Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273829/Gau-618529.inp" -scrdir="/scratch/webmo-1704971/273829/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 618530. 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 10-Sep-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 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; ---------------------------------- C6H13(+1) 3-methyl-3-pentyl cation ---------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 4 A6 5 D5 0 H 3 B8 4 A7 5 D6 0 C 2 B9 1 A8 3 D7 0 C 10 B10 2 A9 1 D8 0 H 11 B11 10 A10 2 D9 0 H 11 B12 10 A11 2 D10 0 H 11 B13 10 A12 2 D11 0 H 10 B14 11 A13 12 D12 0 H 10 B15 11 A14 12 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.54 B10 1.54 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.09 B17 1.09 B18 1.09 A1 120. A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 120. A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 A16 109.47122 A17 109.47122 D1 0. D2 -180. D3 -60. D4 60. D5 60. D6 -60. D7 -180. D8 180. D9 180. D10 -60. D11 60. D12 60. D13 -60. D14 -180. D15 -60. D16 60. 15 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(1,17) 1.09 estimate D2E/DX2 ! ! R3 R(1,18) 1.09 estimate D2E/DX2 ! ! R4 R(1,19) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,10) 1.54 estimate D2E/DX2 ! ! R7 R(3,4) 1.54 estimate D2E/DX2 ! ! R8 R(3,8) 1.09 estimate D2E/DX2 ! ! R9 R(3,9) 1.09 estimate D2E/DX2 ! ! R10 R(4,5) 1.09 estimate D2E/DX2 ! ! R11 R(4,6) 1.09 estimate D2E/DX2 ! ! R12 R(4,7) 1.09 estimate D2E/DX2 ! ! R13 R(10,11) 1.54 estimate D2E/DX2 ! ! R14 R(10,15) 1.09 estimate D2E/DX2 ! ! R15 R(10,16) 1.09 estimate D2E/DX2 ! ! R16 R(11,12) 1.09 estimate D2E/DX2 ! ! R17 R(11,13) 1.09 estimate D2E/DX2 ! ! R18 R(11,14) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,19) 109.4712 estimate D2E/DX2 ! ! A4 A(17,1,18) 109.4712 estimate D2E/DX2 ! ! A5 A(17,1,19) 109.4712 estimate D2E/DX2 ! ! A6 A(18,1,19) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,10) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,10) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A11 A(2,3,8) 109.4712 estimate D2E/DX2 ! ! A12 A(2,3,9) 109.4712 estimate D2E/DX2 ! ! A13 A(4,3,8) 109.4712 estimate D2E/DX2 ! ! A14 A(4,3,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,3,9) 109.4712 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A17 A(3,4,6) 109.4712 estimate D2E/DX2 ! ! A18 A(3,4,7) 109.4712 estimate D2E/DX2 ! ! A19 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A20 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A21 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A22 A(2,10,11) 109.4712 estimate D2E/DX2 ! ! A23 A(2,10,15) 109.4712 estimate D2E/DX2 ! ! A24 A(2,10,16) 109.4712 estimate D2E/DX2 ! ! A25 A(11,10,15) 109.4712 estimate D2E/DX2 ! ! A26 A(11,10,16) 109.4712 estimate D2E/DX2 ! ! A27 A(15,10,16) 109.4712 estimate D2E/DX2 ! ! A28 A(10,11,12) 109.4712 estimate D2E/DX2 ! ! A29 A(10,11,13) 109.4712 estimate D2E/DX2 ! ! A30 A(10,11,14) 109.4712 estimate D2E/DX2 ! ! A31 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A32 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A33 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(17,1,2,10) 0.0 estimate D2E/DX2 ! ! D3 D(18,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(18,1,2,10) 120.0 estimate D2E/DX2 ! ! D5 D(19,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(19,1,2,10) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 120.0 estimate D2E/DX2 ! ! D9 D(1,2,3,9) -120.0 estimate D2E/DX2 ! ! D10 D(10,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(10,2,3,8) -60.0 estimate D2E/DX2 ! ! D12 D(10,2,3,9) 60.0 estimate D2E/DX2 ! ! D13 D(1,2,10,11) 180.0 estimate D2E/DX2 ! ! D14 D(1,2,10,15) -60.0 estimate D2E/DX2 ! ! D15 D(1,2,10,16) 60.0 estimate D2E/DX2 ! ! D16 D(3,2,10,11) 0.0 estimate D2E/DX2 ! ! D17 D(3,2,10,15) 120.0 estimate D2E/DX2 ! ! D18 D(3,2,10,16) -120.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) -180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,6) -60.0 estimate D2E/DX2 ! ! D21 D(2,3,4,7) 60.0 estimate D2E/DX2 ! ! D22 D(8,3,4,5) 60.0 estimate D2E/DX2 ! ! D23 D(8,3,4,6) 180.0 estimate D2E/DX2 ! ! D24 D(8,3,4,7) -60.0 estimate D2E/DX2 ! ! D25 D(9,3,4,5) -60.0 estimate D2E/DX2 ! ! D26 D(9,3,4,6) 60.0 estimate D2E/DX2 ! ! D27 D(9,3,4,7) 180.0 estimate D2E/DX2 ! ! D28 D(2,10,11,12) 180.0 estimate D2E/DX2 ! ! D29 D(2,10,11,13) -60.0 estimate D2E/DX2 ! ! D30 D(2,10,11,14) 60.0 estimate D2E/DX2 ! ! D31 D(15,10,11,12) 60.0 estimate D2E/DX2 ! ! D32 D(15,10,11,13) 180.0 estimate D2E/DX2 ! ! D33 D(15,10,11,14) -60.0 estimate D2E/DX2 ! ! D34 D(16,10,11,12) -60.0 estimate D2E/DX2 ! ! D35 D(16,10,11,13) 60.0 estimate D2E/DX2 ! ! D36 D(16,10,11,14) 180.0 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= 97 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.333679 0.000000 2.310000 4 6 0 2.504202 0.000000 1.309262 5 1 0 3.448169 -0.000000 1.854262 6 1 0 2.446461 -0.889981 0.682605 7 1 0 2.446461 0.889981 0.682605 8 1 0 1.391420 0.889981 2.936657 9 1 0 1.391420 -0.889981 2.936657 10 6 0 -1.333679 0.000000 2.310000 11 6 0 -1.052276 0.000000 3.824071 12 1 0 -1.996244 0.000000 4.369071 13 1 0 -0.480705 -0.889981 4.087395 14 1 0 -0.480705 0.889981 4.087395 15 1 0 -1.905250 0.889981 2.046676 16 1 0 -1.905250 -0.889981 2.046676 17 1 0 -1.027662 0.000000 -0.363333 18 1 0 0.513831 0.889981 -0.363333 19 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.667358 1.540000 0.000000 4 C 2.825808 2.514809 1.540000 0.000000 5 H 3.915119 3.462461 2.163046 1.090000 0.000000 6 H 2.691317 2.740870 2.163046 1.090000 1.779963 7 H 2.691317 2.740870 2.163046 1.090000 1.779963 8 H 3.369283 2.163046 1.090000 2.163046 2.488748 9 H 3.369283 2.163046 1.090000 2.163046 2.488748 10 C 2.667358 1.540000 2.667358 3.966208 4.803517 11 C 3.966208 2.514809 2.825808 4.355778 4.912653 12 H 4.803517 3.462461 3.915119 5.442099 5.997158 13 H 4.210694 2.740870 2.691317 4.173698 4.605975 14 H 4.210694 2.740870 2.691317 4.173698 4.605975 15 H 2.934438 2.163046 3.369283 4.558412 5.430303 16 H 2.934438 2.163046 3.369283 4.558412 5.430303 17 H 1.090000 2.163046 3.566881 3.907894 4.995077 18 H 1.090000 2.163046 2.934438 2.747948 3.784196 19 H 1.090000 2.163046 2.934438 2.747948 3.784196 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 3.059760 2.488748 0.000000 9 H 2.488748 3.059760 1.779963 0.000000 10 C 4.210694 4.210694 2.934438 2.934438 0.000000 11 C 4.785608 4.785608 2.747948 2.747948 1.540000 12 H 5.841210 5.841210 3.784196 3.784196 2.163046 13 H 4.490089 4.830028 2.827952 2.197509 2.163046 14 H 4.830028 4.490089 2.197509 2.827952 2.163046 15 H 4.895544 4.560492 3.414689 3.850762 1.090000 16 H 4.560492 4.895544 3.850762 3.414689 1.090000 17 H 3.735717 3.735717 4.187357 4.187357 2.690791 18 H 2.827952 2.197509 3.414689 3.850762 3.369283 19 H 2.197509 2.827952 3.850762 3.414689 3.369283 11 12 13 14 15 11 C 0.000000 12 H 1.090000 0.000000 13 H 1.090000 1.779963 0.000000 14 H 1.090000 1.779963 1.779963 0.000000 15 H 2.163046 2.488748 3.059760 2.488748 0.000000 16 H 2.163046 2.488748 2.488748 3.059760 1.779963 17 H 4.187477 4.830508 4.571675 4.571675 2.714843 18 H 4.558412 5.430303 4.895544 4.560492 3.414689 19 H 4.558412 5.430303 4.560492 4.895544 3.850762 16 17 18 19 16 H 0.000000 17 H 2.714843 0.000000 18 H 3.850762 1.779963 0.000000 19 H 3.414689 1.779963 1.779963 0.000000 Stoichiometry C6H13(1+) Framework group CS[SG(C6H3),X(H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.940607 1.655988 0.000000 2 6 0 0.000000 0.436620 0.000000 3 6 0 -0.585700 -0.987654 0.000000 4 6 0 -2.123751 -0.910209 0.000000 5 1 0 -2.538305 -1.918299 0.000000 6 1 0 -2.460785 -0.378756 0.889981 7 1 0 -2.460785 -0.378756 -0.889981 8 1 0 -0.248666 -1.519107 -0.889981 9 1 0 -0.248666 -1.519107 0.889981 10 6 0 1.526307 0.641525 -0.000000 11 6 0 2.228263 -0.729189 -0.000000 12 1 0 3.308572 -0.584158 -0.000000 13 1 0 1.936529 -1.286795 0.889981 14 1 0 1.936529 -1.286795 -0.889981 15 1 0 1.818042 1.199131 -0.889981 16 1 0 1.818042 1.199131 0.889981 17 1 0 -0.348825 2.571353 0.000000 18 1 0 -1.569375 1.629834 -0.889981 19 1 0 -1.569375 1.629834 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8911577 2.3660224 1.6792326 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 159 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 240 basis functions, 356 primitive gaussians, 252 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 246.4344847779 Hartrees. NAtoms= 19 NActive= 19 NUniq= 14 SFac= 1.84D+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= 240 RedAO= T EigKep= 1.10D-05 NBF= 159 81 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 159 81 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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (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 of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -236.234559149 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (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 -- -10.49895 -10.38383 -10.38236 -10.37925 -10.32934 Alpha occ. eigenvalues -- -10.32812 -1.03921 -0.95225 -0.92823 -0.84018 Alpha occ. eigenvalues -- -0.81418 -0.73135 -0.67717 -0.66354 -0.63967 Alpha occ. eigenvalues -- -0.63447 -0.61572 -0.58200 -0.55824 -0.54744 Alpha occ. eigenvalues -- -0.54267 -0.53866 -0.53270 -0.52758 Alpha virt. eigenvalues -- -0.32514 -0.15470 -0.12191 -0.11772 -0.11181 Alpha virt. eigenvalues -- -0.09554 -0.08681 -0.08097 -0.08031 -0.07431 Alpha virt. eigenvalues -- -0.05839 -0.05537 -0.04269 -0.04123 -0.03584 Alpha virt. eigenvalues -- -0.03329 -0.02702 -0.01844 -0.01208 0.00202 Alpha virt. eigenvalues -- 0.00419 0.00769 0.01161 0.02365 0.03022 Alpha virt. eigenvalues -- 0.04048 0.04312 0.04601 0.06185 0.07031 Alpha virt. eigenvalues -- 0.07129 0.07613 0.08142 0.09061 0.09471 Alpha virt. eigenvalues -- 0.10352 0.10888 0.11121 0.12261 0.12707 Alpha virt. eigenvalues -- 0.13917 0.16593 0.17253 0.22272 0.24591 Alpha virt. eigenvalues -- 0.25477 0.25830 0.28328 0.30011 0.30482 Alpha virt. eigenvalues -- 0.30660 0.31992 0.32884 0.35099 0.36204 Alpha virt. eigenvalues -- 0.37496 0.37838 0.38862 0.39917 0.40916 Alpha virt. eigenvalues -- 0.41899 0.42676 0.42729 0.45944 0.46385 Alpha virt. eigenvalues -- 0.47106 0.47717 0.49267 0.49448 0.51190 Alpha virt. eigenvalues -- 0.51372 0.52530 0.54864 0.55768 0.56171 Alpha virt. eigenvalues -- 0.57800 0.59271 0.62973 0.65740 0.68915 Alpha virt. eigenvalues -- 0.70775 0.71723 0.74301 0.75833 0.76306 Alpha virt. eigenvalues -- 0.77818 0.80663 0.84274 0.85373 0.87067 Alpha virt. eigenvalues -- 0.93149 0.93716 0.97730 1.00516 1.01309 Alpha virt. eigenvalues -- 1.02876 1.04406 1.06835 1.08100 1.09144 Alpha virt. eigenvalues -- 1.09960 1.10291 1.13998 1.14657 1.17174 Alpha virt. eigenvalues -- 1.18262 1.19089 1.24817 1.31232 1.32044 Alpha virt. eigenvalues -- 1.33277 1.37994 1.47431 1.49301 1.50063 Alpha virt. eigenvalues -- 1.54561 1.57331 1.58228 1.62739 1.63301 Alpha virt. eigenvalues -- 1.70086 1.71622 1.75138 1.78802 1.81820 Alpha virt. eigenvalues -- 1.86671 1.87848 1.94546 1.99428 2.00622 Alpha virt. eigenvalues -- 2.00747 2.02193 2.05013 2.06595 2.07920 Alpha virt. eigenvalues -- 2.12455 2.13394 2.13933 2.17284 2.17340 Alpha virt. eigenvalues -- 2.20698 2.21419 2.22024 2.22931 2.23722 Alpha virt. eigenvalues -- 2.24319 2.24865 2.31150 2.34382 2.39786 Alpha virt. eigenvalues -- 2.44606 2.50171 2.52906 2.54315 2.56654 Alpha virt. eigenvalues -- 2.57489 2.60025 2.60805 2.61028 2.66085 Alpha virt. eigenvalues -- 2.72024 2.72514 2.74083 2.74930 2.82466 Alpha virt. eigenvalues -- 2.94511 2.95670 3.01688 3.02641 3.07500 Alpha virt. eigenvalues -- 3.07933 3.10130 3.10337 3.12348 3.12925 Alpha virt. eigenvalues -- 3.15872 3.16504 3.24873 3.26519 3.27580 Alpha virt. eigenvalues -- 3.32194 3.34646 3.34944 3.36677 3.38402 Alpha virt. eigenvalues -- 3.40252 3.41029 3.41381 3.42127 3.46666 Alpha virt. eigenvalues -- 3.47271 3.48390 3.52055 3.56367 3.67400 Alpha virt. eigenvalues -- 3.76056 3.84888 3.87759 4.00072 4.01481 Alpha virt. eigenvalues -- 4.03343 4.04721 4.06276 4.09444 4.10196 Alpha virt. eigenvalues -- 4.11314 4.20270 4.25186 4.33774 4.38549 Alpha virt. eigenvalues -- 23.40291 23.69413 23.76174 23.79678 23.89357 Alpha virt. eigenvalues -- 23.93115 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.717014 0.062189 -0.061446 -0.142195 0.015490 -0.019990 2 C 0.062189 4.954718 0.070786 0.062595 0.000897 0.009996 3 C -0.061446 0.070786 5.775578 0.003093 -0.000163 -0.053263 4 C -0.142195 0.062595 0.003093 5.355147 0.376783 0.419153 5 H 0.015490 0.000897 -0.000163 0.376783 0.491888 -0.018388 6 H -0.019990 0.009996 -0.053263 0.419153 -0.018388 0.544954 7 H -0.019990 0.009996 -0.053263 0.419153 -0.018388 -0.032549 8 H 0.003203 -0.024209 0.381917 -0.037973 -0.003708 0.006411 9 H 0.003203 -0.024209 0.381917 -0.037973 -0.003708 -0.004727 10 C -0.040501 -0.365172 0.155605 0.007830 -0.010851 0.011248 11 C -0.050479 0.218961 -0.132030 -0.006504 0.001692 -0.000640 12 H -0.004228 -0.013753 0.013592 -0.000156 -0.000001 0.000002 13 H 0.005930 0.008554 -0.016483 0.003830 0.000011 -0.000020 14 H 0.005930 0.008554 -0.016483 0.003830 0.000011 0.000002 15 H -0.000270 -0.001193 -0.004311 0.002781 0.000012 -0.000042 16 H -0.000270 -0.001193 -0.004311 0.002781 0.000012 0.000033 17 H 0.384345 -0.016694 0.007854 0.009199 -0.000044 0.000263 18 H 0.361573 0.010900 -0.003014 -0.006115 0.000154 -0.002519 19 H 0.361573 0.010900 -0.003014 -0.006115 0.000154 0.003918 7 8 9 10 11 12 1 C -0.019990 0.003203 0.003203 -0.040501 -0.050479 -0.004228 2 C 0.009996 -0.024209 -0.024209 -0.365172 0.218961 -0.013753 3 C -0.053263 0.381917 0.381917 0.155605 -0.132030 0.013592 4 C 0.419153 -0.037973 -0.037973 0.007830 -0.006504 -0.000156 5 H -0.018388 -0.003708 -0.003708 -0.010851 0.001692 -0.000001 6 H -0.032549 0.006411 -0.004727 0.011248 -0.000640 0.000002 7 H 0.544954 -0.004727 0.006411 0.011248 -0.000640 0.000002 8 H -0.004727 0.490047 -0.017003 0.010382 -0.003269 0.000107 9 H 0.006411 -0.017003 0.490047 0.010382 -0.003269 0.000107 10 C 0.011248 0.010382 0.010382 6.246121 -0.129456 -0.000285 11 C -0.000640 -0.003269 -0.003269 -0.129456 5.257811 0.390275 12 H 0.000002 0.000107 0.000107 -0.000285 0.390275 0.491397 13 H 0.000002 -0.002560 0.004211 -0.048675 0.415493 -0.019134 14 H -0.000020 0.004211 -0.002560 -0.048675 0.415493 -0.019134 15 H 0.000033 -0.001282 0.000436 0.376059 -0.039455 -0.003971 16 H -0.000042 0.000436 -0.001282 0.376059 -0.039455 -0.003971 17 H 0.000263 -0.000031 -0.000031 -0.017841 0.003630 -0.000028 18 H 0.003918 -0.000996 0.000301 -0.004286 0.001286 0.000005 19 H -0.002519 0.000301 -0.000996 -0.004286 0.001286 0.000005 13 14 15 16 17 18 1 C 0.005930 0.005930 -0.000270 -0.000270 0.384345 0.361573 2 C 0.008554 0.008554 -0.001193 -0.001193 -0.016694 0.010900 3 C -0.016483 -0.016483 -0.004311 -0.004311 0.007854 -0.003014 4 C 0.003830 0.003830 0.002781 0.002781 0.009199 -0.006115 5 H 0.000011 0.000011 0.000012 0.000012 -0.000044 0.000154 6 H -0.000020 0.000002 -0.000042 0.000033 0.000263 -0.002519 