78652 -0.00016 0.01047 -0.00819 0.00223 2.78875 D24 -0.40198 -0.00007 0.00312 -0.00076 0.00233 -0.39965 D25 2.38091 -0.00015 -0.01091 0.00306 -0.00783 2.37308 D26 -1.95984 0.00012 -0.00368 0.00146 -0.00224 -1.96208 D27 0.09736 0.00025 -0.00713 0.00882 0.00165 0.09901 D28 -0.71388 -0.00024 -0.00354 -0.00440 -0.00790 -0.72179 D29 1.22856 0.00003 0.00368 -0.00600 -0.00231 1.22625 D30 -2.99743 0.00016 0.00024 0.00136 0.00158 -2.99585 Item Value Threshold Converged? Maximum Force 0.000896 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.039607 0.001800 NO RMS Displacement 0.009674 0.001200 NO Predicted change in Energy=-1.384247D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038491 0.249343 -0.158817 2 6 0 -0.158665 0.095914 1.337805 3 6 0 1.235817 -0.368210 2.093125 4 1 0 1.159377 -0.448004 3.175327 5 1 0 1.654108 -1.270775 1.655429 6 1 0 1.871333 0.486160 1.851105 7 6 0 -0.818505 -1.031996 1.890100 8 6 0 -1.028624 -2.328421 1.265514 9 1 0 -0.823207 -3.154437 1.952374 10 1 0 -2.125508 -2.371690 1.113616 11 1 0 -0.546819 -2.462830 0.301030 12 1 0 -1.173910 -0.929619 2.914774 13 1 0 -0.433588 1.023652 1.839552 14 1 0 0.712099 1.083010 -0.356861 15 1 0 0.463659 -0.641267 -0.622173 16 1 0 -0.915179 0.469931 -0.641519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517329 0.000000 3 C 2.624158 1.652422 0.000000 4 H 3.585972 2.325848 1.087829 0.000000 5 H 2.865740 2.292350 1.086816 1.797721 0.000000 6 H 2.730417 2.129943 1.091972 1.770059 1.781093 7 C 2.564045 1.418661 2.168425 2.429994 2.495175 8 C 3.132461 2.576714 3.107259 3.459870 2.909932 9 H 4.096994 3.374032 3.467340 3.570859 3.126252 10 H 3.629296 3.163512 4.033841 4.329168 3.973799 11 H 2.812459 2.787963 3.282808 3.902847 2.845958 12 H 3.508109 2.137586 2.607119 2.396679 3.114486 13 H 2.194514 1.089968 2.188262 2.547078 3.107535 14 H 1.089941 2.145806 2.895298 3.875618 3.236819 15 H 1.090253 2.184545 2.836130 3.865538 2.645925 16 H 1.091397 2.151727 3.578763 4.440124 3.860993 6 7 8 9 10 6 H 0.000000 7 C 3.088939 0.000000 8 C 4.083446 1.454295 0.000000 9 H 4.530424 2.123360 1.093744 0.000000 10 H 4.968494 2.026319 1.108197 1.735568 0.000000 11 H 4.116641 2.155514 1.086476 1.811531 1.777881 12 H 3.522688 1.089382 2.167445 2.449290 2.495853 13 H 2.366789 2.091986 3.452532 4.197733 3.862374 14 H 2.564208 3.444536 4.159336 5.064157 4.706301 15 H 3.061003 2.847477 2.938836 3.821039 3.565266 16 H 3.738728 2.945203 3.388276 4.457889 3.552493 11 12 13 14 15 11 H 0.000000 12 H 3.094453 0.000000 13 H 3.812536 2.349351 0.000000 14 H 3.819775 4.279171 2.477973 0.000000 15 H 2.278478 3.908296 3.104367 1.762170 0.000000 16 H 3.102446 3.830522 2.587325 1.762082 1.770969 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.160347 1.251970 0.142975 2 6 0 -0.595682 0.014012 -0.528516 3 6 0 -0.816022 -1.337070 0.396971 4 1 0 -0.469027 -2.260822 -0.060904 5 1 0 -0.413927 -1.213306 1.399054 6 1 0 -1.907001 -1.357666 0.438749 7 6 0 0.798373 -0.247591 -0.556354 8 6 0 1.820518 0.305329 0.317988 9 1 0 2.527514 -0.456729 0.658136 10 1 0 2.421745 0.948307 -0.355217 11 1 0 1.450791 0.920228 1.133850 12 1 0 1.138187 -0.976926 -1.290758 13 1 0 -1.082277 -0.231297 -1.472485 14 1 0 -2.245675 1.173307 0.204996 15 1 0 -0.777370 1.396014 1.153536 16 1 0 -0.923996 2.138993 -0.447343 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2064078 4.1004694 3.0635282 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.3784121276 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 2.14D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/611563/Gau-11383.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 -0.000108 -0.000334 -0.002583 Ang= -0.30 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -196.909272848 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0051 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 0.000162120 0.000005174 -0.000216085 2 6 -0.000761910 0.000084767 -0.000141653 3 6 0.000756678 -0.000341214 0.000201879 4 1 0.000089555 -0.000042016 0.000066771 5 1 -0.000239848 -0.000006151 -0.000037330 6 1 -0.000178170 0.000081876 0.000125491 7 6 0.000565442 0.000257006 0.000127251 8 6 -0.000543742 -0.000180904 -0.000126803 9 1 0.000061593 -0.000002446 0.000016228 10 1 0.000169698 -0.000001793 -0.000000682 11 1 0.000116291 0.000084035 0.000067503 12 1 -0.000032995 -0.000007362 -0.000021648 13 1 -0.000102000 0.000066698 -0.000121226 14 1 -0.000024910 0.000004850 0.000035000 15 1 -0.000028123 -0.000000110 0.000012651 16 1 -0.000009680 -0.000002409 0.000012654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761910 RMS 0.000222513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000610150 RMS 0.000116860 Search for a local minimum. Step number 16 out of a maximum of 82 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 12 13 14 15 16 DE= -2.75D-05 DEPred=-1.38D-05 R= 1.99D+00 TightC=F SS= 1.41D+00 RLast= 6.76D-02 DXNew= 2.1685D+00 2.0280D-01 Trust test= 1.99D+00 RLast= 6.76D-02 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 0 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00118 0.00235 0.00295 0.00922 0.01947 Eigenvalues --- 0.02426 0.03701 0.04775 0.05132 0.05391 Eigenvalues --- 0.05629 0.05899 0.06512 0.07339 0.10982 Eigenvalues --- 0.13269 0.14458 0.14908 0.15613 0.16005 Eigenvalues --- 0.16068 0.16242 0.16441 0.16669 0.16880 Eigenvalues --- 0.19107 0.21668 0.24877 0.29189 0.32097 Eigenvalues --- 0.33774 0.34251 0.34671 0.34786 0.34812 Eigenvalues --- 0.34814 0.34816 0.34838 0.34847 0.34891 Eigenvalues --- 0.36075 0.38923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 RFO step: Lambda=-2.48104121D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.52454 0.18931 -0.53397 -0.33331 0.15343 Iteration 1 RMS(Cart)= 0.01344607 RMS(Int)= 0.00010614 Iteration 2 RMS(Cart)= 0.00011725 RMS(Int)= 0.00001838 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86734 0.00017 -0.00367 0.00195 -0.00172 2.86562 R2 2.05969 -0.00002 0.00015 -0.00007 0.00008 2.05977 R3 2.06028 -0.00002 -0.00005 -0.00013 -0.00018 2.06010 R4 2.06244 0.00000 0.00038 -0.00017 0.00021 2.06265 R5 3.12262 0.00061 0.00586 0.00017 0.00602 3.12865 R6 2.68088 -0.00025 -0.00183 0.00006 -0.00177 2.67911 R7 2.05974 0.00003 -0.00233 0.00131 -0.00102 2.05872 R8 2.05570 0.00006 0.00010 0.00022 0.00032 2.05602 R9 2.05378 -0.00007 -0.00061 0.00001 -0.00060 2.05319 R10 2.06353 -0.00007 0.00012 -0.00007 0.00005 2.06358 R11 2.74822 0.00013 0.00267 -0.00033 0.00233 2.75055 R12 2.05863 -0.00001 -0.00047 0.00010 -0.00037 2.05826 R13 2.06688 0.00002 -0.00000 0.00062 0.00062 2.06750 R14 2.09419 -0.00017 -0.00351 0.00066 -0.00285 2.09134 R15 2.05314 -0.00002 0.00122 -0.00125 -0.00003 2.05312 A1 1.91438 -0.00004 0.00262 -0.00112 0.00151 1.91589 A2 1.96846 -0.00000 0.00120 -0.00026 0.00093 1.96940 A3 1.92106 -0.00002 -0.00079 -0.00072 -0.00150 1.91956 A4 1.88239 0.00003 -0.00082 0.00102 0.00019 1.88258 A5 1.88082 0.00002 -0.00057 0.00028 -0.00029 1.88053 A6 1.89431 0.00001 -0.00175 0.00087 -0.00088 1.89342 A7 1.94938 -0.00001 -0.00079 0.00019 -0.00064 1.94875 A8 2.12330 0.00013 0.00067 0.00196 0.00263 2.12593 A9 1.98314 -0.00010 0.00342 -0.00208 0.00137 1.98450 A10 1.56205 -0.00018 -0.00566 -0.00321 -0.00890 1.55315 A11 1.81472 0.00015 -0.00126 0.00279 0.00152 1.81624 A12 1.96080 0.00001 0.00082 0.00051 0.00136 1.96216 A13 1.99988 0.00022 0.00170 0.00240 0.00413 2.00401 A14 1.95408 -0.00032 -0.00125 -0.00151 -0.00273 1.95135 A15 1.74170 -0.00013 -0.00285 -0.00056 -0.00342 1.73828 A16 1.94634 0.00004 0.00101 -0.00024 0.00082 1.94716 A17 1.89523 -0.00004 -0.00180 -0.00068 -0.00249 1.89274 A18 1.91400 0.00023 0.00282 0.00053 0.00334 1.91734 A19 2.22528 -0.00001 -0.00348 0.00292 -0.00057 2.22471 A20 2.02997 0.00002 0.00025 -0.00012 0.00012 2.03009 A21 2.02707 -0.00001 0.00308 -0.00266 0.00041 2.02748 A22 1.95670 -0.00001 -0.00640 0.00121 -0.00521 1.95148 A23 1.80974 0.00009 0.01233 -0.00414 0.00820 1.81795 A24 2.01248 -0.00019 0.00141 -0.00148 -0.00010 2.01238 A25 1.81572 0.00003 0.00268 -0.00225 0.00047 1.81619 A26 1.96142 0.00004 -0.00134 -0.00078 -0.00218 1.95924 A27 1.88854 0.00007 -0.00739 0.00748 0.00008 1.88862 D1 -1.16150 -0.00010 0.00876 -0.00459 0.00417 -1.15733 D2 -2.96868 0.00006 0.01639 -0.00165 0.01474 -2.95394 D3 0.88469 0.00001 0.00889 -0.00228 0.00659 0.89128 D4 0.93688 -0.00009 0.01032 -0.00425 0.00608 0.94296 D5 -0.87030 0.00008 0.01794 -0.00130 0.01665 -0.85365 D6 2.98307 0.00003 0.01044 -0.00194 0.00850 2.99157 D7 3.05517 -0.00009 0.00833 -0.00382 0.00451 3.05968 D8 1.24799 0.00007 0.01596 -0.00088 0.01509 1.26307 D9 -1.18183 0.00002 0.00846 -0.00151 0.00694 -1.17489 D10 3.09475 -0.00000 0.02101 0.00074 0.02176 3.11651 D11 -0.94969 -0.00004 0.02293 0.00115 0.02406 -0.92563 D12 1.07425 0.00003 0.02414 0.00088 0.02502 1.09927 D13 -1.02161 0.00005 0.01886 0.00143 0.02031 -1.00130 D14 1.21713 0.00002 0.02078 0.00184 0.02262 1.23975 D15 -3.04211 0.00008 0.02199 0.00157 0.02357 -3.01854 D16 0.94941 0.00003 0.01811 0.00138 0.01949 0.96890 D17 -3.09503 -0.00001 0.02003 0.00179 0.02180 -3.07323 D18 -1.07109 0.00006 0.02124 0.00152 0.02275 -1.04834 D19 0.35082 -0.00007 0.00198 0.00070 0.00271 0.35353 D20 -2.83757 -0.00002 -0.00286 0.00455 0.00173 -2.83583 D21 -1.66318 0.00003 0.00670 0.00210 0.00878 -1.65440 D22 1.43162 0.00008 0.00186 0.00595 0.00781 1.43942 D23 2.78875 -0.00005 0.01041 0.00037 0.01076 2.79950 D24 -0.39965 -0.00001 0.00557 0.00423 0.00978 -0.38986 D25 2.37308 -0.00003 -0.01886 0.00433 -0.01450 2.35858 D26 -1.96208 0.00005 -0.01182 0.00003 -0.01182 -1.97389 D27 0.09901 0.00010 -0.01192 0.00566 -0.00628 0.09273 D28 -0.72179 -0.00007 -0.01399 0.00042 -0.01352 -0.73531 D29 1.22625 0.00001 -0.00695 -0.00388 -0.01084 1.21541 D30 -2.99585 0.00005 -0.00705 0.00175 -0.00530 -3.00116 Item Value Threshold Converged? Maximum Force 0.000610 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.054044 0.001800 NO RMS Displacement 0.013452 0.001200 NO Predicted change in Energy=-1.012588D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038688 0.251698 -0.161769 2 6 0 -0.161995 0.100783 1.333716 3 6 0 1.230423 -0.375960 2.091955 4 1 0 1.150701 -0.476603 3.172352 5 1 0 1.652023 -1.268410 1.637789 6 1 0 1.862530 0.486640 1.871000 7 6 0 -0.820357 -1.025131 1.889433 8 6 0 -1.024631 -2.326314 1.269946 9 1 0 -0.803992 -3.144917 1.961469 10 1 0 -2.119744 -2.386927 1.122241 11 1 0 -0.543891 -2.461830 0.305102 12 1 0 -1.178785 -0.918626 2.912425 13 1 0 -0.431922 1.029445 1.835297 14 1 0 0.722998 1.076469 -0.360595 15 1 0 0.451155 -0.644355 -0.625889 16 1 0 -0.912322 0.484800 -0.644091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516418 0.000000 3 C 2.625539 1.655608 0.000000 4 H 3.589339 2.331765 1.088000 0.000000 5 H 2.855168 2.292992 1.086499 1.798101 0.000000 6 H 2.741121 2.129850 1.091997 1.768631 1.782947 7 C 2.564309 1.417725 2.160587 2.414919 2.497033 8 C 3.134741 2.576627 3.092709 3.431129 2.901542 9 H 4.093317 3.367610 3.438458 3.522352 3.107742 10 H 3.642781 3.172728 4.025910 4.306751 3.967757 11 H 2.814356 2.787630 3.269845 3.877357 2.832375 12 H 3.507502 2.136675 2.602295 2.385257 3.124183 13 H 2.194228 1.089430 2.191900 2.561365 3.108371 14 H 1.089981 2.146129 2.895174 3.882870 3.217931 15 H 1.090159 2.184316 2.840065 3.865765 2.637378 16 H 1.091509 2.149926 3.580253 4.443602 3.854424 6 7 8 9 10 6 H 0.000000 7 C 3.079557 0.000000 8 C 4.075496 1.455530 0.000000 9 H 4.506298 2.121072 1.094073 0.000000 10 H 4.967548 2.032604 1.106690 1.734951 0.000000 11 H 4.115382 2.156535 1.086462 1.810473 1.776693 12 H 3.508409 1.089186 2.168660 2.449726 2.499215 13 H 2.358054 2.091673 3.454279 4.192809 3.876699 14 H 2.574189 3.444023 4.158341 5.054085 4.719650 15 H 3.083112 2.844042 2.932766 3.810856 3.563991 16 H 3.745062 2.950779 3.402721 4.469398 3.581146 11 12 13 14 15 11 H 0.000000 12 H 3.095594 0.000000 13 H 3.813533 2.347976 0.000000 14 H 3.816768 4.279001 2.481531 0.000000 15 H 2.271580 3.905329 3.104652 1.762246 0.000000 16 H 3.117585 3.832677 2.583561 1.762020 1.770421 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.178395 1.238487 0.146513 2 6 0 -0.598945 0.011471 -0.530389 3 6 0 -0.788836 -1.345727 0.398585 4 1 0 -0.412255 -2.262623 -0.050003 5 1 0 -0.401080 -1.204339 1.403639 6 1 0 -1.879307 -1.396778 0.425523 7 6 0 0.796721 -0.235684 -0.561596 8 6 0 1.814490 0.321869 0.316953 9 1 0 2.518496 -0.442223 0.659787 10 1 0 2.420683 0.967643 -0.346575 11 1 0 1.439148 0.931820 1.133947 12 1 0 1.143007 -0.956607 -1.300976 13 1 0 -1.086858 -0.241240 -1.471099 14 1 0 -2.261321 1.140805 0.222590 15 1 0 -0.785114 1.392718 1.151495 16 1 0 -0.965612 2.128324 -0.448722 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2032212 4.1070298 3.0714730 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.4430471364 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 2.12D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/611563/Gau-11383.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999979 -0.000704 -0.000859 -0.006389 Ang= -0.74 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -196.909284176 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0051 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 0.000142646 0.000117404 -0.000559568 2 6 -0.000647878 -0.000184515 0.000022246 3 6 0.000632433 -0.000117591 0.000236588 4 1 0.000100724 -0.000060123 0.000050217 5 1 -0.000221666 -0.000029441 -0.000073020 6 1 -0.000173276 0.000015487 0.000090468 7 6 0.000364756 0.000114398 -0.000263815 8 6 0.000114738 -0.000403053 0.000247533 9 1 -0.000031726 -0.000090999 -0.000151266 10 1 -0.000290659 0.000229901 0.000133143 11 1 0.000197419 0.000170838 0.000100354 12 1 -0.000095802 -0.000043271 0.000003222 13 1 -0.000068489 0.000279470 -0.000036769 14 1 -0.000045436 0.000005428 0.000096647 15 1 0.000005048 -0.000020377 0.000060586 16 1 0.000017169 0.000016443 0.000043434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647878 RMS 0.000214702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000478178 RMS 0.000147685 Search for a local minimum. Step number 17 out of a maximum of 82 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 13 14 15 16 17 DE= -1.13D-05 DEPred=-1.01D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 8.29D-02 DXNew= 2.1685D+00 2.4885D-01 Trust test= 1.12D+00 RLast= 8.29D-02 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 1 0 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00104 0.00232 0.00293 0.00960 0.01979 Eigenvalues --- 0.02346 0.03636 0.04720 0.05014 0.05377 Eigenvalues --- 0.05620 0.05856 0.06496 0.07323 0.10515 Eigenvalues --- 0.13303 0.14425 0.14934 0.15544 0.16004 Eigenvalues --- 0.16072 0.16243 0.16454 0.16662 0.17033 Eigenvalues --- 0.20052 0.21899 0.24758 0.28895 0.32210 Eigenvalues --- 0.33968 0.34546 0.34644 0.34759 0.34811 Eigenvalues --- 0.34814 0.34816 0.34830 0.34855 0.34952 Eigenvalues --- 0.36142 0.40244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 RFO step: Lambda=-1.12402459D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.26018 -1.52349 0.11855 0.04151 0.07190 RFO-DIIS coefs: 0.03135 Iteration 1 RMS(Cart)= 0.00962967 RMS(Int)= 0.00007631 Iteration 2 RMS(Cart)= 0.00008007 RMS(Int)= 0.00001145 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86562 0.00038 -0.00079 0.00088 0.00009 2.86571 R2 2.05977 -0.00004 0.00005 -0.00011 -0.00005 2.05971 R3 2.06010 -0.00001 -0.00018 0.00004 -0.00014 2.05996 R4 2.06265 -0.00003 0.00020 -0.00014 0.00005 2.06271 R5 3.12865 0.00048 0.00678 -0.00067 0.00610 3.13475 R6 2.67911 -0.00007 -0.00198 0.00030 -0.00168 2.67743 R7 2.05872 0.00024 -0.00104 0.00090 -0.00013 2.05859 R8 2.05602 0.00005 0.00030 -0.00000 0.00029 2.05631 R9 2.05319 -0.00003 -0.00067 0.00016 -0.00051 2.05268 R10 2.06358 -0.00011 -0.00016 -0.00012 -0.00028 2.06330 R11 2.75055 -0.00006 0.00201 -0.00075 0.00126 2.75181 R12 2.05826 0.00003 -0.00031 0.00018 -0.00012 2.05814 R13 2.06750 -0.00003 0.00026 -0.00015 0.00011 2.06761 R14 2.09134 0.00026 -0.00219 0.00150 -0.00068 2.09066 R15 2.05312 -0.00002 -0.00024 0.00012 -0.00012 2.05299 A1 1.91589 -0.00012 0.00112 -0.00096 0.00017 1.91606 A2 1.96940 -0.00006 0.00050 -0.00031 0.00018 1.96958 A3 1.91956 -0.00001 -0.00095 -0.00013 -0.00108 1.91848 A4 1.88258 0.00009 0.00030 0.00047 0.00077 1.88335 A5 1.88053 0.00004 -0.00017 0.00020 0.00003 1.88056 A6 1.89342 0.00005 -0.00082 0.00078 -0.00005 1.89338 A7 1.94875 -0.00004 -0.00116 -0.00005 -0.00123 1.94752 A8 2.12593 0.00017 0.00125 0.00134 0.00259 2.12852 A9 1.98450 -0.00013 0.00101 -0.00088 0.00015 1.98465 A10 1.55315 -0.00014 -0.00658 -0.00014 -0.00672 1.54643 A11 1.81624 0.00013 0.00242 -0.00075 0.00166 1.81790 A12 1.96216 0.00001 0.00128 0.00027 0.00159 1.96375 A13 2.00401 0.00025 0.00271 0.00108 0.00380 2.00782 A14 1.95135 -0.00035 -0.00345 -0.00060 -0.00404 1.94731 A15 1.73828 -0.00011 -0.00294 0.00017 -0.00278 1.73550 A16 1.94716 0.00004 0.00079 -0.00016 0.00065 1.94781 A17 1.89274 -0.00003 -0.00141 -0.00003 -0.00145 1.89129 A18 1.91734 0.00020 0.00416 -0.00046 0.00369 1.92104 A19 2.22471 0.00021 -0.00117 0.00147 0.00031 2.22502 A20 2.03009 -0.00003 0.00049 -0.00034 0.00016 2.03025 A21 2.02748 -0.00018 0.00070 -0.00107 -0.00036 2.02712 A22 1.95148 0.00038 -0.00406 0.00362 -0.00042 1.95106 A23 1.81795 -0.00040 0.00537 -0.00440 0.00098 1.81893 A24 2.01238 -0.00035 0.00006 -0.00127 -0.00118 2.01120 A25 1.81619 0.00007 0.00108 -0.00027 0.00080 1.81699 A26 1.95924 -0.00001 -0.00096 -0.00000 -0.00093 1.95831 A27 1.88862 0.00033 -0.00080 0.00200 0.00123 1.88985 D1 -1.15733 -0.00006 -0.00002 0.00060 0.00058 -1.15674 D2 -2.95394 0.00005 0.00871 0.00008 0.00879 -2.94515 D3 0.89128 -0.00002 0.00296 -0.00100 0.00196 0.89324 D4 0.94296 -0.00007 0.00149 0.00032 0.00180 0.94476 D5 -0.85365 0.00005 0.01021 -0.00020 0.01001 -0.84364 D6 2.99157 -0.00002 0.00446 -0.00128 0.00318 2.99475 D7 3.05968 -0.00004 0.00009 0.00101 0.00110 3.06078 D8 1.26307 0.00007 0.00881 0.00049 0.00930 1.27238 D9 -1.17489 0.00001 0.00306 -0.00059 0.00247 -1.17242 D10 3.11651 -0.00004 0.02065 -0.00040 0.02026 3.13677 D11 -0.92563 -0.00008 0.02109 -0.00023 0.02084 -0.90478 D12 1.09927 -0.00004 0.02296 -0.00090 0.02206 1.12133 D13 -1.00130 0.00007 0.01868 0.00100 0.01970 -0.98160 D14 1.23975 0.00004 0.01911 0.00116 0.02028 1.26003 D15 -3.01854 0.00007 0.02099 0.00049 0.02150 -2.99704 D16 0.96890 0.00006 0.01854 0.00117 0.01971 0.98861 D17 -3.07323 0.00002 0.01897 0.00134 0.02029 -3.05294 D18 -1.04834 0.00005 0.02085 0.00067 0.02151 -1.02683 D19 0.35353 -0.00006 -0.00093 -0.00047 -0.00139 0.35214 D20 -2.83583 -0.00000 0.00049 0.00103 0.00153 -2.83430 D21 -1.65440 0.00004 0.00463 -0.00067 0.00395 -1.65045 D22 1.43942 0.00009 0.00605 0.00083 0.00687 1.44629 D23 2.79950 -0.00005 0.00466 0.00018 0.00484 2.80434 D24 -0.38986 0.00001 0.00608 0.00169 0.00776 -0.38210 D25 2.35858 0.00005 -0.00411 0.00212 -0.00201 2.35656 D26 -1.97389 0.00008 -0.00178 0.00102 -0.00074 -1.97464 D27 0.09273 0.00003 0.00095 -0.00016 0.00079 0.09352 D28 -0.73531 -0.00001 -0.00553 0.00060 -0.00494 -0.74025 D29 1.21541 0.00002 -0.00319 -0.00049 -0.00367 1.21174 D30 -3.00116 -0.00003 -0.00046 -0.00168 -0.00213 -3.00329 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.046519 0.001800 NO RMS Displacement 0.009628 0.001200 NO Predicted change in Energy=-5.360222D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038895 0.252785 -0.164635 2 6 0 -0.164704 0.103573 1.330677 3 6 0 1.227867 -0.380855 2.090821 4 1 0 1.145971 -0.501220 3.169192 5 1 0 1.653092 -1.263155 1.621114 6 1 0 1.854513 0.490081 1.888527 7 6 0 -0.820036 -1.021362 1.889675 8 6 0 -1.021703 -2.325705 1.274427 9 1 0 -0.797103 -3.141184 1.968454 10 1 0 -2.116312 -2.390492 1.127475 11 1 0 -0.539773 -2.462570 0.310441 12 1 0 -1.181154 -0.911635 2.911309 13 1 0 -0.431943 1.033419 1.831349 14 1 0 0.728101 1.073543 -0.362999 15 1 0 0.445757 -0.646028 -0.628192 16 1 0 -0.910587 0.491569 -0.647254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516468 0.000000 3 C 2.627211 1.658839 0.000000 4 H 3.592847 2.337474 1.088154 0.000000 5 H 2.844751 2.292746 1.086229 1.798406 0.000000 6 H 2.751046 2.130217 1.091850 1.767714 1.784914 7 C 2.565424 1.416834 2.155138 2.402685 2.499390 8 C 3.137575 2.576627 3.083749 3.408473 2.898919 9 H 4.094873 3.366770 3.425623 3.490948 3.106621 10 H 3.647105 3.173394 4.018733 4.287243 3.965220 11 H 2.816683 2.786871 3.260038 3.855008 2.822254 12 H 3.507966 2.135935 2.599676 2.377069 3.133866 13 H 2.194317 1.089359 2.196012 2.575802 3.108990 14 H 1.089953 2.146272 2.895907 3.889842 3.201949 15 H 1.090086 2.184430 2.841663 3.864117 2.626382 16 H 1.091537 2.149207 3.582062 4.447507 3.846687 6 7 8 9 10 6 H 0.000000 7 C 3.072080 0.000000 8 C 4.071657 1.456197 0.000000 9 H 4.497059 2.121409 1.094131 0.000000 10 H 4.964308 2.033666 1.106328 1.735251 0.000000 11 H 4.115958 2.156295 1.086397 1.809902 1.777136 12 H 3.496594 1.089120 2.168963 2.450991 2.498720 13 H 2.350823 2.091923 3.455676 4.192785 3.880168 14 H 2.584300 3.443820 4.159071 5.052311 4.723531 15 H 3.099874 2.843019 2.931674 3.809603 3.562263 16 H 3.751795 2.955193 3.412073 4.477913 3.593009 11 12 13 14 15 11 H 0.000000 12 H 3.095365 0.000000 13 H 3.814017 2.347524 0.000000 14 H 3.816428 4.278701 2.482433 0.000000 15 H 2.269829 3.904543 3.104874 1.762660 0.000000 16 H 3.127558 3.834783 2.581893 1.762042 1.770355 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191637 1.229000 0.149205 2 6 0 -0.600529 0.009934 -0.532075 3 6 0 -0.770282 -1.352096 0.399484 4 1 0 -0.368430 -2.263184 -0.039279 5 1 0 -0.397364 -1.195494 1.407602 6 1 0 -1.859511 -1.426936 0.410366 7 6 0 0.795824 -0.227970 -0.563983 8 6 0 1.810745 0.333408 0.316528 9 1 0 2.518210 -0.428092 0.658193 10 1 0 2.413661 0.984501 -0.344177 11 1 0 1.430561 0.937528 1.135526 12 1 0 1.147226 -0.942146 -1.307388 13 1 0 -1.089021 -0.247011 -1.471254 14 1 0 -2.272797 1.117805 0.231222 15 1 0 -0.794038 1.388112 1.151645 16 1 0 -0.993218 2.121265 -0.447408 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2003929 4.1096634 3.0754629 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.4640969756 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 2.10D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/611563/Gau-11383.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999989 -0.000560 -0.000437 -0.004637 Ang= -0.54 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -196.909295720 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0051 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 0.000098566 0.000088699 -0.000361660 2 6 -0.000360877 -0.000101567 -0.000067957 3 6 0.000235737 -0.000004803 0.000127679 4 1 0.000108377 -0.000047936 0.000028545 5 1 -0.000126181 -0.000033193 -0.000063905 6 1 -0.000095192 -0.000006907 0.000064950 7 6 0.000095889 0.000015708 -0.000185819 8 6 0.000333559 -0.000372326 0.000369867 9 1 -0.000042168 -0.000053972 -0.000189239 10 1 -0.000321322 0.000233420 0.000076055 11 1 0.000136507 0.000103422 0.000031557 12 1 -0.000058754 -0.000020796 0.000005424 13 1 -0.000008047 0.000192103 -0.000002767 14 1 -0.000028663 -0.000002825 0.000073836 15 1 0.000013076 -0.000012840 0.000044813 16 1 0.000019493 0.000023812 0.000048621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372326 RMS 0.000153607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000411118 RMS 0.000114355 Search for a local minimum. Step number 18 out of a maximum of 82 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 13 14 15 16 17 18 DE= -1.15D-05 DEPred=-5.36D-06 R= 2.15D+00 TightC=F SS= 1.41D+00 RLast= 6.71D-02 DXNew= 2.1685D+00 2.0139D-01 Trust test= 2.15D+00 RLast= 6.71D-02 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00061 0.00226 0.00284 0.00947 0.01889 Eigenvalues --- 0.02144 0.03707 0.04688 0.05174 0.05420 Eigenvalues --- 0.05618 0.05852 0.06533 0.07318 0.09623 Eigenvalues --- 0.13595 0.14419 0.15025 0.15337 0.16006 Eigenvalues --- 0.16074 0.16233 0.16444 0.16655 0.17359 Eigenvalues --- 0.17892 0.22295 0.24236 0.28828 0.31244 Eigenvalues --- 0.34094 0.34377 0.34710 0.34784 0.34811 Eigenvalues --- 0.34815 0.34815 0.34855 0.34864 0.35242 Eigenvalues --- 0.35501 0.39346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 RFO step: Lambda=-2.12782980D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.99329 -1.69543 -0.45712 0.16053 0.07882 RFO-DIIS coefs: -0.12662 0.04653 Iteration 1 RMS(Cart)= 0.02172143 RMS(Int)= 0.00037116 Iteration 2 RMS(Cart)= 0.00039198 RMS(Int)= 0.00001933 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86571 0.00022 -0.00037 0.00018 -0.00019 2.86552 R2 2.05971 -0.00003 -0.00011 -0.00002 -0.00013 2.05958 R3 2.05996 -0.00000 -0.00024 -0.00005 -0.00029 2.05967 R4 2.06271 -0.00003 0.00014 -0.00011 0.00003 2.06274 R5 3.13475 0.00020 0.01213 -0.00028 0.01185 3.14660 R6 2.67743 0.00005 -0.00334 0.00035 -0.00299 2.67444 R7 2.05859 0.00016 -0.00019 -0.00014 -0.00033 2.05826 R8 2.05631 0.00003 0.00064 -0.00003 0.00061 2.05692 R9 2.05268 0.00001 -0.00102 0.00009 -0.00093 2.05174 R10 2.06330 -0.00007 -0.00053 -0.00005 -0.00058 2.06272 R11 2.75181 -0.00006 0.00287 -0.00035 0.00253 2.75434 R12 2.05814 0.00002 -0.00030 0.00006 -0.00024 2.05790 R13 2.06761 -0.00009 0.00037 -0.00069 -0.00032 2.06729 R14 2.09066 0.00029 -0.00201 0.00121 -0.00080 2.08985 R15 2.05299 0.00002 0.00019 -0.00011 0.00008 2.05307 A1 1.91606 -0.00009 0.00059 -0.00041 0.00018 1.91624 A2 1.96958 -0.00004 0.00060 -0.00010 0.00050 1.97008 A3 1.91848 -0.00002 -0.00241 -0.00008 -0.00249 1.91598 A4 1.88335 0.00006 0.00146 0.00010 0.00156 1.88491 A5 1.88056 0.00004 -0.00002 0.00011 0.00009 1.88066 A6 1.89338 0.00005 -0.00018 0.00039 0.00021 1.89359 A7 1.94752 -0.00004 -0.00248 -0.00044 -0.00288 1.94463 A8 2.12852 0.00015 0.00573 0.00045 0.00609 2.13462 A9 1.98465 -0.00010 0.00064 -0.00023 0.00038 1.98503 A10 1.54643 -0.00011 -0.01411 -0.00021 -0.01430 1.53212 A11 1.81790 0.00009 0.00283 0.00030 0.00313 1.82104 A12 1.96375 -0.00000 0.00300 0.00007 0.00304 1.96679 A13 2.00782 0.00023 0.00843 0.00068 0.00914 2.01696 A14 1.94731 -0.00024 -0.00843 -0.00034 -0.00876 1.93855 A15 1.73550 -0.00005 -0.00569 0.00030 -0.00540 1.73010 A16 1.94781 0.00000 0.00132 -0.00034 0.00101 1.94883 A17 1.89129 -0.00005 -0.00349 -0.00005 -0.00352 1.88777 A18 1.92104 0.00011 0.00756 -0.00020 0.00733 1.92836 A19 2.22502 0.00015 0.00064 -0.00015 0.00048 2.22550 A20 2.03025 -0.00004 0.00010 -0.00001 0.00008 2.03033 A21 2.02712 -0.00012 -0.00059 0.00024 -0.00036 2.02675 A22 1.95106 0.00036 -0.00141 0.00227 0.00084 1.95190 A23 1.81893 -0.00041 0.00498 -0.00453 0.00046 1.81939 A24 2.01120 -0.00022 -0.00350 0.00098 -0.00253 2.00867 A25 1.81699 0.00008 0.00215 0.00062 0.00277 1.81976 A26 1.95831 -0.00005 -0.00283 0.00073 -0.00213 1.95618 A27 1.88985 0.00025 0.00215 -0.00070 0.00147 1.89131 D1 -1.15674 -0.00004 0.00377 0.00113 0.00489 -1.15185 D2 -2.94515 0.00005 0.02078 0.00148 0.02226 -2.92288 D3 0.89324 -0.00002 0.00611 0.00104 0.00714 0.90039 D4 0.94476 -0.00005 0.00644 0.00090 0.00734 0.95210 D5 -0.84364 0.00004 0.02344 0.00125 0.02471 -0.81893 D6 2.99475 -0.00003 0.00877 0.00082 0.00959 3.00434 D7 3.06078 -0.00002 0.00490 0.00128 0.00617 3.06695 D8 1.27238 0.00007 0.02190 0.00163 0.02354 1.29592 D9 -1.17242 -0.00000 0.00723 0.00120 0.00842 -1.16400 D10 3.13677 -0.00004 0.04473 -0.00040 0.04430 -3.10212 D11 -0.90478 -0.00006 0.04635 -0.00059 0.04571 -0.85907 D12 1.12133 -0.00005 0.04878 -0.00079 0.04799 1.16932 D13 -0.98160 0.00006 0.04392 -0.00011 0.04384 -0.93776 D14 1.26003 0.00004 0.04554 -0.00030 0.04526 1.30529 D15 -2.99704 0.00005 0.04798 -0.00049 0.04753 -2.94951 D16 0.98861 0.00004 0.04353 -0.00007 0.04347 1.03208 D17 -3.05294 0.00002 0.04515 -0.00025 0.04488 -3.00806 D18 -1.02683 0.00003 0.04759 -0.00045 0.04715 -0.97967 D19 0.35214 -0.00003 -0.00057 -0.00045 -0.00103 0.35111 D20 -2.83430 -0.00001 0.00306 0.00171 0.00476 -2.82955 D21 -1.65045 0.00005 0.01046 0.00011 0.01058 -1.63987 D22 1.44629 0.00008 0.01408 0.00228 0.01637 1.46267 D23 2.80434 0.00000 0.01310 -0.00012 0.01298 2.81733 D24 -0.38210 0.00003 0.01673 0.00204 0.01877 -0.36332 D25 2.35656 0.00005 -0.00127 0.00312 0.00186 2.35842 D26 -1.97464 0.00008 0.00327 0.00242 0.00569 -1.96895 D27 0.09352 -0.00002 0.00740 -0.00096 0.00642 0.09994 D28 -0.74025 0.00002 -0.00491 0.00097 -0.00393 -0.74418 D29 1.21174 0.00005 -0.00038 0.00026 -0.00010 1.21163 D30 -3.00329 -0.00005 0.00376 -0.00311 0.00063 -3.00266 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.101973 0.001800 NO RMS Displacement 0.021710 0.001200 NO Predicted change in Energy=-1.083171D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038387 0.255446 -0.170629 2 6 0 -0.170926 0.109358 1.324100 3 6 0 1.221865 -0.391200 2.087096 4 1 0 1.136809 -0.555182 3.159782 5 1 0 1.655796 -1.249716 1.583630 6 1 0 1.836071 0.496696 1.926293 7 6 0 -0.819549 -1.013619 1.890802 8 6 0 -1.013775 -2.325311 1.285703 9 1 0 -0.787171 -3.134252 1.986430 10 1 0 -2.106836 -2.395334 1.132938 11 1 0 -0.524284 -2.467042 0.326193 12 1 0 -1.187053 -0.896160 2.909160 13 1 0 -0.431890 1.041523 1.823387 14 1 0 0.740523 1.065437 -0.367532 15 1 0 0.430110 -0.649919 -0.634114 16 1 0 -0.907197 0.510038 -0.652859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516367 0.000000 3 C 2.629847 1.665109 0.000000 4 H 3.599345 2.349790 1.088476 0.000000 5 H 2.821161 2.291583 1.085736 1.798883 0.000000 6 H 2.772535 2.130893 1.091543 1.765477 1.788818 7 C 2.568284 1.415254 2.143201 2.376513 2.505480 8 C 3.144560 2.576720 3.062859 3.357163 2.893489 9 H 4.101768 3.367410 3.401572 3.424918 3.111561 10 H 3.650741 3.171400 4.000903 4.244466 3.958909 11 H 2.824071 2.785412 3.234029 3.800483 2.795672 12 H 3.508989 2.134479 2.594930 2.362078 3.156552 13 H 2.194351 1.089184 2.203893 2.606959 3.108970 14 H 1.089885 2.146263 2.894595 3.901973 3.163019 15 H 1.089932 2.184571 2.845839 3.860317 2.603930 16 H 1.091555 2.147326 3.585038 4.455209 3.829825 6 7 8 9 10 6 H 0.000000 7 C 3.055263 0.000000 8 C 4.061491 1.457534 0.000000 9 H 4.479822 2.123035 1.093962 0.000000 10 H 4.953763 2.034847 1.105903 1.736652 0.000000 11 H 4.112827 2.155835 1.086439 1.808498 1.777766 12 H 3.470642 1.088994 2.169818 2.453648 2.499697 13 H 2.334754 2.092471 3.458796 4.194032 3.885120 14 H 2.604866 3.443308 4.160279 5.050977 4.726077 15 H 3.138015 2.840621 2.928727 3.810634 3.550358 16 H 3.765332 2.966383 3.436363 4.501233 3.615162 11 12 13 14 15 11 H 0.000000 12 H 3.094940 0.000000 13 H 3.815778 2.346016 0.000000 14 H 3.815678 4.277865 2.485005 0.000000 15 H 2.266052 3.902646 3.105372 1.763482 0.000000 16 H 3.157241 3.839752 2.576856 1.762062 1.770380 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221814 1.206315 0.155102 2 6 0 -0.604048 0.005999 -0.535532 3 6 0 -0.728007 -1.364999 0.401266 4 1 0 -0.270794 -2.260965 -0.014641 5 1 0 -0.389924 -1.176519 1.415661 6 1 0 -1.811686 -1.493605 0.377431 7 6 0 0.794176 -0.210214 -0.569683 8 6 0 1.802157 0.358979 0.315979 9 1 0 2.522490 -0.393753 0.649545 10 1 0 2.391218 1.029176 -0.337370 11 1 0 1.410781 0.944565 1.143182 12 1 0 1.156738 -0.908169 -1.322887 13 1 0 -1.093494 -0.261419 -1.471080 14 1 0 -2.297725 1.062485 0.252972 15 1 0 -0.813210 1.379075 1.150666 16 1 0 -1.059175 2.102639 -0.446268 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1995476 4.1134804 3.0849044 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.5223818969 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 2.06D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/611563/Gau-11383.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.001349 -0.001062 -0.010700 Ang= -1.24 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -196.909309902 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0051 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 0.000007611 0.000020233 0.000000881 2 6 0.000132210 0.000035358 -0.000133318 3 6 -0.000373330 0.000165359 -0.000096326 4 1 0.000084904 -0.000049507 0.000016189 5 1 0.000007233 -0.000046479 -0.000010251 6 1 0.000043766 -0.000024306 0.000051127 7 6 -0.000139205 -0.000107904 0.000025060 8 6 0.000543663 -0.000237437 0.000332183 9 1 -0.000057285 0.000014882 -0.000150970 10 1 -0.000265895 0.000165490 -0.000026045 11 1 -0.000038706 0.000002818 -0.000046140 12 1 0.000009360 0.000007089 0.000005442 13 1 0.000026886 0.000032543 -0.000008892 14 1 0.000002287 -0.000001277 0.000011424 15 1 0.000007253 0.000000241 0.000005284 16 1 0.000009247 0.000022897 0.000024352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543663 RMS 0.000133574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304802 RMS 0.000078074 Search for a local minimum. Step number 19 out of a maximum of 82 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 13 14 15 16 17 18 19 DE= -1.42D-05 DEPred=-1.08D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 2.1685D+00 4.4934D-01 Trust test= 1.31D+00 RLast= 1.50D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00045 0.00226 0.00269 0.00971 0.01840 Eigenvalues --- 0.02125 0.03743 0.04647 0.05136 0.05432 Eigenvalues --- 0.05630 0.05832 0.06599 0.07427 0.09332 Eigenvalues --- 0.13628 0.13930 0.14629 0.15439 0.16005 Eigenvalues --- 0.16046 0.16109 0.16290 0.16612 0.16700 Eigenvalues --- 0.17722 0.21883 0.25029 0.29350 0.30717 Eigenvalues --- 0.34057 0.34164 0.34706 0.34787 0.34812 Eigenvalues --- 0.34816 0.34817 0.34857 0.34888 0.34975 Eigenvalues --- 0.36313 0.38610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.51891019D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68989 -0.88790 -0.23557 0.72933 -0.24292 RFO-DIIS coefs: -0.01231 -0.03919 -0.00132 Iteration 1 RMS(Cart)= 0.01184421 RMS(Int)= 0.00010719 Iteration 2 RMS(Cart)= 0.00011288 RMS(Int)= 0.00001075 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86552 -0.00003 -0.00032 -0.00013 -0.00045 2.86507 R2 2.05958 -0.00000 -0.00006 0.00003 -0.00003 2.05955 R3 2.05967 0.00000 -0.00015 -0.00000 -0.00015 2.05952 R4 2.06274 -0.00001 0.00001 -0.00001 -0.00000 2.06274 R5 3.14660 -0.00023 0.00545 -0.00103 0.00442 3.15102 R6 2.67444 0.00016 -0.00124 0.00020 -0.00103 2.67341 R7 2.05826 0.00002 -0.00002 -0.00020 -0.00022 2.05804 R8 2.05692 0.00002 0.00034 0.00003 0.00037 2.05729 R9 2.05174 0.00004 -0.00044 0.00015 -0.00029 2.05145 R10 2.06272 -0.00000 -0.00028 0.00007 -0.00021 2.06251 R11 2.75434 -0.00002 0.00123 -0.00010 0.00113 2.75547 R12 2.05790 0.00000 -0.00011 -0.00002 -0.00014 2.05777 R13 2.06729 -0.00012 -0.00028 -0.00020 -0.00048 2.06681 R14 2.08985 0.00026 -0.00042 0.00069 0.00027 2.09013 R15 2.05307 0.00002 0.00025 -0.00025 -0.00000 2.05307 A1 1.91624 -0.00002 0.00015 -0.00006 0.00009 1.91632 A2 1.97008 0.00000 0.00030 0.00003 0.00033 1.97041 A3 1.91598 -0.00002 -0.00137 0.00005 -0.00131 1.91467 A4 1.88491 0.00000 0.00076 -0.00003 0.00073 1.88564 A5 1.88066 0.00001 0.00001 -0.00004 -0.00003 1.88063 A6 1.89359 0.00002 0.00017 0.00004 0.00021 1.89380 A7 1.94463 0.00006 -0.00128 0.00030 -0.00095 1.94368 A8 2.13462 0.00010 0.00362 -0.00008 0.00350 2.13811 A9 1.98503 -0.00006 0.00014 -0.00003 0.00008 1.98511 A10 1.53212 -0.00015 -0.00702 -0.00145 -0.00846 1.52366 A11 1.82104 0.00002 0.00108 0.00072 0.00179 1.82283 A12 1.96679 0.00001 0.00109 0.00041 0.00146 1.96825 A13 2.01696 0.00013 0.00530 -0.00016 0.00514 2.02209 A14 1.93855 -0.00005 -0.00471 0.00044 -0.00427 1.93428 A15 1.73010 0.00009 -0.00248 0.00096 -0.00152 1.72858 A16 1.94883 -0.00006 0.00038 -0.00072 -0.00033 1.94849 A17 1.88777 -0.00007 -0.00216 0.00002 -0.00213 1.88565 A18 1.92836 -0.00002 0.00360 -0.00039 0.00320 1.93156 A19 2.22550 0.00004 0.00033 -0.00001 0.00032 2.22581 A20 2.03033 -0.00003 -0.00016 0.00002 -0.00015 2.03019 A21 2.02675 -0.00001 -0.00007 -0.00002 -0.00010 2.02666 A22 1.95190 0.00021 0.00079 0.00087 0.00165 1.95355 A23 1.81939 -0.00030 0.00062 -0.00268 -0.00206 1.81732 A24 2.00867 0.00002 -0.00167 0.00121 -0.00049 2.00818 A25 1.81976 0.00006 0.00202 -0.00070 0.00133 1.82108 A26 1.95618 -0.00005 -0.00141 0.00086 -0.00058 1.95560 A27 1.89131 0.00004 0.00029 -0.00010 0.00017 1.89149 D1 -1.15185 -0.00004 0.00461 -0.00007 0.00453 -1.14732 D2 -2.92288 0.00005 0.01270 0.00163 0.01434 -2.90854 D3 0.90039 -0.00001 0.00519 0.00104 0.00622 0.90661 D4 0.95210 -0.00004 0.00588 -0.00013 0.00574 0.95784 D5 -0.81893 0.00005 0.01397 0.00158 0.01555 -0.80337 D6 3.00434 -0.00001 0.00646 0.00098 0.00743 3.01177 D7 3.06695 -0.00003 0.00533 -0.00002 0.00530 3.07225 D8 1.29592 0.00006 0.01342 0.00169 0.01512 1.31104 D9 -1.16400 0.00000 0.00590 0.00109 0.00699 -1.15700 D10 -3.10212 -0.00001 0.02342 0.00062 0.02403 -3.07809 D11 -0.85907 -0.00003 0.02425 -0.00013 0.02411 -0.83496 D12 1.16932 -0.00003 0.02531 0.00008 0.02539 1.19471 D13 -0.93776 0.00005 0.02395 -0.00005 0.02390 -0.91386 D14 1.30529 0.00003 0.02478 -0.00080 0.02399 1.32927 D15 -2.94951 0.00003 0.02585 -0.00059 0.02527 -2.92424 D16 1.03208 0.00002 0.02329 0.00004 0.02332 1.05540 D17 -3.00806 -0.00000 0.02412 -0.00071 0.02341 -2.98466 D18 -0.97967 -0.00000 0.02518 -0.00050 0.02469 -0.95499 D19 0.35111 -0.00000 -0.00056 -0.00063 -0.00120 0.34990 D20 -2.82955 -0.00001 0.00228 -0.00086 0.00140 -2.82815 D21 -1.63987 -0.00000 0.00481 0.00001 0.00483 -1.63503 D22 1.46267 -0.00001 0.00765 -0.00023 0.00743 1.47010 D23 2.81733 0.00003 0.00655 -0.00019 0.00636 2.82369 D24 -0.36332 0.00003 0.00938 -0.00042 0.00896 -0.35436 D25 2.35842 0.00005 0.00262 0.00178 0.00442 2.36284 D26 -1.96895 0.00005 0.00567 -0.00008 0.00557 -1.96338 D27 0.09994 -0.00009 0.00549 -0.00135 0.00414 0.10408 D28 -0.74418 0.00006 -0.00021 0.00202 0.00182 -0.74235 D29 1.21163 0.00006 0.00284 0.00015 0.00298 1.21461 D30 -3.00266 -0.00008 0.00267 -0.00112 0.00155 -3.00111 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.053603 0.001800 NO RMS Displacement 0.011841 0.001200 NO Predicted change in Energy=-2.725421D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037871 0.257006 -0.174038 2 6 0 -0.174177 0.112436 1.320213 3 6 0 1.217616 -0.396079 2.084879 4 1 0 1.130712 -0.583547 3.153760 5 1 0 1.656997 -1.241489 1.564577 6 1 0 1.825971 0.499559 1.947177 7 6 0 -0.818346 -1.010068 1.891547 8 6 0 -1.008351 -2.325626 1.292084 9 1 0 -0.783392 -3.131713 1.996225 10 1 0 -2.101019 -2.395636 1.135512 11 1 0 -0.515237 -2.470760 0.334941 12 1 0 -1.188106 -0.888752 2.908558 13 1 0 -0.432451 1.045651 1.818687 14 1 0 0.748060 1.060128 -0.370087 15 1 0 0.419963 -0.652124 -0.638007 16 1 0 -0.905231 0.521775 -0.655645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516130 0.000000 3 C 2.630783 1.667450 0.000000 4 H 3.602092 2.355636 1.088670 0.000000 5 H 2.808885 2.290420 1.085581 1.798712 0.000000 6 H 2.784903 2.131558 1.091433 1.764185 1.790582 7 C 2.570063 1.414706 2.135299 2.360917 2.507546 8 C 3.148663 2.576972 3.050672 3.328102 2.890274 9 H 4.107059 3.369368 3.390514 3.390698 3.116852 10 H 3.650517 3.168163 3.989093 4.219132 3.954596 11 H 2.829434 2.785675 3.220149 3.770472 2.782393 12 H 3.509726 2.133840 2.590111 2.351636 3.166278 13 H 2.194109 1.089069 2.207298 2.623011 3.108275 14 H 1.089867 2.146102 2.892729 3.907120 3.141104 15 H 1.089852 2.184532 2.848845 3.858415 2.594028 16 H 1.091554 2.146162 3.586001 4.458516 3.821452 6 7 8 9 10 6 H 0.000000 7 C 3.045404 0.000000 8 C 4.055145 1.458132 0.000000 9 H 4.471837 2.124514 1.093709 0.000000 10 H 4.945928 2.033872 1.106047 1.737463 0.000000 11 H 4.111369 2.156042 1.086438 1.807935 1.777993 12 H 3.454899 1.088922 2.170232 2.455000 2.499561 13 H 2.327058 2.092894 3.460416 4.195838 3.885010 14 H 2.616456 3.443012 4.160664 5.051368 4.725080 15 H 3.160128 2.839045 2.926763 3.812559 3.541264 16 H 3.772882 2.973597 3.451372 4.516108 3.626215 11 12 13 14 15 11 H 0.000000 12 H 3.094997 0.000000 13 H 3.817526 2.345367 0.000000 14 H 3.815778 4.277428 2.486875 0.000000 15 H 2.264656 3.901283 3.105542 1.763869 0.000000 16 H 3.176259 3.843586 2.572991 1.762027 1.770448 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238993 1.192938 0.158040 2 6 0 -0.606349 0.003237 -0.536958 3 6 0 -0.703658 -1.371215 0.402085 4 1 0 -0.216246 -2.257238 -0.001146 5 1 0 -0.384815 -1.166931 1.419480 6 1 0 -1.782581 -1.530833 0.361177 7 6 0 0.793124 -0.200787 -0.572205 8 6 0 1.797167 0.373770 0.315450 9 1 0 2.527209 -0.371749 0.643228 10 1 0 2.375290 1.055275 -0.336211 11 1 0 1.400731 0.949520 1.147133 12 1 0 1.161524 -0.890892 -1.329693 13 1 0 -1.095899 -0.270439 -1.470508 14 1 0 -2.311139 1.029925 0.266385 15 1 0 -0.823524 1.375376 1.148939 16 1 0 -1.098291 2.090330 -0.447253 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2031399 4.1155902 3.0902464 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.5729457756 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 2.04D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/611563/Gau-11383.