7 H 0.000002 -0.000020 0.000033 -0.000042 0.000263 0.003918 8 H -0.002560 0.004211 -0.001282 0.000436 -0.000031 -0.000996 9 H 0.004211 -0.002560 0.000436 -0.001282 -0.000031 0.000301 10 C -0.048675 -0.048675 0.376059 0.376059 -0.017841 -0.004286 11 C 0.415493 0.415493 -0.039455 -0.039455 0.003630 0.001286 12 H -0.019134 -0.019134 -0.003971 -0.003971 -0.000028 0.000005 13 H 0.545856 -0.032375 0.006319 -0.005184 0.000018 -0.000031 14 H -0.032375 0.545856 -0.005184 0.006319 0.000018 0.000067 15 H 0.006319 -0.005184 0.486394 -0.018752 0.000831 -0.000746 16 H -0.005184 0.006319 -0.018752 0.486394 0.000831 0.000446 17 H 0.000018 0.000018 0.000831 0.000831 0.480773 -0.017731 18 H -0.000031 0.000067 -0.000746 0.000446 -0.017731 0.465794 19 H 0.000067 -0.000031 0.000446 -0.000746 -0.017731 -0.013844 19 1 C 0.361573 2 C 0.010900 3 C -0.003014 4 C -0.006115 5 H 0.000154 6 H 0.003918 7 H -0.002519 8 H 0.000301 9 H -0.000996 10 C -0.004286 11 C 0.001286 12 H 0.000005 13 H 0.000067 14 H -0.000031 15 H 0.000446 16 H -0.000746 17 H -0.017731 18 H -0.013844 19 H 0.465794 Mulliken charges: 1 1 C -0.581082 2 C 1.017377 3 C -0.442562 4 C -0.429145 5 H 0.168147 6 H 0.136159 7 H 0.136159 8 H 0.198744 9 H 0.198744 10 C -0.534905 11 C -0.300728 12 H 0.169169 13 H 0.134172 14 H 0.134172 15 H 0.201896 16 H 0.201896 17 H 0.182107 18 H 0.204839 19 H 0.204839 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010704 2 C 1.017377 3 C -0.045074 4 C 0.011321 10 C -0.131114 11 C 0.136785 Electronic spatial extent (au): = 767.8988 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0541 Y= 1.3375 Z= -0.0000 Tot= 1.3386 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.0072 YY= -29.3493 ZZ= -34.9845 XY= 0.3271 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4398 YY= 1.0977 ZZ= -4.5375 XY= 0.3271 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.5801 YYY= 5.5722 ZZZ= -0.0000 XYY= -5.0840 XXY= 2.6777 XXZ= -0.0000 XZZ= -0.7003 YZZ= 1.1051 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -570.3644 YYYY= -286.4115 ZZZZ= -66.3558 XXXY= 2.6375 XXXZ= -0.0000 YYYX= 2.1310 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -141.2675 XXZZ= -109.3339 YYZZ= -57.6833 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -2.5009 N-N= 2.464344847779D+02 E-N=-1.029227124464D+03 KE= 2.348341617303D+02 Symmetry A' KE= 2.247970818258D+02 Symmetry A" KE= 1.003707990452D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021981355 0.000000000 0.041458114 2 6 -0.007965670 0.000000000 -0.003597232 3 6 -0.011162037 0.000000000 -0.054359270 4 6 -0.001664666 -0.000000000 0.010241432 5 1 0.000519741 0.000000000 -0.002762478 6 1 0.005672430 0.000921358 -0.000478146 7 1 0.005672430 -0.000921358 -0.000478146 8 1 -0.006483656 0.000472368 0.007616047 9 1 -0.006483657 -0.000472368 0.007616047 10 6 0.050197636 -0.000000000 0.013368844 11 6 -0.008753112 0.000000000 -0.006334574 12 1 0.002106261 -0.000000000 0.001859241 13 1 -0.002461206 0.000941363 0.004989990 14 1 -0.002461206 -0.000941363 0.004989990 15 1 -0.003584786 0.001397438 -0.010523210 16 1 -0.003584786 -0.001397438 -0.010523210 17 1 0.001295828 -0.000000000 -0.000919052 18 1 0.005560906 0.000431021 -0.001082193 19 1 0.005560906 -0.000431021 -0.001082193 ------------------------------------------------------------------- Cartesian Forces: Max 0.054359270 RMS 0.012527504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038374141 RMS 0.009582912 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.04356 0.04356 0.05410 0.05410 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.07243 Eigenvalues --- 0.07243 0.08669 0.08669 0.12376 0.12376 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21983 Eigenvalues --- 0.21983 0.25000 0.25000 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 RFO step: Lambda=-3.37699492D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.866 Iteration 1 RMS(Cart)= 0.11118289 RMS(Int)= 0.00423262 Iteration 2 RMS(Cart)= 0.00660230 RMS(Int)= 0.00147177 Iteration 3 RMS(Cart)= 0.00001059 RMS(Int)= 0.00147174 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00147174 ClnCor: largest displacement from symmetrization is 9.31D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.03837 0.00000 -0.10419 -0.10419 2.80599 R2 2.05980 -0.00092 0.00000 -0.00208 -0.00208 2.05772 R3 2.05980 0.00333 0.00000 0.00756 0.00756 2.06736 R4 2.05980 0.00333 0.00000 0.00756 0.00756 2.06736 R5 2.91018 -0.02836 0.00000 -0.07701 -0.07701 2.83317 R6 2.91018 -0.02833 0.00000 -0.07692 -0.07692 2.83326 R7 2.91018 0.00351 0.00000 0.00954 0.00954 2.91971 R8 2.05980 0.00442 0.00000 0.01003 0.01003 2.06983 R9 2.05980 0.00442 0.00000 0.01003 0.01003 2.06983 R10 2.05980 -0.00093 0.00000 -0.00211 -0.00211 2.05769 R11 2.05980 -0.00078 0.00000 -0.00177 -0.00177 2.05804 R12 2.05980 -0.00078 0.00000 -0.00177 -0.00177 2.05804 R13 2.91018 0.00329 0.00000 0.00895 0.00895 2.91912 R14 2.05980 0.00556 0.00000 0.01262 0.01262 2.07242 R15 2.05980 0.00556 0.00000 0.01262 0.01262 2.07242 R16 2.05980 -0.00089 0.00000 -0.00203 -0.00203 2.05777 R17 2.05980 -0.00085 0.00000 -0.00194 -0.00194 2.05786 R18 2.05980 -0.00085 0.00000 -0.00194 -0.00194 2.05786 A1 1.91063 0.00367 0.00000 0.02298 0.02290 1.93354 A2 1.91063 -0.00120 0.00000 -0.00864 -0.00882 1.90181 A3 1.91063 -0.00120 0.00000 -0.00864 -0.00882 1.90181 A4 1.91063 0.00099 0.00000 0.01101 0.01094 1.92158 A5 1.91063 0.00099 0.00000 0.01101 0.01094 1.92158 A6 1.91063 -0.00326 0.00000 -0.02772 -0.02802 1.88261 A7 2.09440 0.00552 0.00000 0.01683 0.01683 2.11123 A8 2.09440 -0.01409 0.00000 -0.04301 -0.04301 2.05138 A9 2.09440 0.00858 0.00000 0.02618 0.02618 2.12057 A10 1.91063 0.03470 0.00000 0.13144 0.13019 2.04082 A11 1.91063 -0.01399 0.00000 -0.05662 -0.06019 1.85044 A12 1.91063 -0.01399 0.00000 -0.05662 -0.06019 1.85044 A13 1.91063 -0.00360 0.00000 0.01196 0.01296 1.92360 A14 1.91063 -0.00360 0.00000 0.01196 0.01296 1.92360 A15 1.91063 0.00048 0.00000 -0.04214 -0.04503 1.86561 A16 1.91063 0.00078 0.00000 -0.00109 -0.00104 1.90960 A17 1.91063 0.00631 0.00000 0.03048 0.03003 1.94066 A18 1.91063 0.00631 0.00000 0.03048 0.03003 1.94066 A19 1.91063 -0.00468 0.00000 -0.02550 -0.02544 1.88519 A20 1.91063 -0.00468 0.00000 -0.02550 -0.02544 1.88519 A21 1.91063 -0.00404 0.00000 -0.00887 -0.00975 1.90088 A22 1.91063 0.03689 0.00000 0.13934 0.13794 2.04858 A23 1.91063 -0.01518 0.00000 -0.06253 -0.06663 1.84400 A24 1.91063 -0.01518 0.00000 -0.06253 -0.06663 1.84400 A25 1.91063 -0.00360 0.00000 0.01438 0.01564 1.92627 A26 1.91063 -0.00360 0.00000 0.01438 0.01564 1.92627 A27 1.91063 0.00067 0.00000 -0.04305 -0.04652 1.86412 A28 1.91063 0.00087 0.00000 -0.00060 -0.00055 1.91009 A29 1.91063 0.00611 0.00000 0.02957 0.02914 1.93977 A30 1.91063 0.00611 0.00000 0.02957 0.02914 1.93977 A31 1.91063 -0.00461 0.00000 -0.02510 -0.02505 1.88558 A32 1.91063 -0.00461 0.00000 -0.02510 -0.02505 1.88558 A33 1.91063 -0.00388 0.00000 -0.00834 -0.00917 1.90146 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04720 0.00273 0.00000 0.02227 0.02217 -1.02503 D4 2.09440 0.00273 0.00000 0.02227 0.02217 2.11657 D5 1.04720 -0.00273 0.00000 -0.02227 -0.02217 1.02503 D6 -2.09440 -0.00273 0.00000 -0.02227 -0.02217 -2.11657 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 2.09440 0.00828 0.00000 0.06047 0.05768 2.15208 D9 -2.09440 -0.00828 0.00000 -0.06047 -0.05768 -2.15208 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.04720 0.00828 0.00000 0.06047 0.05768 -0.98951 D12 1.04720 -0.00828 0.00000 -0.06047 -0.05768 0.98951 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00889 0.00000 0.06465 0.06129 -0.98590 D15 1.04720 -0.00889 0.00000 -0.06465 -0.06129 0.98590 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 2.09440 0.00889 0.00000 0.06465 0.06129 2.15569 D18 -2.09440 -0.00889 0.00000 -0.06465 -0.06129 -2.15569 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -1.04720 -0.00139 0.00000 -0.01323 -0.01348 -1.06068 D21 1.04720 0.00139 0.00000 0.01323 0.01348 1.06068 D22 1.04720 -0.00191 0.00000 -0.01848 -0.01968 1.02751 D23 3.14159 -0.00330 0.00000 -0.03171 -0.03316 3.10843 D24 -1.04720 -0.00052 0.00000 -0.00524 -0.00620 -1.05340 D25 -1.04720 0.00191 0.00000 0.01848 0.01968 -1.02751 D26 1.04720 0.00052 0.00000 0.00524 0.00620 1.05340 D27 -3.14159 0.00330 0.00000 0.03171 0.03316 -3.10843 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04720 -0.00137 0.00000 -0.01300 -0.01323 -1.06043 D30 1.04720 0.00137 0.00000 0.01300 0.01323 1.06043 D31 1.04720 -0.00180 0.00000 -0.01755 -0.01896 1.02823 D32 3.14159 -0.00316 0.00000 -0.03056 -0.03220 3.10940 D33 -1.04720 -0.00043 0.00000 -0.00455 -0.00573 -1.05293 D34 -1.04720 0.00180 0.00000 0.01755 0.01896 -1.02823 D35 1.04720 0.00043 0.00000 0.00455 0.00573 1.05293 D36 3.14159 0.00316 0.00000 0.03056 0.03220 -3.10940 Item Value Threshold Converged? Maximum Force 0.038374 0.000450 NO RMS Force 0.009583 0.000300 NO Maximum Displacement 0.337695 0.001800 NO RMS Displacement 0.108397 0.001200 NO Predicted change in Energy=-1.857530D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094426 -0.000000 0.052294 2 6 0 0.022696 -0.000000 1.532533 3 6 0 1.365122 -0.000000 2.200097 4 6 0 2.605041 -0.000000 1.278267 5 1 0 3.508203 -0.000000 1.886515 6 1 0 2.625162 -0.886142 0.645486 7 1 0 2.625162 0.886142 0.645486 8 1 0 1.378424 0.879851 2.852307 9 1 0 1.378424 -0.879851 2.852307 10 6 0 -1.247950 0.000000 2.328365 11 6 0 -1.121779 -0.000000 3.867938 12 1 0 -2.115595 0.000000 4.313012 13 1 0 -0.595200 -0.886251 4.218851 14 1 0 -0.595200 0.886251 4.218851 15 1 0 -1.808200 0.880464 1.991318 16 1 0 -1.808200 -0.880464 1.991318 17 1 0 -1.139775 0.000000 -0.252583 18 1 0 0.412898 0.884311 -0.344513 19 1 0 0.412898 -0.884311 -0.344513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484865 0.000000 3 C 2.596794 1.499249 0.000000 4 C 2.964816 2.594832 1.545047 0.000000 5 H 4.042685 3.503435 2.165901 1.088883 0.000000 6 H 2.921179 2.888758 2.188552 1.089066 1.762147 7 H 2.921179 2.888758 2.188552 1.089066 1.762147 8 H 3.283824 2.086610 1.095305 2.180901 2.498570 9 H 3.283824 2.086610 1.095305 2.180901 2.498570 10 C 2.551688 1.499297 2.616219 3.993526 4.776633 11 C 3.951530 2.600758 2.994390 4.538236 5.036146 12 H 4.715807 3.507614 4.071831 5.611959 6.124949 13 H 4.289103 2.895434 2.950199 4.435540 4.802411 14 H 4.289103 2.895434 2.950199 4.435540 4.802411 15 H 2.733505 2.082758 3.299815 4.556353 5.389837 16 H 2.733505 2.082758 3.299815 4.556353 5.389837 17 H 1.088901 2.130254 3.505731 4.045634 5.116585 18 H 1.094001 2.111294 2.857232 2.867213 3.916683 19 H 1.094001 2.111294 2.857232 2.867213 3.916683 6 7 8 9 10 6 H 0.000000 7 H 1.772285 0.000000 8 H 3.089198 2.534651 0.000000 9 H 2.534651 3.089198 1.759702 0.000000 10 C 4.314895 4.314895 2.818953 2.818953 0.000000 11 C 5.020857 5.020857 2.838425 2.838425 1.544734 12 H 6.058941 6.058941 3.887926 3.887926 2.166018 13 H 4.810370 5.126504 2.980227 2.400557 2.187569 14 H 5.126504 4.810370 2.400557 2.980227 2.187569 15 H 4.958514 4.633140 3.300890 3.740934 1.096676 16 H 4.633140 4.958514 3.740934 3.300890 1.096676 17 H 3.970709 3.970709 4.093386 4.093386 2.583214 18 H 3.001452 2.423678 3.339449 3.776793 3.268745 19 H 2.423678 3.001452 3.776793 3.339449 3.268745 11 12 13 14 15 11 C 0.000000 12 H 1.088927 0.000000 13 H 1.088975 1.762359 0.000000 14 H 1.088975 1.762359 1.772502 0.000000 15 H 2.183596 2.501993 3.091044 2.536396 0.000000 16 H 2.183596 2.501993 2.536396 3.091044 1.760929 17 H 4.120560 4.668713 4.590830 4.590830 2.501420 18 H 4.569680 5.372878 4.997543 4.673388 3.223259 19 H 4.569680 5.372878 4.673388 4.997543 3.674753 16 17 18 19 16 H 0.000000 17 H 2.501420 0.000000 18 H 3.674753 1.789204 0.000000 19 H 3.223259 1.789204 1.768621 0.000000 Stoichiometry C6H13(1+) Framework group CS[SG(C6H3),X(H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769894 1.700635 0.000000 2 6 0 -0.000000 0.430955 0.000000 3 6 0 -0.699329 -0.895200 0.000000 4 6 0 -2.244196 -0.871634 0.000000 5 1 0 -2.621714 -1.892980 0.000000 6 1 0 -2.630274 -0.369878 0.886142 7 1 0 -2.630274 -0.369878 -0.886142 8 1 0 -0.329020 -1.432254 -0.879851 9 1 0 -0.329020 -1.432254 0.879851 10 6 0 1.496179 0.527594 -0.000000 11 6 0 2.293401 -0.795523 -0.000000 12 1 0 3.359971 -0.575997 -0.000000 13 1 0 2.071120 -1.387990 0.886251 14 1 0 2.071120 -1.387990 -0.886251 15 1 0 1.753887 1.128483 -0.880464 16 1 0 1.753887 1.128483 0.880464 17 1 0 -0.099722 2.558873 0.000000 18 1 0 -1.413462 1.726209 -0.884311 19 1 0 -1.413462 1.726209 0.884311 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9620980 2.2699408 1.6368167 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 159 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 240 basis functions, 356 primitive gaussians, 252 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 246.1597256273 Hartrees. NAtoms= 19 NActive= 19 NUniq= 14 SFac= 1.84D+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= 240 RedAO= T EigKep= 1.04D-05 NBF= 159 81 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 159 81 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273829/Gau-618530.