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999980 -0.000525 -0.000727 -0.006186 Ang= -0.72 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -196.909314418 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0051 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 -0.000025458 -0.000013185 0.000127588 2 6 0.000225759 0.000064046 -0.000095648 3 6 -0.000401132 0.000117975 -0.000174456 4 1 0.000086651 -0.000025518 0.000030159 5 1 0.000042647 -0.000020976 0.000019284 6 1 0.000052362 -0.000009487 0.000057756 7 6 -0.000053404 -0.000101847 0.000127350 8 6 0.000267521 -0.000111664 0.000249122 9 1 -0.000010955 0.000045815 -0.000081701 10 1 -0.000106699 0.000061063 -0.000100387 11 1 -0.000081559 -0.000015203 -0.000079390 12 1 -0.000016666 0.000025239 -0.000026148 13 1 0.000016609 -0.000030952 -0.000019591 14 1 0.000008673 0.000002113 -0.000020799 15 1 -0.000000661 0.000000438 -0.000014457 16 1 -0.000003688 0.000012143 0.000001317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401132 RMS 0.000105214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234036 RMS 0.000051078 Search for a local minimum. Step number 20 out of a maximum of 82 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 13 14 15 16 17 18 19 20 DE= -4.52D-06 DEPred=-2.73D-06 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 8.16D-02 DXNew= 2.1685D+00 2.4487D-01 Trust test= 1.66D+00 RLast= 8.16D-02 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00027 0.00227 0.00252 0.00954 0.01980 Eigenvalues --- 0.02093 0.03721 0.04591 0.05138 0.05391 Eigenvalues --- 0.05647 0.05701 0.06618 0.07485 0.09441 Eigenvalues --- 0.12678 0.13834 0.14662 0.15501 0.15883 Eigenvalues --- 0.16020 0.16086 0.16256 0.16610 0.16756 Eigenvalues --- 0.18022 0.21709 0.25032 0.29383 0.31207 Eigenvalues --- 0.33605 0.34165 0.34685 0.34774 0.34810 Eigenvalues --- 0.34815 0.34821 0.34849 0.34863 0.34910 Eigenvalues --- 0.36508 0.38237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.24935860D-06. 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 9 DidBck=F Rises=F RFO-DIIS coefs: 1.38070 0.00480 -0.73063 0.22215 0.29883 RFO-DIIS coefs: -0.17585 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00953046 RMS(Int)= 0.00007413 Iteration 2 RMS(Cart)= 0.00007727 RMS(Int)= 0.00000675 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86507 -0.00009 -0.00042 -0.00017 -0.00059 2.86448 R2 2.05955 0.00001 -0.00003 0.00003 0.00001 2.05956 R3 2.05952 0.00001 -0.00014 0.00005 -0.00008 2.05944 R4 2.06274 0.00001 0.00001 0.00002 0.00004 2.06278 R5 3.15102 -0.00023 0.00414 -0.00165 0.00249 3.15351 R6 2.67341 0.00011 -0.00093 0.00045 -0.00048 2.67292 R7 2.05804 -0.00004 -0.00018 0.00001 -0.00018 2.05787 R8 2.05729 0.00003 0.00030 0.00007 0.00038 2.05766 R9 2.05145 0.00002 -0.00033 0.00013 -0.00020 2.05125 R10 2.06251 0.00001 -0.00020 0.00007 -0.00012 2.06239 R11 2.75547 0.00001 0.00105 -0.00017 0.00088 2.75635 R12 2.05777 -0.00002 -0.00012 -0.00004 -0.00016 2.05761 R13 2.06681 -0.00009 -0.00035 -0.00012 -0.00047 2.06634 R14 2.09013 0.00012 -0.00023 0.00034 0.00011 2.09023 R15 2.05307 0.00003 0.00010 0.00005 0.00015 2.05322 A1 1.91632 0.00003 0.00022 0.00010 0.00032 1.91664 A2 1.97041 0.00001 0.00029 0.00008 0.00037 1.97079 A3 1.91467 -0.00001 -0.00110 0.00012 -0.00098 1.91369 A4 1.88564 -0.00002 0.00056 -0.00014 0.00042 1.88606 A5 1.88063 -0.00001 -0.00003 -0.00010 -0.00014 1.88049 A6 1.89380 -0.00000 0.00007 -0.00007 -0.00000 1.89380 A7 1.94368 0.00005 -0.00090 0.00054 -0.00034 1.94334 A8 2.13811 0.00002 0.00284 -0.00044 0.00238 2.14049 A9 1.98511 -0.00002 0.00015 -0.00009 0.00004 1.98515 A10 1.52366 -0.00006 -0.00620 0.00049 -0.00569 1.51797 A11 1.82283 -0.00000 0.00125 0.00013 0.00138 1.82421 A12 1.96825 0.00001 0.00087 -0.00026 0.00061 1.96886 A13 2.02209 0.00011 0.00430 0.00002 0.00433 2.02643 A14 1.93428 0.00003 -0.00379 0.00082 -0.00297 1.93132 A15 1.72858 0.00008 -0.00163 0.00098 -0.00065 1.72793 A16 1.94849 -0.00008 0.00001 -0.00067 -0.00064 1.94785 A17 1.88565 -0.00008 -0.00182 -0.00038 -0.00219 1.88346 A18 1.93156 -0.00004 0.00293 -0.00069 0.00222 1.93379 A19 2.22581 -0.00004 0.00006 -0.00002 0.00004 2.22586 A20 2.03019 0.00000 -0.00011 -0.00002 -0.00013 2.03006 A21 2.02666 0.00004 0.00012 0.00005 0.00016 2.02682 A22 1.95355 0.00006 0.00065 0.00059 0.00123 1.95478 A23 1.81732 -0.00008 -0.00013 -0.00072 -0.00085 1.81648 A24 2.00818 0.00005 -0.00078 0.00024 -0.00056 2.00763 A25 1.82108 0.00005 0.00164 0.00006 0.00170 1.82279 A26 1.95560 -0.00002 -0.00084 0.00043 -0.00042 1.95518 A27 1.89149 -0.00008 -0.00022 -0.00079 -0.00101 1.89048 D1 -1.14732 -0.00001 0.00396 0.00048 0.00443 -1.14289 D2 -2.90854 0.00001 0.01114 -0.00033 0.01082 -2.89772 D3 0.90661 0.00000 0.00503 0.00096 0.00599 0.91260 D4 0.95784 -0.00001 0.00502 0.00042 0.00544 0.96328 D5 -0.80337 0.00002 0.01220 -0.00038 0.01182 -0.79155 D6 3.01177 0.00001 0.00609 0.00091 0.00700 3.01877 D7 3.07225 -0.00001 0.00453 0.00047 0.00499 3.07725 D8 1.31104 0.00002 0.01171 -0.00034 0.01138 1.32242 D9 -1.15700 0.00001 0.00560 0.00096 0.00656 -1.15045 D10 -3.07809 0.00000 0.01983 0.00030 0.02012 -3.05797 D11 -0.83496 0.00000 0.02013 0.00014 0.02025 -0.81471 D12 1.19471 0.00001 0.02122 0.00014 0.02136 1.21607 D13 -0.91386 0.00001 0.02000 0.00015 0.02016 -0.89370 D14 1.32927 0.00001 0.02029 -0.00001 0.02029 1.34956 D15 -2.92424 0.00001 0.02138 -0.00000 0.02139 -2.90285 D16 1.05540 -0.00000 0.01936 0.00003 0.01938 1.07478 D17 -2.98466 0.00000 0.01966 -0.00014 0.01951 -2.96514 D18 -0.95499 0.00000 0.02075 -0.00013 0.02062 -0.93437 D19 0.34990 0.00001 -0.00098 0.00067 -0.00032 0.34959 D20 -2.82815 0.00002 0.00137 0.00124 0.00261 -2.82554 D21 -1.63503 -0.00002 0.00362 -0.00022 0.00340 -1.63163 D22 1.47010 -0.00000 0.00597 0.00035 0.00633 1.47643 D23 2.82369 0.00001 0.00482 -0.00056 0.00427 2.82796 D24 -0.35436 0.00002 0.00718 0.00002 0.00719 -0.34717 D25 2.36284 0.00002 0.00350 0.00045 0.00396 2.36680 D26 -1.96338 0.00006 0.00563 0.00039 0.00602 -1.95736 D27 0.10408 -0.00006 0.00484 -0.00093 0.00391 0.10800 D28 -0.74235 0.00001 0.00116 -0.00012 0.00104 -0.74131 D29 1.21461 0.00005 0.00329 -0.00018 0.00310 1.21771 D30 -3.00111 -0.00007 0.00250 -0.00150 0.00100 -3.00012 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.042614 0.001800 NO RMS Displacement 0.009529 0.001200 NO Predicted change in Energy=-1.565279D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037206 0.257663 -0.176473 2 6 0 -0.176056 0.114460 1.317421 3 6 0 1.214854 -0.399296 2.083062 4 1 0 1.126842 -0.606098 3.148484 5 1 0 1.659925 -1.233256 1.549507 6 1 0 1.817954 0.502580 1.964853 7 6 0 -0.817378 -1.007475 1.892433 8 6 0 -1.004600 -2.325830 1.297123 9 1 0 -0.781785 -3.129839 2.003935 10 1 0 -2.096623 -2.395431 1.135550 11 1 0 -0.508020 -2.473674 0.342100 12 1 0 -1.189584 -0.882707 2.908044 13 1 0 -0.432635 1.048416 1.815178 14 1 0 0.753817 1.055043 -0.372617 15 1 0 0.411046 -0.654476 -0.641151 16 1 0 -0.904083 0.530681 -0.657067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515818 0.000000 3 C 2.631340 1.668767 0.000000 4 H 3.603987 2.359987 1.088869 0.000000 5 H 2.799118 2.289329 1.085476 1.798397 0.000000 6 H 2.795768 2.132107 1.091368 1.762891 1.791818 7 C 2.571237 1.414451 2.129833 2.349204 2.511097 8 C 3.151393 2.577190 3.042237 3.305762 2.890867 9 H 4.110972 3.371006 3.383591 3.364836 3.124977 10 H 3.648772 3.165629 3.980982 4.200517 3.953943 11 H 2.833089 2.785658 3.209718 3.746520 2.774249 12 H 3.509943 2.133463 2.587586 2.345241 3.176195 13 H 2.193789 1.088976 2.209491 2.635733 3.107316 14 H 1.089871 2.146063 2.891024 3.911098 3.122804 15 H 1.089808 2.184480 2.851765 3.856947 2.587212 16 H 1.091574 2.145195 3.586510 4.460845 3.815046 6 7 8 9 10 6 H 0.000000 7 C 3.038171 0.000000 8 C 4.051244 1.458597 0.000000 9 H 4.467061 2.125589 1.093462 0.000000 10 H 4.940660 2.033657 1.106103 1.738462 0.000000 11 H 4.111152 2.156149 1.086518 1.807538 1.777455 12 H 3.442951 1.088839 2.170689 2.456281 2.500558 13 H 2.320665 2.093008 3.461366 4.197064 3.884692 14 H 2.627045 3.442831 4.160572 5.051664 4.722853 15 H 3.179532 2.837725 2.924788 3.814020 3.532137 16 H 3.779515 2.978824 3.462458 4.527172 3.632871 11 12 13 14 15 11 H 0.000000 12 H 3.095122 0.000000 13 H 3.818476 2.344475 0.000000 14 H 3.815088 4.277198 2.488806 0.000000 15 H 2.262951 3.900115 3.105671 1.764102 0.000000 16 H 3.190823 3.845672 2.569495 1.761959 1.770428 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250364 1.183809 0.160027 2 6 0 -0.608040 0.001297 -0.537676 3 6 0 -0.687144 -1.375075 0.402604 4 1 0 -0.176675 -2.253272 0.010396 5 1 0 -0.385318 -1.159731 1.422794 6 1 0 -1.761548 -1.558471 0.346871 7 6 0 0.792314 -0.194563 -0.574015 8 6 0 1.793771 0.383504 0.315044 9 1 0 2.530965 -0.356712 0.637979 10 1 0 2.363119 1.074636 -0.334297 11 1 0 1.393768 0.951466 1.150470 12 1 0 1.164456 -0.878295 -1.335323 13 1 0 -1.097454 -0.276470 -1.469978 14 1 0 -2.319538 1.007678 0.276915 15 1 0 -0.829358 1.374132 1.147048 16 1 0 -1.125641 2.081212 -0.448780 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2059275 4.1170218 3.0939698 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6090587088 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 2.02D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/611563/Gau-11383.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999991 -0.000368 -0.000476 -0.004221 Ang= -0.49 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -196.909316450 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0051 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 -0.000031306 -0.000028190 0.000110062 2 6 0.000212384 0.000035385 0.000019220 3 6 -0.000308438 0.000108708 -0.000188086 4 1 0.000047403 -0.000020769 0.000033585 5 1 0.000005950 -0.000022718 0.000021922 6 1 0.000050138 0.000002743 0.000060260 7 6 -0.000045098 -0.000053780 0.000095591 8 6 0.000155704 -0.000009025 0.000058075 9 1 -0.000009563 0.000038494 -0.000015798 10 1 -0.000025378 0.000004473 -0.000060923 11 1 -0.000074851 -0.000024049 -0.000045473 12 1 0.000010217 0.000015649 -0.000005998 13 1 0.000011490 -0.000055627 -0.000041510 14 1 0.000010166 0.000002335 -0.000022065 15 1 -0.000001970 0.000002327 -0.000013429 16 1 -0.000006846 0.000004045 -0.000005433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308438 RMS 0.000075878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226118 RMS 0.000040855 Search for a local minimum. Step number 21 out of a maximum of 82 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 14 15 16 17 18 19 20 21 DE= -2.03D-06 DEPred=-1.57D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 6.80D-02 DXNew= 2.1685D+00 2.0389D-01 Trust test= 1.30D+00 RLast= 6.80D-02 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 -1 -1 1 1 ITU= 0 Eigenvalues --- 0.00020 0.00230 0.00239 0.00963 0.01900 Eigenvalues --- 0.02147 0.03699 0.04508 0.05096 0.05334 Eigenvalues --- 0.05657 0.05767 0.06680 0.07462 0.09363 Eigenvalues --- 0.10666 0.13689 0.14932 0.15365 0.15989 Eigenvalues --- 0.16077 0.16099 0.16268 0.16727 0.16923 Eigenvalues --- 0.18275 0.21325 0.24665 0.28978 0.31770 Eigenvalues --- 0.33202 0.34246 0.34640 0.34750 0.34806 Eigenvalues --- 0.34814 0.34817 0.34841 0.34874 0.34961 Eigenvalues --- 0.36064 0.39006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.33168046D-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: 1.82939 -0.64078 -0.51675 0.62522 -0.23671 RFO-DIIS coefs: -0.06038 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00660914 RMS(Int)= 0.00003545 Iteration 2 RMS(Cart)= 0.00003698 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86448 -0.00007 -0.00059 0.00004 -0.00054 2.86394 R2 2.05956 0.00001 0.00003 0.00001 0.00004 2.05959 R3 2.05944 0.00000 -0.00006 0.00001 -0.00005 2.05939 R4 2.06278 0.00001 0.00005 0.00000 0.00005 2.06283 R5 3.15351 -0.00023 0.00119 -0.00095 0.00024 3.15375 R6 2.67292 0.00003 -0.00022 0.00010 -0.00013 2.67280 R7 2.05787 -0.00007 -0.00018 -0.00009 -0.00027 2.05760 R8 2.05766 0.00003 0.00029 0.00010 0.00039 2.05805 R9 2.05125 0.00001 -0.00010 0.00001 -0.00009 2.05116 R10 2.06239 0.00002 -0.00003 0.00005 0.00002 2.06241 R11 2.75635 0.00001 0.00063 -0.00009 0.00054 2.75689 R12 2.05761 -0.00001 -0.00014 0.00002 -0.00012 2.05749 R13 2.06634 -0.00004 -0.00030 -0.00000 -0.00031 2.06604 R14 2.09023 0.00003 0.00003 0.00002 0.00005 2.09028 R15 2.05322 0.00001 0.00006 0.00000 0.00006 2.05328 A1 1.91664 0.00003 0.00036 0.00005 0.00041 1.91706 A2 1.97079 0.00001 0.00032 -0.00003 0.00029 1.97108 A3 1.91369 -0.00000 -0.00065 0.00005 -0.00060 1.91310 A4 1.88606 -0.00002 0.00021 -0.00007 0.00014 1.88619 A5 1.88049 -0.00001 -0.00016 -0.00001 -0.00017 1.88032 A6 1.89380 -0.00001 -0.00010 0.00001 -0.00009 1.89371 A7 1.94334 0.00005 0.00008 0.00013 0.00021 1.94356 A8 2.14049 -0.00001 0.00156 -0.00034 0.00121 2.14170 A9 1.98515 -0.00001 0.00005 -0.00007 -0.00002 1.98513 A10 1.51797 -0.00005 -0.00416 0.00016 -0.00400 1.51397 A11 1.82421 -0.00000 0.00104 0.00023 0.00127 1.82548 A12 1.96886 0.00002 0.00034 0.00009 0.00042 1.96928 A13 2.02643 0.00005 0.00294 0.00012 0.00307 2.02949 A14 1.93132 0.00000 -0.00176 -0.00014 -0.00189 1.92942 A15 1.72793 0.00009 -0.00008 0.00066 0.00058 1.72851 A16 1.94785 -0.00005 -0.00068 -0.00032 -0.00100 1.94685 A17 1.88346 -0.00007 -0.00164 -0.00034 -0.00198 1.88148 A18 1.93379 -0.00002 0.00134 0.00011 0.00146 1.93524 A19 2.22586 -0.00007 -0.00000 -0.00018 -0.00018 2.22568 A20 2.03006 0.00002 -0.00010 0.00006 -0.00004 2.03002 A21 2.02682 0.00005 0.00015 0.00010 0.00025 2.02708 A22 1.95478 -0.00002 0.00062 -0.00017 0.00044 1.95522 A23 1.81648 -0.00000 -0.00045 0.00010 -0.00036 1.81612 A24 2.00763 0.00007 -0.00008 0.00010 0.00002 2.00765 A25 1.82279 0.00001 0.00102 -0.00008 0.00094 1.82373 A26 1.95518 0.00000 -0.00017 0.00007 -0.00010 1.95507 A27 1.89048 -0.00008 -0.00092 -0.00003 -0.00095 1.88953 D1 -1.14289 -0.00002 0.00335 -0.00013 0.00322 -1.13967 D2 -2.89772 0.00001 0.00788 -0.00026 0.00762 -2.89010 D3 0.91260 0.00001 0.00478 0.00021 0.00499 0.91759 D4 0.96328 -0.00001 0.00409 -0.00021 0.00388 0.96716 D5 -0.79155 0.00002 0.00861 -0.00033 0.00828 -0.78327 D6 3.01877 0.00001 0.00552 0.00013 0.00565 3.02442 D7 3.07725 -0.00002 0.00372 -0.00018 0.00353 3.08078 D8 1.32242 0.00001 0.00824 -0.00030 0.00794 1.33035 D9 -1.15045 0.00001 0.00515 0.00016 0.00530 -1.14514 D10 -3.05797 0.00002 0.01402 0.00041 0.01443 -3.04354 D11 -0.81471 0.00000 0.01399 -0.00006 0.01393 -0.80078 D12 1.21607 0.00002 0.01482 0.00035 0.01517 1.23124 D13 -0.89370 -0.00000 0.01392 0.00013 0.01405 -0.87964 D14 1.34956 -0.00002 0.01389 -0.00034 0.01355 1.36311 D15 -2.90285 0.00000 0.01472 0.00007 0.01480 -2.88805 D16 1.07478 0.00001 0.01324 0.00028 0.01352 1.08830 D17 -2.96514 -0.00001 0.01321 -0.00020 0.01302 -2.95213 D18 -0.93437 0.00001 0.01405 0.00022 0.01426 -0.92011 D19 0.34959 0.00001 -0.00040 0.00058 0.00018 0.34976 D20 -2.82554 0.00001 0.00142 0.00006 0.00149 -2.82405 D21 -1.63163 -0.00002 0.00197 0.00039 0.00236 -1.62927 D22 1.47643 -0.00002 0.00379 -0.00012 0.00367 1.48010 D23 2.82796 0.00000 0.00257 0.00007 0.00263 2.83059 D24 -0.34717 0.00000 0.00439 -0.00045 0.00394 -0.34323 D25 2.36680 0.00001 0.00203 -0.00024 0.00179 2.36859 D26 -1.95736 0.00002 0.00324 -0.00035 0.00289 -1.95447 D27 0.10800 -0.00004 0.00178 -0.00027 0.00151 0.10950 D28 -0.74131 0.00001 0.00021 0.00027 0.00049 -0.74082 D29 1.21771 0.00002 0.00142 0.00016 0.00159 1.21930 D30 -3.00012 -0.00004 -0.00004 0.00024 0.00020 -2.99992 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.029232 0.001800 NO RMS Displacement 0.006609 0.001200 NO Predicted change in Energy=-6.263490D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036673 0.257951 -0.178111 2 6 0 -0.176985 0.116038 1.315556 3 6 0 1.212395 -0.401309 2.081830 4 1 0 1.123424 -0.621567 3.144683 5 1 0 1.661328 -1.227586 1.539721 6 1 0 1.812794 0.504131 1.977845 7 6 0 -0.816599 -1.005533 1.893010 8 6 0 -1.001737 -2.325662 1.300282 9 1 0 -0.779581 -3.128077 2.008861 10 1 0 -2.093365 -2.395734 1.136090 11 1 0 -0.503637 -2.475200 0.346277 12 1 0 -1.190101 -0.878642 2.907814 13 1 0 -0.432633 1.050497 1.812533 14 1 0 0.757956 1.050976 -0.374895 15 1 0 0.404297 -0.656432 -0.643281 16 1 0 -0.903349 0.536910 -0.657834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515530 0.000000 3 C 2.631403 1.668892 0.000000 4 H 3.604933 2.362378 1.089075 0.000000 5 H 2.792359 2.288005 1.085429 1.797916 0.000000 6 H 2.804167 2.132712 1.091380 1.761799 1.792690 7 C 2.571772 1.414384 2.125455 2.340471 2.512816 8 C 3.152618 2.577275 3.035841 3.289690 2.890504 9 H 4.112700 3.371657 3.377655 3.345760 3.128896 10 H 3.647772 3.164446 3.974948 4.186866 3.952874 11 H 2.834967 2.785807 3.202802 3.730196 2.769102 12 H 3.509951 2.133326 2.584973 2.339785 3.181837 13 H 2.193409 1.088833 2.210515 2.644189 3.106245 14 H 1.089891 2.146124 2.889835 3.913872 3.110254 15 H 1.089783 2.184408 2.853829 3.855778 2.582990 16 H 1.091602 2.144530 3.586417 4.461952 3.810546 6 7 8 9 10 6 H 0.000000 7 C 3.033148 0.000000 8 C 4.048259 1.458884 0.000000 9 H 4.462544 2.126025 1.093300 0.000000 10 H 4.937190 2.033647 1.106130 1.738989 0.000000 11 H 4.111481 2.156444 1.086550 1.807368 1.776895 12 H 3.434280 1.088775 2.171061 2.456949 2.501292 13 H 2.316848 2.093124 3.461897 4.197546 3.884857 14 H 2.635737 3.442652 4.159859 5.050821 4.721538 15 H 3.193911 2.836411 2.922447 3.813718 3.525570 16 H 3.784879 2.982191 3.469614 4.534171 3.637953 11 12 13 14 15 11 H 0.000000 12 H 3.095433 0.000000 13 H 3.819096 2.344137 0.000000 14 H 3.813873 4.277211 2.490451 0.000000 15 H 2.260859 3.898943 3.105653 1.764186 0.000000 16 H 3.200127 3.847059 2.566722 1.761890 1.770372 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257890 1.177481 0.161180 2 6 0 -0.609515 -0.000513 -0.537942 3 6 0 -0.675485 -1.377236 0.403056 4 1 0 -0.149059 -2.249724 0.018704 5 1 0 -0.384996 -1.154540 1.424907 6 1 0 -1.746237 -1.578167 0.338031 7 6 0 0.791549 -0.190533 -0.575262 8 6 0 1.791052 0.390445 0.314570 9 1 0 2.532630 -0.346299 0.634846 10 1 0 2.355065 1.087222 -0.333438 11 1 0 1.388927 0.954154 1.151899 12 1 0 1.166186 -0.870477 -1.338646 13 1 0 -1.098882 -0.281088 -1.469260 14 1 0 -2.324869 0.992720 0.284797 15 1 0 -0.832608 1.373940 1.145135 16 1 0 -1.144430 2.074396 -0.450592 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2089785 4.1192747 3.0972585 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6505795579 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 2.01D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/611563/Gau-11383.