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999787 0.000000 -0.000000 0.020615 Ang= 2.36 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -236.253191143 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010469355 0.000000000 0.018643717 2 6 0.000299030 -0.000000000 0.003003254 3 6 -0.005416956 0.000000000 -0.029051177 4 6 -0.008033414 0.000000000 0.005689722 5 1 -0.000082376 0.000000000 0.000206640 6 1 0.001160221 -0.000602834 -0.000773338 7 1 0.001160221 0.000602834 -0.000773338 8 1 -0.002448422 -0.000529438 0.007041466 9 1 -0.002448422 0.000529438 0.007041466 10 6 0.026104745 -0.000000000 0.013664378 11 6 -0.001188197 0.000000000 -0.010196635 12 1 -0.000107912 0.000000000 -0.000116426 13 1 0.000097437 -0.000624658 0.001462843 14 1 0.000097437 0.000624658 0.001462843 15 1 -0.004046473 -0.000687182 -0.005117670 16 1 -0.004046473 0.000687182 -0.005117670 17 1 0.001311105 -0.000000000 -0.002775556 18 1 0.004028903 -0.000443198 -0.002147258 19 1 0.004028903 0.000443198 -0.002147258 ------------------------------------------------------------------- Cartesian Forces: Max 0.029051177 RMS 0.006843029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019146534 RMS 0.003749405 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.86D-02 DEPred=-1.86D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 5.0454D-01 1.0747D+00 Trust test= 1.00D+00 RLast= 3.58D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.03463 0.03507 0.04989 0.05050 Eigenvalues --- 0.05387 0.05429 0.05633 0.05634 0.07050 Eigenvalues --- 0.07167 0.09439 0.10077 0.13215 0.13259 Eigenvalues --- 0.15674 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16200 0.21419 Eigenvalues --- 0.22047 0.24866 0.25059 0.26755 0.28519 Eigenvalues --- 0.28519 0.28519 0.33174 0.34712 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35412 RFO step: Lambda=-5.73101926D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.42928. Iteration 1 RMS(Cart)= 0.03988028 RMS(Int)= 0.00146006 Iteration 2 RMS(Cart)= 0.00187052 RMS(Int)= 0.00114623 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00114623 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114623 ClnCor: largest displacement from symmetrization is 9.62D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80599 -0.01145 -0.04473 -0.01844 -0.06316 2.74282 R2 2.05772 -0.00048 -0.00089 -0.00120 -0.00209 2.05563 R3 2.06736 0.00229 0.00325 0.00651 0.00976 2.07712 R4 2.06736 0.00229 0.00325 0.00651 0.00976 2.07712 R5 2.83317 -0.01915 -0.03306 -0.06570 -0.09876 2.73441 R6 2.83326 -0.01643 -0.03302 -0.05250 -0.08552 2.74774 R7 2.91971 -0.00725 0.00409 -0.03875 -0.03466 2.88506 R8 2.06983 0.00374 0.00430 0.01145 0.01575 2.08558 R9 2.06983 0.00374 0.00430 0.01145 0.01575 2.08558 R10 2.05769 0.00005 -0.00091 0.00094 0.00003 2.05772 R11 2.05804 0.00096 -0.00076 0.00447 0.00371 2.06175 R12 2.05804 0.00096 -0.00076 0.00447 0.00371 2.06175 R13 2.91912 -0.00746 0.00384 -0.03956 -0.03572 2.88341 R14 2.07242 0.00309 0.00542 0.00793 0.01335 2.08576 R15 2.07242 0.00309 0.00542 0.00793 0.01335 2.08576 R16 2.05777 0.00005 -0.00087 0.00092 0.00005 2.05783 R17 2.05786 0.00103 -0.00083 0.00479 0.00396 2.06183 R18 2.05786 0.00103 -0.00083 0.00479 0.00396 2.06183 A1 1.93354 0.00539 0.00983 0.05088 0.05992 1.99346 A2 1.90181 0.00003 -0.00379 -0.00299 -0.00753 1.89428 A3 1.90181 0.00003 -0.00379 -0.00299 -0.00753 1.89428 A4 1.92158 -0.00084 0.00470 0.00204 0.00601 1.92758 A5 1.92158 -0.00084 0.00470 0.00204 0.00601 1.92758 A6 1.88261 -0.00401 -0.01203 -0.05181 -0.06460 1.81801 A7 2.11123 0.00018 0.00723 -0.00511 0.00211 2.11334 A8 2.05138 0.00273 -0.01846 0.03078 0.01232 2.06370 A9 2.12057 -0.00291 0.01124 -0.02567 -0.01443 2.10614 A10 2.04082 0.00373 0.05589 -0.01015 0.04403 2.08485 A11 1.85044 -0.00264 -0.02584 0.00132 -0.02749 1.82295 A12 1.85044 -0.00264 -0.02584 0.00132 -0.02749 1.82295 A13 1.92360 0.00211 0.00556 0.02971 0.03573 1.95932 A14 1.92360 0.00211 0.00556 0.02971 0.03573 1.95932 A15 1.86561 -0.00359 -0.01933 -0.05970 -0.08109 1.78451 A16 1.90960 -0.00099 -0.00045 -0.01027 -0.01063 1.89897 A17 1.94066 0.00148 0.01289 0.00229 0.01489 1.95555 A18 1.94066 0.00148 0.01289 0.00229 0.01489 1.95555 A19 1.88519 -0.00052 -0.01092 0.00315 -0.00769 1.87750 A20 1.88519 -0.00052 -0.01092 0.00315 -0.00769 1.87750 A21 1.90088 -0.00104 -0.00419 -0.00052 -0.00529 1.89559 A22 2.04858 0.00447 0.05922 -0.00949 0.04801 2.09659 A23 1.84400 -0.00277 -0.02860 0.00347 -0.02821 1.81579 A24 1.84400 -0.00277 -0.02860 0.00347 -0.02821 1.81579 A25 1.92627 0.00161 0.00671 0.02348 0.03075 1.95702 A26 1.92627 0.00161 0.00671 0.02348 0.03075 1.95702 A27 1.86412 -0.00310 -0.01997 -0.05118 -0.07338 1.79073 A28 1.91009 -0.00091 -0.00023 -0.00962 -0.00977 1.90031 A29 1.93977 0.00153 0.01251 0.00295 0.01518 1.95495 A30 1.93977 0.00153 0.01251 0.00295 0.01518 1.95495 A31 1.88558 -0.00057 -0.01076 0.00267 -0.00801 1.87757 A32 1.88558 -0.00057 -0.01076 0.00267 -0.00801 1.87757 A33 1.90146 -0.00111 -0.00394 -0.00160 -0.00611 1.89535 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D3 -1.02503 0.00239 0.00952 0.03276 0.04224 -0.98279 D4 2.11657 0.00239 0.00952 0.03276 0.04224 2.15880 D5 1.02503 -0.00239 -0.00952 -0.03276 -0.04224 0.98279 D6 -2.11657 -0.00239 -0.00952 -0.03276 -0.04224 -2.15880 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 2.15208 0.00318 0.02476 0.03311 0.05567 2.20775 D9 -2.15208 -0.00318 -0.02476 -0.03311 -0.05567 -2.20775 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.98951 0.00318 0.02476 0.03311 0.05567 -0.93384 D12 0.98951 -0.00318 -0.02476 -0.03311 -0.05567 0.93384 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.98590 0.00291 0.02631 0.02723 0.05114 -0.93477 D15 0.98590 -0.00291 -0.02631 -0.02723 -0.05114 0.93477 D16 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D17 2.15569 0.00291 0.02631 0.02723 0.05114 2.20682 D18 -2.15569 -0.00291 -0.02631 -0.02723 -0.05114 -2.20682 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -1.06068 -0.00036 -0.00579 -0.00126 -0.00722 -1.06790 D21 1.06068 0.00036 0.00579 0.00126 0.00722 1.06790 D22 1.02751 -0.00092 -0.00845 -0.01853 -0.02804 0.99947 D23 3.10843 -0.00128 -0.01424 -0.01979 -0.03526 3.07317 D24 -1.05340 -0.00056 -0.00266 -0.01727 -0.02082 -1.07422 D25 -1.02751 0.00092 0.00845 0.01853 0.02804 -0.99947 D26 1.05340 0.00056 0.00266 0.01727 0.02082 1.07422 D27 -3.10843 0.00128 0.01424 0.01979 0.03526 -3.07317 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.06043 -0.00035 -0.00568 -0.00102 -0.00687 -1.06730 D30 1.06043 0.00035 0.00568 0.00102 0.00687 1.06730 D31 1.02823 -0.00092 -0.00814 -0.01706 -0.02633 1.00190 D32 3.10940 -0.00127 -0.01382 -0.01808 -0.03320 3.07620 D33 -1.05293 -0.00057 -0.00246 -0.01604 -0.01946 -1.07239 D34 -1.02823 0.00092 0.00814 0.01706 0.02633 -1.00190 D35 1.05293 0.00057 0.00246 0.01604 0.01946 1.07239 D36 -3.10940 0.00127 0.01382 0.01808 0.03320 -3.07620 Item Value Threshold Converged? Maximum Force 0.019147 0.000450 NO RMS Force 0.003749 0.000300 NO Maximum Displacement 0.140069 0.001800 NO RMS Displacement 0.040411 0.001200 NO Predicted change in Energy=-4.501591D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119735 0.000000 0.086552 2 6 0 0.022507 -0.000000 1.531005 3 6 0 1.328958 -0.000000 2.153070 4 6 0 2.578256 -0.000000 1.275524 5 1 0 3.457946 -0.000000 1.917279 6 1 0 2.633194 -0.886059 0.641310 7 1 0 2.633194 0.886059 0.641310 8 1 0 1.304303 0.859174 2.845337 9 1 0 1.304303 -0.859174 2.845337 10 6 0 -1.184854 0.000000 2.341266 11 6 0 -1.085326 -0.000000 3.863849 12 1 0 -2.090516 0.000000 4.282677 13 1 0 -0.571630 -0.886017 4.240050 14 1 0 -0.571630 0.886017 4.240050 15 1 0 -1.761585 0.861401 1.962308 16 1 0 -1.761585 -0.861401 1.962308 17 1 0 -1.150755 0.000000 -0.260278 18 1 0 0.421330 0.867122 -0.317812 19 1 0 0.421330 -0.867122 -0.317812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451440 0.000000 3 C 2.523729 1.446989 0.000000 4 C 2.948357 2.568486 1.526706 0.000000 5 H 4.018877 3.457087 2.142006 1.088901 0.000000 6 H 2.944737 2.896954 2.184388 1.091030 1.758811 7 H 2.944737 2.896954 2.184388 1.091030 1.758811 8 H 3.221329 2.026980 1.103640 2.196691 2.497529 9 H 3.221329 2.026980 1.103640 2.196691 2.497529 10 C 2.493634 1.454044 2.520846 3.911112 4.662119 11 C 3.898761 2.582529 2.958975 4.485673 4.942718 12 H 4.635885 3.469375 4.028402 5.553413 6.031628 13 H 4.270922 2.911520 2.958504 4.415339 4.734741 14 H 4.270922 2.911520 2.958504 4.415339 4.734741 15 H 2.637450 2.027565 3.214010 4.477489 5.290326 16 H 2.637450 2.027565 3.214010 4.477489 5.290326 17 H 1.087792 2.141317 3.460234 4.032891 5.097242 18 H 1.099164 2.080645 2.771452 2.818324 3.868924 19 H 1.099164 2.080645 2.771452 2.818324 3.868924 6 7 8 9 10 6 H 0.000000 7 H 1.772117 0.000000 8 H 3.109586 2.573794 0.000000 9 H 2.573794 3.109586 1.718348 0.000000 10 C 4.272287 4.272287 2.681076 2.681076 0.000000 11 C 4.999725 4.999725 2.736032 2.736032 1.525832 12 H 6.029767 6.029767 3.785355 3.785355 2.142265 13 H 4.818903 5.134402 2.917197 2.337749 2.183220 14 H 5.134402 4.818903 2.337749 2.917197 2.183220 15 H 4.910472 4.589088 3.190519 3.624884 1.103739 16 H 4.589088 4.910472 3.624884 3.190519 1.103739 17 H 3.989514 3.989514 4.050967 4.050967 2.601767 18 H 2.980923 2.410937 3.284085 3.710155 3.225278 19 H 2.410937 2.980923 3.710155 3.284085 3.225278 11 12 13 14 15 11 C 0.000000 12 H 1.088955 0.000000 13 H 1.091071 1.758936 0.000000 14 H 1.091071 1.758936 1.772033 0.000000 15 H 2.194356 2.496861 3.107663 2.569963 0.000000 16 H 2.194356 2.496861 2.569963 3.107663 1.722802 17 H 4.124646 4.639136 4.623133 4.623133 2.460694 18 H 4.528598 5.312792 4.983329 4.664808 3.156596 19 H 4.528598 5.312792 4.664808 4.983329 3.598869 16 17 18 19 16 H 0.000000 17 H 2.460694 0.000000 18 H 3.598869 1.796291 0.000000 19 H 3.156596 1.796291 1.734244 0.000000 Stoichiometry C6H13(1+) Framework group CS[SG(C6H3),X(H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730545 1.686472 0.000000 2 6 0 -0.000000 0.432286 0.000000 3 6 0 -0.694753 -0.837003 -0.000000 4 6 0 -2.221325 -0.857224 0.000000 5 1 0 -2.558610 -1.892571 0.000000 6 1 0 -2.637244 -0.375293 0.886059 7 1 0 -2.637244 -0.375293 -0.886059 8 1 0 -0.269386 -1.383725 -0.859174 9 1 0 -0.269386 -1.383725 0.859174 10 6 0 1.453177 0.482491 -0.000000 11 6 0 2.264099 -0.810014 -0.000000 12 1 0 3.324176 -0.560897 -0.000000 13 1 0 2.067989 -1.415779 0.886017 14 1 0 2.067989 -1.415779 -0.886017 15 1 0 1.698770 1.127404 -0.861401 16 1 0 1.698770 1.127404 0.861401 17 1 0 -0.097888 2.571365 0.000000 18 1 0 -1.405928 1.697415 -0.867122 19 1 0 -1.405928 1.697415 0.867122 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1013277 2.3369630 1.6846256 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 159 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 240 basis functions, 356 primitive gaussians, 252 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 249.5449702573 Hartrees. NAtoms= 19 NActive= 19 NUniq= 14 SFac= 1.84D+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= 240 RedAO= T EigKep= 8.19D-06 NBF= 159 81 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 159 81 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273829/Gau-618530.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 -0.000000 -0.000000 0.002312 Ang= 0.26 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -236.256930841 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000748034 0.000000000 -0.006319457 2 6 -0.001601918 0.000000000 -0.001395221 3 6 0.007244057 -0.000000000 -0.003704926 4 6 -0.000150262 -0.000000000 0.003364377 5 1 0.000878628 -0.000000000 -0.000600968 6 1 -0.000154864 0.000025377 0.000105569 7 1 -0.000154864 -0.000025377 0.000105569 8 1 0.001709811 -0.000988760 0.002474624 9 1 0.001709811 0.000988760 0.002474624 10 6 -0.001813178 -0.000000000 0.006255061 11 6 -0.001987262 0.000000000 -0.002324658 12 1 0.000012759 -0.000000000 0.000749166 13 1 -0.000003552 -0.000034099 0.000101274 14 1 -0.000003552 0.000034099 0.000101274 15 1 -0.003014557 -0.000970733 0.000562447 16 1 -0.003014557 0.000970733 0.000562447 17 1 0.000397188 -0.000000000 -0.000146665 18 1 0.000347175 -0.000621019 -0.001182269 19 1 0.000347175 0.000621019 -0.001182269 ------------------------------------------------------------------- Cartesian Forces: Max 0.007244057 RMS 0.001968334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011821018 RMS 0.002162016 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.74D-03 DEPred=-4.50D-03 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 8.4853D-01 9.3720D-01 Trust test= 8.31D-01 RLast= 3.12D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.03058 0.03101 0.03866 0.04785 Eigenvalues --- 0.05225 0.05270 0.05644 0.05651 0.06492 Eigenvalues --- 0.07280 0.10327 0.10721 0.13547 0.13597 Eigenvalues --- 0.15617 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16101 0.16200 0.21877 Eigenvalues --- 0.22375 0.25011 0.25916 0.28301 0.28519 Eigenvalues --- 0.28519 0.32631 0.34332 0.34786 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.35155 Eigenvalues --- 0.36021 RFO step: Lambda=-1.30295850D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.16501. Iteration 1 RMS(Cart)= 0.02035226 RMS(Int)= 0.00016549 Iteration 2 RMS(Cart)= 0.00012399 RMS(Int)= 0.00012300 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012300 ClnCor: largest displacement from symmetrization is 8.15D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74282 0.00875 0.01042 0.01242 0.02284 2.76567 R2 2.05563 -0.00033 0.00035 -0.00124 -0.00090 2.05473 R3 2.07712 0.00012 -0.00161 0.00245 0.00084 2.07796 R4 2.07712 0.00012 -0.00161 0.00245 0.00084 2.07796 R5 2.73441 0.01182 0.01630 0.01213 0.02842 2.76283 R6 2.74774 0.01151 0.01411 0.01441 0.02852 2.77626 R7 2.88506 -0.00137 0.00572 -0.01256 -0.00685 2.87821 R8 2.08558 0.00074 -0.00260 0.00533 0.00273 2.08831 R9 2.08558 0.00074 -0.00260 0.00533 0.00273 2.08831 R10 2.05772 0.00036 -0.00001 0.00090 0.00090 2.05862 R11 2.06175 -0.00009 -0.00061 0.00072 0.00011 2.06185 R12 2.06175 -0.00009 -0.00061 0.00072 0.00011 2.06185 R13 2.88341 -0.00150 0.00589 -0.01319 -0.00730 2.87611 R14 2.08576 0.00062 -0.00220 0.00441 0.00221 2.08797 R15 2.08576 0.00062 -0.00220 0.00441 0.00221 2.08797 R16 2.05783 0.00028 -0.00001 0.00072 0.00071 2.05854 R17 2.06183 0.00006 -0.00065 0.00114 0.00049 2.06231 R18 2.06183 0.00006 -0.00065 0.00114 0.00049 2.06231 A1 1.99346 -0.00008 -0.00989 0.01528 0.00548 1.99894 A2 1.89428 0.00139 0.00124 0.00481 0.00615 1.90043 A3 1.89428 0.00139 0.00124 0.00481 0.00615 1.90043 A4 1.92758 -0.00058 -0.00099 -0.00063 -0.00154 1.92604 A5 1.92758 -0.00058 -0.00099 -0.00063 -0.00154 1.92604 A6 1.81801 -0.00162 0.01066 -0.02742 -0.01665 1.80136 A7 2.11334 -0.00133 -0.00035 -0.00423 -0.00458 2.10876 A8 2.06370 0.00065 -0.00203 0.00605 0.00402 2.06772 A9 2.10614 0.00067 0.00238 -0.00182 0.00056 2.10670 A10 2.08485 0.00135 -0.00727 0.02056 0.01335 2.09821 A11 1.82295 0.00084 0.00454 0.00829 0.01305 1.83600 A12 1.82295 0.00084 0.00454 0.00829 0.01305 1.83600 A13 1.95932 -0.00106 -0.00590 0.00053 -0.00561 1.95371 A14 1.95932 -0.00106 -0.00590 0.00053 -0.00561 1.95371 A15 1.78451 -0.00109 0.01338 -0.04806 -0.03471 1.74980 A16 1.89897 0.00158 0.00175 0.00642 0.00816 1.90713 A17 1.95555 -0.00045 -0.00246 0.00045 -0.00200 1.95356 A18 1.95555 -0.00045 -0.00246 0.00045 -0.00200 1.95356 A19 1.87750 -0.00046 0.00127 -0.00300 -0.00174 1.87576 A20 1.87750 -0.00046 0.00127 -0.00300 -0.00174 1.87576 A21 1.89559 0.00022 0.00087 -0.00161 -0.00071 1.89488 A22 2.09659 0.00032 -0.00792 0.01705 0.00922 2.10581 A23 1.81579 0.00144 0.00465 0.01106 0.01595 1.83174 A24 1.81579 0.00144 0.00465 0.01106 0.01595 1.83174 A25 1.95702 -0.00106 -0.00507 -0.00179 -0.00709 1.94993 A26 1.95702 -0.00106 -0.00507 -0.00179 -0.00709 1.94993 A27 1.79073 -0.00106 0.01211 -0.04406 -0.03205 1.75869 A28 1.90031 0.00099 0.00161 0.00286 0.00447 1.90478 A29 1.95495 -0.00006 -0.00250 0.00286 0.00037 1.95532 A30 1.95495 -0.00006 -0.00250 0.00286 0.00037 1.95532 A31 1.87757 -0.00042 0.00132 -0.00356 -0.00225 1.87532 A32 1.87757 -0.00042 0.00132 -0.00356 -0.00225 1.87532 A33 1.89535 -0.00005 0.00101 -0.00199 -0.00094 1.89441 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D3 -0.98279 0.00025 -0.00697 0.01360 0.00664 -0.97615 D4 2.15880 0.00025 -0.00697 0.01360 0.00664 2.16545 D5 0.98279 -0.00025 0.00697 -0.01360 -0.00664 0.97615 D6 -2.15880 -0.00025 0.00697 -0.01360 -0.00664 -2.16545 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.20775 0.00030 -0.00919 0.02330 0.01437 2.22212 D9 -2.20775 -0.00030 0.00919 -0.02330 -0.01437 -2.22212 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.93384 0.00030 -0.00919 0.02330 0.01437 -0.91948 D12 0.93384 -0.00030 0.00919 -0.02330 -0.01437 0.91948 D13 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.93477 0.00008 -0.00844 0.02016 0.01194 -0.92283 D15 0.93477 -0.00008 0.00844 -0.02016 -0.01194 0.92283 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 2.20682 0.00008 -0.00844 0.02016 0.01194 2.21877 D18 -2.20682 -0.00008 0.00844 -0.02016 -0.01194 -2.21877 