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 -0.000092 -0.000383 -0.002922 Ang= -0.34 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. SCF Done: E(RB3LYP) = -196.909317547 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0051 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 -0.000017250 -0.000013275 0.000022439 2 6 0.000098637 -0.000012644 0.000065877 3 6 -0.000081087 0.000040603 -0.000108833 4 1 0.000014619 -0.000006281 0.000017744 5 1 -0.000004815 -0.000003402 0.000012175 6 1 0.000010716 0.000003975 0.000036030 7 6 -0.000020686 0.000000076 0.000035978 8 6 0.000021438 0.000031132 -0.000028649 9 1 -0.000003511 0.000007570 0.000012561 10 1 0.000017302 -0.000018981 -0.000016168 11 1 -0.000032086 -0.000011175 -0.000010507 12 1 -0.000001869 0.000005211 -0.000003356 13 1 -0.000002100 -0.000024881 -0.000024421 14 1 0.000004478 0.000001317 -0.000004938 15 1 0.000000335 0.000003181 -0.000004339 16 1 -0.000004121 -0.000002425 -0.000001594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108833 RMS 0.000030687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082124 RMS 0.000016372 Search for a local minimum. Step number 22 out of a maximum of 82 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 15 16 17 18 19 20 21 22 DE= -1.10D-06 DEPred=-6.26D-07 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 4.70D-02 DXNew= 2.1685D+00 1.4085D-01 Trust test= 1.75D+00 RLast= 4.70D-02 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 -1 -1 1 ITU= 1 0 Eigenvalues --- 0.00018 0.00230 0.00257 0.00954 0.01823 Eigenvalues --- 0.02166 0.03674 0.04437 0.04869 0.05316 Eigenvalues --- 0.05659 0.05779 0.06733 0.07509 0.09498 Eigenvalues --- 0.09950 0.13664 0.15093 0.15231 0.16022 Eigenvalues --- 0.16083 0.16125 0.16272 0.16723 0.16935 Eigenvalues --- 0.17693 0.21305 0.22948 0.29007 0.31206 Eigenvalues --- 0.33303 0.34254 0.34555 0.34745 0.34807 Eigenvalues --- 0.34813 0.34815 0.34849 0.34877 0.35041 Eigenvalues --- 0.35459 0.38904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.27162240D-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: 1.19239 0.05280 -0.45162 0.26181 -0.05538 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00230249 RMS(Int)= 0.00000541 Iteration 2 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86394 -0.00001 -0.00017 0.00006 -0.00011 2.86383 R2 2.05959 0.00000 0.00001 0.00001 0.00002 2.05961 R3 2.05939 0.00000 -0.00001 0.00000 -0.00001 2.05938 R4 2.06283 0.00000 0.00002 -0.00001 0.00001 2.06284 R5 3.15375 -0.00008 0.00040 -0.00093 -0.00053 3.15322 R6 2.67280 -0.00001 -0.00009 0.00017 0.00007 2.67287 R7 2.05760 -0.00003 -0.00007 -0.00003 -0.00010 2.05749 R8 2.05805 0.00002 0.00012 0.00005 0.00017 2.05823 R9 2.05116 -0.00001 -0.00006 0.00003 -0.00003 2.05114 R10 2.06241 0.00001 -0.00001 0.00004 0.00002 2.06243 R11 2.75689 0.00001 0.00023 -0.00008 0.00014 2.75703 R12 2.05749 -0.00000 -0.00005 0.00002 -0.00003 2.05746 R13 2.06604 0.00000 -0.00009 0.00003 -0.00007 2.06597 R14 2.09028 -0.00001 -0.00006 0.00006 -0.00001 2.09027 R15 2.05328 -0.00000 0.00005 -0.00005 0.00000 2.05328 A1 1.91706 0.00001 0.00015 -0.00004 0.00011 1.91716 A2 1.97108 0.00000 0.00011 -0.00002 0.00009 1.97117 A3 1.91310 -0.00000 -0.00022 0.00008 -0.00014 1.91295 A4 1.88619 -0.00001 0.00006 -0.00007 -0.00001 1.88619 A5 1.88032 -0.00000 -0.00005 0.00003 -0.00003 1.88029 A6 1.89371 -0.00000 -0.00005 0.00003 -0.00002 1.89369 A7 1.94356 -0.00000 -0.00001 0.00016 0.00015 1.94371 A8 2.14170 -0.00002 0.00043 -0.00025 0.00018 2.14187 A9 1.98513 0.00001 0.00001 -0.00013 -0.00012 1.98501 A10 1.51397 0.00002 -0.00121 0.00043 -0.00078 1.51319 A11 1.82548 0.00000 0.00039 0.00017 0.00055 1.82604 A12 1.96928 0.00000 0.00010 -0.00010 0.00000 1.96928 A13 2.02949 0.00001 0.00110 -0.00018 0.00092 2.03041 A14 1.92942 0.00000 -0.00070 0.00013 -0.00056 1.92886 A15 1.72851 0.00003 -0.00003 0.00061 0.00058 1.72909 A16 1.94685 -0.00001 -0.00023 -0.00028 -0.00050 1.94635 A17 1.88148 -0.00003 -0.00067 -0.00014 -0.00081 1.88067 A18 1.93524 -0.00000 0.00057 -0.00007 0.00050 1.93574 A19 2.22568 -0.00003 -0.00006 -0.00006 -0.00012 2.22555 A20 2.03002 0.00001 -0.00000 0.00002 0.00001 2.03003 A21 2.02708 0.00002 0.00009 0.00003 0.00012 2.02720 A22 1.95522 -0.00003 0.00009 -0.00004 0.00005 1.95527 A23 1.81612 0.00003 0.00018 -0.00020 -0.00002 1.81610 A24 2.00765 0.00003 -0.00017 0.00028 0.00011 2.00775 A25 1.82373 -0.00001 0.00048 -0.00030 0.00018 1.82391 A26 1.95507 0.00001 -0.00012 0.00016 0.00003 1.95511 A27 1.88953 -0.00004 -0.00038 0.00001 -0.00037 1.88916 D1 -1.13967 0.00000 0.00104 -0.00035 0.00069 -1.13898 D2 -2.89010 -0.00001 0.00239 -0.00089 0.00150 -2.88860 D3 0.91759 0.00001 0.00154 -0.00011 0.00143 0.91902 D4 0.96716 0.00000 0.00130 -0.00048 0.00082 0.96798 D5 -0.78327 -0.00001 0.00265 -0.00102 0.00163 -0.78164 D6 3.02442 0.00001 0.00180 -0.00024 0.00156 3.02598 D7 3.08078 -0.00000 0.00115 -0.00040 0.00075 3.08153 D8 1.33035 -0.00001 0.00250 -0.00094 0.00156 1.33191 D9 -1.14514 0.00000 0.00165 -0.00016 0.00149 -1.14365 D10 -3.04354 0.00001 0.00520 0.00056 0.00576 -3.03777 D11 -0.80078 0.00000 0.00520 0.00014 0.00534 -0.79544 D12 1.23124 0.00002 0.00557 0.00042 0.00599 1.23723 D13 -0.87964 -0.00001 0.00514 0.00051 0.00565 -0.87400 D14 1.36311 -0.00001 0.00514 0.00009 0.00522 1.36833 D15 -2.88805 0.00000 0.00551 0.00037 0.00588 -2.88218 D16 1.08830 0.00000 0.00495 0.00053 0.00547 1.09378 D17 -2.95213 -0.00000 0.00494 0.00011 0.00505 -2.94708 D18 -0.92011 0.00001 0.00531 0.00039 0.00570 -0.91440 D19 0.34976 0.00000 0.00015 0.00025 0.00040 0.35016 D20 -2.82405 0.00001 0.00090 -0.00016 0.00074 -2.82331 D21 -1.62927 0.00000 0.00088 -0.00018 0.00070 -1.62857 D22 1.48010 0.00000 0.00163 -0.00058 0.00105 1.48114 D23 2.83059 -0.00001 0.00096 -0.00053 0.00043 2.83102 D24 -0.34323 -0.00001 0.00171 -0.00094 0.00077 -0.34246 D25 2.36859 0.00000 0.00051 -0.00026 0.00025 2.36884 D26 -1.95447 -0.00000 0.00120 -0.00073 0.00047 -1.95400 D27 0.10950 -0.00001 0.00075 -0.00070 0.00005 0.10955 D28 -0.74082 0.00000 -0.00024 0.00015 -0.00010 -0.74092 D29 1.21930 -0.00000 0.00045 -0.00032 0.00013 1.21943 D30 -2.99992 -0.00001 -0.00000 -0.00029 -0.00029 -3.00020 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.010583 0.001800 NO RMS Displacement 0.002303 0.001200 NO Predicted change in Energy=-1.565973D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036575 0.257789 -0.178612 2 6 0 -0.176930 0.116410 1.315069 3 6 0 1.211838 -0.401688 2.081335 4 1 0 1.122377 -0.627167 3.143146 5 1 0 1.662598 -1.224909 1.536129 6 1 0 1.811106 0.505144 1.983010 7 6 0 -0.816418 -1.004916 1.893230 8 6 0 -1.001131 -2.325508 1.301217 9 1 0 -0.779159 -3.127462 2.010320 10 1 0 -2.092655 -2.395727 1.136424 11 1 0 -0.502822 -2.475610 0.347407 12 1 0 -1.190384 -0.877303 2.907757 13 1 0 -0.432493 1.051068 1.811599 14 1 0 0.758939 1.049741 -0.375797 15 1 0 0.402664 -0.657175 -0.643833 16 1 0 -0.903224 0.538075 -0.658017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515471 0.000000 3 C 2.631257 1.668612 0.000000 4 H 3.605022 2.362831 1.089168 0.000000 5 H 2.789746 2.287328 1.085416 1.797676 0.000000 6 H 2.807624 2.132967 1.091391 1.761361 1.792998 7 C 2.571877 1.414421 2.124404 2.337501 2.514248 8 C 3.152800 2.577298 3.034287 3.284258 2.891705 9 H 4.113000 3.371759 3.376234 3.339253 3.131573 10 H 3.647477 3.164293 3.973503 4.182245 3.953797 11 H 2.835333 2.785883 3.201205 3.724804 2.768819 12 H 3.509919 2.133356 2.584541 2.338127 3.184604 13 H 2.193229 1.088779 2.210674 2.647094 3.105698 14 H 1.089899 2.146156 2.889509 3.914980 3.105816 15 H 1.089776 2.184413 2.854221 3.854880 2.581083 16 H 1.091610 2.144382 3.586181 4.462028 3.808653 6 7 8 9 10 6 H 0.000000 7 C 3.031868 0.000000 8 C 4.047976 1.458960 0.000000 9 H 4.461620 2.126100 1.093265 0.000000 10 H 4.936711 2.033689 1.106125 1.739081 0.000000 11 H 4.112706 2.156584 1.086552 1.807361 1.776654 12 H 3.431509 1.088760 2.171195 2.457177 2.501465 13 H 2.315415 2.093115 3.461951 4.197592 3.884893 14 H 2.639623 3.442652 4.159631 5.050577 4.721192 15 H 3.199218 2.836156 2.921848 3.813601 3.523989 16 H 3.787307 2.982821 3.471065 4.535590 3.638951 11 12 13 14 15 11 H 0.000000 12 H 3.095596 0.000000 13 H 3.819196 2.344050 0.000000 14 H 3.813550 4.277275 2.490826 0.000000 15 H 2.260347 3.898724 3.105596 1.764182 0.000000 16 H 3.202108 3.847142 2.565883 1.761884 1.770358 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259504 1.176083 0.161385 2 6 0 -0.609909 -0.001069 -0.537895 3 6 0 -0.672910 -1.377531 0.403195 4 1 0 -0.141003 -2.248200 0.022016 5 1 0 -0.387031 -1.152572 1.425836 6 1 0 -1.742310 -1.584313 0.334203 7 6 0 0.791372 -0.189690 -0.575581 8 6 0 1.790396 0.391975 0.314465 9 1 0 2.532935 -0.344005 0.634150 10 1 0 2.353263 1.090010 -0.333177 11 1 0 1.387859 0.954849 1.152160 12 1 0 1.166569 -0.868633 -1.339559 13 1 0 -1.099209 -0.282074 -1.469056 14 1 0 -2.325996 0.989527 0.286575 15 1 0 -0.833264 1.374042 1.144616 16 1 0 -1.148484 2.072766 -0.451188 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2100257 4.1199057 3.0981453 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6628462128 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 2.01D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/611563/Gau-11383.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000013 -0.000053 -0.000668 Ang= 0.08 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) = -196.909317797 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0051 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 -0.000011007 -0.000003896 -0.000010228 2 6 0.000035137 -0.000028924 0.000053678 3 6 0.000016862 0.000024708 -0.000048329 4 1 0.000007579 -0.000002516 0.000009448 5 1 -0.000022656 -0.000001990 0.000001190 6 1 -0.000002096 0.000000416 0.000024024 7 6 -0.000018223 0.000004556 -0.000006437 8 6 -0.000009374 0.000041375 -0.000035533 9 1 -0.000001813 -0.000004450 0.000015594 10 1 0.000016648 -0.000017612 0.000004311 11 1 -0.000005316 -0.000002509 0.000002406 12 1 -0.000002388 -0.000001648 -0.000001686 13 1 -0.000004706 -0.000007647 -0.000010038 14 1 0.000001667 0.000000296 0.000002420 15 1 0.000000190 0.000001259 0.000000337 16 1 -0.000000504 -0.000001417 -0.000001156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053678 RMS 0.000017232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026499 RMS 0.000009820 Search for a local minimum. Step number 23 out of a maximum of 82 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 15 16 17 18 19 20 21 22 23 DE= -2.51D-07 DEPred=-1.57D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 1.74D-02 DXMaxT set to 1.29D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 -1 -1 ITU= 1 1 0 Eigenvalues --- 0.00017 0.00230 0.00263 0.00928 0.01370 Eigenvalues --- 0.02185 0.03670 0.04326 0.04896 0.05348 Eigenvalues --- 0.05664 0.05852 0.06411 0.07540 0.09331 Eigenvalues --- 0.10464 0.13609 0.14718 0.15819 0.16042 Eigenvalues --- 0.16086 0.16173 0.16203 0.16716 0.16984 Eigenvalues --- 0.17408 0.21586 0.22796 0.29219 0.31253 Eigenvalues --- 0.33490 0.34132 0.34572 0.34747 0.34805 Eigenvalues --- 0.34814 0.34816 0.34851 0.34887 0.34958 Eigenvalues --- 0.35907 0.38648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.22951034D-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. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.60075 -0.40081 -0.28143 -0.11714 0.25924 RFO-DIIS coefs: -0.06060 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00099393 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86383 0.00001 -0.00005 0.00010 0.00005 2.86388 R2 2.05961 0.00000 0.00002 -0.00001 0.00001 2.05962 R3 2.05938 -0.00000 0.00000 -0.00001 -0.00000 2.05937 R4 2.06284 0.00000 0.00002 -0.00002 0.00000 2.06285 R5 3.15322 -0.00001 -0.00063 0.00008 -0.00056 3.15266 R6 2.67287 -0.00001 0.00008 -0.00001 0.00008 2.67295 R7 2.05749 -0.00001 -0.00008 0.00002 -0.00006 2.05744 R8 2.05823 0.00001 0.00012 -0.00001 0.00011 2.05834 R9 2.05114 -0.00001 -0.00002 -0.00001 -0.00003 2.05111 R10 2.06243 -0.00000 0.00003 -0.00003 0.00001 2.06244 R11 2.75703 -0.00001 0.00005 -0.00006 -0.00001 2.75703 R12 2.05746 -0.00000 -0.00002 0.00001 -0.00001 2.05745 R13 2.06597 0.00001 0.00001 0.00003 0.00004 2.06601 R14 2.09027 -0.00002 -0.00011 0.00003 -0.00008 2.09019 R15 2.05328 -0.00000 0.00001 -0.00002 -0.00001 2.05327 A1 1.91716 -0.00000 0.00011 -0.00011 0.00000 1.91716 A2 1.97117 -0.00000 0.00005 -0.00003 0.00001 1.97118 A3 1.91295 0.00000 -0.00001 0.00003 0.00002 1.91297 A4 1.88619 0.00000 -0.00006 0.00002 -0.00004 1.88614 A5 1.88029 0.00000 -0.00003 0.00004 0.00002 1.88031 A6 1.89369 -0.00000 -0.00006 0.00005 -0.00001 1.89368 A7 1.94371 -0.00002 0.00018 -0.00013 0.00004 1.94375 A8 2.14187 -0.00002 -0.00017 0.00000 -0.00017 2.14171 A9 1.98501 0.00001 -0.00008 -0.00005 -0.00012 1.98489 A10 1.51319 0.00003 0.00001 0.00016 0.00017 1.51336 A11 1.82604 0.00000 0.00031 0.00007 0.00038 1.82641 A12 1.96928 0.00000 -0.00007 -0.00000 -0.00007 1.96921 A13 2.03041 0.00001 0.00035 -0.00002 0.00033 2.03074 A14 1.92886 -0.00003 -0.00016 -0.00023 -0.00039 1.92847 A15 1.72909 0.00002 0.00049 0.00006 0.00055 1.72965 A16 1.94635 0.00000 -0.00032 0.00002 -0.00030 1.94605 A17 1.88067 -0.00002 -0.00050 0.00006 -0.00044 1.88023 A18 1.93574 0.00001 0.00022 0.00015 0.00037 1.93611 A19 2.22555 -0.00001 -0.00015 0.00003 -0.00012 2.22543 A20 2.03003 0.00001 0.00004 0.00001 0.00006 2.03009 A21 2.02720 0.00001 0.00011 -0.00004 0.00006 2.02726 A22 1.95527 -0.00002 -0.00026 0.00004 -0.00021 1.95506 A23 1.81610 0.00002 0.00042 -0.00011 0.00031 1.81641 A24 2.00775 0.00001 0.00006 0.00000 0.00006 2.00781 A25 1.82391 -0.00001 0.00006 -0.00013 -0.00007 1.82384 A26 1.95511 0.00000 0.00002 -0.00001 0.00001 1.95512 A27 1.88916 -0.00001 -0.00028 0.00019 -0.00008 1.88908 D1 -1.13898 0.00001 0.00010 0.00005 0.00014 -1.13883 D2 -2.88860 -0.00001 0.00005 -0.00007 -0.00002 -2.88862 D3 0.91902 0.00000 0.00057 0.00001 0.00057 0.91959 D4 0.96798 0.00000 0.00013 -0.00003 0.00010 0.96808 D5 -0.78164 -0.00001 0.00008 -0.00014 -0.00007 -0.78171 D6 3.02598 0.00000 0.00060 -0.00007 0.00053 3.02651 D7 3.08153 0.00000 0.00007 0.00004 0.00011 3.08164 D8 1.33191 -0.00001 0.00002 -0.00007 -0.00005 1.33186 D9 -1.14365 0.00000 0.00054 0.00000 0.00054 -1.14311 D10 -3.03777 0.00001 0.00262 0.00005 0.00267 -3.03510 D11 -0.79544 -0.00000 0.00232 -0.00015 0.00217 -0.79328 D12 1.23723 0.00001 0.00276 -0.00004 0.00271 1.23994 D13 -0.87400 -0.00000 0.00247 0.00010 0.00257 -0.87143 D14 1.36833 -0.00001 0.00217 -0.00011 0.00207 1.37040 D15 -2.88218 0.00000 0.00261 0.00001 0.00261 -2.87957 D16 1.09378 0.00001 0.00241 0.00014 0.00255 1.09633 D17 -2.94708 -0.00000 0.00212 -0.00006 0.00205 -2.94503 D18 -0.91440 0.00001 0.00255 0.00005 0.00260 -0.91181 D19 0.35016 0.00000 0.00048 0.00032 0.00080 0.35095 D20 -2.82331 0.00000 0.00054 0.00014 0.00068 -2.82263 D21 -1.62857 0.00001 0.00030 0.00037 0.00067 -1.62791 D22 1.48114 0.00001 0.00036 0.00019 0.00055 1.48169 D23 2.83102 -0.00000 -0.00004 0.00023 0.00019 2.83121 D24 -0.34246 -0.00001 0.00002 0.00005 0.00007 -0.34238 D25 2.36884 -0.00000 -0.00058 0.00000 -0.00058 2.36826 D26 -1.95400 -0.00001 -0.00039 -0.00019 -0.00059 -1.95459 D27 0.10955 0.00000 -0.00042 -0.00003 -0.00045 0.10911 D28 -0.74092 0.00000 -0.00064 0.00018 -0.00046 -0.74138 D29 1.21943 -0.00001 -0.00046 -0.00001 -0.00047 1.21896 D30 -3.00020 0.00000 -0.00048 0.00015 -0.00033 -3.00054 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004534 0.001800 NO RMS Displacement 0.000994 0.001200 YES Predicted change in Energy=-5.507888D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036546 0.257613 -0.178728 2 6 0 -0.176713 0.116521 1.315041 3 6 0 1.211791 -0.401724 2.081049 4 1 0 1.122169 -0.629566 3.142400 5 1 0 1.663122 -1.223690 1.534454 6 1 0 1.810691 0.505633 1.985323 7 6 0 -0.816601 -1.004586 1.893286 8 6 0 -1.001037 -2.325308 1.301488 9 1 0 -0.778861 -3.126957 2.010903 10 1 0 -2.092464 -2.396090 1.136575 11 1 0 -0.502605 -2.475568 0.347774 12 1 0 -1.190984 -0.876687 2.907619 13 1 0 -0.432341 1.051281 1.811277 14 1 0 0.759189 1.049252 -0.376173 15 1 0 0.402216 -0.657539 -0.643906 16 1 0 -0.903238 0.538178 -0.658002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515498 0.000000 3 C 2.631068 1.668318 0.000000 4 H 3.604935 2.362832 1.089224 0.000000 5 H 2.788369 2.286766 1.085401 1.797527 0.000000 6 H 2.809310 2.133181 1.091394 1.761126 1.793214 7 C 2.571818 1.414462 2.124398 2.336611 2.515112 8 C 3.152634 2.577251 3.033892 3.282149 2.892331 9 H 4.112747 3.371491 3.375576 3.336340 3.132524 10 H 3.647581 3.164674 3.973364 4.180646 3.954397 11 H 2.835166 2.785810 3.200660 3.722573 2.768715 12 H 3.509844 2.133427 2.584982 2.338133 3.186206 13 H 2.193145 1.088748 2.210694 2.648327 3.105332 14 H 1.089903 2.146184 2.889311 3.915423 3.103845 15 H 1.089774 2.184445 2.854160 3.854248 2.579857 16 H 1.091611 2.144419 3.585967 4.461945 3.807525 6 7 8 9 10 6 H 0.000000 7 C 3.031813 0.000000 8 C 4.048169 1.458955 0.000000 9 H 4.461182 2.125963 1.093285 0.000000 10 H 4.937103 2.033893 1.106082 1.739014 0.000000 11 H 4.113449 2.156615 1.086546 1.807379 1.776562 12 H 3.430960 1.088757 2.171230 2.457165 2.501569 13 H 2.314998 2.093076 3.461886 4.197333 3.885305 14 H 2.641561 3.442645 4.159399 5.050193 4.721304 15 H 3.201502 2.836070 2.921495 3.813263 3.523648 16 H 3.788619 2.982732 3.471126 4.535608 3.639325 11 12 13 14 15 11 H 0.000000 12 H 3.095656 0.000000 13 H 3.819089 2.344049 0.000000 14 H 3.813212 4.277348 2.490921 0.000000 15 H 2.259948 3.898671 3.105555 1.764155 0.000000 16 H 3.202305 3.846855 2.565610 1.761899 1.770352 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259613 1.175903 0.161397 2 6 0 -0.610008 -0.001301 -0.537843 3 6 0 -0.672624 -1.377422 0.403251 4 1 0 -0.138606 -2.247532 0.023590 5 1 0 -0.388615 -1.151475 1.426179 6 1 0 -1.741467 -1.586481 0.332480 7 6 0 0.791368 -0.189470 -0.575814 8 6 0 1.790190 0.392092 0.314518 9 1 0 2.532596 -0.344088 0.634119 10 1 0 2.353345 1.090297 -0.332617 11 1 0 1.387528 0.954728 1.152304 12 1 0 1.166726 -0.867945 -1.340124 13 1 0 -1.099276 -0.282129 -1.469038 14 1 0 -2.326037 0.989183 0.286954 15 1 0 -0.833148 1.374133 1.144473 16 1 0 -1.148922 2.072494 -0.451373 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2103808 4.1201430 3.0985535 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6675290624 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 2.01D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/611563/Gau-11383.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000003 0.000023 -0.000091 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) = -196.909317894 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0051 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 -0.000000195 0.000004966 -0.000018683 2 6 -0.000001675 -0.000028436 0.000014727 3 6 0.000042719 0.000016083 0.000001891 4 1 -0.000002810 -0.000003363 -0.000000155 5 1 -0.000014119 -0.000000437 -0.000005594 6 1 -0.000005740 -0.000003072 0.000006069 7 6 -0.000023754 0.000001295 -0.000025654 8 6 0.000007547 0.000022346 -0.000015383 9 1 -0.000004958 -0.000009837 0.000005397 10 1 -0.000004631 -0.000004161 0.000013864 11 1 0.000005961 0.000001144 0.000005962 12 1 0.000003531 -0.000005343 0.000004246 13 1 -0.000003214 0.000007017 0.000004015 14 1 -0.000000396 0.000000265 0.000004695 15 1 0.000000154 0.000000638 0.000002464 16 1 0.000001581 0.000000893 0.000002140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042719 RMS 0.000011602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019644 RMS 0.000006223 Search for a local minimum. Step number 24 out of a maximum of 82 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 15 16 17 18 19 20 21 22 23 24 DE= -9.65D-08 DEPred=-5.51D-08 R= 1.75D+00 Trust test= 1.75D+00 RLast= 7.77D-03 DXMaxT set to 1.29D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 -1 ITU= -1 1 1 0 Eigenvalues --- 0.00017 0.00222 0.00247 0.00778 0.01265 Eigenvalues --- 0.02192 0.03731 0.04296 0.04834 0.05335 Eigenvalues --- 0.05665 0.05677 0.06196 0.07589 0.09540 Eigenvalues --- 0.11076 0.13108 0.13733 0.15518 0.15888 Eigenvalues --- 0.16053 0.16122 0.16181 0.16723 0.16890 Eigenvalues --- 0.17883 0.21463 0.23972 0.29115 0.31900 Eigenvalues --- 0.33252 0.34013 0.34609 0.34742 0.34769 Eigenvalues --- 0.34810 0.34814 0.34826 0.34854 0.34908 Eigenvalues --- 0.36676 0.38330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.65256326D-08. 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: 1.50327 -0.49454 -0.00873 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00052618 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86388 0.00001 0.00002 0.00004 0.00006 2.86394 R2 2.05962 -0.00000 0.00000 -0.00000 -0.00000 2.05962 R3 2.05937 -0.00000 -0.00000 0.00000 -0.00000 2.05937 R4 2.06285 -0.00000 0.00000 -0.00001 -0.00001 2.06284 R5 3.15266 0.00001 -0.00028 0.00005 -0.00023 3.15243 R6 2.67295 -0.00000 0.00004 0.00001 0.00005 2.67299 R7 2.05744 0.00001 -0.00003 0.00004 0.00001 2.05745 R8 2.05834 0.00000 0.00006 -0.00001 0.00004 2.05838 R9 2.05111 -0.00000 -0.00001 0.00000 -0.00001 2.05110 R10 2.06244 -0.00001 0.00000 -0.00002 -0.00001 2.06242 R11 2.75703 -0.00001 -0.00000 -0.00005 -0.00006 2.75697 R12 2.05745 0.00000 -0.00000 0.00001 0.00001 2.05746 R13 2.06601 0.00001 0.00002 0.00001 0.00003 2.06604 R14 2.09019 0.00000 -0.00004 0.00004 -0.00000 2.09019 R15 2.05327 -0.00000 -0.00001 -0.00000 -0.00001 2.05326 A1 1.91716 -0.00000 0.00000 -0.00004 -0.00004 1.91713 A2 1.97118 -0.00000 0.00001 -0.00003 -0.00002 1.97116 A3 1.91297 0.00000 0.00001 0.00001 0.00002 1.91299 A4 1.88614 0.00000 -0.00002 0.00001 -0.00001 1.88613 A5 1.88031 0.00000 0.00001 0.00001 0.00002 1.88033 A6 1.89368 0.00000 -0.00000 0.00003 0.00002 1.89370 A7 1.94375 -0.00001 0.00002 -0.00003 -0.00001 1.94374 A8 2.14171 -0.00000 -0.00008 0.00005 -0.00004 2.14167 A9 1.98489 0.00000 -0.00006 -0.00003 -0.00009 1.98480 A10 1.51336 0.00002 0.00008 0.00016 0.00024 1.51360 A11 1.82641 0.00000 0.00019 -0.00008 0.00011 1.82652 A12 1.96921 -0.00000 -0.00004 -0.00004 -0.00008 1.96913 A13 2.03074 -0.00000 0.00017 -0.00009 0.00009 2.03083 A14 1.92847 -0.00002 -0.00020 -0.00007 -0.00027 1.92820 A15 1.72965 0.00000 0.00028 0.00000 0.00029 1.72993 A16 1.94605 0.00001 -0.00016 0.00004 -0.00011 1.94593 A17 1.88023 0.00000 -0.00023 0.00010 -0.00013 1.88011 A18 1.93611 0.00001 0.00019 0.00001 0.00020 1.93631 A19 2.22543 0.00001 -0.00006 0.00007 0.00000 2.22543 A20 2.03009 -0.00000 0.00003 -0.00003 0.00000 2.03009 A21 2.02726 -0.00001 0.00003 -0.00004 -0.00001 2.02725 A22 1.95506 0.00000 -0.00011 0.00007 -0.00004 1.95502 A23 1.81641 -0.00000 0.00016 -0.00011 0.00004 1.81645 A24 2.00781 -0.00000 0.00003 0.00000 0.00003 2.00785 A25 1.82384 -0.00001 -0.00003 -0.00009 -0.00012 1.82371 A26 1.95512 -0.00000 0.00001 0.00001 0.00002 1.95514 A27 1.88908 0.00001 -0.00004 0.00010 0.00006 1.88914 D1 -1.13883 0.00001 0.00008 0.00012 0.00020 -1.13864 D2 -2.88862 -0.00000 0.00000 -0.00009 -0.00008 -2.88870 D3 0.91959 0.00000 0.00030 -0.00003 0.00027 0.91986 D4 0.96808 0.00000 0.00006 0.00009 0.00015 0.96823 D5 -0.78171 -0.00001 -0.00002 -0.00011 -0.00013 -0.78184 D6 3.02651 -0.00000 0.00028 -0.00006 0.00022 3.02673 D7 3.08164 0.00001 0.00006 0.00012 0.00018 3.08182 D8 1.33186 -0.00000 -0.00001 -0.00009 -0.00010 1.33176 D9 -1.14311 -0.00000 0.00029 -0.00003 0.00025 -1.14286 D10 -3.03510 0.00000 0.00139 0.00001 0.00140 -3.03370 D11 -0.79328 -0.00000 0.00114 -0.00007 0.00107 -0.79221 D12 1.23994 -0.00000 0.00142 -0.00008 0.00134 1.24128 D13 -0.87143 0.00000 0.00134 0.00012 0.00146 -0.86997 D14 1.37040 -0.00000 0.00109 0.00004 0.00113 1.37153 D15 -2.87957 0.00000 0.00137 0.00003 0.00140 -2.87817 D16 1.09633 0.00000 0.00133 0.00012 0.00145 1.09778 D17 -2.94503 -0.00000 0.00108 0.00004 0.00111 -2.94391 D18 -0.91181 0.00000 0.00136 0.00003 0.00139 -0.91042 D19 0.35095 0.00000 0.00040 -0.00012 0.00029 0.35124 D20 -2.82263 -0.00000 0.00035 -0.00024 0.00011 -2.82253 D21 -1.62791 0.00001 0.00034 -0.00020 0.00015 -1.62776 D22 1.48169 0.00000 0.00029 -0.00032 -0.00003 1.48166 D23 2.83121 -0.00000 0.00010 -0.00017 -0.00007 2.83114 D24 -0.34238 -0.00000 0.00004 -0.00029 -0.00025 -0.34263 D25 2.36826 0.00000 -0.00029 -0.00005 -0.00034 2.36792 D26 -1.95459 -0.00001 -0.00029 -0.00019 -0.00048 -1.95507 D27 0.10911 0.00000 -0.00023 -0.00013 -0.00036 0.10875 D28 -0.74138 0.00000 -0.00023 0.00007 -0.00016 -0.74154 D29 1.21896 -0.00001 -0.00024 -0.00006 -0.00030 1.21866 D30 -3.00054 0.00000 -0.00017 -0.00001 -0.00018 -3.00072 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002310 0.001800 NO RMS Displacement 0.000526 0.001200 YES Predicted change in Energy=-1.826159D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036624 0.257500 -0.178811 2 6 0 -0.176589 0.116477 1.315004 3 6 0 1.211876 -0.401594 2.080932 4 1 0 1.122083 -0.630709 3.142017 5 1 0 1.663607 -1.222835 1.533591 6 1 0 1.810426 0.506125 1.986545 7 6 0 -0.816701 -1.004523 1.893265 8 6 0 -1.001146 -2.325270 1.301599 9 1 0 -0.778835 -3.126841 2.011087 10 1 0 -2.092598 -2.396216 1.136938 11 1 0 -0.502850 -2.475604 0.347831 12 1 0 -1.191114 -0.876532 2.907581 13 1 0 -0.432331 1.051289 1.811097 14 1 0 0.759364 1.049046 -0.376272 15 1 0 0.402200 -0.657706 -0.643953 16 1 0 -0.903135 0.538155 -0.658072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515530 0.000000 3 C 2.630981 1.668196 0.000000 4 H 3.604863 2.362798 1.089246 0.000000 5 H 2.787614 2.286452 1.085394 1.797469 0.000000 6 H 2.810152 2.133313 1.091387 1.761057 1.793328 7 C 2.571841 1.414486 2.124586 2.336237 2.515742 8 C 3.152663 2.577248 3.034032 3.281277 2.893111 9 H 4.112712 3.371401 3.375615 3.335141 3.133491 10 H 3.647876 3.164874 3.973561 4.179896 3.955153 11 H 2.835180 2.785813 3.200850 3.721763 2.769295 12 H 3.509870 2.133455 2.585203 2.338006 3.187037 13 H 2.193115 1.088754 2.210678 2.648899 3.105094 14 H 1.089903 2.146185 2.889114 3.915546 3.102689 15 H 1.089773 2.184461 2.854149 3.853898 2.579189 16 H 1.091607 2.144460 3.585881 4.461886 3.806920 6 7 8 9 10 6 H 0.000000 7 C 3.031923 0.000000 8 C 4.048566 1.458925 0.000000 9 H 4.461313 2.125923 1.093303 0.000000 10 H 4.937511 2.033901 1.106081 1.738943 0.000000 11 H 4.114284 2.156605 1.086541 1.807401 1.776595 12 H 3.430640 1.088762 2.171200 2.457145 2.501457 13 H 2.314724 2.093049 3.461833 4.197241 3.885392 14 H 2.642424 3.442663 4.159406 5.050107 4.721581 15 H 3.202675 2.836102 2.921527 3.813228 3.523919 16 H 3.789253 2.982724 3.471184 4.535643 3.639700 11 12 13 14 15 11 H 0.000000 12 H 3.095651 0.000000 13 H 3.819043 2.344039 0.000000 14 H 3.813223 4.277372 2.490929 0.000000 15 H 2.259979 3.898708 3.105540 1.764149 0.000000 16 H 3.202313 3.846836 2.565494 1.761910 1.770362 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259504 1.176016 0.161359 2 6 0 -0.609966 -0.001318 -0.537796 3 6 0 -0.672932 -1.377313 0.403242 4 1 0 -0.137885 -2.247177 0.024405 5 1 0 -0.390032 -1.150905 1.426369 6 1 0 -1.741517 -1.587266 0.331333 7 6 0 0.791433 -0.189485 -0.575823 8 6 0 1.790253 0.391926 0.314559 9 1 0 2.532461 -0.344426 0.634286 10 1 0 2.353752 1.089865 -0.332562 11 1 0 1.387648 0.954733 1.152251 12 1 0 1.166767 -0.867979 -1.340134 13 1 0 -1.099171 -0.281960 -1.469087 14 1 0 -2.325934 0.989338 0.286926 15 1 0 -0.833036 1.374264 1.144430 16 1 0 -1.148760 2.072557 -0.451467 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2105735 4.1199371 3.0984704 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6666724615 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 2.01D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/611563/Gau-11383.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000011 0.000039 0.000044 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) = -196.909317919 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0051 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 0.000000606 0.000002849 -0.000009124 2 6 -0.000011288 -0.000009228 0.000000782 3 6 0.000036112 0.000009568 0.000012586 4 1 -0.000001854 -0.000003338 -0.000002907 5 1 -0.000008385 -0.000001721 -0.000005200 6 1 -0.000003618 -0.000004479 -0.000000187 7 6 -0.000015582 -0.000001898 -0.000016839 8 6 0.000009355 0.000009181 -0.000008251 9 1 -0.000003193 -0.000006178 0.000001258 10 1 -0.000006886 0.000000375 0.000010378 11 1 0.000006610 0.000000774 0.000004598 12 1 -0.000000145 -0.000003174 0.000001154 13 1 -0.000001769 0.000004223 0.000005565 14 1 -0.000000919 0.000000512 0.000003363 15 1 -0.000000257 0.000000475 0.000001464 16 1 0.000001211 0.000002058 0.000001361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036112 RMS 0.000008090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019298 RMS 0.000004902 Search for a local minimum. Step number 25 out of a maximum of 82 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 15 16 17 18 19 20 21 22 23 24 25 DE= -2.49D-08 DEPred=-1.83D-08 R= 1.37D+00 Trust test= 1.37D+00 RLast= 4.13D-03 DXMaxT set to 1.29D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 ITU= -1 -1 1 1 0 Eigenvalues --- 0.00017 0.00232 0.00240 0.00787 0.01212 Eigenvalues --- 0.02167 0.03675 0.04295 0.04777 0.05235 Eigenvalues --- 0.05418 0.05670 0.06286 0.07592 0.09655 Eigenvalues --- 0.09978 0.12505 0.13687 0.15230 0.15876 Eigenvalues --- 0.16039 0.16118 0.16188 0.16639 0.16843 Eigenvalues --- 0.17631 0.21493 0.23291 0.29064 0.31402 Eigenvalues --- 0.33147 0.34051 0.34595 0.34681 0.34757 Eigenvalues --- 0.34807 0.34817 0.34823 0.34851 0.34927 Eigenvalues --- 0.35556 0.38530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-8.38510955D-09. 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: 1.15518 -0.06290 -0.09228 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020043 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86394 0.00001 0.00001 0.00003 0.00005 2.86398 R2 2.05962 -0.00000 0.00000 -0.00000 -0.00000 2.05962 R3 2.05937 -0.00000 -0.00000 -0.00000 -0.00000 2.05937 R4 2.06284 -0.00000 -0.00000 -0.00001 -0.00001 2.06283 R5 3.15243 0.00002 -0.00009 0.00007 -0.00002 3.15241 R6 2.67299 0.00000 0.00001 0.00001 0.00002 2.67301 R7 2.05745 0.00001 -0.00000 0.00001 0.00001 2.05745 R8 2.05838 -0.00000 0.00002 -0.00001 0.00001 2.05838 R9 2.05110 -0.00000 -0.00000 -0.00000 -0.00001 2.05109 R10 2.06242 -0.00001 -0.00000 -0.00002 -0.00002 2.06240 R11 2.75697 -0.00001 -0.00001 -0.00003 -0.00004 2.75693 R12 2.05746 0.00000 0.00000 0.00001 0.00001 2.05747 R13 2.06604 0.00001 0.00001 0.00002 0.00003 2.06607 R14 2.09019 0.00001 -0.00001 0.00001 -0.00000 2.09019 R15 2.05326 -0.00000 -0.00000 -0.00001 -0.00001 2.05325 A1 1.91713 -0.00000 -0.00001 -0.00003 -0.00004 1.91709 A2 1.97116 -0.00000 -0.00000 -0.00001 -0.00001 1.97115 A3 1.91299 0.00000 0.00001 0.00001 0.00002 1.91301 A4 1.88613 0.00000 -0.00001 0.00001 0.00000 1.88614 A5 1.88033 0.00000 0.00000 0.00001 0.00001 1.88035 A6 1.89370 0.00000 0.00000 0.00002 0.00002 1.89372 A7 1.94374 -0.00001 0.00000 -0.00006 -0.00006 1.94368 A8 2.14167 -0.00000 -0.00002 -0.00001 -0.00003 2.14164 A9 1.98480 0.00000 -0.00003 -0.00001 -0.00003 1.98476 A10 1.51360 0.00001 0.00005 0.00013 0.00019 1.51378 A11 1.82652 0.00000 0.00005 0.00001 0.00006 1.82658 A12 1.96913 -0.00000 -0.00002 -0.00002 -0.00004 1.96909 A13 2.03083 0.00000 0.00004 -0.00005 -0.00001 2.03082 A14 1.92820 -0.00001 -0.00008 -0.00009 -0.00017 1.92804 A15 1.72993 0.00000 0.00010 0.00002 0.00011 1.73005 A16 1.94593 0.00001 -0.00005 0.00002 -0.00003 1.94590 A17 1.88011 0.00000 -0.00006 0.00007 0.00001 1.88012 A18 1.93631 0.00000 0.00007 0.00005 0.00011 1.93643 A19 2.22543 0.00001 -0.00001 0.00003 0.00002 2.22546 A20 2.03009 -0.00000 0.00001 -0.00000 0.00000 2.03010 A21 2.02725 -0.00001 0.00000 -0.00003 -0.00003 2.02722 A22 1.95502 0.00000 -0.00003 -0.00003 -0.00006 1.95496 A23 1.81645 -0.00001 0.00004 -0.00000 0.00004 1.81649 A24 2.00785 -0.00000 0.00001 0.00002 0.00003 2.00787 A25 1.82371 -0.00000 -0.00003 -0.00009 -0.00012 1.82360 A26 1.95514 -0.00000 0.00000 -0.00001 -0.00001 1.95513 A27 1.88914 0.00001 0.00000 0.00011 0.00012 1.88925 D1 -1.13864 0.00000 0.00004 0.00009 0.00014 -1.13850 D2 -2.88870 -0.00000 -0.00002 -0.00002 -0.00004 -2.88874 D3 0.91986 -0.00000 0.00009 0.00005 0.00015 0.92001 D4 0.96823 0.00000 0.00003 0.00007 0.00011 0.96833 D5 -0.78184 -0.00000 -0.00003 -0.00005 -0.00007 -0.78191 D6 3.02673 -0.00000 0.00008 0.00003 0.00011 3.02684 D7 3.08182 0.00000 0.00004 0.00009 0.00013 3.08196 D8 1.33176 -0.00000 -0.00002 -0.00002 -0.00004 1.33171 D9 -1.14286 0.00000 0.00009 0.00005 0.00014 -1.14272 D10 -3.03370 0.00000 0.00046 -0.00001 0.00045 -3.03325 D11 -0.79221 -0.00000 0.00037 -0.00011 0.00025 -0.79196 D12 1.24128 -0.00000 0.00046 -0.00009 0.00037 1.24165 D13 -0.86997 0.00000 0.00046 0.00002 0.00049 -0.86948 D14 1.37153 -0.00000 0.00037 -0.00008 0.00028 1.37181 D15 -2.87817 -0.00000 0.00046 -0.00006 0.00040 -2.87776 D16 1.09778 0.00000 0.00046 0.00003 0.00049 1.09827 D17 -2.94391 -0.00000 0.00036 -0.00007 0.00029 -2.94362 D18 -0.91042 -0.00000 0.00045 -0.00005 0.00041 -0.91001 D19 0.35124 0.00000 0.00012 0.00019 0.00031 0.35155 D20 -2.82253 -0.00000 0.00008 0.00010 0.00018 -2.82235 D21 -1.62776 0.00001 0.00008 0.00018 0.00027 -1.62749 D22 1.48166 0.00000 0.00005 0.00009 0.00013 1.48179 D23 2.83114 0.00000 0.00001 0.00012 0.00013 2.83127 D24 -0.34263 -0.00000 -0.00003 0.00003 -0.00001 -0.34264 D25 2.36792 0.00000 -0.00011 -0.00013 -0.00024 2.36768 D26 -1.95507 -0.00001 -0.00013 -0.00025 -0.00038 -1.95545 D27 0.10875 0.00000 -0.00010 -0.00010 -0.00020 0.10855 D28 -0.74154 0.00000 -0.00007 -0.00004 -0.00010 -0.74164 D29 1.21866 -0.00000 -0.00009 -0.00016 -0.00025 1.21841 D30 -3.00072 0.00000 -0.00006 -0.00001 -0.00007 -3.00078 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000770 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-8.188563D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5155 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0898 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.6682 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4145 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0888 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0892 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0854 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0914 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4589 -DE/DX = 0.0 ! ! R12 R(7,12) 1.0888 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0933 -DE/DX = 0.0 ! ! R14 R(8,10) 1.1061 -DE/DX = 0.0 ! ! R15 R(8,11) 1.0865 -DE/DX = 0.0 ! ! A1 A(2,1,14) 109.8433 -DE/DX = 0.0 ! ! A2 A(2,1,15) 112.9394 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.6065 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.0675 -DE/DX = 0.0 ! ! A5 A(14,1,16) 107.7351 -DE/DX = 0.0 ! ! A6 A(15,1,16) 108.501 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3682 -DE/DX = 0.0 ! ! A8 A(1,2,7) 122.7086 -DE/DX = 0.0 ! ! A9 A(1,2,13) 113.7205 -DE/DX = 0.0 ! ! A10 A(3,2,7) 86.7228 -DE/DX = 0.0 ! ! A11 A(3,2,13) 104.652 -DE/DX = 0.0 ! ! A12 A(7,2,13) 112.8228 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.3578 -DE/DX = 0.0 ! ! A14 A(2,3,5) 110.478 -DE/DX = 0.0 ! ! A15 A(2,3,6) 99.1178 -DE/DX = 0.0 ! ! A16 A(4,3,5) 111.4937 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.7222 -DE/DX = 0.0 ! ! A18 A(5,3,6) 110.9427 -DE/DX = 0.0 ! ! A19 A(2,7,8) 127.508 -DE/DX = 0.0 ! ! A20 A(2,7,12) 116.3158 -DE/DX = 0.0 ! ! A21 A(8,7,12) 116.1527 -DE/DX = 0.0 ! ! A22 A(7,8,9) 112.0144 -DE/DX = 0.0 ! ! A23 A(7,8,10) 104.0751 -DE/DX = 0.0 ! ! A24 A(7,8,11) 115.0411 -DE/DX = 0.0 ! ! A25 A(9,8,10) 104.4911 -DE/DX = 0.0 ! ! A26 A(9,8,11) 112.0211 -DE/DX = 0.0 ! ! A27 A(10,8,11) 108.2395 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -65.2391 -DE/DX = 0.0 ! ! D2 D(14,1,2,7) -165.5105 -DE/DX = 0.0 ! ! D3 D(14,1,2,13) 52.7042 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) 55.4753 -DE/DX = 0.0 ! ! D5 D(15,1,2,7) -44.796 -DE/DX = 0.0 ! ! D6 D(15,1,2,13) 173.4187 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 176.5755 -DE/DX = 0.0 ! ! D8 D(16,1,2,7) 76.3042 -DE/DX = 0.0 ! ! D9 D(16,1,2,13) -65.4811 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -173.8183 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -45.3903 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 71.1203 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) -49.8453 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 78.5827 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -164.9067 -DE/DX = 0.0 ! ! D16 D(13,2,3,4) 62.8982 -DE/DX = 0.0 ! ! D17 D(13,2,3,5) -168.6738 -DE/DX = 0.0 ! ! D18 D(13,2,3,6) -52.1632 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) 20.1246 -DE/DX = 0.0 ! ! D20 D(1,2,7,12) -161.719 -DE/DX = 0.0 ! ! D21 D(3,2,7,8) -93.2638 -DE/DX = 0.0 ! ! D22 D(3,2,7,12) 84.8926 -DE/DX = 0.0 ! ! D23 D(13,2,7,8) 162.2122 -DE/DX = 0.0 ! ! D24 D(13,2,7,12) -19.6314 -DE/DX = 0.0 ! ! D25 D(2,7,8,9) 135.6719 -DE/DX = 0.0 ! ! D26 D(2,7,8,10) -112.0172 -DE/DX = 0.0 ! ! D27 D(2,7,8,11) 6.2307 -DE/DX = 0.0 ! ! D28 D(12,7,8,9) -42.4871 -DE/DX = 0.0 ! ! D29 D(12,7,8,10) 