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.06790 0.00019 0.00119 0.00072 0.00192 -1.06597 D21 1.06790 -0.00019 -0.00119 -0.00072 -0.00192 1.06597 D22 0.99947 -0.00136 0.00463 -0.02980 -0.02501 0.97447 D23 3.07317 -0.00117 0.00582 -0.02908 -0.02308 3.05009 D24 -1.07422 -0.00155 0.00344 -0.03053 -0.02693 -1.10116 D25 -0.99947 0.00136 -0.00463 0.02980 0.02501 -0.97447 D26 1.07422 0.00155 -0.00344 0.03053 0.02693 1.10116 D27 -3.07317 0.00117 -0.00582 0.02908 0.02308 -3.05009 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -1.06730 0.00008 0.00113 -0.00080 0.00034 -1.06696 D30 1.06730 -0.00008 -0.00113 0.00080 -0.00034 1.06696 D31 1.00190 -0.00134 0.00434 -0.02874 -0.02422 0.97768 D32 3.07620 -0.00126 0.00548 -0.02954 -0.02388 3.05232 D33 -1.07239 -0.00142 0.00321 -0.02794 -0.02457 -1.09695 D34 -1.00190 0.00134 -0.00434 0.02874 0.02422 -0.97768 D35 1.07239 0.00142 -0.00321 0.02794 0.02457 1.09695 D36 -3.07620 0.00126 -0.00548 0.02954 0.02388 -3.05232 Item Value Threshold Converged? Maximum Force 0.011821 0.000450 NO RMS Force 0.002162 0.000300 NO Maximum Displacement 0.058365 0.001800 NO RMS Displacement 0.020333 0.001200 NO Predicted change in Energy=-7.897450D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126919 0.000000 0.069511 2 6 0 0.020216 -0.000000 1.525624 3 6 0 1.344688 -0.000000 2.144739 4 6 0 2.596454 -0.000000 1.277062 5 1 0 3.477765 -0.000000 1.917398 6 1 0 2.652491 -0.885879 0.642594 7 1 0 2.652491 0.885879 0.642594 8 1 0 1.333306 0.848133 2.853089 9 1 0 1.333306 -0.848133 2.853089 10 6 0 -1.194279 0.000000 2.352282 11 6 0 -1.099043 -0.000000 3.871269 12 1 0 -2.103821 0.000000 4.292056 13 1 0 -0.585974 -0.885925 4.249284 14 1 0 -0.585974 0.885925 4.249284 15 1 0 -1.792471 0.851132 1.980044 16 1 0 -1.792471 -0.851132 1.980044 17 1 0 -1.156465 0.000000 -0.280194 18 1 0 0.417202 0.861817 -0.343218 19 1 0 0.417202 -0.861817 -0.343218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463528 0.000000 3 C 2.544051 1.462029 0.000000 4 C 2.979083 2.588201 1.523083 0.000000 5 H 4.050732 3.479675 2.145158 1.089376 0.000000 6 H 2.972932 2.914343 2.179809 1.091086 1.758119 7 H 2.972932 2.914343 2.179809 1.091086 1.758119 8 H 3.255747 2.050780 1.105087 2.190601 2.488685 9 H 3.255747 2.050780 1.105087 2.190601 2.488685 10 C 2.519980 1.469136 2.547435 3.940273 4.692241 11 C 3.924078 2.598998 2.992111 4.515153 4.976423 12 H 4.662405 3.487789 4.062411 5.584154 6.065732 13 H 4.297220 2.927568 2.990222 4.443739 4.768284 14 H 4.297220 2.927568 2.990222 4.443739 4.768284 15 H 2.673691 2.053474 3.254737 4.525623 5.338889 16 H 2.673691 2.053474 3.254737 4.525623 5.338889 17 H 1.087317 2.155356 3.483686 4.063181 5.128889 18 H 1.099610 2.095924 2.791575 2.849065 3.901302 19 H 1.099610 2.095924 2.791575 2.849065 3.901302 6 7 8 9 10 6 H 0.000000 7 H 1.771757 0.000000 8 H 3.103761 2.574482 0.000000 9 H 2.574482 3.103761 1.696266 0.000000 10 C 4.301796 4.301796 2.712715 2.712715 0.000000 11 C 5.028233 5.028233 2.769899 2.769899 1.521969 12 H 6.060186 6.060186 3.821491 3.821491 2.142426 13 H 4.847253 5.160926 2.939380 2.373694 2.180256 14 H 5.160926 4.847253 2.373694 2.939380 2.180256 15 H 4.956174 4.641946 3.245411 3.663358 1.104908 16 H 4.641946 4.956174 3.663358 3.245411 1.104908 17 H 4.018017 4.018017 4.090935 4.090935 2.632748 18 H 3.003795 2.443137 3.325028 3.738924 3.256581 19 H 2.443137 3.003795 3.738924 3.325028 3.256581 11 12 13 14 15 11 C 0.000000 12 H 1.089330 0.000000 13 H 1.091329 1.757997 0.000000 14 H 1.091329 1.757997 1.771851 0.000000 15 H 2.186779 2.483297 3.102009 2.570272 0.000000 16 H 2.186779 2.483297 2.570272 3.102009 1.702265 17 H 4.151861 4.669364 4.650430 4.650430 2.497520 18 H 4.561100 5.346405 5.015181 4.700853 3.206293 19 H 4.561100 5.346405 4.700853 5.015181 3.635161 16 17 18 19 16 H 0.000000 17 H 2.497520 0.000000 18 H 3.635161 1.795307 0.000000 19 H 3.206293 1.795307 1.723634 0.000000 Stoichiometry C6H13(1+) Framework group CS[SG(C6H3),X(H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731840 1.704585 0.000000 2 6 0 -0.000000 0.437177 0.000000 3 6 0 -0.712668 -0.839393 -0.000000 4 6 0 -2.235498 -0.867174 -0.000000 5 1 0 -2.576209 -1.901900 -0.000000 6 1 0 -2.651860 -0.385167 0.885879 7 1 0 -2.651860 -0.385167 -0.885879 8 1 0 -0.289346 -1.407449 -0.848133 9 1 0 -0.289346 -1.407449 0.848133 10 6 0 1.468611 0.476451 0.000000 11 6 0 2.279314 -0.811630 0.000000 12 1 0 3.340509 -0.565655 0.000000 13 1 0 2.084023 -1.418258 0.885925 14 1 0 2.084023 -1.418258 -0.885925 15 1 0 1.736341 1.128153 -0.851132 16 1 0 1.736341 1.128153 0.851132 17 1 0 -0.100965 2.590167 0.000000 18 1 0 -1.414579 1.721365 -0.861817 19 1 0 -1.414579 1.721365 0.861817 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0312566 2.3030365 1.6583610 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 159 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 240 basis functions, 356 primitive gaussians, 252 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.1179462098 Hartrees. NAtoms= 19 NActive= 19 NUniq= 14 SFac= 1.84D+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= 240 RedAO= T EigKep= 8.52D-06 NBF= 159 81 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 159 81 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273829/Gau-618530.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000602 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -236.257660400 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001135574 -0.000000000 -0.000147088 2 6 -0.000938574 0.000000000 0.000401082 3 6 -0.000321996 0.000000000 -0.000623881 4 6 -0.000374965 0.000000000 0.000191168 5 1 0.000031228 -0.000000000 -0.000074422 6 1 -0.000007165 0.000053206 -0.000125700 7 1 -0.000007165 -0.000053206 -0.000125700 8 1 -0.000109242 0.000050099 0.000243008 9 1 -0.000109242 -0.000050099 0.000243008 10 6 0.000477459 -0.000000000 -0.000756729 11 6 0.000347205 -0.000000000 -0.000318197 12 1 -0.000003145 -0.000000000 0.000120529 13 1 0.000077479 0.000053242 0.000090064 14 1 0.000077479 -0.000053242 0.000090064 15 1 -0.000009698 0.000054674 -0.000094443 16 1 -0.000009698 -0.000054674 -0.000094443 17 1 -0.000047397 -0.000000000 0.000647312 18 1 -0.000104068 0.000097198 0.000167183 19 1 -0.000104068 -0.000097198 0.000167183 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135574 RMS 0.000290989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001332566 RMS 0.000300287 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -7.30D-04 DEPred=-7.90D-04 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 1.4270D+00 3.6969D-01 Trust test= 9.24D-01 RLast= 1.23D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.02942 0.02959 0.03653 0.04812 Eigenvalues --- 0.05228 0.05281 0.05606 0.05615 0.06393 Eigenvalues --- 0.07301 0.10563 0.10842 0.13668 0.13693 Eigenvalues --- 0.15714 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16042 0.16301 0.21814 Eigenvalues --- 0.22510 0.24978 0.25935 0.28266 0.28516 Eigenvalues --- 0.28519 0.32602 0.34363 0.34804 0.34811 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.35079 Eigenvalues --- 0.39420 RFO step: Lambda=-2.16079260D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.06838. Iteration 1 RMS(Cart)= 0.00353077 RMS(Int)= 0.00000556 Iteration 2 RMS(Cart)= 0.00000538 RMS(Int)= 0.00000462 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000462 ClnCor: largest displacement from symmetrization is 1.24D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76567 -0.00092 -0.00156 -0.00082 -0.00238 2.76329 R2 2.05473 -0.00016 0.00006 -0.00052 -0.00045 2.05428 R3 2.07796 -0.00004 -0.00006 -0.00008 -0.00013 2.07783 R4 2.07796 -0.00004 -0.00006 -0.00008 -0.00013 2.07783 R5 2.76283 -0.00093 -0.00194 0.00030 -0.00165 2.76119 R6 2.77626 -0.00133 -0.00195 -0.00117 -0.00312 2.77315 R7 2.87821 -0.00022 0.00047 -0.00090 -0.00044 2.87777 R8 2.08831 0.00020 -0.00019 0.00068 0.00049 2.08880 R9 2.08831 0.00020 -0.00019 0.00068 0.00049 2.08880 R10 2.05862 -0.00002 -0.00006 0.00002 -0.00004 2.05858 R11 2.06185 0.00003 -0.00001 0.00003 0.00003 2.06188 R12 2.06185 0.00003 -0.00001 0.00003 0.00003 2.06188 R13 2.87611 0.00001 0.00050 -0.00019 0.00031 2.87642 R14 2.08797 0.00008 -0.00015 0.00036 0.00021 2.08818 R15 2.08797 0.00008 -0.00015 0.00036 0.00021 2.08818 R16 2.05854 0.00005 -0.00005 0.00019 0.00014 2.05867 R17 2.06231 0.00002 -0.00003 0.00005 0.00002 2.06233 R18 2.06231 0.00002 -0.00003 0.00005 0.00002 2.06233 A1 1.99894 -0.00090 -0.00037 -0.00597 -0.00635 1.99259 A2 1.90043 0.00001 -0.00042 0.00102 0.00060 1.90103 A3 1.90043 0.00001 -0.00042 0.00102 0.00060 1.90103 A4 1.92604 0.00036 0.00011 0.00127 0.00137 1.92741 A5 1.92604 0.00036 0.00011 0.00127 0.00137 1.92741 A6 1.80136 0.00028 0.00114 0.00226 0.00339 1.80475 A7 2.10876 -0.00051 0.00031 -0.00223 -0.00192 2.10684 A8 2.06772 0.00058 -0.00027 0.00209 0.00182 2.06954 A9 2.10670 -0.00007 -0.00004 0.00014 0.00010 2.10680 A10 2.09821 -0.00066 -0.00091 -0.00116 -0.00207 2.09614 A11 1.83600 0.00016 -0.00089 0.00128 0.00039 1.83639 A12 1.83600 0.00016 -0.00089 0.00128 0.00039 1.83639 A13 1.95371 0.00029 0.00038 0.00090 0.00130 1.95501 A14 1.95371 0.00029 0.00038 0.00090 0.00130 1.95501 A15 1.74980 -0.00019 0.00237 -0.00367 -0.00129 1.74851 A16 1.90713 0.00012 -0.00056 0.00202 0.00147 1.90860 A17 1.95356 0.00003 0.00014 -0.00016 -0.00002 1.95354 A18 1.95356 0.00003 0.00014 -0.00016 -0.00002 1.95354 A19 1.87576 -0.00004 0.00012 -0.00009 0.00003 1.87579 A20 1.87576 -0.00004 0.00012 -0.00009 0.00003 1.87579 A21 1.89488 -0.00012 0.00005 -0.00154 -0.00149 1.89339 A22 2.10581 -0.00100 -0.00063 -0.00337 -0.00400 2.10181 A23 1.83174 0.00030 -0.00109 0.00190 0.00080 1.83254 A24 1.83174 0.00030 -0.00109 0.00190 0.00080 1.83254 A25 1.94993 0.00033 0.00048 0.00081 0.00131 1.95124 A26 1.94993 0.00033 0.00048 0.00081 0.00131 1.95124 A27 1.75869 -0.00014 0.00219 -0.00174 0.00046 1.75915 A28 1.90478 0.00014 -0.00031 0.00168 0.00137 1.90615 A29 1.95532 0.00007 -0.00003 0.00033 0.00030 1.95563 A30 1.95532 0.00007 -0.00003 0.00033 0.00030 1.95563 A31 1.87532 -0.00008 0.00015 -0.00047 -0.00032 1.87501 A32 1.87532 -0.00008 0.00015 -0.00047 -0.00032 1.87501 A33 1.89441 -0.00014 0.00006 -0.00147 -0.00140 1.89300 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.97615 -0.00017 -0.00045 -0.00184 -0.00229 -0.97844 D4 2.16545 -0.00017 -0.00045 -0.00184 -0.00229 2.16315 D5 0.97615 0.00017 0.00045 0.00184 0.00229 0.97844 D6 -2.16545 0.00017 0.00045 0.00184 0.00229 -2.16315 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 2.22212 0.00005 -0.00098 0.00156 0.00057 2.22268 D9 -2.22212 -0.00005 0.00098 -0.00156 -0.00057 -2.22268 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.91948 0.00005 -0.00098 0.00156 0.00057 -0.91891 D12 0.91948 -0.00005 0.00098 -0.00156 -0.00057 0.91891 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.92283 -0.00003 -0.00082 0.00028 -0.00054 -0.92336 D15 0.92283 0.00003 0.00082 -0.00028 0.00054 0.92336 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 2.21877 -0.00003 -0.00082 0.00028 -0.00054 2.21823 D18 -2.21877 0.00003 0.00082 -0.00028 0.00054 -2.21823 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.06597 0.00005 -0.00013 0.00111 0.00098 -1.06499 D21 1.06597 -0.00005 0.00013 -0.00111 -0.00098 1.06499 D22 0.97447 0.00006 0.00171 -0.00172 -0.00002 0.97445 D23 3.05009 0.00011 0.00158 -0.00061 0.00096 3.05105 D24 -1.10116 0.00000 0.00184 -0.00284 -0.00100 -1.10216 D25 -0.97447 -0.00006 -0.00171 0.00172 0.00002 -0.97445 D26 1.10116 -0.00000 -0.00184 0.00284 0.00100 1.10216 D27 -3.05009 -0.00011 -0.00158 0.00061 -0.00096 -3.05105 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -1.06696 0.00004 -0.00002 0.00072 0.00069 -1.06626 D30 1.06696 -0.00004 0.00002 -0.00072 -0.00069 1.06626 D31 0.97768 0.00011 0.00166 -0.00059 0.00106 0.97874 D32 3.05232 0.00015 0.00163 0.00013 0.00175 3.05407 D33 -1.09695 0.00007 0.00168 -0.00131 0.00037 -1.09659 D34 -0.97768 -0.00011 -0.00166 0.00059 -0.00106 -0.97874 D35 1.09695 -0.00007 -0.00168 0.00131 -0.00037 1.09659 D36 -3.05232 -0.00015 -0.00163 -0.00013 -0.00175 -3.05407 Item Value Threshold Converged? Maximum Force 0.001333 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.008675 0.001800 NO RMS Displacement 0.003533 0.001200 NO Predicted change in Energy=-1.470484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123235 0.000000 0.070470 2 6 0 0.019053 -0.000000 1.525798 3 6 0 1.341916 -0.000000 2.146294 4 6 0 2.592847 -0.000000 1.277818 5 1 0 3.475555 -0.000000 1.916194 6 1 0 2.647900 -0.885416 0.642595 7 1 0 2.647900 0.885416 0.642595 8 1 0 1.329799 0.847876 2.855345 9 1 0 1.329799 -0.847876 2.855345 10 6 0 -1.195254 0.000000 2.349799 11 6 0 -1.096094 -0.000000 3.868699 12 1 0 -2.099269 0.000000 4.293480 13 1 0 -0.581476 -0.885486 4.245666 14 1 0 -0.581476 0.885486 4.245666 15 1 0 -1.793351 0.851382 1.977647 16 1 0 -1.793351 -0.851382 1.977647 17 1 0 -1.153635 0.000000 -0.275960 18 1 0 0.420037 0.862919 -0.340883 19 1 0 0.420037 -0.862919 -0.340883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462268 0.000000 3 C 2.540810 1.461158 0.000000 4 C 2.972338 2.585713 1.522852 0.000000 5 H 4.044501 3.478479 2.146010 1.089356 0.000000 6 H 2.964874 2.911159 2.179602 1.091100 1.758132 7 H 2.964874 2.911159 2.179602 1.091100 1.758132 8 H 3.253572 2.050522 1.105347 2.191524 2.491018 9 H 3.253572 2.050522 1.105347 2.191524 2.491018 10 C 2.518842 1.467487 2.545319 3.936858 4.690892 11 C 3.920842 2.594752 2.985058 4.507877 4.971142 12 H 4.662459 3.485305 4.056127 5.577650 6.060541 13 H 4.292590 2.922738 2.981759 4.434922 4.761305 14 H 4.292590 2.922738 2.981759 4.434922 4.761305 15 H 2.674222 2.052761 3.253182 4.522538 5.337602 16 H 2.674222 2.052761 3.253182 4.522538 5.337602 17 H 1.087077 2.149774 3.477800 4.055904 5.122005 18 H 1.099539 2.095213 2.789362 2.843577 3.895538 19 H 1.099539 2.095213 2.789362 2.843577 3.895538 6 7 8 9 10 6 H 0.000000 7 H 1.770831 0.000000 8 H 3.104505 2.575861 0.000000 9 H 2.575861 3.104505 1.695752 0.000000 10 C 4.297480 4.297480 2.711154 2.711154 0.000000 11 C 5.020876 5.020876 2.762379 2.762379 1.522133 12 H 6.053804 6.053804 3.813874 3.813874 2.143628 13 H 4.838490 5.152386 2.930957 2.363763 2.180624 14 H 5.152386 4.838490 2.363763 2.930957 2.180624 15 H 4.952125 4.637697 3.244137 3.662225 1.105020 16 H 4.637697 4.952125 3.662225 3.244137 1.105020 17 H 4.009909 4.009909 4.085511 4.085511 2.626089 18 H 2.997879 2.435387 3.323216 3.737694 3.254776 19 H 2.435387 2.997879 3.737694 3.323216 3.254776 11 12 13 14 15 11 C 0.000000 12 H 1.089403 0.000000 13 H 1.091339 1.757859 0.000000 14 H 1.091339 1.757859 1.770972 0.000000 15 H 2.187944 2.486267 3.103105 2.571714 0.000000 16 H 2.187944 2.486267 2.571714 3.103105 1.702764 17 H 4.145059 4.666263 4.642903 4.642903 2.492555 18 H 4.556739 5.344984 5.009629 4.694675 3.205433 19 H 4.556739 5.344984 4.694675 5.009629 3.635037 16 17 18 19 16 H 0.000000 17 H 2.492555 0.000000 18 H 3.635037 1.795908 0.000000 19 H 3.205433 1.795908 1.725838 0.000000 Stoichiometry C6H13(1+) Framework group CS[SG(C6H3),X(H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738159 1.699751 0.000000 2 6 0 0.000000 0.437472 0.000000 3 6 0 -0.707679 -0.840877 0.000000 4 6 0 -2.230234 -0.870950 0.000000 5 1 0 -2.570894 -1.905672 0.000000 6 1 0 -2.647326 -0.388693 0.885416 7 1 0 -2.647326 -0.388693 -0.885416 8 1 0 -0.282071 -1.408113 -0.847876 9 1 0 -0.282071 -1.408113 0.847876 10 6 0 1.466808 0.482095 -0.000000 11 6 0 2.277181 -0.806388 -0.000000 12 1 0 3.338864 -0.562199 -0.000000 13 1 0 2.081387 -1.413512 0.885486 14 1 0 2.081387 -1.413512 -0.885486 15 1 0 1.733044 1.134272 -0.851382 16 1 0 1.733044 1.134272 0.851382 17 1 0 -0.106666 2.584598 0.000000 18 1 0 -1.419438 1.714375 -0.862919 19 1 0 -1.419438 1.714375 0.862919 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0403263 2.3087716 1.6623268 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 159 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 240 basis functions, 356 primitive gaussians, 252 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.3015359130 Hartrees. NAtoms= 19 NActive= 19 NUniq= 14 SFac= 1.84D+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= 240 RedAO= T EigKep= 8.47D-06 NBF= 159 81 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 159 81 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273829/Gau-618530.