69.8238 -DE/DX = 0.0 ! ! D30 D(12,7,8,11) -171.9283 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036624 0.257500 -0.178811 2 6 0 -0.176589 0.116477 1.315004 3 6 0 1.211876 -0.401594 2.080932 4 1 0 1.122083 -0.630709 3.142017 5 1 0 1.663607 -1.222835 1.533591 6 1 0 1.810426 0.506125 1.986545 7 6 0 -0.816701 -1.004523 1.893265 8 6 0 -1.001146 -2.325270 1.301599 9 1 0 -0.778835 -3.126841 2.011087 10 1 0 -2.092598 -2.396216 1.136938 11 1 0 -0.502850 -2.475604 0.347831 12 1 0 -1.191114 -0.876532 2.907581 13 1 0 -0.432331 1.051289 1.811097 14 1 0 0.759364 1.049046 -0.376272 15 1 0 0.402200 -0.657706 -0.643953 16 1 0 -0.903135 0.538155 -0.658072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515530 0.000000 3 C 2.630981 1.668196 0.000000 4 H 3.604863 2.362798 1.089246 0.000000 5 H 2.787614 2.286452 1.085394 1.797469 0.000000 6 H 2.810152 2.133313 1.091387 1.761057 1.793328 7 C 2.571841 1.414486 2.124586 2.336237 2.515742 8 C 3.152663 2.577248 3.034032 3.281277 2.893111 9 H 4.112712 3.371401 3.375615 3.335141 3.133491 10 H 3.647876 3.164874 3.973561 4.179896 3.955153 11 H 2.835180 2.785813 3.200850 3.721763 2.769295 12 H 3.509870 2.133455 2.585203 2.338006 3.187037 13 H 2.193115 1.088754 2.210678 2.648899 3.105094 14 H 1.089903 2.146185 2.889114 3.915546 3.102689 15 H 1.089773 2.184461 2.854149 3.853898 2.579189 16 H 1.091607 2.144460 3.585881 4.461886 3.806920 6 7 8 9 10 6 H 0.000000 7 C 3.031923 0.000000 8 C 4.048566 1.458925 0.000000 9 H 4.461313 2.125923 1.093303 0.000000 10 H 4.937511 2.033901 1.106081 1.738943 0.000000 11 H 4.114284 2.156605 1.086541 1.807401 1.776595 12 H 3.430640 1.088762 2.171200 2.457145 2.501457 13 H 2.314724 2.093049 3.461833 4.197241 3.885392 14 H 2.642424 3.442663 4.159406 5.050107 4.721581 15 H 3.202675 2.836102 2.921527 3.813228 3.523919 16 H 3.789253 2.982724 3.471184 4.535643 3.639700 11 12 13 14 15 11 H 0.000000 12 H 3.095651 0.000000 13 H 3.819043 2.344039 0.000000 14 H 3.813223 4.277372 2.490929 0.000000 15 H 2.259979 3.898708 3.105540 1.764149 0.000000 16 H 3.202313 3.846836 2.565494 1.761910 1.770362 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259504 1.176016 0.161359 2 6 0 -0.609966 -0.001318 -0.537796 3 6 0 -0.672932 -1.377313 0.403242 4 1 0 -0.137885 -2.247177 0.024405 5 1 0 -0.390032 -1.150905 1.426369 6 1 0 -1.741517 -1.587266 0.331333 7 6 0 0.791433 -0.189485 -0.575823 8 6 0 1.790253 0.391926 0.314559 9 1 0 2.532461 -0.344426 0.634286 10 1 0 2.353752 1.089865 -0.332562 11 1 0 1.387648 0.954733 1.152251 12 1 0 1.166767 -0.867979 -1.340134 13 1 0 -1.099171 -0.281960 -1.469087 14 1 0 -2.325934 0.989338 0.286926 15 1 0 -0.833036 1.374264 1.144430 16 1 0 -1.148760 2.072557 -0.451467 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2105735 4.1199371 3.0984704 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.47152 -10.40962 -10.39567 -10.37737 -10.34325 Alpha occ. eigenvalues -- -1.06657 -0.95815 -0.89435 -0.85632 -0.75741 Alpha occ. eigenvalues -- -0.71844 -0.65485 -0.64211 -0.61606 -0.61140 Alpha occ. eigenvalues -- -0.59458 -0.58296 -0.56646 -0.54936 -0.53266 Alpha virt. eigenvalues -- -0.29311 -0.15600 -0.12989 -0.12351 -0.11558 Alpha virt. eigenvalues -- -0.09160 -0.09018 -0.08794 -0.08028 -0.07364 Alpha virt. eigenvalues -- -0.06727 -0.05353 -0.04824 -0.04503 -0.03583 Alpha virt. eigenvalues -- -0.02927 -0.02146 -0.01908 -0.00688 0.00665 Alpha virt. eigenvalues -- 0.01430 0.01840 0.02869 0.04425 0.04792 Alpha virt. eigenvalues -- 0.05333 0.05936 0.07077 0.08260 0.09401 Alpha virt. eigenvalues -- 0.10357 0.12115 0.12319 0.14004 0.15784 Alpha virt. eigenvalues -- 0.18531 0.20329 0.21225 0.23013 0.26078 Alpha virt. eigenvalues -- 0.26468 0.28730 0.30270 0.31374 0.32863 Alpha virt. eigenvalues -- 0.33360 0.35005 0.37195 0.37782 0.39053 Alpha virt. eigenvalues -- 0.39797 0.41531 0.41890 0.42922 0.44498 Alpha virt. eigenvalues -- 0.44920 0.46468 0.48162 0.48554 0.51022 Alpha virt. eigenvalues -- 0.52648 0.55100 0.55840 0.56936 0.58039 Alpha virt. eigenvalues -- 0.61681 0.62722 0.65260 0.69696 0.73976 Alpha virt. eigenvalues -- 0.74559 0.77744 0.81783 0.83474 0.86739 Alpha virt. eigenvalues -- 0.89815 0.92366 0.95674 0.95815 0.98549 Alpha virt. eigenvalues -- 1.01658 1.05733 1.07159 1.08644 1.10452 Alpha virt. eigenvalues -- 1.12155 1.12616 1.17260 1.20279 1.22173 Alpha virt. eigenvalues -- 1.25293 1.28681 1.29965 1.32427 1.35556 Alpha virt. eigenvalues -- 1.50450 1.54133 1.57209 1.61434 1.62391 Alpha virt. eigenvalues -- 1.65697 1.70106 1.73440 1.75634 1.80423 Alpha virt. eigenvalues -- 1.87383 1.89858 1.97013 1.99211 2.01534 Alpha virt. eigenvalues -- 2.02939 2.06862 2.07237 2.08204 2.09786 Alpha virt. eigenvalues -- 2.10276 2.14472 2.16118 2.19078 2.20386 Alpha virt. eigenvalues -- 2.23804 2.24122 2.33135 2.33574 2.34597 Alpha virt. eigenvalues -- 2.40375 2.45997 2.49171 2.50556 2.50951 Alpha virt. eigenvalues -- 2.53688 2.56259 2.58498 2.61258 2.71267 Alpha virt. eigenvalues -- 2.71735 2.74053 2.80749 2.85438 2.87939 Alpha virt. eigenvalues -- 2.96708 2.98666 2.99851 3.03064 3.08118 Alpha virt. eigenvalues -- 3.10257 3.13967 3.14976 3.20099 3.26816 Alpha virt. eigenvalues -- 3.28310 3.29066 3.31255 3.33597 3.36222 Alpha virt. eigenvalues -- 3.37482 3.40147 3.41123 3.42972 3.49187 Alpha virt. eigenvalues -- 3.50528 3.52420 3.56979 3.59426 3.68984 Alpha virt. eigenvalues -- 3.75647 3.94274 3.99045 4.00873 4.05051 Alpha virt. eigenvalues -- 4.06762 4.08725 4.10757 4.26420 4.31774 Alpha virt. eigenvalues -- 4.64907 23.60355 23.69733 23.79489 23.82510 Alpha virt. eigenvalues -- 23.88958 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.217733 0.155215 -0.071113 0.014125 -0.020028 -0.020701 2 C 0.155215 5.183935 0.107779 -0.070165 0.036859 -0.029881 3 C -0.071113 0.107779 5.097308 0.402562 0.410216 0.399191 4 H 0.014125 -0.070165 0.402562 0.473122 -0.020743 -0.016212 5 H -0.020028 0.036859 0.410216 -0.020743 0.468534 -0.019068 6 H -0.020701 -0.029881 0.399191 -0.016212 -0.019068 0.468988 7 C 0.091169 0.057659 0.109075 0.043964 -0.062013 0.011214 8 C -0.136169 0.018082 -0.015991 -0.014680 0.015480 0.005328 9 H 0.005355 -0.006723 -0.007551 0.000124 -0.000227 0.000146 10 H 0.005087 -0.016369 0.004928 0.000032 0.000045 -0.000052 11 H -0.013339 0.066669 -0.011516 0.000076 0.000316 -0.000023 12 H 0.002666 0.003599 -0.015529 -0.002676 0.000525 0.000008 13 H -0.043028 0.467928 -0.025187 -0.000399 0.003305 -0.009045 14 H 0.395035 -0.018377 -0.012637 0.000147 -0.000567 0.003076 15 H 0.391004 0.011301 -0.007846 -0.000032 0.003597 -0.000697 16 H 0.422234 -0.028619 0.003443 -0.000198 -0.000121 0.000152 7 8 9 10 11 12 1 C 0.091169 -0.136169 0.005355 0.005087 -0.013339 0.002666 2 C 0.057659 0.018082 -0.006723 -0.016369 0.066669 0.003599 3 C 0.109075 -0.015991 -0.007551 0.004928 -0.011516 -0.015529 4 H 0.043964 -0.014680 0.000124 0.000032 0.000076 -0.002676 5 H -0.062013 0.015480 -0.000227 0.000045 0.000316 0.000525 6 H 0.011214 0.005328 0.000146 -0.000052 -0.000023 0.000008 7 C 5.128927 0.240135 0.003432 -0.009754 -0.098379 0.387229 8 C 0.240135 5.239889 0.375967 0.368165 0.431730 -0.032409 9 H 0.003432 0.375967 0.465346 -0.014546 -0.021051 -0.005048 10 H -0.009754 0.368165 -0.014546 0.454095 -0.015147 -0.000443 11 H -0.098379 0.431730 -0.021051 -0.015147 0.482110 0.004156 12 H 0.387229 -0.032409 -0.005048 -0.000443 0.004156 0.471383 13 H -0.065468 0.012154 -0.000096 -0.000204 -0.000036 -0.007468 14 H 0.013971 0.005043 0.000013 -0.000030 -0.000241 -0.000133 15 H -0.036567 0.006913 0.000050 -0.000010 0.004539 -0.000183 16 H -0.009117 -0.006703 -0.000074 0.000323 -0.000747 -0.000075 13 14 15 16 1 C -0.043028 0.395035 0.391004 0.422234 2 C 0.467928 -0.018377 0.011301 -0.028619 3 C -0.025187 -0.012637 -0.007846 0.003443 4 H -0.000399 0.000147 -0.000032 -0.000198 5 H 0.003305 -0.000567 0.003597 -0.000121 6 H -0.009045 0.003076 -0.000697 0.000152 7 C -0.065468 0.013971 -0.036567 -0.009117 8 C 0.012154 0.005043 0.006913 -0.006703 9 H -0.000096 0.000013 0.000050 -0.000074 10 H -0.000204 -0.000030 -0.000010 0.000323 11 H -0.000036 -0.000241 0.004539 -0.000747 12 H -0.007468 -0.000133 -0.000183 -0.000075 13 H 0.513702 -0.006259 0.005932 -0.003146 14 H -0.006259 0.496270 -0.026079 -0.018557 15 H 0.005932 -0.026079 0.534981 -0.025414 16 H -0.003146 -0.018557 -0.025414 0.488553 Mulliken charges: 1 1 C -0.395244 2 C 0.061108 3 C -0.367132 4 H 0.190953 5 H 0.183889 6 H 0.207576 7 C 0.194523 8 C -0.512933 9 H 0.204884 10 H 0.223881 11 H 0.170884 12 H 0.194397 13 H 0.157315 14 H 0.169323 15 H 0.138510 16 H 0.178065 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.090656 2 C 0.218423 3 C 0.215286 7 C 0.388920 8 C 0.086715 Electronic spatial extent (au): = 481.0449 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2658 Y= -0.9811 Z= -0.6911 Tot= 1.7442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.2818 YY= -25.2505 ZZ= -27.7835 XY= 1.1341 XZ= -0.4854 YZ= 0.3904 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1568 YY= -0.8119 ZZ= -3.3449 XY= 1.1341 XZ= -0.4854 YZ= 0.3904 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.6843 YYY= -3.9647 ZZZ= -1.3755 XYY= -1.2199 XXY= 0.9053 XXZ= -0.5855 XZZ= 1.8660 YZZ= -0.9514 YYZ= -0.4269 XYZ= 0.8561 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -268.8768 YYYY= -192.3012 ZZZZ= -87.0487 XXXY= 7.5437 XXXZ= 0.1572 YYYX= 1.8916 YYYZ= -1.4511 ZZZX= 0.4226 ZZZY= 3.2713 XXYY= -76.7864 XXZZ= -65.0910 YYZZ= -47.8435 XXYZ= -1.5474 YYXZ= -2.0260 ZZXY= 0.1363 N-N= 1.866666724615D+02 E-N=-8.198354689118D+02 KE= 1.959148401076D+02 B after Tr= -0.018743 0.000141 0.084006 Rot= 0.999892 -0.008385 -0.012087 0.000600 Ang= -1.69 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 H,8,B8,7,A7,2,D6,0 H,8,B9,7,A8,2,D7,0 H,8,B10,7,A9,2,D8,0 H,7,B11,2,A10,1,D9,0 H,2,B12,1,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.51552999 B2=1.6681961 B3=1.08924629 B4=1.08539416 B5=1.09138676 B6=1.4144862 B7=1.45892513 B8=1.09330285 B9=1.1060812 B10=1.08654068 B11=1.08876187 B12=1.08875374 B13=1.08990326 B14=1.089773 B15=1.09160687 A1=111.36820679 A2=116.35784815 A3=110.47799291 A4=99.1178337 A5=122.70862143 A6=127.50796779 A7=112.01444773 A8=104.07506251 A9=115.04109351 A10=116.31580722 A11=113.72047099 A12=109.84328308 A13=112.93937471 A14=109.60652783 D1=-173.81831163 D2=-45.39028574 D3=71.12028155 D4=-100.27136688 D5=20.12458145 D6=135.67185593 D7=-112.01715176 D8=6.23066312 D9=-161.71900147 D10=117.94336546 D11=-65.23912351 D12=55.47532593 D13=176.57553728 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-311+G(2d,p)\C5H11(1+)\BESSELMAN\11- May-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C5H11(+ 1) secondary cation\\1,1\C,0.0366241771,0.2575004689,-0.1788110791\C,- 0.1765890615,0.1164774255,1.3150040918\C,1.2118757434,-0.4015942142,2. 0809319526\H,1.1220831358,-0.6307089917,3.1420168586\H,1.6636074202,-1 .2228353105,1.5335910794\H,1.8104262572,0.506124634,1.9865453151\C,-0. 8167012251,-1.0045228537,1.8932652701\C,-1.0011455204,-2.3252703156,1. 3015990025\H,-0.7788352616,-3.1268408744,2.0110874806\H,-2.0925983235, -2.3962160963,1.1369384384\H,-0.5028504363,-2.4756037344,0.3478314638\ H,-1.1911139677,-0.8765320032,2.9075807333\H,-0.4323308582,1.051288795 3,1.8110973706\H,0.7593641911,1.0490464225,-0.3762724615\H,0.402199716 5,-0.6577059925,-0.6439528322\H,-0.9031354016,0.5381547469,-0.65807162 26\\Version=ES64L-G16RevC.01\State=1-A\HF=-196.9093179\RMSD=5.397e-09\ RMSF=8.090e-06\Dipole=-0.2439336,-0.2533129,0.5892697\Quadrupole=-0.08 02869,0.8358263,-0.7555394,2.8132105,0.0041681,-0.6505594\PG=C01 [X(C5 H11)]\\@ The archive entry for this job was punched. BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK Job cpu time: 0 days 2 hours 0 minutes 54.1 seconds. Elapsed time: 0 days 0 hours 10 minutes 10.6 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue May 11 09:16:45 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-13362/611563/Gau-11383.chk" -------------------------- C5H11(+1) secondary cation -------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0366241771,0.2575004689,-0.1788110791 C,0,-0.1765890615,0.1164774255,1.3150040918 C,0,1.2118757434,-0.4015942142,2.0809319526 H,0,1.1220831358,-0.6307089917,3.1420168586 H,0,1.6636074202,-1.2228353105,1.5335910794 H,0,1.8104262572,0.506124634,1.9865453151 C,0,-0.8167012251,-1.0045228537,1.8932652701 C,0,-1.0011455204,-2.3252703156,1.3015990025 H,0,-0.7788352616,-3.1268408744,2.0110874806 H,0,-2.0925983235,-2.3962160963,1.1369384384 H,0,-0.5028504363,-2.4756037344,0.3478314638 H,0,-1.1911139677,-0.8765320032,2.9075807333 H,0,-0.4323308582,1.0512887953,1.8110973706 H,0,0.7593641911,1.0490464225,-0.3762724615 H,0,0.4021997165,-0.6577059925,-0.6439528322 H,0,-0.9031354016,0.5381547469,-0.6580716226 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5155 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0898 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0916 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.6682 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4145 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.0888 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0892 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0854 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0914 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.4589 calculate D2E/DX2 analytically ! ! R12 R(7,12) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0933 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.1061 calculate D2E/DX2 analytically ! ! R15 R(8,11) 1.0865 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 109.8433 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 112.9394 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 109.6065 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 108.0675 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 107.7351 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 108.501 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.3682 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 122.7086 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 113.7205 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 86.7228 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 104.652 calculate D2E/DX2 analytically ! ! A12 A(7,2,13) 112.8228 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 116.3578 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 110.478 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 99.1178 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 111.4937 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 107.7222 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 110.9427 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 127.508 calculate D2E/DX2 analytically ! ! A20 A(2,7,12) 116.3158 calculate D2E/DX2 analytically ! ! A21 A(8,7,12) 116.1527 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 112.0144 calculate D2E/DX2 analytically ! ! A23 A(7,8,10) 104.0751 calculate D2E/DX2 analytically ! ! A24 A(7,8,11) 115.0411 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 104.4911 calculate D2E/DX2 analytically ! ! A26 A(9,8,11) 112.0211 calculate D2E/DX2 analytically ! ! A27 A(10,8,11) 108.2395 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) -65.2391 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,7) -165.5105 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,13) 52.7042 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,3) 55.4753 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,7) -44.796 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,13) 173.4187 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) 176.5755 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,7) 76.3042 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,13) -65.4811 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -173.8183 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) -45.3903 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) 71.1203 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) -49.8453 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,5) 78.5827 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,6) -164.9067 calculate D2E/DX2 analytically ! ! D16 D(13,2,3,4) 62.8982 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,5) -168.6738 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,6) -52.1632 calculate D2E/DX2 analytically ! ! D19 D(1,2,7,8) 20.1246 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,12) -161.719 calculate D2E/DX2 analytically ! ! D21 D(3,2,7,8) -93.2638 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,12) 84.8926 calculate D2E/DX2 analytically ! ! D23 D(13,2,7,8) 162.2122 calculate D2E/DX2 analytically ! ! D24 D(13,2,7,12) -19.6314 calculate D2E/DX2 analytically ! ! D25 D(2,7,8,9) 135.6719 calculate D2E/DX2 analytically ! ! D26 D(2,7,8,10) -112.0172 calculate D2E/DX2 analytically ! ! D27 D(2,7,8,11) 6.2307 calculate D2E/DX2 analytically ! ! D28 D(12,7,8,9) -42.4871 calculate D2E/DX2 analytically ! ! D29 D(12,7,8,10) 69.8238 calculate D2E/DX2 analytically ! ! D30 D(12,7,8,11) -171.9283 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 0.036624 0.257500 -0.178811 2 6 0 -0.176589 0.116477 1.315004 3 6 0 1.211876 -0.401594 2.080932 4 1 0 1.122083 -0.630709 3.142017 5 1 0 1.663607 -1.222835 1.533591 6 1 0 1.810426 0.506125 1.986545 7 6 0 -0.816701 -1.004523 1.893265 8 6 0 -1.001146 -2.325270 1.301599 9 1 0 -0.778835 -3.126841 2.011087 10 1 0 -2.092598 -2.396216 1.136938 11 1 0 -0.502850 -2.475604 0.347831 12 1 0 -1.191114 -0.876532 2.907581 13 1 0 -0.432331 1.051289 1.811097 14 1 0 0.759364 1.049046 -0.376272 15 1 0 0.402200 -0.657706 -0.643953 16 1 0 -0.903135 0.538155 -0.658072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515530 0.000000 3 C 2.630981 1.668196 0.000000 4 H 3.604863 2.362798 1.089246 0.000000 5 H 2.787614 2.286452 1.085394 1.797469 0.000000 6 H 2.810152 2.133313 1.091387 1.761057 1.793328 7 C 2.571841 1.414486 2.124586 2.336237 2.515742 8 C 3.152663 2.577248 3.034032 3.281277 2.893111 9 H 4.112712 3.371401 3.375615 3.335141 3.133491 10 H 3.647876 3.164874 3.973561 4.179896 3.955153 11 H 2.835180 2.785813 3.200850 3.721763 2.769295 12 H 3.509870 2.133455 2.585203 2.338006 3.187037 13 H 2.193115 1.088754 2.210678 2.648899 3.105094 14 H 1.089903 2.146185 2.889114 3.915546 3.102689 15 H 1.089773 2.184461 2.854149 3.853898 2.579189 16 H 1.091607 2.144460 3.585881 4.461886 3.806920 6 7 8 9 10 6 H 0.000000 7 C 3.031923 0.000000 8 C 4.048566 1.458925 0.000000 9 H 4.461313 2.125923 1.093303 0.000000 10 H 4.937511 2.033901 1.106081 1.738943 0.000000 11 H 4.114284 2.156605 1.086541 1.807401 1.776595 12 H 3.430640 1.088762 2.171200 2.457145 2.501457 13 H 2.314724 2.093049 3.461833 4.197241 3.885392 14 H 2.642424 3.442663 4.159406 5.050107 4.721581 15 H 3.202675 2.836102 2.921527 3.813228 3.523919 16 H 3.789253 2.982724 3.471184 4.535643 3.639700 11 12 13 14 15 11 H 0.000000 12 H 3.095651 0.000000 13 H 3.819043 2.344039 0.000000 14 H 3.813223 4.277372 2.490929 0.000000 15 H 2.259979 3.898708 3.105540 1.764149 0.000000 16 H 3.202313 3.846836 2.565494 1.761910 1.770362 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259504 1.176016 0.161359 2 6 0 -0.609966 -0.001318 -0.537796 3 6 0 -0.672932 -1.377313 0.403242 4 1 0 -0.137885 -2.247177 0.024405 5 1 0 -0.390032 -1.150905 1.426369 6 1 0 -1.741517 -1.587266 0.331333 7 6 0 0.791433 -0.189485 -0.575823 8 6 0 1.790253 0.391926 0.314559 9 1 0 2.532461 -0.344426 0.634286 10 1 0 2.353752 1.089865 -0.332562 11 1 0 1.387648 0.954733 1.152251 12 1 0 1.166767 -0.867979 -1.340134 13 1 0 -1.099171 -0.281960 -1.469087 14 1 0 -2.325934 0.989338 0.286926 15 1 0 -0.833036 1.374264 1.144430 16 1 0 -1.148760 2.072557 -0.451467 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2105735 4.1199371 3.0984704 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6666724615 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 2.01D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/611563/Gau-11383.