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001251 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -236.257676319 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000247370 -0.000000000 -0.000350689 2 6 0.000003137 -0.000000000 0.000390151 3 6 0.000033096 0.000000000 -0.000216194 4 6 -0.000159825 0.000000000 0.000143429 5 1 -0.000007534 0.000000000 -0.000027521 6 1 0.000004004 -0.000012006 -0.000046050 7 1 0.000004004 0.000012006 -0.000046050 8 1 -0.000009003 -0.000013441 0.000085239 9 1 -0.000009003 0.000013441 0.000085239 10 6 0.000131021 -0.000000000 -0.000070692 11 6 -0.000038523 0.000000000 -0.000119568 12 1 0.000021215 -0.000000000 0.000045898 13 1 0.000016427 -0.000015908 0.000009336 14 1 0.000016427 0.000015908 0.000009336 15 1 -0.000014870 -0.000003071 0.000001548 16 1 -0.000014870 0.000003071 0.000001548 17 1 -0.000051425 0.000000000 -0.000021949 18 1 -0.000085824 -0.000021083 0.000063495 19 1 -0.000085824 0.000021083 0.000063495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390151 RMS 0.000095493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242381 RMS 0.000053836 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.59D-05 DEPred=-1.47D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-02 DXNew= 1.4270D+00 3.8023D-02 Trust test= 1.08D+00 RLast= 1.27D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.02962 0.02966 0.03628 0.04779 Eigenvalues --- 0.05223 0.05243 0.05595 0.05603 0.06446 Eigenvalues --- 0.07066 0.10507 0.10807 0.13659 0.13673 Eigenvalues --- 0.15519 0.15716 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16107 0.16494 0.21919 Eigenvalues --- 0.22318 0.24641 0.26047 0.28323 0.28514 Eigenvalues --- 0.28891 0.31834 0.34185 0.34734 0.34805 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34901 0.35032 Eigenvalues --- 0.39336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.18767309D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14476 -0.14476 Iteration 1 RMS(Cart)= 0.00067109 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000019 ClnCor: largest displacement from symmetrization is 1.14D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76329 0.00024 -0.00034 0.00119 0.00085 2.76414 R2 2.05428 0.00006 -0.00007 0.00022 0.00016 2.05444 R3 2.07783 -0.00008 -0.00002 -0.00025 -0.00027 2.07756 R4 2.07783 -0.00008 -0.00002 -0.00025 -0.00027 2.07756 R5 2.76119 -0.00014 -0.00024 -0.00022 -0.00046 2.76073 R6 2.77315 -0.00016 -0.00045 -0.00018 -0.00064 2.77251 R7 2.87777 -0.00015 -0.00006 -0.00046 -0.00052 2.87725 R8 2.08880 0.00004 0.00007 0.00009 0.00016 2.08896 R9 2.08880 0.00004 0.00007 0.00009 0.00016 2.08896 R10 2.05858 -0.00002 -0.00001 -0.00007 -0.00007 2.05851 R11 2.06188 0.00004 0.00000 0.00010 0.00011 2.06199 R12 2.06188 0.00004 0.00000 0.00010 0.00011 2.06199 R13 2.87642 -0.00006 0.00004 -0.00020 -0.00015 2.87626 R14 2.08818 0.00001 0.00003 0.00000 0.00003 2.08822 R15 2.08818 0.00001 0.00003 0.00000 0.00003 2.08822 R16 2.05867 -0.00000 0.00002 -0.00002 -0.00000 2.05867 R17 2.06233 0.00002 0.00000 0.00006 0.00007 2.06240 R18 2.06233 0.00002 0.00000 0.00006 0.00007 2.06240 A1 1.99259 0.00000 -0.00092 0.00057 -0.00035 1.99224 A2 1.90103 -0.00003 0.00009 -0.00021 -0.00012 1.90090 A3 1.90103 -0.00003 0.00009 -0.00021 -0.00012 1.90090 A4 1.92741 -0.00001 0.00020 -0.00031 -0.00011 1.92731 A5 1.92741 -0.00001 0.00020 -0.00031 -0.00011 1.92731 A6 1.80475 0.00008 0.00049 0.00045 0.00094 1.80569 A7 2.10684 -0.00008 -0.00028 -0.00012 -0.00039 2.10645 A8 2.06954 0.00007 0.00026 0.00002 0.00028 2.06982 A9 2.10680 0.00001 0.00001 0.00010 0.00011 2.10692 A10 2.09614 -0.00016 -0.00030 -0.00023 -0.00053 2.09561 A11 1.83639 0.00005 0.00006 0.00021 0.00027 1.83666 A12 1.83639 0.00005 0.00006 0.00021 0.00027 1.83666 A13 1.95501 0.00007 0.00019 0.00023 0.00042 1.95544 A14 1.95501 0.00007 0.00019 0.00023 0.00042 1.95544 A15 1.74851 -0.00007 -0.00019 -0.00077 -0.00095 1.74756 A16 1.90860 0.00002 0.00021 0.00013 0.00035 1.90894 A17 1.95354 0.00001 -0.00000 0.00008 0.00008 1.95361 A18 1.95354 0.00001 -0.00000 0.00008 0.00008 1.95361 A19 1.87579 -0.00001 0.00000 -0.00004 -0.00004 1.87575 A20 1.87579 -0.00001 0.00000 -0.00004 -0.00004 1.87575 A21 1.89339 -0.00003 -0.00022 -0.00022 -0.00043 1.89296 A22 2.10181 -0.00011 -0.00058 0.00009 -0.00048 2.10132 A23 1.83254 0.00005 0.00012 0.00013 0.00025 1.83279 A24 1.83254 0.00005 0.00012 0.00013 0.00025 1.83279 A25 1.95124 0.00003 0.00019 -0.00007 0.00011 1.95135 A26 1.95124 0.00003 0.00019 -0.00007 0.00011 1.95135 A27 1.75915 -0.00002 0.00007 -0.00025 -0.00019 1.75896 A28 1.90615 0.00007 0.00020 0.00047 0.00067 1.90682 A29 1.95563 -0.00001 0.00004 -0.00011 -0.00007 1.95556 A30 1.95563 -0.00001 0.00004 -0.00011 -0.00007 1.95556 A31 1.87501 -0.00003 -0.00005 -0.00012 -0.00016 1.87484 A32 1.87501 -0.00003 -0.00005 -0.00012 -0.00016 1.87484 A33 1.89300 -0.00000 -0.00020 -0.00002 -0.00022 1.89278 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D3 -0.97844 -0.00003 -0.00033 -0.00016 -0.00049 -0.97893 D4 2.16315 -0.00003 -0.00033 -0.00016 -0.00049 2.16266 D5 0.97844 0.00003 0.00033 0.00016 0.00049 0.97893 D6 -2.16315 0.00003 0.00033 0.00016 0.00049 -2.16266 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 2.22268 0.00002 0.00008 0.00034 0.00043 2.22311 D9 -2.22268 -0.00002 -0.00008 -0.00034 -0.00043 -2.22311 D10 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 -0.91891 0.00002 0.00008 0.00034 0.00043 -0.91848 D12 0.91891 -0.00002 -0.00008 -0.00034 -0.00043 0.91848 D13 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D14 -0.92336 -0.00001 -0.00008 0.00009 0.00001 -0.92335 D15 0.92336 0.00001 0.00008 -0.00009 -0.00001 0.92335 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 2.21823 -0.00001 -0.00008 0.00009 0.00001 2.21824 D18 -2.21823 0.00001 0.00008 -0.00009 -0.00001 -2.21824 D19 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D20 -1.06499 0.00001 0.00014 0.00008 0.00023 -1.06477 D21 1.06499 -0.00001 -0.00014 -0.00008 -0.00023 1.06477 D22 0.97445 -0.00000 -0.00000 -0.00033 -0.00034 0.97411 D23 3.05105 0.00001 0.00014 -0.00025 -0.00011 3.05094 D24 -1.10216 -0.00001 -0.00014 -0.00042 -0.00056 -1.10272 D25 -0.97445 0.00000 0.00000 0.00033 0.00034 -0.97411 D26 1.10216 0.00001 0.00014 0.00042 0.00056 1.10272 D27 -3.05105 -0.00001 -0.00014 0.00025 0.00011 -3.05094 D28 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D29 -1.06626 0.00001 0.00010 0.00009 0.00019 -1.06607 D30 1.06626 -0.00001 -0.00010 -0.00009 -0.00019 1.06607 D31 0.97874 0.00000 0.00015 -0.00020 -0.00005 0.97870 D32 3.05407 0.00001 0.00025 -0.00010 0.00015 3.05422 D33 -1.09659 -0.00001 0.00005 -0.00029 -0.00024 -1.09683 D34 -0.97874 -0.00000 -0.00015 0.00020 0.00005 -0.97870 D35 1.09659 0.00001 -0.00005 0.00029 0.00024 1.09683 D36 -3.05407 -0.00001 -0.00025 0.00010 -0.00015 -3.05422 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.002178 0.001800 NO RMS Displacement 0.000671 0.001200 YES Predicted change in Energy=-5.938359D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122479 0.000000 0.070230 2 6 0 0.019034 -0.000000 1.526086 3 6 0 1.341573 -0.000000 2.146702 4 6 0 2.591963 -0.000000 1.277933 5 1 0 3.475092 -0.000000 1.915662 6 1 0 2.646747 -0.885324 0.642462 7 1 0 2.646747 0.885324 0.642462 8 1 0 1.329463 0.847603 2.856211 9 1 0 1.329463 -0.847603 2.856211 10 6 0 -1.195227 0.000000 2.349555 11 6 0 -1.095765 -0.000000 3.868354 12 1 0 -2.098567 0.000000 4.294014 13 1 0 -0.580873 -0.885445 4.245145 14 1 0 -0.580873 0.885445 4.245145 15 1 0 -1.793429 0.851330 1.977401 16 1 0 -1.793429 -0.851330 1.977401 17 1 0 -1.152884 0.000000 -0.276444 18 1 0 0.420573 0.863129 -0.340598 19 1 0 0.420573 -0.863129 -0.340598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462718 0.000000 3 C 2.540705 1.460915 0.000000 4 C 2.970983 2.584868 1.522576 0.000000 5 H 4.043283 3.477945 2.145993 1.089319 0.000000 6 H 2.963083 2.910235 2.179454 1.091157 1.758122 7 H 2.963083 2.910235 2.179454 1.091157 1.758122 8 H 3.253960 2.050582 1.105432 2.191643 2.491342 9 H 3.253960 2.050582 1.105432 2.191643 2.491342 10 C 2.519149 1.467150 2.544897 3.935884 4.690430 11 C 3.920846 2.594031 2.984075 4.506620 4.970487 12 H 4.663183 3.485062 4.055306 5.576542 6.059887 13 H 4.292325 2.921846 2.980482 4.433424 4.760394 14 H 4.292325 2.921846 2.980482 4.433424 4.760394 15 H 2.674723 2.052674 3.252947 4.521690 5.337217 16 H 2.674723 2.052674 3.252947 4.521690 5.337217 17 H 1.087160 2.150001 3.477635 4.054623 5.120887 18 H 1.099398 2.095408 2.789246 2.842458 3.894328 19 H 1.099398 2.095408 2.789246 2.842458 3.894328 6 7 8 9 10 6 H 0.000000 7 H 1.770648 0.000000 8 H 3.104667 2.576305 0.000000 9 H 2.576305 3.104667 1.695205 0.000000 10 C 4.296362 4.296362 2.710939 2.710939 0.000000 11 C 5.019620 5.019620 2.761267 2.761267 1.522053 12 H 6.052738 6.052738 3.812755 3.812755 2.144049 13 H 4.837030 5.150969 2.929501 2.362192 2.180529 14 H 5.150969 4.837030 2.362192 2.929501 2.180529 15 H 4.951080 4.636635 3.244191 3.662121 1.105037 16 H 4.636635 4.951080 3.662121 3.244191 1.105037 17 H 4.008165 4.008165 4.085829 4.085829 2.626340 18 H 2.996556 2.433670 3.323538 3.737950 3.254646 19 H 2.433670 2.996556 3.737950 3.323538 3.254646 11 12 13 14 15 11 C 0.000000 12 H 1.089403 0.000000 13 H 1.091374 1.757782 0.000000 14 H 1.091374 1.757782 1.770889 0.000000 15 H 2.187968 2.486879 3.103118 2.571793 0.000000 16 H 2.187968 2.486879 2.571793 3.103118 1.702661 17 H 4.145191 4.667269 4.642841 4.642841 2.492966 18 H 4.556265 5.345155 5.008936 4.693871 3.205474 19 H 4.556265 5.345155 4.693871 5.008936 3.635147 16 17 18 19 16 H 0.000000 17 H 2.492966 0.000000 18 H 3.635147 1.795794 0.000000 19 H 3.205474 1.795794 1.726259 0.000000 Stoichiometry C6H13(1+) Framework group CS[SG(C6H3),X(H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739598 1.699198 0.000000 2 6 0 -0.000000 0.437240 0.000000 3 6 0 -0.706836 -0.841296 0.000000 4 6 0 -2.229114 -0.871421 0.000000 5 1 0 -2.570083 -1.906001 0.000000 6 1 0 -2.646327 -0.388971 0.885324 7 1 0 -2.646327 -0.388971 -0.885324 8 1 0 -0.280741 -1.408739 -0.847603 9 1 0 -0.280741 -1.408739 0.847603 10 6 0 1.466441 0.482851 -0.000000 11 6 0 2.277022 -0.805405 -0.000000 12 1 0 3.338822 -0.561724 -0.000000 13 1 0 2.081145 -1.412627 0.885445 14 1 0 2.081145 -1.412627 -0.885445 15 1 0 1.732502 1.135197 -0.851330 16 1 0 1.732502 1.135197 0.851330 17 1 0 -0.108596 2.584497 0.000000 18 1 0 -1.420397 1.713255 -0.863129 19 1 0 -1.420397 1.713255 0.863129 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0414451 2.3096958 1.6629182 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 159 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 240 basis functions, 356 primitive gaussians, 252 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.3262719472 Hartrees. NAtoms= 19 NActive= 19 NUniq= 14 SFac= 1.84D+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= 240 RedAO= T EigKep= 8.46D-06 NBF= 159 81 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 159 81 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273829/Gau-618530.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000223 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -236.257676952 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056969 -0.000000000 -0.000068675 2 6 0.000013245 -0.000000000 0.000064523 3 6 0.000041914 -0.000000000 -0.000071771 4 6 -0.000015093 0.000000000 0.000036160 5 1 0.000007268 -0.000000000 -0.000008013 6 1 0.000000475 -0.000001799 -0.000004871 7 1 0.000000475 0.000001799 -0.000004871 8 1 -0.000004021 -0.000001990 0.000015593 9 1 -0.000004021 0.000001990 0.000015593 10 6 -0.000015437 -0.000000000 0.000006521 11 6 -0.000014810 0.000000000 -0.000015147 12 1 0.000005607 -0.000000000 -0.000000531 13 1 0.000004275 -0.000008246 0.000000896 14 1 0.000004275 0.000008246 0.000000896 15 1 -0.000005135 -0.000001531 0.000000931 16 1 -0.000005135 0.000001531 0.000000931 17 1 -0.000005437 0.000000000 -0.000008053 18 1 -0.000032707 0.000001458 0.000019945 19 1 -0.000032707 -0.000001458 0.000019945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071771 RMS 0.000021139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038269 RMS 0.000010249 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -6.33D-07 DEPred=-5.94D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.02D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.02964 0.02966 0.03569 0.04706 Eigenvalues --- 0.05188 0.05232 0.05591 0.05599 0.06451 Eigenvalues --- 0.06494 0.10414 0.10783 0.13658 0.13670 Eigenvalues --- 0.15213 0.15763 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16089 0.16110 0.16761 0.21974 Eigenvalues --- 0.22329 0.24273 0.26342 0.28435 0.28515 Eigenvalues --- 0.29061 0.32370 0.34112 0.34625 0.34805 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34828 0.34925 0.35102 Eigenvalues --- 0.39931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-6.14607863D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23688 -0.23811 0.00123 Iteration 1 RMS(Cart)= 0.00009213 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.20D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76414 0.00004 0.00020 -0.00005 0.00015 2.76429 R2 2.05444 0.00001 0.00004 -0.00001 0.00003 2.05446 R3 2.07756 -0.00002 -0.00006 -0.00002 -0.00008 2.07748 R4 2.07756 -0.00002 -0.00006 -0.00002 -0.00008 2.07748 R5 2.76073 0.00002 -0.00011 0.00011 0.00001 2.76074 R6 2.77251 0.00002 -0.00015 0.00015 0.00000 2.77251 R7 2.87725 -0.00002 -0.00012 0.00002 -0.00010 2.87715 R8 2.08896 0.00001 0.00004 0.00000 0.00004 2.08900 R9 2.08896 0.00001 0.00004 0.00000 0.00004 2.08900 R10 2.05851 0.00000 -0.00002 0.00002 0.00000 2.05852 R11 2.06199 0.00000 0.00003 -0.00001 0.00002 2.06201 R12 2.06199 0.00000 0.00003 -0.00001 0.00002 2.06201 R13 2.87626 -0.00002 -0.00004 -0.00004 -0.00008 2.87619 R14 2.08822 0.00000 0.00001 0.00000 0.00001 2.08823 R15 2.08822 0.00000 0.00001 0.00000 0.00001 2.08823 R16 2.05867 -0.00000 -0.00000 -0.00001 -0.00001 2.05866 R17 2.06240 0.00001 0.00002 0.00002 0.00003 2.06243 R18 2.06240 0.00001 0.00002 0.00002 0.00003 2.06243 A1 1.99224 0.00001 -0.00008 0.00001 -0.00007 1.99218 A2 1.90090 -0.00001 -0.00003 -0.00002 -0.00005 1.90085 A3 1.90090 -0.00001 -0.00003 -0.00002 -0.00005 1.90085 A4 1.92731 -0.00001 -0.00003 -0.00007 -0.00010 1.92721 A5 1.92731 -0.00001 -0.00003 -0.00007 -0.00010 1.92721 A6 1.80569 0.00003 0.00022 0.00019 0.00041 1.80610 A7 2.10645 -0.00001 -0.00009 0.00002 -0.00007 2.10638 A8 2.06982 -0.00003 0.00006 -0.00014 -0.00008 2.06974 A9 2.10692 0.00003 0.00003 0.00012 0.00015 2.10707 A10 2.09561 0.00002 -0.00012 0.00020 0.00007 2.09568 A11 1.83666 -0.00001 0.00006 -0.00008 -0.00002 1.83664 A12 1.83666 -0.00001 0.00006 -0.00008 -0.00002 1.83664 A13 1.95544 0.00000 0.00010 -0.00003 0.00007 1.95551 A14 1.95544 0.00000 0.00010 -0.00003 0.00007 1.95551 A15 1.74756 -0.00001 -0.00022 -0.00002 -0.00024 1.74732 A16 1.90894 0.00001 0.00008 0.00006 0.00014 1.90908 A17 1.95361 -0.00000 0.00002 -0.00003 -0.00001 1.95360 A18 1.95361 -0.00000 0.00002 -0.00003 -0.00001 1.95360 A19 1.87575 -0.00001 -0.00001 -0.00001 -0.00002 1.87573 A20 1.87575 -0.00001 -0.00001 -0.00001 -0.00002 1.87573 A21 1.89296 -0.00000 -0.00010 0.00002 -0.00008 1.89288 A22 2.10132 -0.00000 -0.00011 0.00005 -0.00006 2.10126 A23 1.83279 0.00000 0.00006 -0.00001 0.00005 1.83284 A24 1.83279 0.00000 0.00006 -0.00001 0.00005 1.83284 A25 1.95135 -0.00000 0.00003 -0.00001 0.00001 1.95136 A26 1.95135 -0.00000 0.00003 -0.00001 0.00001 1.95136 A27 1.75896 -0.00000 -0.00004 -0.00002 -0.00007 1.75890 A28 1.90682 0.00000 0.00016 -0.00011 0.00005 1.90687 A29 1.95556 -0.00000 -0.00002 -0.00001 -0.00002 1.95553 A30 1.95556 -0.00000 -0.00002 -0.00001 -0.00002 1.95553 A31 1.87484 0.00000 -0.00004 0.00004 -0.00000 1.87484 A32 1.87484 0.00000 -0.00004 0.00004 -0.00000 1.87484 A33 1.89278 0.00000 -0.00005 0.00005 0.00000 1.89279 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.97893 -0.00001 -0.00011 -0.00010 -0.00021 -0.97914 D4 2.16266 -0.00001 -0.00011 -0.00010 -0.00021 2.16245 D5 0.97893 0.00001 0.00011 0.00010 0.00021 0.97914 D6 -2.16266 0.00001 0.00011 0.00010 0.00021 -2.16245 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 2.22311 0.00001 0.00010 0.00004 0.00014 2.22325 D9 -2.22311 -0.00001 -0.00010 -0.00004 -0.00014 -2.22325 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.91848 0.00001 0.00010 0.00004 0.00014 -0.91835 D12 0.91848 -0.00001 -0.00010 -0.00004 -0.00014 0.91835 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.92335 0.00000 0.00000 0.00001 0.00002 -0.92333 D15 0.92335 -0.00000 -0.00000 -0.00001 -0.00002 0.92333 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 2.21824 0.00000 0.00000 0.00001 0.00002 2.21826 D18 -2.21824 -0.00000 -0.00000 -0.00001 -0.00002 -2.21826 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -1.06477 0.00000 0.00005 0.00000 0.00006 -1.06471 D21 1.06477 -0.00000 -0.00005 -0.00000 -0.00006 1.06471 D22 0.97411 -0.00000 -0.00008 -0.00003 -0.00011 0.97400 D23 3.05094 -0.00000 -0.00003 -0.00002 -0.00005 3.05089 D24 -1.10272 -0.00001 -0.00013 -0.00003 -0.00016 -1.10288 D25 -0.97411 0.00000 0.00008 0.00003 0.00011 -0.97400 D26 1.10272 0.00001 0.00013 0.00003 0.00016 1.10288 D27 -3.05094 0.00000 0.00003 0.00002 0.00005 -3.05089 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.06607 0.00000 0.00005 -0.00003 0.00001 -1.06605 D30 1.06607 -0.00000 -0.00005 0.00003 -0.00001 1.06605 D31 0.97870 -0.00000 -0.00001 -0.00002 -0.00003 0.97866 D32 3.05422 -0.00000 0.00003 -0.00005 -0.00002 3.05420 D33 -1.09683 -0.00000 -0.00006 0.00001 -0.00005 -1.09687 D34 -0.97870 0.00000 0.00001 0.00002 0.00003 -0.97866 D35 1.09683 0.00000 0.00006 -0.00001 0.00005 1.09687 D36 -3.05422 0.00000 -0.00003 0.00005 0.00002 -3.05420 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000275 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-3.072992D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4627 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0994 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0994 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4609 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4672 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5226 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1054 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1054 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0893 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0912 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0912 -DE/DX = 0.0 ! ! R13 R(10,11) 1.5221 -DE/DX = 0.0 ! ! R14 R(10,15) 1.105 -DE/DX = 0.0 ! ! R15 R(10,16) 1.105 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0894 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0914 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,17) 114.147 -DE/DX = 0.0 ! ! A2 A(2,1,18) 108.9137 -DE/DX = 0.0 ! ! A3 A(2,1,19) 108.9137 -DE/DX = 0.0 ! ! A4 A(17,1,18) 110.4266 -DE/DX = 0.0 ! ! A5 A(17,1,19) 110.4266 -DE/DX = 0.0 ! ! A6 A(18,1,19) 103.4585 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.6907 -DE/DX = 0.0 ! ! A8 A(1,2,10) 118.5919 -DE/DX = 0.0 ! ! A9 A(3,2,10) 120.7174 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.0696 -DE/DX = 0.0 ! ! A11 A(2,3,8) 105.233 -DE/DX = 0.0 ! ! A12 A(2,3,9) 105.233 -DE/DX = 0.0 ! ! A13 A(4,3,8) 112.0382 -DE/DX = 0.0 ! ! A14 A(4,3,9) 112.0382 -DE/DX = 0.0 ! ! A15 A(8,3,9) 100.1279 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.3745 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.9338 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.9338 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.4724 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.4724 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.4586 -DE/DX = 0.0 ! ! A22 A(2,10,11) 120.3969 -DE/DX = 0.0 ! ! A23 A(2,10,15) 105.0112 -DE/DX = 0.0 ! ! A24 A(2,10,16) 105.0112 -DE/DX = 0.0 ! ! A25 A(11,10,15) 111.8041 -DE/DX = 0.0 ! ! A26 A(11,10,16) 111.8041 -DE/DX = 0.0 ! ! A27 A(15,10,16) 100.7812 -DE/DX = 0.0 ! ! A28 A(10,11,12) 109.253 -DE/DX = 0.0 ! ! A29 A(10,11,13) 112.0451 -DE/DX = 0.0 ! ! A30 A(10,11,14) 112.0451 -DE/DX = 0.0 ! ! A31 A(12,11,13) 107.4206 -DE/DX = 0.0 ! ! A32 A(12,11,14) 107.4206 -DE/DX = 0.0 ! ! A33 A(13,11,14) 108.4486 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(17,1,2,10) 0.0 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -56.0885 -DE/DX = 0.0 ! ! D4 D(18,1,2,10) 123.9115 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 56.0885 -DE/DX = 0.0 ! ! D6 D(19,1,2,10) -123.9115 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 127.3747 -DE/DX = 0.0 ! ! D9 D(1,2,3,9) -127.3747 -DE/DX = 0.0 ! ! D10 D(10,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(10,2,3,8) -52.6253 -DE/DX = 0.0 ! ! D12 D(10,2,3,9) 52.6253 -DE/DX = 0.0 ! ! D13 D(1,2,10,11) 180.0 -DE/DX = 0.0 ! ! D14 D(1,2,10,15) -52.9041 -DE/DX = 0.0 ! ! D15 D(1,2,10,16) 52.9041 -DE/DX = 0.0 ! ! D16 D(3,2,10,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,2,10,15) 127.0959 -DE/DX = 0.0 ! ! D18 D(3,2,10,16) -127.0959 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -61.0066 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 61.0066 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 55.8124 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 174.8058 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -63.1811 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) -55.8124 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 63.1811 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -174.8058 -DE/DX = 0.0 ! ! D28 D(2,10,11,12) 180.0 -DE/DX = 0.0 ! ! D29 D(2,10,11,13) -61.0813 -DE/DX = 0.0 ! ! D30 D(2,10,11,14) 61.0813 -DE/DX = 0.0 ! ! D31 D(15,10,11,12) 56.0752 -DE/DX = 0.0 ! ! D32 D(15,10,11,13) 174.994 -DE/DX = 0.0 ! ! D33 D(15,10,11,14) -62.8435 -DE/DX = 0.0 ! ! D34 D(16,10,11,12) -56.0752 -DE/DX = 0.0 ! ! D35 D(16,10,11,13) 62.8435 -DE/DX = 0.0 ! ! D36 D(16,10,11,14) -174.994 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122479 0.000000 0.070230 2 6 0 0.019034 -0.000000 1.526086 3 6 0 1.341573 -0.000000 2.146702 4 6 0 2.591963 -0.000000 1.277933 5 1 0 3.475092 -0.000000 1.915662 6 1 0 2.646747 -0.885324 0.642462 7 1 0 2.646747 0.885324 0.642462 8 1 0 1.329463 0.847603 2.856211 9 1 0 1.329463 -0.847603 2.856211 10 6 0 -1.195227 0.000000 2.349555 11 6 0 -1.095765 -0.000000 3.868354 12 1 0 -2.098567 0.000000 4.294014 13 1 0 -0.580873 -0.885445 4.245145 14 1 0 -0.580873 0.885445 4.245145 15 1 0 -1.793429 0.851330 1.977401 16 1 0 -1.793429 -0.851330 1.977401 17 1 0 -1.152884 0.000000 -0.276444 18 1 0 0.420573 0.863129 -0.340598 19 1 0 0.420573 -0.863129 -0.340598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462718 0.000000 3 C 2.540705 1.460915 0.000000 4 C 2.970983 2.584868 1.522576 0.000000 5 H 4.043283 3.477945 2.145993 1.089319 0.000000 6 H 2.963083 2.910235 2.179454 1.091157 1.758122 7 H 2.963083 2.910235 2.179454 1.091157 1.758122 8 H 3.253960 2.050582 1.105432 2.191643 2.491342 9 H 3.253960 2.050582 1.105432 2.191643 2.491342 10 C 2.519149 1.467150 2.544897 3.935884 4.690430 11 C 3.920846 2.594031 2.984075 4.506620 4.970487 12 H 4.663183 3.485062 4.055306 5.576542 6.059887 13 H 4.292325 2.921846 2.980482 4.433424 4.760394 14 H 4.292325 2.921846 2.980482 4.433424 4.760394 15 H 2.674723 2.052674 3.252947 4.521690 5.337217 16 H 2.674723 2.052674 3.252947 4.521690 5.337217 17 H 1.087160 2.150001 3.477635 4.054623 5.120887 18 H 1.099398 2.095408 2.789246 2.842458 3.894328 19 H 1.099398 2.095408 2.789246 2.842458 3.894328 6 7 8 9 10 6 H 0.000000 7 H 1.770648 0.000000 8 H 3.104667 2.576305 0.000000 9 H 2.576305 3.104667 1.695205 0.000000 10 C 4.296362 4.296362 2.710939 2.710939 0.000000 11 C 5.019620 5.019620 2.761267 2.761267 1.522053 12 H 6.052738 6.052738 3.812755 3.812755 2.144049 13 H 4.837030 5.150969 2.929501 2.362192 2.180529 14 H 5.150969 4.837030 2.362192 2.929501 2.180529 15 H 4.951080 4.636635 3.244191 3.662121 1.105037 16 H 4.636635 4.951080 3.662121 3.244191 1.105037 17 H 4.008165 4.008165 4.085829 4.085829 2.626340 18 H 2.996556 2.433670 3.323538 3.737950 3.254646 19 H 2.433670 2.996556 3.737950 3.323538 3.254646 11 12 13 14 15 11 C 0.000000 12 H 1.089403 0.000000 13 H 1.091374 1.757782 0.000000 14 H 1.091374 1.757782 1.770889 0.000000 15 H 2.187968 2.486879 3.103118 2.571793 0.000000 16 H 2.187968 2.486879 2.571793 3.103118 1.702661 17 H 4.145191 4.667269 4.642841 4.642841 2.492966 18 H 4.556265 5.345155 5.008936 4.693871 3.205474 19 H 4.556265 5.345155 4.693871 5.008936 3.635147 16 17 18 19 16 H 0.000000 17 H 2.492966 0.000000 18 H 3.635147 1.795794 0.000000 19 H 3.205474 1.795794 1.726259 0.000000 Stoichiometry C6H13(1+) Framework group CS[SG(C6H3),X(H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739598 1.699198 -0.000000 2 6 0 0.000000 0.437240 -0.000000 3 6 0 -0.706836 -0.841296 0.000000 4 6 0 -2.229114 -0.871421 0.000000 5 1 0 -2.570083 -1.906001 0.000000 6 1 0 -2.646327 -0.388971 0.885324 7 1 0 -2.646327 -0.388971 -0.885324 8 1 0 -0.280741 -1.408739 -0.847603 9 1 0 -0.280741 -1.408739 0.847603 10 6 0 1.466441 0.482851 -0.000000 11 6 0 2.277022 -0.805405 -0.000000 12 1 0 3.338822 -0.561724 -0.000000 13 1 0 2.081145 -1.412627 0.885445 14 1 0 2.081145 -1.412627 -0.885445 15 1 0 1.732502 1.135197 -0.851330 16 1 0 1.732502 1.135197 0.851330 17 1 0 -0.108596 2.584497 -0.000000 18 1 0 -1.420397 1.713255 -0.863129 19 1 0 -1.420397 1.713255 0.863129 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0414451 2.3096958 1.6629182 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (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 -- -10.47501 -10.38063 -10.38027 -10.37261 -10.33062 Alpha occ. eigenvalues -- -10.33054 -1.06036 -0.95686 -0.93509 -0.85291 Alpha occ. eigenvalues -- -0.82474 -0.72787 -0.67681 -0.66973 -0.64946 Alpha occ. eigenvalues -- -0.62340 -0.60443 -0.58875 -0.56381 -0.56187 Alpha occ. eigenvalues -- -0.54197 -0.53946 -0.53444 -0.52842 Alpha virt. eigenvalues -- -0.30317 -0.15385 -0.12164 -0.11948 -0.11026 Alpha virt. eigenvalues -- -0.09475 -0.08476 -0.08357 -0.08034 -0.07560 Alpha virt. eigenvalues -- -0.05239 -0.05139 -0.04229 -0.04201 -0.03645 Alpha virt. eigenvalues -- -0.03326 -0.02406 -0.01429 -0.01168 -0.00210 Alpha virt. eigenvalues -- -0.00141 0.01147 0.01219 0.01924 0.03027 Alpha virt. eigenvalues -- 0.03580 0.05035 0.05635 0.06477 0.06744 Alpha virt. eigenvalues -- 0.07328 0.07911 0.08479 0.09466 0.10305 Alpha virt. eigenvalues -- 0.10520 0.10850 0.12317 0.12632 0.14708 Alpha virt. eigenvalues -- 0.14981 0.16980 0.17565 0.22838 0.24221 Alpha virt. eigenvalues -- 0.25313 0.25798 0.28264 0.31493 0.31565 Alpha virt. eigenvalues -- 0.31603 0.33350 0.33611 0.35328 0.36122 Alpha virt. eigenvalues -- 0.37000 0.38169 0.39368 0.39772 0.40618 Alpha virt. eigenvalues -- 0.41554 0.42085 0.44258 0.45473 0.46044 Alpha virt. eigenvalues -- 0.47115 0.49006 0.49015 0.49306 0.50620 Alpha virt. eigenvalues -- 0.50819 0.51368 0.54978 0.55563 0.55957 Alpha virt. eigenvalues -- 0.58039 0.60297 0.63515 0.67380 0.68325 Alpha virt. eigenvalues -- 0.68774 0.72457 0.72806 0.75439 0.78514 Alpha virt. eigenvalues -- 0.79247 0.81947 0.83438 0.85456 0.88933 Alpha virt. eigenvalues -- 0.94580 0.96815 0.97018 0.98627 0.99714 Alpha virt. eigenvalues -- 1.01857 1.04244 1.04394 1.09346 1.10626 Alpha virt. eigenvalues -- 1.11914 1.14117 1.14986 1.15052 1.17302 Alpha virt. eigenvalues -- 1.21441 1.23640 1.29112 1.31217 1.32418 Alpha virt. eigenvalues -- 1.36607 1.45230 1.49088 1.51014 1.52850 Alpha virt. eigenvalues -- 1.54149 1.56722 1.57580 1.63003 1.64739 Alpha virt. eigenvalues -- 1.69993 1.72699 1.74009 1.82877 1.84855 Alpha virt. eigenvalues -- 1.87412 1.88928 1.93434 1.94803 1.97834 Alpha virt. eigenvalues -- 1.99123 1.99812 2.04741 2.05706 2.08493 Alpha virt. eigenvalues -- 2.12833 2.13346 2.13811 2.15534 2.20170 Alpha virt. eigenvalues -- 2.20441 2.20610 2.22195 2.24192 2.27337 Alpha virt. eigenvalues -- 2.28375 2.29504 2.32529 2.36398 2.40863 Alpha virt. eigenvalues -- 2.45386 2.50810 2.53765 2.54811 2.55926 Alpha virt. eigenvalues -- 2.59605 2.62720 2.62866 2.63490 2.65496 Alpha virt. eigenvalues -- 2.71944 2.74260 2.76584 2.83385 2.88055 Alpha virt. eigenvalues -- 2.94729 2.96691 3.01453 3.02339 3.05124 Alpha virt. eigenvalues -- 3.08209 3.10292 3.11368 3.17188 3.17353 Alpha virt. eigenvalues -- 3.19458 3.22035 3.23388 3.26067 3.28270 Alpha virt. eigenvalues -- 3.30419 3.32617 3.32663 3.35487 3.37407 Alpha virt. eigenvalues -- 3.38796 3.42279 3.44859 3.45371 3.48027 Alpha virt. eigenvalues -- 3.48772 3.51660 3.53163 3.59631 3.72474 Alpha virt. eigenvalues -- 3.75831 3.77188 3.90547 3.97129 3.98961 Alpha virt. eigenvalues -- 3.99680 4.07067 4.07916 4.08693 4.09754 Alpha virt. eigenvalues -- 4.12889 4.28158 4.28779 4.53025 4.57667 Alpha virt. eigenvalues -- 23.51805 23.70014 23.77028 23.81434 23.94715 Alpha virt. eigenvalues -- 23.97540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.817472 