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) = -196.909317919 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 201 NBasis= 201 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 201 NOA= 20 NOB= 20 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.68641380D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=218518757. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.10D-15 1.96D-09 XBig12= 5.69D+01 4.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.10D-15 1.96D-09 XBig12= 4.13D+00 2.84D-01. 48 vectors produced by pass 2 Test12= 7.10D-15 1.96D-09 XBig12= 3.24D-02 2.79D-02. 48 vectors produced by pass 3 Test12= 7.10D-15 1.96D-09 XBig12= 7.05D-05 7.57D-04. 48 vectors produced by pass 4 Test12= 7.10D-15 1.96D-09 XBig12= 7.97D-08 3.71D-05. 21 vectors produced by pass 5 Test12= 7.10D-15 1.96D-09 XBig12= 5.54D-11 9.43D-07. 3 vectors produced by pass 6 Test12= 7.10D-15 1.96D-09 XBig12= 3.28D-14 2.64D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 57.52 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.47152 -10.40962 -10.39567 -10.37737 -10.34325 Alpha occ. eigenvalues -- -1.06657 -0.95815 -0.89435 -0.85632 -0.75741 Alpha occ. eigenvalues -- -0.71844 -0.65485 -0.64211 -0.61606 -0.61140 Alpha occ. eigenvalues -- -0.59458 -0.58296 -0.56646 -0.54936 -0.53266 Alpha virt. eigenvalues -- -0.29311 -0.15600 -0.12989 -0.12351 -0.11558 Alpha virt. eigenvalues -- -0.09160 -0.09018 -0.08794 -0.08028 -0.07364 Alpha virt. eigenvalues -- -0.06727 -0.05353 -0.04824 -0.04503 -0.03583 Alpha virt. eigenvalues -- -0.02927 -0.02146 -0.01908 -0.00688 0.00665 Alpha virt. eigenvalues -- 0.01430 0.01840 0.02869 0.04425 0.04792 Alpha virt. eigenvalues -- 0.05333 0.05936 0.07077 0.08260 0.09401 Alpha virt. eigenvalues -- 0.10357 0.12115 0.12319 0.14004 0.15784 Alpha virt. eigenvalues -- 0.18531 0.20329 0.21225 0.23013 0.26078 Alpha virt. eigenvalues -- 0.26468 0.28730 0.30270 0.31374 0.32863 Alpha virt. eigenvalues -- 0.33360 0.35005 0.37195 0.37782 0.39053 Alpha virt. eigenvalues -- 0.39797 0.41531 0.41890 0.42922 0.44498 Alpha virt. eigenvalues -- 0.44920 0.46468 0.48162 0.48554 0.51022 Alpha virt. eigenvalues -- 0.52648 0.55100 0.55840 0.56936 0.58039 Alpha virt. eigenvalues -- 0.61681 0.62722 0.65260 0.69696 0.73976 Alpha virt. eigenvalues -- 0.74559 0.77744 0.81783 0.83474 0.86739 Alpha virt. eigenvalues -- 0.89815 0.92366 0.95674 0.95815 0.98549 Alpha virt. eigenvalues -- 1.01658 1.05733 1.07159 1.08644 1.10452 Alpha virt. eigenvalues -- 1.12155 1.12616 1.17260 1.20279 1.22173 Alpha virt. eigenvalues -- 1.25293 1.28681 1.29965 1.32427 1.35556 Alpha virt. eigenvalues -- 1.50450 1.54133 1.57209 1.61434 1.62391 Alpha virt. eigenvalues -- 1.65697 1.70106 1.73440 1.75634 1.80423 Alpha virt. eigenvalues -- 1.87383 1.89858 1.97013 1.99211 2.01534 Alpha virt. eigenvalues -- 2.02939 2.06862 2.07237 2.08204 2.09786 Alpha virt. eigenvalues -- 2.10276 2.14472 2.16118 2.19078 2.20386 Alpha virt. eigenvalues -- 2.23804 2.24122 2.33135 2.33574 2.34597 Alpha virt. eigenvalues -- 2.40375 2.45997 2.49171 2.50556 2.50951 Alpha virt. eigenvalues -- 2.53688 2.56259 2.58498 2.61258 2.71267 Alpha virt. eigenvalues -- 2.71735 2.74053 2.80749 2.85438 2.87939 Alpha virt. eigenvalues -- 2.96708 2.98666 2.99851 3.03064 3.08118 Alpha virt. eigenvalues -- 3.10257 3.13967 3.14976 3.20099 3.26816 Alpha virt. eigenvalues -- 3.28310 3.29066 3.31255 3.33597 3.36222 Alpha virt. eigenvalues -- 3.37482 3.40147 3.41123 3.42972 3.49187 Alpha virt. eigenvalues -- 3.50528 3.52420 3.56979 3.59426 3.68984 Alpha virt. eigenvalues -- 3.75647 3.94274 3.99045 4.00873 4.05051 Alpha virt. eigenvalues -- 4.06762 4.08725 4.10757 4.26420 4.31774 Alpha virt. eigenvalues -- 4.64907 23.60355 23.69733 23.79489 23.82510 Alpha virt. eigenvalues -- 23.88958 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.217733 0.155215 -0.071114 0.014125 -0.020028 -0.020701 2 C 0.155215 5.183935 0.107779 -0.070165 0.036859 -0.029881 3 C -0.071114 0.107779 5.097308 0.402562 0.410216 0.399191 4 H 0.014125 -0.070165 0.402562 0.473122 -0.020743 -0.016212 5 H -0.020028 0.036859 0.410216 -0.020743 0.468534 -0.019068 6 H -0.020701 -0.029881 0.399191 -0.016212 -0.019068 0.468988 7 C 0.091169 0.057659 0.109075 0.043964 -0.062013 0.011214 8 C -0.136169 0.018082 -0.015991 -0.014680 0.015480 0.005328 9 H 0.005355 -0.006723 -0.007551 0.000124 -0.000227 0.000146 10 H 0.005087 -0.016369 0.004928 0.000032 0.000045 -0.000052 11 H -0.013339 0.066669 -0.011516 0.000076 0.000316 -0.000023 12 H 0.002666 0.003599 -0.015529 -0.002676 0.000525 0.000008 13 H -0.043028 0.467928 -0.025187 -0.000399 0.003305 -0.009045 14 H 0.395035 -0.018377 -0.012637 0.000147 -0.000567 0.003076 15 H 0.391004 0.011301 -0.007846 -0.000032 0.003597 -0.000697 16 H 0.422234 -0.028619 0.003443 -0.000198 -0.000121 0.000152 7 8 9 10 11 12 1 C 0.091169 -0.136169 0.005355 0.005087 -0.013339 0.002666 2 C 0.057659 0.018082 -0.006723 -0.016369 0.066669 0.003599 3 C 0.109075 -0.015991 -0.007551 0.004928 -0.011516 -0.015529 4 H 0.043964 -0.014680 0.000124 0.000032 0.000076 -0.002676 5 H -0.062013 0.015480 -0.000227 0.000045 0.000316 0.000525 6 H 0.011214 0.005328 0.000146 -0.000052 -0.000023 0.000008 7 C 5.128927 0.240135 0.003432 -0.009754 -0.098379 0.387229 8 C 0.240135 5.239889 0.375967 0.368165 0.431730 -0.032409 9 H 0.003432 0.375967 0.465346 -0.014546 -0.021051 -0.005048 10 H -0.009754 0.368165 -0.014546 0.454095 -0.015147 -0.000443 11 H -0.098379 0.431730 -0.021051 -0.015147 0.482109 0.004156 12 H 0.387229 -0.032409 -0.005048 -0.000443 0.004156 0.471383 13 H -0.065468 0.012154 -0.000096 -0.000204 -0.000036 -0.007468 14 H 0.013971 0.005043 0.000013 -0.000030 -0.000241 -0.000133 15 H -0.036567 0.006913 0.000050 -0.000010 0.004539 -0.000183 16 H -0.009117 -0.006703 -0.000074 0.000323 -0.000747 -0.000075 13 14 15 16 1 C -0.043028 0.395035 0.391004 0.422234 2 C 0.467928 -0.018377 0.011301 -0.028619 3 C -0.025187 -0.012637 -0.007846 0.003443 4 H -0.000399 0.000147 -0.000032 -0.000198 5 H 0.003305 -0.000567 0.003597 -0.000121 6 H -0.009045 0.003076 -0.000697 0.000152 7 C -0.065468 0.013971 -0.036567 -0.009117 8 C 0.012154 0.005043 0.006913 -0.006703 9 H -0.000096 0.000013 0.000050 -0.000074 10 H -0.000204 -0.000030 -0.000010 0.000323 11 H -0.000036 -0.000241 0.004539 -0.000747 12 H -0.007468 -0.000133 -0.000183 -0.000075 13 H 0.513702 -0.006259 0.005932 -0.003146 14 H -0.006259 0.496270 -0.026079 -0.018557 15 H 0.005932 -0.026079 0.534981 -0.025414 16 H -0.003146 -0.018557 -0.025414 0.488553 Mulliken charges: 1 1 C -0.395244 2 C 0.061108 3 C -0.367132 4 H 0.190953 5 H 0.183889 6 H 0.207576 7 C 0.194523 8 C -0.512933 9 H 0.204884 10 H 0.223881 11 H 0.170884 12 H 0.194397 13 H 0.157315 14 H 0.169323 15 H 0.138510 16 H 0.178065 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.090656 2 C 0.218423 3 C 0.215286 7 C 0.388920 8 C 0.086715 APT charges: 1 1 C 0.032740 2 C -0.055163 3 C -0.102715 4 H 0.074879 5 H 0.042176 6 H 0.095037 7 C 0.607798 8 C -0.243421 9 H 0.113946 10 H 0.141350 11 H 0.070214 12 H 0.063035 13 H 0.053030 14 H 0.043223 15 H 0.026541 16 H 0.037330 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.139834 2 C -0.002133 3 C 0.109377 7 C 0.670834 8 C 0.082088 Electronic spatial extent (au): = 481.0449 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2658 Y= -0.9811 Z= -0.6911 Tot= 1.7442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.2818 YY= -25.2505 ZZ= -27.7835 XY= 1.1341 XZ= -0.4854 YZ= 0.3904 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1568 YY= -0.8119 ZZ= -3.3449 XY= 1.1341 XZ= -0.4854 YZ= 0.3904 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.6843 YYY= -3.9647 ZZZ= -1.3755 XYY= -1.2199 XXY= 0.9053 XXZ= -0.5855 XZZ= 1.8660 YZZ= -0.9514 YYZ= -0.4269 XYZ= 0.8561 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -268.8768 YYYY= -192.3013 ZZZZ= -87.0487 XXXY= 7.5437 XXXZ= 0.1572 YYYX= 1.8916 YYYZ= -1.4510 ZZZX= 0.4226 ZZZY= 3.2713 XXYY= -76.7864 XXZZ= -65.0910 YYZZ= -47.8435 XXYZ= -1.5474 YYXZ= -2.0260 ZZXY= 0.1363 N-N= 1.866666724615D+02 E-N=-8.198354663143D+02 KE= 1.959148394986D+02 Exact polarizability: 67.139 3.900 56.958 -1.094 -0.517 48.455 Approx polarizability: 95.442 9.453 80.037 -3.672 -2.757 72.696 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 --- -3.8191 -0.0002 0.0006 0.0009 4.1079 5.3603 Low frequencies --- 43.8704 157.1265 193.1983 Diagonal vibrational polarizability: 168.2411959 56.4255225 5.3273886 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 -- 43.8664 157.1260 193.1982 Red. masses -- 1.4791 1.3477 1.1615 Frc consts -- 0.0017 0.0196 0.0255 IR Inten -- 12.6784 16.0017 8.0996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.00 -0.06 0.01 -0.01 -0.01 -0.03 0.04 2 6 -0.03 0.06 -0.03 -0.02 0.05 -0.04 0.01 -0.01 0.02 3 6 0.13 0.05 0.02 0.13 0.01 0.00 -0.07 -0.01 -0.02 4 1 0.50 0.15 0.30 -0.17 -0.06 -0.23 0.14 0.05 0.13 5 1 -0.24 0.26 0.08 0.47 -0.09 -0.07 -0.29 0.06 0.03 6 1 0.22 -0.30 -0.33 0.06 0.26 0.33 -0.02 -0.17 -0.23 7 6 -0.05 -0.01 -0.02 -0.04 0.00 -0.00 0.02 0.02 0.00 8 6 -0.02 -0.11 0.03 -0.02 -0.05 0.03 0.04 0.05 -0.04 9 1 -0.07 -0.17 0.01 -0.28 -0.20 0.30 -0.23 -0.08 0.30 10 1 0.02 -0.09 0.09 0.29 -0.34 0.02 0.39 -0.37 -0.18 11 1 -0.01 -0.15 0.06 -0.02 0.18 -0.12 0.08 0.42 -0.27 12 1 -0.07 0.04 -0.08 -0.05 -0.01 0.01 0.02 -0.00 0.02 13 1 -0.06 0.04 -0.01 -0.05 -0.02 0.00 0.03 0.02 -0.01 14 1 -0.01 -0.06 0.16 -0.05 -0.02 -0.02 -0.02 -0.01 -0.05 15 1 0.09 0.14 -0.08 -0.06 0.01 -0.01 -0.08 -0.12 0.09 16 1 -0.22 -0.01 -0.09 -0.08 0.02 -0.00 0.06 0.01 0.12 4 5 6 A A A Frequencies -- 204.6269 263.2302 327.5579 Red. masses -- 1.1466 2.1990 2.4618 Frc consts -- 0.0283 0.0898 0.1556 IR Inten -- 5.4974 10.8139 24.2036 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 0.19 0.06 0.04 -0.10 0.09 -0.02 2 6 -0.02 0.01 -0.02 -0.03 -0.01 -0.04 -0.01 0.11 0.03 3 6 0.07 0.01 0.02 0.05 -0.08 -0.05 0.06 -0.09 -0.09 4 1 0.14 0.02 0.08 0.08 -0.05 -0.07 0.06 -0.04 -0.19 5 1 0.02 0.07 0.02 0.01 -0.11 -0.03 -0.04 -0.25 -0.03 6 1 0.09 -0.07 -0.01 0.06 -0.11 -0.11 0.07 -0.06 -0.23 7 6 -0.03 -0.04 -0.01 -0.06 -0.10 0.02 -0.06 -0.13 0.21 8 6 -0.05 -0.00 -0.01 -0.17 0.10 0.02 0.11 0.02 -0.05 9 1 -0.00 0.04 -0.02 -0.18 0.21 0.28 0.27 0.16 -0.11 10 1 -0.11 0.06 0.00 -0.14 0.00 -0.05 -0.19 -0.02 -0.36 11 1 -0.09 -0.04 0.00 -0.30 0.25 -0.14 0.29 0.16 -0.06 12 1 -0.04 -0.04 -0.01 -0.00 -0.16 0.10 -0.16 -0.30 0.31 13 1 -0.05 -0.01 0.00 -0.11 0.01 0.00 0.04 0.09 0.01 14 1 -0.07 0.27 -0.46 0.21 0.15 0.35 -0.11 0.06 -0.10 15 1 -0.31 -0.35 0.22 0.47 0.13 -0.10 -0.16 0.16 -0.01 16 1 0.51 0.14 0.28 0.09 -0.01 -0.08 -0.09 0.06 -0.07 7 8 9 A A A Frequencies -- 353.7339 565.6704 601.2752 Red. masses -- 2.1748 2.2985 4.3043 Frc consts -- 0.1603 0.4333 0.9169 IR Inten -- 14.2107 0.4577 64.0881 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.13 0.09 -0.07 0.09 0.04 0.00 -0.04 0.01 2 6 0.06 0.08 -0.16 0.15 0.07 0.13 -0.08 -0.23 0.23 3 6 -0.01 0.16 -0.00 -0.01 -0.03 0.02 0.04 0.35 -0.23 4 1 -0.15 0.01 0.16 -0.02 -0.02 -0.03 0.13 0.43 -0.34 5 1 -0.05 0.30 -0.02 -0.04 -0.14 0.05 0.18 0.10 -0.21 6 1 -0.05 0.34 -0.02 -0.01 0.03 -0.10 0.11 -0.20 0.10 7 6 0.02 -0.13 0.03 0.12 -0.12 -0.14 0.04 -0.07 0.05 8 6 -0.02 0.01 -0.01 -0.08 -0.03 -0.05 -0.04 -0.05 0.02 9 1 0.10 0.17 0.06 -0.03 0.15 0.24 0.10 0.10 0.04 10 1 -0.19 0.06 -0.11 -0.05 0.08 0.10 -0.16 -0.13 -0.21 11 1 -0.08 0.06 -0.07 -0.48 -0.06 -0.21 -0.04 0.10 -0.09 12 1 0.02 -0.28 0.16 0.01 -0.14 -0.17 0.05 -0.03 0.02 13 1 0.06 0.07 -0.16 0.02 0.13 0.18 0.01 -0.01 0.11 14 1 0.03 -0.34 0.17 -0.05 -0.20 -0.18 -0.02 0.04 -0.02 15 1 0.06 -0.31 0.09 -0.36 0.31 0.12 -0.06 0.12 0.00 16 1 -0.23 0.04 0.30 -0.21 0.04 -0.05 0.09 -0.18 -0.17 10 11 12 A A A Frequencies -- 808.3038 839.2119 915.6779 Red. masses -- 1.4243 1.6973 1.2644 Frc consts -- 0.5483 0.7043 0.6246 IR Inten -- 13.8956 50.8901 46.2546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.02 -0.08 0.13 0.04 -0.04 -0.02 0.04 2 6 -0.07 -0.04 -0.02 -0.05 -0.06 -0.09 -0.05 -0.03 -0.00 3 6 -0.00 0.02 -0.03 -0.05 -0.05 0.00 0.06 0.00 -0.02 4 1 0.02 0.04 -0.04 0.13 0.02 0.07 -0.22 -0.25 0.18 5 1 -0.00 -0.01 -0.02 0.22 0.18 -0.12 -0.18 0.09 0.02 6 1 0.01 -0.09 0.01 -0.01 -0.38 0.38 -0.01 0.42 -0.24 7 6 0.01 -0.06 -0.05 0.09 -0.03 -0.04 -0.02 -0.04 -0.03 8 6 0.11 0.08 -0.02 0.04 -0.04 0.07 0.09 0.01 0.04 9 1 -0.11 -0.09 0.13 0.27 0.23 0.15 0.16 0.19 0.27 10 1 0.37 0.30 0.49 -0.18 -0.09 -0.21 -0.03 0.06 -0.00 11 1 -0.16 -0.22 0.06 0.01 0.17 -0.09 -0.06 0.06 -0.06 12 1 -0.08 -0.44 0.25 0.23 0.11 -0.11 -0.07 0.26 -0.33 13 1 -0.13 -0.17 0.05 0.04 0.05 -0.18 -0.11 0.04 0.01 14 1 -0.05 0.13 0.13 -0.07 0.17 0.19 -0.09 0.28 0.04 15 1 0.06 -0.06 -0.00 0.05 -0.05 0.02 0.05 0.13 -0.04 16 1 -0.00 0.08 0.09 -0.09 0.21 0.17 0.20 -0.18 -0.17 13 14 15 A A A Frequencies -- 959.9618 973.3767 1049.3447 Red. masses -- 1.1574 1.6925 1.4017 Frc consts -- 0.6284 0.9448 0.9094 IR Inten -- 1.9911 4.3252 9.9261 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.05 0.08 -0.10 -0.07 -0.08 -0.04 -0.04 2 6 0.01 0.01 0.01 -0.06 0.12 0.02 0.05 0.03 0.05 3 6 -0.02 -0.05 -0.07 -0.06 0.01 0.04 -0.00 -0.01 0.00 4 1 0.06 -0.17 0.31 0.16 0.24 -0.20 0.04 0.01 0.02 5 1 0.15 0.47 -0.23 0.17 -0.10 0.00 0.04 0.04 -0.02 6 1 -0.04 -0.09 0.32 -0.01 -0.34 0.17 -0.00 -0.01 0.06 7 6 -0.02 -0.00 0.02 -0.05 -0.02 -0.02 0.03 0.06 0.07 8 6 -0.00 0.02 -0.02 0.11 -0.01 0.04 -0.02 -0.06 -0.09 9 1 -0.09 -0.08 -0.05 0.20 0.24 0.37 -0.03 0.03 0.12 10 1 0.09 0.04 0.09 -0.04 0.14 0.08 -0.03 0.08 0.06 11 1 -0.00 -0.06 0.03 -0.19 0.04 -0.14 -0.34 -0.10 -0.21 12 1 -0.07 -0.09 0.08 -0.31 0.09 -0.23 -0.21 0.00 0.01 13 1 0.07 0.37 -0.14 -0.15 0.21 0.04 0.48 0.03 -0.18 14 1 -0.01 0.01 -0.16 0.09 -0.20 -0.13 -0.11 0.36 0.28 15 1 -0.14 0.29 0.05 0.00 -0.09 -0.04 0.32 -0.21 -0.17 16 1 0.07 -0.21 -0.22 -0.01 -0.09 -0.06 0.23 -0.02 0.05 16 17 18 A A A Frequencies -- 1067.3717 1110.6908 1167.2045 Red. masses -- 1.5209 1.4979 1.7523 Frc consts -- 1.0209 1.0888 1.4066 IR Inten -- 8.4822 1.7720 0.8128 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 -0.03 -0.06 -0.06 0.08 -0.06 -0.05 -0.07 2 6 0.02 -0.05 0.01 0.02 0.04 -0.09 0.06 0.12 0.10 3 6 -0.00 0.01 -0.01 -0.04 0.04 0.08 -0.04 -0.02 -0.06 4 1 -0.02 -0.03 0.03 0.07 0.27 -0.30 0.08 -0.04 0.15 5 1 0.04 0.04 -0.03 0.08 -0.29 0.12 0.13 0.25 -0.17 6 1 0.00 -0.05 0.06 0.02 -0.21 -0.04 -0.04 -0.03 0.11 7 6 -0.06 -0.13 0.10 0.03 -0.09 0.00 0.02 -0.09 -0.07 8 6 0.01 0.08 -0.05 -0.03 0.06 -0.01 -0.04 0.07 0.07 9 1 -0.17 -0.09 -0.00 -0.11 -0.10 -0.15 -0.01 -0.02 -0.18 10 1 0.22 0.03 0.13 0.13 -0.06 0.01 0.08 -0.14 -0.05 11 1 -0.03 -0.19 0.11 0.13 -0.08 0.15 0.33 0.07 0.24 12 1 -0.05 0.54 -0.49 0.23 0.13 -0.10 -0.03 -0.02 -0.16 13 1 0.24 0.01 -0.12 0.04 0.18 -0.14 -0.23 -0.25 0.38 14 1 0.07 -0.21 0.03 -0.13 0.32 -0.02 -0.06 0.15 0.17 15 1 -0.04 -0.14 0.04 0.06 0.26 -0.04 0.27 -0.25 -0.17 16 1 -0.17 0.22 0.17 0.25 -0.29 -0.22 0.18 0.02 0.08 19 20 21 A A A Frequencies -- 1209.0773 1283.8052 1348.6893 Red. masses -- 1.3140 1.3487 1.1390 Frc consts -- 1.1317 1.3097 1.2207 IR Inten -- 12.9967 1.0085 2.6601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.07 -0.00 -0.03 -0.04 -0.00 -0.00 -0.02 2 6 -0.07 -0.02 0.08 -0.06 0.06 0.01 -0.00 -0.04 0.03 3 6 0.05 0.00 0.03 0.01 -0.00 -0.02 -0.03 -0.07 0.05 4 1 -0.15 -0.12 0.03 -0.08 -0.11 0.10 0.29 0.32 -0.35 5 1 -0.11 -0.14 0.11 -0.11 -0.00 0.02 0.24 0.45 -0.15 6 1 0.04 0.02 -0.05 0.01 -0.04 0.12 -0.08 0.41 -0.33 7 6 0.03 -0.03 -0.07 0.08 -0.00 0.09 -0.02 -0.01 0.00 8 6 -0.02 0.03 0.03 0.01 -0.02 -0.08 0.01 -0.01 -0.02 9 1 0.02 -0.00 -0.12 -0.12 -0.09 0.06 -0.03 -0.01 0.06 10 1 0.08 -0.06 0.01 -0.03 0.03 -0.05 -0.03 0.06 0.04 11 1 0.15 0.04 0.11 -0.26 -0.20 -0.09 0.02 0.00 -0.02 12 1 0.05 -0.17 0.05 0.60 0.24 0.13 0.23 0.04 0.08 13 1 0.10 0.79 -0.26 -0.50 0.14 0.22 -0.05 0.16 -0.00 14 1 0.02 -0.04 0.10 0.00 -0.01 0.03 -0.00 0.03 0.06 15 1 0.07 -0.23 -0.06 0.04 -0.09 -0.04 -0.03 -0.02 -0.00 16 1 -0.03 0.10 0.08 0.02 0.01 0.02 -0.02 0.05 0.05 22 23 24 A A A Frequencies -- 1359.5567 1404.4871 1427.6295 Red. masses -- 1.1892 1.1420 1.1345 Frc consts -- 1.2951 1.3272 1.3623 IR Inten -- 55.4883 10.0575 11.7363 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.01 -0.03 0.04 0.03 0.02 -0.06 -0.04 2 6 -0.03 0.02 -0.00 0.01 0.02 0.03 0.04 -0.03 -0.02 3 6 0.01 -0.00 -0.00 -0.01 0.02 -0.00 -0.00 0.01 0.00 4 1 0.00 -0.00 -0.00 -0.09 -0.08 0.08 -0.07 -0.04 0.01 5 1 -0.02 0.02 -0.00 0.09 -0.05 -0.01 0.03 -0.02 0.00 6 1 -0.00 0.03 0.00 0.02 -0.12 -0.05 0.02 -0.10 -0.03 7 6 0.01 -0.00 0.03 -0.06 -0.02 -0.03 0.02 -0.01 0.03 8 6 -0.09 -0.06 -0.05 0.01 -0.05 -0.02 -0.01 -0.03 0.00 9 1 0.48 0.46 -0.13 -0.15 -0.11 0.16 -0.08 -0.17 -0.17 10 1 0.51 -0.08 0.43 -0.21 0.40 0.27 -0.10 0.28 0.26 11 1 0.15 0.14 -0.07 0.32 0.34 -0.12 0.12 0.40 -0.22 12 1 0.11 0.07 0.03 0.35 0.08 0.07 -0.15 0.06 -0.10 13 1 -0.00 -0.07 0.01 0.17 -0.05 -0.04 -0.23 0.14 0.07 14 1 0.01 -0.02 -0.04 0.01 -0.23 -0.11 -0.03 0.32 0.16 15 1 -0.01 -0.00 0.01 0.17 -0.19 -0.02 -0.19 0.30 -0.01 16 1 -0.02 -0.02 -0.03 0.14 -0.12 -0.18 -0.14 0.21 0.31 25 26 27 A A A Frequencies -- 1445.6301 1450.6520 1469.9479 Red. masses -- 1.3096 1.0611 1.2163 Frc consts -- 1.6125 1.3156 1.5485 IR Inten -- 9.8776 19.7356 10.8037 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.08 -0.01 -0.02 0.02 0.01 -0.05 -0.02 -0.01 2 6 -0.07 0.07 0.05 0.02 -0.02 -0.01 0.08 -0.05 -0.01 3 6 0.02 -0.01 -0.01 0.02 -0.03 -0.04 0.00 0.01 -0.01 4 1 -0.01 0.00 -0.08 0.35 0.24 -0.12 -0.02 -0.01 0.01 5 1 -0.25 0.06 0.05 -0.51 -0.08 0.14 -0.04 -0.06 0.02 6 1 -0.01 0.03 0.20 -0.09 0.34 0.54 0.01 -0.07 0.07 7 6 -0.03 -0.03 -0.06 0.01 -0.01 0.01 -0.07 0.03 -0.01 8 6 0.01 0.00 -0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.04 9 1 -0.04 0.04 0.21 -0.04 -0.06 -0.04 0.03 0.21 0.40 10 1 -0.06 0.02 -0.04 -0.05 0.10 0.08 0.00 -0.02 -0.04 11 1 0.15 -0.08 0.12 0.06 0.13 -0.05 0.23 -0.22 0.21 12 1 0.35 0.02 0.08 -0.10 0.01 -0.07 0.04 -0.02 0.09 13 1 0.44 -0.26 -0.12 -0.09 0.08 0.01 -0.14 0.15 0.04 14 1 -0.03 0.34 -0.08 -0.01 -0.07 -0.06 -0.00 -0.22 -0.03 15 1 -0.12 0.24 0.00 0.10 -0.07 -0.02 0.17 0.40 -0.18 16 1 -0.32 0.13 0.20 0.04 -0.03 -0.05 0.32 0.21 0.37 28 29 30 A A A Frequencies -- 1473.8872 1496.0110 1502.4602 Red. masses -- 1.0691 1.1235 1.0738 Frc consts -- 1.3684 1.4815 1.4282 IR Inten -- 5.9225 2.7020 22.7993 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 -0.01 -0.01 -0.04 0.02 0.02 -0.03 2 6 0.02 -0.02 -0.00 -0.03 0.03 0.01 0.04 0.00 -0.02 3 6 -0.04 0.02 -0.03 -0.01 0.00 -0.01 0.01 -0.00 0.01 4 1 0.40 0.06 0.50 0.12 0.02 0.11 -0.11 -0.00 -0.14 5 1 0.33 -0.48 -0.01 0.01 -0.12 0.01 -0.14 0.10 0.02 6 1 -0.08 0.26 -0.02 -0.03 0.09 0.06 0.02 -0.11 0.08 7 6 -0.03 0.01 -0.00 -0.05 -0.02 -0.03 0.00 0.01 0.00 8 6 -0.00 -0.00 -0.02 0.04 0.01 0.04 -0.02 -0.01 -0.04 9 1 0.00 0.07 0.15 0.08 -0.07 -0.26 -0.05 0.11 0.29 10 1 -0.00 0.00 -0.01 0.06 -0.05 -0.01 -0.05 0.04 0.00 11 1 0.08 -0.07 0.07 -0.25 0.09 -0.15 0.26 -0.10 0.17 12 1 0.08 0.01 0.04 0.22 0.03 0.06 -0.06 -0.02 0.00 13 1 -0.04 0.08 -0.00 0.18 -0.10 -0.07 -0.08 0.02 0.04 14 1 -0.02 0.21 0.06 0.10 -0.29 0.43 0.06 0.09 0.52 15 1 -0.11 -0.10 0.06 -0.30 0.24 0.06 -0.47 -0.21 0.23 16 1 -0.19 -0.01 -0.05 0.46 0.02 0.10 0.07 -0.15 -0.24 31 32 33 A A A Frequencies -- 1551.2094 2956.4850 3050.2162 Red. masses -- 2.0662 1.0620 1.0317 Frc consts -- 2.9293 5.4690 5.6555 IR Inten -- 40.5028 56.6526 13.1856 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 2 6 -0.19 0.05 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.03 -0.04 0.01 4 1 0.14 0.02 0.12 -0.00 -0.00 0.00 -0.27 0.41 0.19 5 1 0.16 -0.05 -0.04 0.00 0.00 0.00 -0.12 -0.10 -0.41 6 1 -0.04 0.20 -0.14 0.00 0.00 -0.00 0.70 0.12 0.06 7 6 0.22 -0.01 0.05 -0.00 -0.00 0.00 0.00 0.00 0.00 8 6 -0.06 -0.01 -0.05 -0.04 -0.05 0.03 -0.00 0.00 -0.00 9 1 -0.22 -0.06 0.19 0.08 -0.11 0.05 0.02 -0.02 0.01 10 1 -0.14 0.14 0.03 0.51 0.62 -0.55 -0.00 -0.00 0.00 11 1 0.36 0.02 0.15 -0.07 0.07 0.13 -0.00 0.01 0.01 12 1 -0.36 -0.06 -0.20 -0.01 0.01 0.01 0.01 -0.02 -0.03 13 1 0.10 -0.19 -0.10 0.00 -0.00 0.00 -0.01 -0.01 -0.03 14 1 0.07 -0.34 0.01 0.00 0.00 -0.00 -0.07 -0.01 0.01 15 1 -0.05 0.25 -0.02 -0.00 -0.00 -0.00 0.03 0.01 0.08 16 1 0.28 0.03 0.11 0.00 0.00 -0.00 0.01 0.08 -0.05 34 35 36 A A A Frequencies -- 3051.5248 3064.6834 3105.7288 Red. masses -- 1.0361 1.0700 1.0890 Frc consts -- 5.6845 5.9212 6.1888 IR Inten -- 1.5312 5.1331 2.0482 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.03 2 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.02 -0.06 3 6 0.00 0.01 -0.00 0.00 0.00 -0.00 0.02 -0.01 0.00 4 1 0.04 -0.06 -0.03 0.01 -0.02 -0.01 -0.07 0.12 0.05 5 1 0.02 0.01 0.06 0.00 0.00 0.02 -0.02 -0.02 -0.09 6 1 -0.10 -0.02 -0.01 -0.03 -0.00 -0.00 -0.12 -0.03 -0.01 7 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 8 6 0.00 -0.00 0.00 -0.03 0.04 -0.05 0.00 -0.00 -0.00 9 1 -0.03 0.03 -0.01 0.62 -0.62 0.27 -0.02 0.02 -0.01 10 1 0.01 0.01 -0.01 -0.10 -0.10 0.09 0.00 -0.00 0.00 11 1 0.02 -0.02 -0.03 -0.13 0.19 0.26 -0.02 0.02 0.03 12 1 -0.01 0.01 0.01 -0.01 0.00 0.01 0.06 -0.12 -0.13 13 1 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.41 0.23 0.75 14 1 -0.49 -0.10 0.05 -0.03 -0.01 0.00 -0.09 -0.02 0.02 15 1 0.22 0.09 0.49 0.01 0.00 0.01 -0.11 -0.05 -0.25 16 1 0.07 0.53 -0.37 0.01 0.04 -0.03 0.03 0.16 -0.11 37 38 39 A A A Frequencies -- 3118.4596 3127.0254 3131.2848 Red. masses -- 1.1014 1.1017 1.1010 Frc consts -- 6.3108 6.3470 6.3605 IR Inten -- 0.7197 15.5406 2.6012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.06 0.04 0.01 0.02 -0.06 -0.01 -0.04 2 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.02 -0.01 -0.03 3 6 -0.01 0.00 -0.00 -0.07 0.03 0.01 -0.04 0.02 0.01 4 1 0.05 -0.08 -0.04 0.30 -0.49 -0.22 0.19 -0.31 -0.14 5 1 0.01 0.01 0.04 0.01 0.03 0.10 -0.00 0.01 0.03 6 1 0.09 0.02 0.01 0.51 0.11 0.05 0.29 0.06 0.03 7 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 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 1 -0.01 0.01 -0.01 -0.01 0.01 -0.00 0.02 -0.02 0.01 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 0.01 -0.00 0.00 0.00 0.03 -0.03 -0.05 12 1 -0.02 0.04 0.04 -0.04 0.08 0.09 0.00 -0.01 -0.00 13 1 -0.08 -0.04 -0.14 0.03 0.01 0.05 0.17 0.10 0.32 14 1 0.55 0.09 -0.05 -0.40 -0.07 0.05 0.48 0.09 -0.07 15 1 -0.15 -0.07 -0.31 -0.14 -0.06 -0.33 0.23 0.10 0.54 16 1 0.07 0.58 -0.40 0.01 -0.01 0.01 -0.02 -0.09 0.05 40 41 42 A A A Frequencies -- 3142.1328 3164.3354 3182.2129 Red. masses -- 1.0933 1.0997 1.1080 Frc consts -- 6.3597 6.4875 6.6107 IR Inten -- 1.7843 3.9719 2.7667 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 2 6 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 3 6 0.01 -0.00 0.01 0.00 0.00 0.01 -0.02 -0.04 -0.08 4 1 -0.05 0.09 0.04 0.01 -0.01 -0.01 -0.19 0.29 0.13 5 1 -0.03 -0.03 -0.10 -0.03 -0.02 -0.10 0.24 0.19 0.82 6 1 -0.09 -0.02 -0.00 -0.03 -0.00 0.00 0.25 0.03 0.00 7 6 0.03 -0.05 -0.06 0.01 -0.02 -0.02 0.00 -0.01 -0.01 8 6 -0.02 0.02 0.02 0.05 -0.05 -0.05 0.00 -0.00 -0.00 9 1 0.07 -0.08 0.04 -0.22 0.22 -0.10 -0.02 0.02 -0.01 10 1 0.00 0.02 -0.01 -0.03 -0.07 0.04 -0.01 -0.01 0.01 11 1 0.13 -0.17 -0.26 -0.32 0.44 0.66 -0.02 0.04 0.05 12 1 -0.31 0.56 0.63 -0.12 0.23 0.25 -0.03 0.06 0.07 13 1 0.08 0.04 0.13 0.02 0.01 0.03 0.04 0.02 0.08 14 1 0.00 -0.00 0.00 0.03 0.01 -0.00 0.01 0.00 -0.00 15 1 -0.01 -0.00 -0.02 0.03 0.01 0.07 0.01 0.01 0.02 16 1 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 ------------------- - 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 1 and mass 1.00783 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 Molecular mass: 71.08608 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 290.591717 438.050666 582.461978 X 0.999996 0.000162 0.002796 Y -0.000216 0.999810 0.019514 Z -0.002793 -0.019515 0.999806 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.29806 0.19773 0.14870 Rotational constants (GHZ): 6.21057 4.11994 3.09847 Zero-point vibrational energy 383514.2 (Joules/Mol) 91.66208 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 63.11 226.07 277.97 294.41 378.73 (Kelvin) 471.28 508.94 813.87 865.10 1162.97 1207.44 1317.46 1381.17 1400.47 1509.77 1535.71 1598.04 1679.35 1739.59 1847.11 1940.46 1956.10 2020.74 2054.04 2079.94 2087.16 2114.93 2120.59 2152.43 2161.71 2231.84 4253.72 4388.58 4390.46 4409.40 4468.45 4486.77 4499.09 4505.22 4520.83 4552.77 4578.49 Zero-point correction= 0.146073 (Hartree/Particle) Thermal correction to Energy= 0.153538 Thermal correction to Enthalpy= 0.154482 Thermal correction to Gibbs Free Energy= 0.115192 Sum of electronic and zero-point Energies= -196.763245 Sum of electronic and thermal Energies= -196.755780 Sum of electronic and thermal Enthalpies= -196.754836 Sum of electronic and thermal Free Energies= -196.794126 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 96.346 25.612 82.693 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.701 Rotational 0.889 2.981 25.808 Vibrational 94.569 19.650 18.184 Vibration 1 0.595 1.980 5.076 Vibration 2 0.621 1.895 2.584 Vibration 3 0.635 1.849 2.197 Vibration 4 0.640 1.833 2.091 Vibration 5 0.670 1.740 1.640 Vibration 6 0.711 1.620 1.272 Vibration 7 0.730 1.568 1.150 Vibration 8 0.922 1.106 0.513 Vibration 9 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.103628D-52 -52.984525 -122.001377 Total V=0 0.160049D+15 14.204253 32.706500 Vib (Bot) 0.451296D-65 -65.345539 -150.463663 Vib (Bot) 1 0.471519D+01 0.673499 1.550788 Vib (Bot) 2 0.128777D+01 0.109839 0.252914 Vib (Bot) 3 0.103472D+01 0.014822 0.034129 Vib (Bot) 4 0.972691D+00 -0.012025 -0.027689 Vib (Bot) 5 0.736699D+00 -0.132710 -0.305576 Vib (Bot) 6 0.571276D+00 -0.243154 -0.559884 Vib (Bot) 7 0.520308D+00 -0.283739 -0.653334 Vib (Bot) 8 0.273238D+00 -0.563459 -1.297412 Vib (Bot) 9 0.248012D+00 -0.605527 -1.394277 Vib (V=0) 0.697010D+02 1.843239 4.244214 Vib (V=0) 1 0.524162D+01 0.719466 1.656631 Vib (V=0) 2 0.188143D+01 0.274489 0.632034 Vib (V=0) 3 0.164919D+01 0.217271 0.500285 Vib (V=0) 4 0.159368D+01 0.202400 0.466044 Vib (V=0) 5 0.139035D+01 0.143124 0.329556 Vib (V=0) 6 0.125918D+01 0.100088 0.230461 Vib (V=0) 7 0.122161D+01 0.086932 0.200169 Vib (V=0) 8 0.106979D+01 0.029298 0.067461 Vib (V=0) 9 0.105813D+01 0.024539 0.056504 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.235576D+08 7.372131 16.974958 Rotational 0.974727D+05 4.988883 11.487328 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000581 0.000002834 -0.000009090 2 6 -0.000011302 -0.000009233 0.000000795 3 6 0.000036099 0.000009554 0.000012575 4 1 -0.000001848 -0.000003337 -0.000002918 5 1 -0.000008394 -0.000001709 -0.000005188 6 1 -0.000003621 -0.000004486 -0.000000186 7 6 -0.000015522 -0.000001797 -0.000016862 8 6 0.000009351 0.000009175 -0.000008259 9 1 -0.000003190 -0.000006192 0.000001268 10 1 -0.000006902 0.000000368 0.000010375 11 1 0.000006614 0.000000772 0.000004594 12 1 -0.000000157 -0.000003181 0.000001154 13 1 -0.000001758 0.000004183 0.000005550 14 1 -0.000000919 0.000000512 0.000003360 15 1 -0.000000259 0.000000483 0.000001466 16 1 0.000001227 0.000002053 0.000001366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036099 RMS 0.000008086 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019278 RMS 0.000004898 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 --- 0.00016 0.00192 0.00238 0.00717 0.01595 Eigenvalues --- 0.02455 0.03239 0.04317 0.04449 0.04523 Eigenvalues --- 0.04604 0.04717 0.05279 0.06242 0.08178 Eigenvalues --- 0.09323 0.10401 0.11523 0.12152 0.12308 Eigenvalues --- 0.12685 0.14400 0.14554 0.15713 0.16054 Eigenvalues --- 0.16899 0.19576 0.21268 0.29590 0.31090 Eigenvalues --- 0.32882 0.33708 0.33743 0.33943 0.34074 Eigenvalues --- 0.34340 0.34516 0.34746 0.34935 0.35331 Eigenvalues --- 0.35446 0.42797 Angle between quadratic step and forces= 66.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019237 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86394 0.00001 0.00000 0.00004 0.00004 2.86398 R2 2.05962 -0.00000 0.00000 -0.00000 -0.00000 2.05962 R3 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R4 2.06284 -0.00000 0.00000 -0.00001 -0.00001 2.06283 R5 3.15243 0.00002 0.00000 0.00005 0.00005 3.15249 R6 2.67299 0.00000 0.00000 0.00002 0.00002 2.67301 R7 2.05745 0.00001 0.00000 0.00002 0.00002 2.05747 R8 2.05838 -0.00000 0.00000 -0.00000 -0.00000 2.05837 R9 2.05110 -0.00000 0.00000 -0.00000 -0.00000 2.05110 R10 2.06242 -0.00001 0.00000 -0.00003 -0.00003 2.06239 R11 2.75697 -0.00001 0.00000 -0.00006 -0.00006 2.75691 R12 2.05746 0.00000 0.00000 0.00001 0.00001 2.05747 R13 2.06604 0.00001 0.00000 0.00003 0.00003 2.06607 R14 2.09019 0.00001 0.00000 0.00003 0.00003 2.09022 R15 2.05326 -0.00000 0.00000 -0.00001 -0.00001 2.05325 A1 1.91713 -0.00000 0.00000 -0.00004 -0.00004 1.91709 A2 1.97116 -0.00000 0.00000 -0.00002 -0.00002 1.97114 A3 1.91299 0.00000 0.00000 0.00002 0.00002 1.91302 A4 1.88613 0.00000 0.00000 0.00001 0.00001 1.88614 A5 1.88033 0.00000 0.00000 0.00001 0.00001 1.88034 A6 1.89370 0.00000 0.00000 0.00002 0.00002 1.89372 A7 1.94374 -0.00001 0.00000 -0.00009 -0.00009 1.94365 A8 2.14167 -0.00000 0.00000 -0.00001 -0.00001 2.14166 A9 1.98480 0.00000 0.00000 -0.00002 -0.00002 1.98478 A10 1.51360 0.00001 0.00000 0.00025 0.00025 1.51385 A11 1.82652 0.00000 0.00000 0.00001 0.00001 1.82653 A12 1.96913 -0.00000 0.00000 -0.00007 -0.00007 1.96906 A13 2.03083 0.00000 0.00000 -0.00004 -0.00004 2.03078 A14 1.92820 -0.00001 0.00000 -0.00021 -0.00021 1.92799 A15 1.72993 0.00000 0.00000 0.00010 0.00010 1.73004 A16 1.94593 0.00001 0.00000 -0.00001 -0.00001 1.94592 A17 1.88011 0.00000 0.00000 0.00010 0.00010 1.88020 A18 1.93631 0.00000 0.00000 0.00011 0.00011 1.93642 A19 2.22543 0.00001 0.00000 0.00006 0.00006 2.22550 A20 2.03009 -0.00000 0.00000 -0.00002 -0.00002 2.03008 A21 2.02725 -0.00001 0.00000 -0.00005 -0.00005 2.02720 A22 1.95502 0.00000 0.00000 -0.00003 -0.00003 1.95499 A23 1.81645 -0.00001 0.00000 -0.00003 -0.00003 1.81642 A24 2.00785 -0.00000 0.00000 0.00004 0.00004 2.00788 A25 1.82371 -0.00000 0.00000 -0.00014 -0.00014 1.82357 A26 1.95514 -0.00000 0.00000 -0.00000 -0.00000 1.95514 A27 1.88914 0.00001 0.00000 0.00016 0.00016 1.88930 D1 -1.13864 0.00000 0.00000 0.00032 0.00032 -1.13832 D2 -2.88870 -0.00000 0.00000 0.00007 0.00007 -2.88863 D3 0.91986 -0.00000 0.00000 0.00025 0.00025 0.92011 D4 0.96823 0.00000 0.00000 0.00029 0.00029 0.96852 D5 -0.78184 -0.00000 0.00000 0.00004 0.00004 -0.78180 D6 3.02673 -0.00000 0.00000 0.00022 0.00022 3.02695 D7 3.08182 0.00000 0.00000 0.00032 0.00032 3.08214 D8 1.33176 -0.00000 0.00000 0.00007 0.00007 1.33183 D9 -1.14286 0.00000 0.00000 0.00025 0.00025 -1.14261 D10 -3.03370 0.00000 0.00000 0.00032 0.00032 -3.03338 D11 -0.79221 -0.00000 0.00000 0.00007 0.00007 -0.79214 D12 1.24128 -0.00000 0.00000 0.00016 0.00016 1.24144 D13 -0.86997 0.00000 0.00000 0.00040 0.00040 -0.86956 D14 1.37153 -0.00000 0.00000 0.00015 0.00015 1.37167 D15 -2.87817 -0.00000 0.00000 0.00024 0.00024 -2.87793 D16 1.09778 0.00000 0.00000 0.00040 0.00040 1.09818 D17 -2.94391 -0.00000 0.00000 0.00014 0.00014 -2.94377 D18 -0.91042 -0.00000 0.00000 0.00023 0.00023 -0.91019 D19 0.35124 0.00000 0.00000 0.00029 0.00029 0.35153 D20 -2.82253 -0.00000 0.00000 0.00011 0.00011 -2.82242 D21 -1.62776 0.00001 0.00000 0.00023 0.00023 -1.62753 D22 1.48166 0.00000 0.00000 0.00005 0.00005 1.48171 D23 2.83114 0.00000 0.00000 0.00012 0.00012 2.83126 D24 -0.34263 -0.00000 0.00000 -0.00006 -0.00006 -0.34269 D25 2.36792 0.00000 0.00000 -0.00021 -0.00021 2.36771 D26 -1.95507 -0.00001 0.00000 -0.00041 -0.00041 -1.95547 D27 0.10875 0.00000 0.00000 -0.00021 -0.00021 0.10854 D28 -0.74154 0.00000 0.00000 -0.00003 -0.00003 -0.74157 D29 1.21866 -0.00000 0.00000 -0.00023 -0.00023 1.21843 D30 -3.00072 0.00000 0.00000 -0.00003 -0.00003 -3.00075 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000589 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-1.124693D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5155 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0898 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.6682 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4145 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0888 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0892 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0854 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0914 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4589 -DE/DX = 0.0 ! ! R12 R(7,12) 1.0888 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0933 -DE/DX = 0.0 ! ! R14 R(8,10) 1.1061 -DE/DX = 0.0 ! ! R15 R(8,11) 1.0865 -DE/DX = 0.0 ! ! A1 A(2,1,14) 109.8433 -DE/DX = 0.0 ! ! A2 A(2,1,15) 112.9394 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.6065 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.0675 -DE/DX = 0.0 ! ! A5 A(14,1,16) 107.7351 -DE/DX = 0.0 ! ! A6 A(15,1,16) 108.501 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3682 -DE/DX = 0.0 ! ! A8 A(1,2,7) 122.7086 -DE/DX = 0.0 ! ! A9 A(1,2,13) 113.7205 -DE/DX = 0.0 ! ! A10 A(3,2,7) 86.7228 -DE/DX = 0.0 ! ! A11 A(3,2,13) 104.652 -DE/DX = 0.0 ! ! A12 A(7,2,13) 112.8228 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.3578 -DE/DX = 0.0 ! ! A14 A(2,3,5) 110.478 -DE/DX = 0.0 ! ! A15 A(2,3,6) 99.1178 -DE/DX = 0.0 ! ! A16 A(4,3,5) 111.4937 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.7222 -DE/DX = 0.0 ! ! A18 A(5,3,6) 110.9427 -DE/DX = 0.0 ! ! A19 A(2,7,8) 127.508 -DE/DX = 0.0 ! ! A20 A(2,7,12) 116.3158 -DE/DX = 0.0 ! ! A21 A(8,7,12) 116.1527 -DE/DX = 0.0 ! ! A22 A(7,8,9) 112.0144 -DE/DX = 0.0 ! ! A23 A(7,8,10) 104.0751 -DE/DX = 0.0 ! ! A24 A(7,8,11) 115.0411 -DE/DX = 0.0 ! ! A25 A(9,8,10) 104.4911 -DE/DX = 0.0 ! ! A26 A(9,8,11) 112.0211 -DE/DX = 0.0 ! ! A27 A(10,8,11) 108.2395 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -65.2391 -DE/DX = 0.0 ! ! D2 D(14,1,2,7) -165.5105 -DE/DX = 0.0 ! ! D3 D(14,1,2,13) 52.7042 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) 55.4753 -DE/DX = 0.0 ! ! D5 D(15,1,2,7) -44.796 -DE/DX = 0.0 ! ! D6 D(15,1,2,13) 173.4187 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 176.5755 -DE/DX = 0.0 ! ! D8 D(16,1,2,7) 76.3042 -DE/DX = 0.0 ! ! D9 D(16,1,2,13) -65.4811 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -173.8183 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -45.3903 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 71.1203 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) -49.8453 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 78.5827 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -164.9067 -DE/DX = 0.0 ! ! D16 D(13,2,3,4) 62.8982 -DE/DX = 0.0 ! ! D17 D(13,2,3,5) -168.6738 -DE/DX = 0.0 ! ! D18 D(13,2,3,6) -52.1632 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) 20.1246 -DE/DX = 0.0 ! ! D20 D(1,2,7,12) -161.719 -DE/DX = 0.0 ! ! D21 D(3,2,7,8) -93.2638 -DE/DX = 0.0 ! ! D22 D(3,2,7,12) 84.8926 -DE/DX = 0.0 ! ! D23 D(13,2,7,8) 162.2122 -DE/DX = 0.0 ! ! D24 D(13,2,7,12) -19.6314 -DE/DX = 0.0 ! ! D25 D(2,7,8,9) 135.6719 -DE/DX = 0.0 ! ! D26 D(2,7,8,10) -112.0172 -DE/DX = 0.0 ! ! D27 D(2,7,8,11) 6.2307 -DE/DX = 0.0 ! ! D28 D(12,7,8,9) -42.4871 -DE/DX = 0.0 ! ! D29 D(12,7,8,10) 69.8238 -DE/DX = 0.0 ! ! D30 D(12,7,8,11) -171.9283 -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 0.686229D+00 0.174422D+01 0.581809D+01 x -0.243934D+00 -0.620017D+00 -0.206815D+01 y -0.253313D+00 -0.643856D+00 -0.214767D+01 z 0.589270D+00 0.149777D+01 0.499604D+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 0.575171D+02 0.852316D+01 0.948329D+01 aniso 0.176787D+02 0.261971D+01 0.291482D+01 xx 0.586218D+02 0.868685D+01 0.966542D+01 yx 0.935378D+01 0.138609D+01 0.154223D+01 yy 0.596948D+02 0.884586D+01 0.984235D+01 zx 0.190358D+01 0.282082D+00 0.313858D+00 zy -0.216653D+01 -0.321046D+00 -0.357212D+00 zz 0.542348D+02 0.803677D+01 0.894211D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.08996236 0.32131329 -0.49438689 6 0.55678365 1.14483774 2.17125750 6 3.58584846 0.58665228 2.84284808 1 4.17103970 0.93758721 4.78483480 1 4.12335301 -1.29356862 2.22409130 1 4.45555139 2.03054829 1.65441805 6 -0.03262873 -0.32947427 4.32157860 6 -0.57873216 -3.03047531 4.40667911 1 0.39634097 -3.96891837 5.96779745 1 -2.60220738 -3.12396946 4.92214338 1 -0.32173443 -4.02553189 2.62912212 1 -0.02778447 0.65216580 6.12975674 1 0.31489182 3.16204662 2.49597628 1 0.94472920 1.47329907 -1.85246318 1 0.36355106 -1.65462546 -0.85633548 1 -2.10450202 0.60384558 -0.83659464 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.686229D+00 0.174422D+01 0.581809D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.686229D+00 0.174422D+01 0.581809D+01 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 0.575171D+02 0.852316D+01 0.948329D+01 aniso 0.176787D+02 0.261971D+01 0.291482D+01 xx 0.582119D+02 0.862612D+01 0.959785D+01 yx 0.742949D+01 0.110094D+01 0.122496D+01 yy 0.561402D+02 0.831912D+01 0.925627D+01 zx -0.259591D+01 -0.384674D+00 -0.428008D+00 zy -0.638911D+01 -0.946769D+00 -0.105342D+01 zz 0.581993D+02 0.862424D+01 0.959576D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-311+G(2d,p)\C5H11(1+)\BESSELMAN\11- May-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C5H11(+1) secondary cation\\1,1\C,0.0366241771,0.2575 004689,-0.1788110791\C,-0.1765890615,0.1164774255,1.3150040918\C,1.211 8757434,-0.4015942142,2.0809319526\H,1.1220831358,-0.6307089917,3.1420 168586\H,1.6636074202,-1.2228353105,1.5335910794\H,1.8104262572,0.5061 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THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 36 minutes 9.4 seconds. Elapsed time: 0 days 0 hours 3 minutes 1.5 seconds. File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Tue May 11 09:19:47 2021.