0.127301 -0.120259 -0.175805 0.017274 -0.022349 2 C 0.127301 5.220191 -0.144870 0.043488 0.016032 0.004071 3 C -0.120259 -0.144870 5.923805 0.078210 0.002990 -0.053510 4 C -0.175805 0.043488 0.078210 5.345696 0.359417 0.430389 5 H 0.017274 0.016032 0.002990 0.359417 0.493810 -0.019136 6 H -0.022349 0.004071 -0.053510 0.430389 -0.019136 0.525949 7 H -0.022349 0.004071 -0.053510 0.430389 -0.019136 -0.030867 8 H -0.004496 -0.044921 0.365351 -0.017082 -0.004691 0.006063 9 H -0.004496 -0.044921 0.365351 -0.017082 -0.004691 -0.004110 10 C -0.199779 -0.408898 0.336072 0.046124 -0.013604 0.011390 11 C -0.013407 0.276921 -0.201435 -0.006856 0.001710 -0.000676 12 H -0.005877 -0.007111 0.013997 0.000059 -0.000001 0.000001 13 H 0.006293 0.004406 -0.014655 0.001629 0.000014 -0.000007 14 H 0.006293 0.004406 -0.014655 0.001629 0.000014 0.000003 15 H -0.001206 -0.012284 -0.006529 0.002102 0.000015 -0.000047 16 H -0.001206 -0.012284 -0.006529 0.002102 0.000015 0.000058 17 H 0.405469 -0.030481 0.008456 0.004448 -0.000019 0.000042 18 H 0.357151 0.004493 -0.011279 0.002162 0.000067 -0.001931 19 H 0.357151 0.004493 -0.011279 0.002162 0.000067 0.003665 7 8 9 10 11 12 1 C -0.022349 -0.004496 -0.004496 -0.199779 -0.013407 -0.005877 2 C 0.004071 -0.044921 -0.044921 -0.408898 0.276921 -0.007111 3 C -0.053510 0.365351 0.365351 0.336072 -0.201435 0.013997 4 C 0.430389 -0.017082 -0.017082 0.046124 -0.006856 0.000059 5 H -0.019136 -0.004691 -0.004691 -0.013604 0.001710 -0.000001 6 H -0.030867 0.006063 -0.004110 0.011390 -0.000676 0.000001 7 H 0.525949 -0.004110 0.006063 0.011390 -0.000676 0.000001 8 H -0.004110 0.500457 -0.020249 0.021430 -0.002365 0.000054 9 H 0.006063 -0.020249 0.500457 0.021430 -0.002365 0.000054 10 C 0.011390 0.021430 0.021430 6.183025 -0.163729 0.008561 11 C -0.000676 -0.002365 -0.002365 -0.163729 5.311936 0.375023 12 H 0.000001 0.000054 0.000054 0.008561 0.375023 0.492239 13 H 0.000003 -0.002514 0.005318 -0.051212 0.423145 -0.019514 14 H -0.000007 0.005318 -0.002514 -0.051212 0.423145 -0.019514 15 H 0.000058 -0.002446 0.001042 0.362566 -0.022126 -0.004937 16 H -0.000047 0.001042 -0.002446 0.362566 -0.022126 -0.004937 17 H 0.000042 -0.000111 -0.000111 -0.020555 0.007140 -0.000047 18 H 0.003665 -0.001396 0.000530 0.002922 0.000039 0.000007 19 H -0.001931 0.000530 -0.001396 0.002922 0.000039 0.000007 13 14 15 16 17 18 1 C 0.006293 0.006293 -0.001206 -0.001206 0.405469 0.357151 2 C 0.004406 0.004406 -0.012284 -0.012284 -0.030481 0.004493 3 C -0.014655 -0.014655 -0.006529 -0.006529 0.008456 -0.011279 4 C 0.001629 0.001629 0.002102 0.002102 0.004448 0.002162 5 H 0.000014 0.000014 0.000015 0.000015 -0.000019 0.000067 6 H -0.000007 0.000003 -0.000047 0.000058 0.000042 -0.001931 7 H 0.000003 -0.000007 0.000058 -0.000047 0.000042 0.003665 8 H -0.002514 0.005318 -0.002446 0.001042 -0.000111 -0.001396 9 H 0.005318 -0.002514 0.001042 -0.002446 -0.000111 0.000530 10 C -0.051212 -0.051212 0.362566 0.362566 -0.020555 0.002922 11 C 0.423145 0.423145 -0.022126 -0.022126 0.007140 0.000039 12 H -0.019514 -0.019514 -0.004937 -0.004937 -0.000047 0.000007 13 H 0.526429 -0.030053 0.005953 -0.004203 0.000016 -0.000032 14 H -0.030053 0.526429 -0.004203 0.005953 0.000016 0.000074 15 H 0.005953 -0.004203 0.494653 -0.021343 0.001553 -0.001540 16 H -0.004203 0.005953 -0.021343 0.494653 0.001553 0.000915 17 H 0.000016 0.000016 0.001553 0.001553 0.478570 -0.016147 18 H -0.000032 0.000074 -0.001540 0.000915 -0.016147 0.468276 19 H 0.000074 -0.000032 0.000915 -0.001540 -0.016147 -0.017544 19 1 C 0.357151 2 C 0.004493 3 C -0.011279 4 C 0.002162 5 H 0.000067 6 H 0.003665 7 H -0.001931 8 H 0.000530 9 H -0.001396 10 C 0.002922 11 C 0.000039 12 H 0.000007 13 H 0.000074 14 H -0.000032 15 H 0.000915 16 H -0.001540 17 H -0.016147 18 H -0.017544 19 H 0.468276 Mulliken charges: 1 1 C -0.523176 2 C 0.995899 3 C -0.455722 4 C -0.533182 5 H 0.169852 6 H 0.151001 7 H 0.151001 8 H 0.204136 9 H 0.204136 10 C -0.461409 11 C -0.383337 12 H 0.171936 13 H 0.148908 14 H 0.148908 15 H 0.207802 16 H 0.207802 17 H 0.176312 18 H 0.209567 19 H 0.209567 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.072269 2 C 0.995899 3 C -0.047450 4 C -0.061328 10 C -0.045805 11 C 0.086414 Electronic spatial extent (au): = 774.8152 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0270 Y= 1.2532 Z= -0.0000 Tot= 1.2534 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.9291 YY= -28.9959 ZZ= -35.4764 XY= 0.2189 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2047 YY= 1.1379 ZZ= -5.3426 XY= 0.2189 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7097 YYY= 6.8954 ZZZ= -0.0000 XYY= -3.5220 XXY= -0.4192 XXZ= 0.0000 XZZ= -0.7810 YZZ= 0.9466 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -574.7626 YYYY= -278.3809 ZZZZ= -66.3741 XXXY= 4.2117 XXXZ= -0.0000 YYYX= 4.2227 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -141.9907 XXZZ= -112.2302 YYZZ= -57.2283 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -2.4367 N-N= 2.483262719472D+02 E-N=-1.033170495753D+03 KE= 2.350664935761D+02 Symmetry A' KE= 2.250503040377D+02 Symmetry A" KE= 1.001618953839D+01 B after Tr= 0.033088 0.000000 0.003548 Rot= 0.999975 -0.000000 0.007015 0.000000 Ang= 0.80 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,4,A6,5,D5,0 H,3,B8,4,A7,5,D6,0 C,2,B9,1,A8,3,D7,0 C,10,B10,2,A9,1,D8,0 H,11,B11,10,A10,2,D9,0 H,11,B12,10,A11,2,D10,0 H,11,B13,10,A12,2,D11,0 H,10,B14,11,A13,12,D12,0 H,10,B15,11,A14,12,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.46271767 B2=1.4609148 B3=1.52257576 B4=1.08931888 B5=1.09115654 B6=1.09115654 B7=1.10543171 B8=1.10543171 B9=1.46715038 B10=1.52205285 B11=1.08940283 B12=1.09137419 B13=1.09137419 B14=1.10503732 B15=1.10503732 B16=1.08716023 B17=1.09939828 B18=1.09939828 A1=120.69069992 A2=120.06964124 A3=109.37447467 A4=111.93379709 A5=111.93379709 A6=112.03817376 A7=112.03817376 A8=118.59187753 A9=120.39694991 A10=109.25297969 A11=112.04509046 A12=112.04509046 A13=111.80410436 A14=111.80410436 A15=114.14704087 A16=108.91365135 A17=108.91365135 D1=0. D2=180. D3=-61.00655389 D4=61.00655389 D5=55.81236286 D6=-55.81236286 D7=180. D8=180. D9=180. D10=-61.08125737 D11=61.08125737 D12=56.07522845 D13=-56.07522845 D14=180. D15=-56.08850142 D16=56.08850142 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C6H13(1+)\ESSELMAN\10-S ep-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C6H13(+1) 3-methyl-3-penty l cation\\1,1\C,-0.12247869,0.,0.0702297953\C,0.0190342191,-0.00000000 04,1.5260859272\C,1.3415726081,-0.0000000014,2.1467019575\C,2.59196319 83,-0.000000002,1.2779325289\H,3.4750919042,-0.0000000027,1.9156623356 \H,2.6467474589,-0.8853237636,0.6424617394\H,2.64674746,0.8853237598,0 .6424617398\H,1.3294629326,0.8476025428,2.8562106261\H,1.3294629316,-0 .8476025459,2.8562106257\C,-1.1952266575,0.0000000002,2.3495546727\C,- 1.0957649595,-0.0000000002,3.868354277\H,-2.0985673309,0.0000000003,4. 2940136925\H,-0.5808725879,-0.885444601,4.2451451089\H,-0.5808725867,0 .8854445997,4.2451451093\H,-1.793429013,0.851330257,1.9774011884\H,-1. 7934290141,-0.8513302558,1.9774011881\H,-1.1528839362,0.0000000007,-0. 2764435282\H,0.4205728873,0.8631293263,-0.340597814\H,0.4205728862,-0. 8631293268,-0.3405978144\\Version=ES64L-G16RevC.01\State=1-A'\HF=-236. 257677\RMSD=3.373e-09\RMSF=2.114e-05\Dipole=-0.2978788,0.,-0.3930134\Q uadrupole=2.4958445,-3.9720864,1.4762418,0.,-1.0326002,0.\PG=CS [SG(C6 H3),X(H10)]\\@ The archive entry for this job was punched. BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 14 minutes 52.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 10 14:28:59 2025. 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-1704971/273829/Gau-618530.chk" ---------------------------------- C6H13(+1) 3-methyl-3-pentyl cation ---------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.12247869,0.,0.0702297953 C,0,0.0190342191,-0.0000000004,1.5260859272 C,0,1.3415726081,-0.0000000014,2.1467019575 C,0,2.5919631983,-0.000000002,1.2779325289 H,0,3.4750919042,-0.0000000027,1.9156623356 H,0,2.6467474589,-0.8853237636,0.6424617394 H,0,2.64674746,0.8853237598,0.6424617398 H,0,1.3294629326,0.8476025428,2.8562106261 H,0,1.3294629316,-0.8476025459,2.8562106257 C,0,-1.1952266575,0.0000000002,2.3495546727 C,0,-1.0957649595,-0.0000000002,3.868354277 H,0,-2.0985673309,0.0000000003,4.2940136925 H,0,-0.5808725879,-0.885444601,4.2451451089 H,0,-0.5808725867,0.8854445997,4.2451451093 H,0,-1.793429013,0.851330257,1.9774011884 H,0,-1.7934290141,-0.8513302558,1.9774011881 H,0,-1.1528839362,0.0000000007,-0.2764435282 H,0,0.4205728873,0.8631293263,-0.340597814 H,0,0.4205728862,-0.8631293268,-0.3405978144 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4627 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0872 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0994 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0994 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4609 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.4672 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5226 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.1054 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1054 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0893 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0912 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0912 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.5221 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.105 calculate D2E/DX2 analytically ! ! R15 R(10,16) 1.105 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0894 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0914 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0914 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 114.147 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 108.9137 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 108.9137 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 110.4266 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 110.4266 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 103.4585 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.6907 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 118.5919 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 120.7174 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.0696 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 105.233 calculate D2E/DX2 analytically ! ! A12 A(2,3,9) 105.233 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 112.0382 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 112.0382 calculate D2E/DX2 analytically ! ! A15 A(8,3,9) 100.1279 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.3745 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 111.9338 calculate D2E/DX2 analytically ! ! A18 A(3,4,7) 111.9338 calculate D2E/DX2 analytically ! ! A19 A(5,4,6) 107.4724 calculate D2E/DX2 analytically ! ! A20 A(5,4,7) 107.4724 calculate D2E/DX2 analytically ! ! A21 A(6,4,7) 108.4586 calculate D2E/DX2 analytically ! ! A22 A(2,10,11) 120.3969 calculate D2E/DX2 analytically ! ! A23 A(2,10,15) 105.0112 calculate D2E/DX2 analytically ! ! A24 A(2,10,16) 105.0112 calculate D2E/DX2 analytically ! ! A25 A(11,10,15) 111.8041 calculate D2E/DX2 analytically ! ! A26 A(11,10,16) 111.8041 calculate D2E/DX2 analytically ! ! A27 A(15,10,16) 100.7812 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 109.253 calculate D2E/DX2 analytically ! ! A29 A(10,11,13) 112.0451 calculate D2E/DX2 analytically ! ! A30 A(10,11,14) 112.0451 calculate D2E/DX2 analytically ! ! A31 A(12,11,13) 107.4206 calculate D2E/DX2 analytically ! ! A32 A(12,11,14) 107.4206 calculate D2E/DX2 analytically ! ! A33 A(13,11,14) 108.4486 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,10) 0.0 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) -56.0885 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,10) 123.9115 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) 56.0885 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,10) -123.9115 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 127.3747 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,9) -127.3747 calculate D2E/DX2 analytically ! ! D10 D(10,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(10,2,3,8) -52.6253 calculate D2E/DX2 analytically ! ! D12 D(10,2,3,9) 52.6253 calculate D2E/DX2 analytically ! ! D13 D(1,2,10,11) 180.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,10,15) -52.9041 calculate D2E/DX2 analytically ! ! D15 D(1,2,10,16) 52.9041 calculate D2E/DX2 analytically ! ! D16 D(3,2,10,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,2,10,15) 127.0959 calculate D2E/DX2 analytically ! ! D18 D(3,2,10,16) -127.0959 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,6) -61.0066 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,7) 61.0066 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) 55.8124 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,6) 174.8058 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,7) -63.1811 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) -55.8124 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,6) 63.1811 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,7) -174.8058 calculate D2E/DX2 analytically ! ! D28 D(2,10,11,12) 180.0 calculate D2E/DX2 analytically ! ! D29 D(2,10,11,13) -61.0813 calculate D2E/DX2 analytically ! ! D30 D(2,10,11,14) 61.0813 calculate D2E/DX2 analytically ! ! D31 D(15,10,11,12) 56.0752 calculate D2E/DX2 analytically ! ! D32 D(15,10,11,13) 174.994 calculate D2E/DX2 analytically ! ! D33 D(15,10,11,14) -62.8435 calculate D2E/DX2 analytically ! ! D34 D(16,10,11,12) -56.0752 calculate D2E/DX2 analytically ! ! D35 D(16,10,11,13) 62.8435 calculate D2E/DX2 analytically ! ! D36 D(16,10,11,14) -174.994 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 -0.122479 0.000000 0.070230 2 6 0 0.019034 -0.000000 1.526086 3 6 0 1.341573 -0.000000 2.146702 4 6 0 2.591963 -0.000000 1.277933 5 1 0 3.475092 -0.000000 1.915662 6 1 0 2.646747 -0.885324 0.642462 7 1 0 2.646747 0.885324 0.642462 8 1 0 1.329463 0.847603 2.856211 9 1 0 1.329463 -0.847603 2.856211 10 6 0 -1.195227 0.000000 2.349555 11 6 0 -1.095765 -0.000000 3.868354 12 1 0 -2.098567 0.000000 4.294014 13 1 0 -0.580873 -0.885445 4.245145 14 1 0 -0.580873 0.885445 4.245145 15 1 0 -1.793429 0.851330 1.977401 16 1 0 -1.793429 -0.851330 1.977401 17 1 0 -1.152884 0.000000 -0.276444 18 1 0 0.420573 0.863129 -0.340598 19 1 0 0.420573 -0.863129 -0.340598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462718 0.000000 3 C 2.540705 1.460915 0.000000 4 C 2.970983 2.584868 1.522576 0.000000 5 H 4.043283 3.477945 2.145993 1.089319 0.000000 6 H 2.963083 2.910235 2.179454 1.091157 1.758122 7 H 2.963083 2.910235 2.179454 1.091157 1.758122 8 H 3.253960 2.050582 1.105432 2.191643 2.491342 9 H 3.253960 2.050582 1.105432 2.191643 2.491342 10 C 2.519149 1.467150 2.544897 3.935884 4.690430 11 C 3.920846 2.594031 2.984075 4.506620 4.970487 12 H 4.663183 3.485062 4.055306 5.576542 6.059887 13 H 4.292325 2.921846 2.980482 4.433424 4.760394 14 H 4.292325 2.921846 2.980482 4.433424 4.760394 15 H 2.674723 2.052674 3.252947 4.521690 5.337217 16 H 2.674723 2.052674 3.252947 4.521690 5.337217 17 H 1.087160 2.150001 3.477635 4.054623 5.120887 18 H 1.099398 2.095408 2.789246 2.842458 3.894328 19 H 1.099398 2.095408 2.789246 2.842458 3.894328 6 7 8 9 10 6 H 0.000000 7 H 1.770648 0.000000 8 H 3.104667 2.576305 0.000000 9 H 2.576305 3.104667 1.695205 0.000000 10 C 4.296362 4.296362 2.710939 2.710939 0.000000 11 C 5.019620 5.019620 2.761267 2.761267 1.522053 12 H 6.052738 6.052738 3.812755 3.812755 2.144049 13 H 4.837030 5.150969 2.929501 2.362192 2.180529 14 H 5.150969 4.837030 2.362192 2.929501 2.180529 15 H 4.951080 4.636635 3.244191 3.662121 1.105037 16 H 4.636635 4.951080 3.662121 3.244191 1.105037 17 H 4.008165 4.008165 4.085829 4.085829 2.626340 18 H 2.996556 2.433670 3.323538 3.737950 3.254646 19 H 2.433670 2.996556 3.737950 3.323538 3.254646 11 12 13 14 15 11 C 0.000000 12 H 1.089403 0.000000 13 H 1.091374 1.757782 0.000000 14 H 1.091374 1.757782 1.770889 0.000000 15 H 2.187968 2.486879 3.103118 2.571793 0.000000 16 H 2.187968 2.486879 2.571793 3.103118 1.702661 17 H 4.145191 4.667269 4.642841 4.642841 2.492966 18 H 4.556265 5.345155 5.008936 4.693871 3.205474 19 H 4.556265 5.345155 4.693871 5.008936 3.635147 16 17 18 19 16 H 0.000000 17 H 2.492966 0.000000 18 H 3.635147 1.795794 0.000000 19 H 3.205474 1.795794 1.726259 0.000000 Stoichiometry C6H13(1+) Framework group CS[SG(C6H3),X(H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739598 1.699198 0.000000 2 6 0 0.000000 0.437240 0.000000 3 6 0 -0.706836 -0.841296 -0.000000 4 6 0 -2.229114 -0.871421 -0.000000 5 1 0 -2.570083 -1.906001 -0.000000 6 1 0 -2.646327 -0.388971 0.885324 7 1 0 -2.646327 -0.388971 -0.885324 8 1 0 -0.280741 -1.408739 -0.847603 9 1 0 -0.280741 -1.408739 0.847603 10 6 0 1.466441 0.482851 0.000000 11 6 0 2.277022 -0.805405 -0.000000 12 1 0 3.338822 -0.561724 -0.000000 13 1 0 2.081145 -1.412627 0.885445 14 1 0 2.081145 -1.412627 -0.885445 15 1 0 1.732502 1.135197 -0.851330 16 1 0 1.732502 1.135197 0.851330 17 1 0 -0.108596 2.584497 0.000000 18 1 0 -1.420397 1.713255 -0.863129 19 1 0 -1.420397 1.713255 0.863129 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0414451 2.3096958 1.6629182 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 81 symmetry adapted cartesian basis functions of A" symmetry. There are 159 symmetry adapted basis functions of A' symmetry. There are 81 symmetry adapted basis functions of A" symmetry. 240 basis functions, 356 primitive gaussians, 252 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.3262719472 Hartrees. NAtoms= 19 NActive= 19 NUniq= 14 SFac= 1.84D+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= 240 RedAO= T EigKep= 8.46D-06 NBF= 159 81 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 159 81 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273829/Gau-618530.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -236.257676952 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 240 NBasis= 240 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 240 NOA= 24 NOB= 24 NVA= 216 NVB= 216 **** Warning!!: The largest alpha MO coefficient is 0.98933426D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=629875023. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 45. 45 vectors produced by pass 0 Test12= 1.15D-14 2.22D-09 XBig12= 5.62D+01 3.79D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.15D-14 2.22D-09 XBig12= 2.72D+00 3.77D-01. 45 vectors produced by pass 2 Test12= 1.15D-14 2.22D-09 XBig12= 2.70D-02 2.65D-02. 45 vectors produced by pass 3 Test12= 1.15D-14 2.22D-09 XBig12= 5.45D-05 1.38D-03. 45 vectors produced by pass 4 Test12= 1.15D-14 2.22D-09 XBig12= 7.73D-08 6.87D-05. 30 vectors produced by pass 5 Test12= 1.15D-14 2.22D-09 XBig12= 6.66D-11 1.14D-06. 4 vectors produced by pass 6 Test12= 1.15D-14 2.22D-09 XBig12= 5.47D-14 3.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 259 with 45 vectors. Isotropic polarizability for W= 0.000000 68.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (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 -- -10.47501 -10.38063 -10.38027 -10.37261 -10.33062 Alpha occ. eigenvalues -- -10.33054 -1.06036 -0.95686 -0.93509 -0.85291 Alpha occ. eigenvalues -- -0.82474 -0.72787 -0.67681 -0.66973 -0.64946 Alpha occ. eigenvalues -- -0.62340 -0.60443 -0.58875 -0.56381 -0.56187 Alpha occ. eigenvalues -- -0.54197 -0.53946 -0.53444 -0.52842 Alpha virt. eigenvalues -- -0.30317 -0.15385 -0.12164 -0.11948 -0.11026 Alpha virt. eigenvalues -- -0.09475 -0.08476 -0.08357 -0.08034 -0.07560 Alpha virt. eigenvalues -- -0.05239 -0.05139 -0.04229 -0.04201 -0.03645 Alpha virt. eigenvalues -- -0.03326 -0.02406 -0.01429 -0.01168 -0.00210 Alpha virt. eigenvalues -- -0.00141 0.01147 0.01219 0.01924 0.03027 Alpha virt. eigenvalues -- 0.03580 0.05035 0.05635 0.06477 0.06744 Alpha virt. eigenvalues -- 0.07328 0.07911 0.08479 0.09466 0.10305 Alpha virt. eigenvalues -- 0.10520 0.10850 0.12317 0.12632 0.14708 Alpha virt. eigenvalues -- 0.14981 0.16980 0.17565 0.22838 0.24221 Alpha virt. eigenvalues -- 0.25313 0.25798 0.28264 0.31493 0.31565 Alpha virt. eigenvalues -- 0.31603 0.33350 0.33611 0.35328 0.36122 Alpha virt. eigenvalues -- 0.37000 0.38169 0.39368 0.39772 0.40618 Alpha virt. eigenvalues -- 0.41554 0.42085 0.44258 0.45473 0.46044 Alpha virt. eigenvalues -- 0.47115 0.49006 0.49015 0.49306 0.50620 Alpha virt. eigenvalues -- 0.50819 0.51368 0.54978 0.55563 0.55957 Alpha virt. eigenvalues -- 0.58039 0.60297 0.63515 0.67380 0.68325 Alpha virt. eigenvalues -- 0.68774 0.72457 0.72806 0.75439 0.78514 Alpha virt. eigenvalues -- 0.79247 0.81947 0.83438 0.85456 0.88933 Alpha virt. eigenvalues -- 0.94580 0.96815 0.97018 0.98627 0.99714 Alpha virt. eigenvalues -- 1.01857 1.04244 1.04394 1.09346 1.10626 Alpha virt. eigenvalues -- 1.11914 1.14117 1.14986 1.15052 1.17302 Alpha virt. eigenvalues -- 1.21441 1.23640 1.29112 1.31217 1.32418 Alpha virt. eigenvalues -- 1.36607 1.45230 1.49088 1.51014 1.52850 Alpha virt. eigenvalues -- 1.54149 1.56722 1.57580 1.63003 1.64739 Alpha virt. eigenvalues -- 1.69993 1.72699 1.74009 1.82877 1.84855 Alpha virt. eigenvalues -- 1.87412 1.88928 1.93434 1.94803 1.97834 Alpha virt. eigenvalues -- 1.99123 1.99812 2.04741 2.05706 2.08493 Alpha virt. eigenvalues -- 2.12833 2.13346 2.13811 2.15534 2.20170 Alpha virt. eigenvalues -- 2.20441 2.20610 2.22195 2.24192 2.27337 Alpha virt. eigenvalues -- 2.28375 2.29504 2.32529 2.36398 2.40863 Alpha virt. eigenvalues -- 2.45386 2.50810 2.53765 2.54811 2.55926 Alpha virt. eigenvalues -- 2.59605 2.62720 2.62866 2.63490 2.65496 Alpha virt. eigenvalues -- 2.71944 2.74260 2.76584 2.83385 2.88055 Alpha virt. eigenvalues -- 2.94729 2.96691 3.01453 3.02339 3.05124 Alpha virt. eigenvalues -- 3.08209 3.10292 3.11368 3.17188 3.17353 Alpha virt. eigenvalues -- 3.19458 3.22035 3.23388 3.26067 3.28270 Alpha virt. eigenvalues -- 3.30419 3.32617 3.32663 3.35487 3.37407 Alpha virt. eigenvalues -- 3.38796 3.42279 3.44859 3.45371 3.48027 Alpha virt. eigenvalues -- 3.48772 3.51660 3.53163 3.59631 3.72474 Alpha virt. eigenvalues -- 3.75831 3.77188 3.90548 3.97129 3.98961 Alpha virt. eigenvalues -- 3.99680 4.07067 4.07916 4.08693 4.09754 Alpha virt. eigenvalues -- 4.12889 4.28158 4.28779 4.53025 4.57667 Alpha virt. eigenvalues -- 23.51805 23.70014 23.77028 23.81434 23.94715 Alpha virt. eigenvalues -- 23.97540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.817471 0.127301 -0.120259 -0.175805 0.017274 -0.022349 2 C 0.127301 5.220191 -0.144870 0.043488 0.016032 0.004071 3 C -0.120259 -0.144870 5.923805 0.078210 0.002990 -0.053510 4 C -0.175805 0.043488 0.078210 5.345696 0.359417 0.430389 5 H 0.017274 0.016032 0.002990 0.359417 0.493810 -0.019136 6 H -0.022349 0.004071 -0.053510 0.430389 -0.019136 0.525949 7 H -0.022349 0.004071 -0.053510 0.430389 -0.019136 -0.030867 8 H -0.004496 -0.044921 0.365351 -0.017082 -0.004691 0.006063 9 H -0.004496 -0.044921 0.365351 -0.017082 -0.004691 -0.004110 10 C -0.199779 -0.408898 0.336072 0.046123 -0.013604 0.011390 11 C -0.013407 0.276921 -0.201435 -0.006856 0.001710 -0.000676 12 H -0.005877 -0.007111 0.013997 0.000059 -0.000001 0.000001 13 H 0.006293 0.004406 -0.014655 0.001629 0.000014 -0.000007 14 H 0.006293 0.004406 -0.014655 0.001629 0.000014 0.000003 15 H -0.001206 -0.012284 -0.006529 0.002102 0.000015 -0.000047 16 H -0.001206 -0.012284 -0.006529 0.002102 0.000015 0.000058 17 H 0.405469 -0.030481 0.008456 0.004448 -0.000019 0.000042 18 H 0.357151 0.004493 -0.011279 0.002162 0.000067 -0.001931 19 H 0.357151 0.004493 -0.011279 0.002162 0.000067 0.003665 7 8 9 10 11 12 1 C -0.022349 -0.004496 -0.004496 -0.199779 -0.013407 -0.005877 2 C 0.004071 -0.044921 -0.044921 -0.408898 0.276921 -0.007111 3 C -0.053510 0.365351 0.365351 0.336072 -0.201435 0.013997 4 C 0.430389 -0.017082 -0.017082 0.046123 -0.006856 0.000059 5 H -0.019136 -0.004691 -0.004691 -0.013604 0.001710 -0.000001 6 H -0.030867 0.006063 -0.004110 0.011390 -0.000676 0.000001 7 H 0.525949 -0.004110 0.006063 0.011390 -0.000676 0.000001 8 H -0.004110 0.500458 -0.020249 0.021430 -0.002365 0.000054 9 H 0.006063 -0.020249 0.500458 0.021430 -0.002365 0.000054 10 C 0.011390 0.021430 0.021430 6.183025 -0.163729 0.008561 11 C -0.000676 -0.002365 -0.002365 -0.163729 5.311937 0.375023 12 H 0.000001 0.000054 0.000054 0.008561 0.375023 0.492239 13 H 0.000003 -0.002514 0.005318 -0.051212 0.423145 -0.019514 14 H -0.000007 0.005318 -0.002514 -0.051212 0.423145 -0.019514 15 H 0.000058 -0.002446 0.001042 0.362566 -0.022126 -0.004937 16 H -0.000047 0.001042 -0.002446 0.362566 -0.022126 -0.004937 17 H 0.000042 -0.000111 -0.000111 -0.020555 0.007140 -0.000047 18 H 0.003665 -0.001396 0.000530 0.002922 0.000039 0.000007 19 H -0.001931 0.000530 -0.001396 0.002922 0.000039 0.000007 13 14 15 16 17 18 1 C 0.006293 0.006293 -0.001206 -0.001206 0.405469 0.357151 2 C 0.004406 0.004406 -0.012284 -0.012284 -0.030481 0.004493 3 C -0.014655 -0.014655 -0.006529 -0.006529 0.008456 -0.011279 4 C 0.001629 0.001629 0.002102 0.002102 0.004448 0.002162 5 H 0.000014 0.000014 0.000015 0.000015 -0.000019 0.000067 6 H -0.000007 0.000003 -0.000047 0.000058 0.000042 -0.001931 7 H 0.000003 -0.000007 0.000058 -0.000047 0.000042 0.003665 8 H -0.002514 0.005318 -0.002446 0.001042 -0.000111 -0.001396 9 H 0.005318 -0.002514 0.001042 -0.002446 -0.000111 0.000530 10 C -0.051212 -0.051212 0.362566 0.362566 -0.020555 0.002922 11 C 0.423145 0.423145 -0.022126 -0.022126 0.007140 0.000039 12 H -0.019514 -0.019514 -0.004937 -0.004937 -0.000047 0.000007 13 H 0.526429 -0.030053 0.005953 -0.004203 0.000016 -0.000032 14 H -0.030053 0.526429 -0.004203 0.005953 0.000016 0.000074 15 H 0.005953 -0.004203 0.494653 -0.021343 0.001553 -0.001540 16 H -0.004203 0.005953 -0.021343 0.494653 0.001553 0.000915 17 H 0.000016 0.000016 0.001553 0.001553 0.478570 -0.016147 18 H -0.000032 0.000074 -0.001540 0.000915 -0.016147 0.468276 19 H 0.000074 -0.000032 0.000915 -0.001540 -0.016147 -0.017544 19 1 C 0.357151 2 C 0.004493 3 C -0.011279 4 C 0.002162 5 H 0.000067 6 H 0.003665 7 H -0.001931 8 H 0.000530 9 H -0.001396 10 C 0.002922 11 C 0.000039 12 H 0.000007 13 H 0.000074 14 H -0.000032 15 H 0.000915 16 H -0.001540 17 H -0.016147 18 H -0.017544 19 H 0.468276 Mulliken charges: 1 1 C -0.523176 2 C 0.995899 3 C -0.455722 4 C -0.533182 5 H 0.169852 6 H 0.151001 7 H 0.151001 8 H 0.204136 9 H 0.204136 10 C -0.461410 11 C -0.383337 12 H 0.171936 13 H 0.148908 14 H 0.148908 15 H 0.207802 16 H 0.207802 17 H 0.176312 18 H 0.209567 19 H 0.209567 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.072269 2 C 0.995899 3 C -0.047450 4 C -0.061328 10 C -0.045805 11 C 0.086414 APT charges: 1 1 C -0.245148 2 C 0.710007 3 C -0.153334 4 C 0.038050 5 H 0.041471 6 H 0.017932 7 H 0.017932 8 H 0.087752 9 H 0.087752 10 C -0.166653 11 C 0.022049 12 H 0.044802 13 H 0.019440 14 H 0.019440 15 H 0.079425 16 H 0.079425 17 H 0.064270 18 H 0.117695 19 H 0.117695 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.054512 2 C 0.710007 3 C 0.022170 4 C 0.115384 10 C -0.007804 11 C 0.105731 Electronic spatial extent (au): = 774.8152 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0270 Y= 1.2532 Z= 0.0000 Tot= 1.2534 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.9291 YY= -28.9959 ZZ= -35.4764 XY= 0.2189 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2047 YY= 1.1379 ZZ= -5.3426 XY= 0.2189 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7097 YYY= 6.8954 ZZZ= 0.0000 XYY= -3.5220 XXY= -0.4192 XXZ= 0.0000 XZZ= -0.7810 YZZ= 0.9466 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -574.7626 YYYY= -278.3809 ZZZZ= -66.3741 XXXY= 4.2117 XXXZ= -0.0000 YYYX= 4.2227 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -141.9907 XXZZ= -112.2302 YYZZ= -57.2283 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -2.4367 N-N= 2.483262719472D+02 E-N=-1.033170493726D+03 KE= 2.350664931215D+02 Symmetry A' KE= 2.250503036709D+02 Symmetry A" KE= 1.001618945060D+01 Exact polarizability: 81.591 -0.077 71.891 -0.000 0.000 53.414 Approx polarizability: 103.888 0.986 101.581 0.000 0.000 84.599 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.0745 -8.5153 -5.3879 0.0002 0.0003 0.0006 Low frequencies --- 43.1267 73.6903 160.9144 Diagonal vibrational polarizability: 4.8148971 4.4991222 19.2538180 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 -- 43.1089 73.6895 160.9131 Red. masses -- 1.4396 1.5118 1.0509 Frc consts -- 0.0016 0.0048 0.0160 IR Inten -- 0.0378 2.0296 5.0131 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.11 0.00 -0.00 0.01 -0.00 -0.00 0.03 2 6 -0.00 -0.00 0.01 0.00 -0.00 0.05 0.00 0.00 0.03 3 6 0.00 -0.00 -0.00 -0.00 -0.00 0.15 0.00 0.00 -0.00 4 6 -0.00 0.00 0.08 -0.00 0.00 -0.10 0.00 0.00 0.01 5 1 -0.00 0.00 0.01 -0.00 0.00 0.06 0.00 0.00 -0.16 6 1 0.05 -0.08 0.15 -0.17 0.19 -0.29 0.01 -0.15 0.09 7 1 -0.05 0.08 0.15 0.17 -0.19 -0.29 -0.01 0.15 0.09 8 1 -0.05 0.09 -0.09 0.16 -0.24 0.41 -0.00 0.01 -0.01 9 1 0.05 -0.09 -0.09 -0.16 0.24 0.41 0.00 -0.01 -0.01 10 6 -0.00 -0.00 0.12 0.00 0.00 0.00 0.00 0.00 -0.05 11 6 0.00 0.00 -0.08 0.00 0.00 -0.10 -0.00 -0.00 0.02 12 1 -0.00 0.00 0.06 0.00 0.00 -0.08 -0.00 -0.00 -0.15 13 1 -0.07 -0.20 -0.23 -0.00 -0.08 -0.16 0.11 0.13 0.13 14 1 0.07 0.20 -0.23 0.00 0.08 -0.16 -0.11 -0.13 0.13 15 1 0.13 0.24 0.35 -0.01 0.06 0.05 -0.08 -0.09 -0.15 16 1 -0.13 -0.24 0.35 0.01 -0.06 0.05 0.08 0.09 -0.15 17 1 0.00 -0.00 0.01 0.00 -0.00 0.10 -0.00 0.00 0.40 18 1 0.22 -0.00 -0.29 0.14 0.01 -0.10 0.41 0.14 -0.31 19 1 -0.22 0.00 -0.29 -0.14 -0.01 -0.10 -0.41 -0.14 -0.31 4 5 6 A' A" A" Frequencies -- 212.5174 232.1531 238.2796 Red. masses -- 2.7584 1.1598 1.0861 Frc consts -- 0.0734 0.0368 0.0363 IR Inten -- 1.0283 1.1834 0.0007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.13 0.00 0.00 0.00 0.05 -0.00 -0.00 0.02 2 6 -0.00 -0.13 -0.00 -0.00 0.00 -0.04 0.00 0.00 -0.02 3 6 -0.10 -0.08 -0.00 0.00 -0.00 -0.07 0.00 0.00 0.04 4 6 -0.12 0.18 0.00 0.00 -0.00 0.04 0.00 0.00 0.00 5 1 -0.31 0.25 0.00 0.00 -0.00 0.52 0.00 0.00 -0.30 6 1 -0.02 0.26 -0.00 0.06 0.38 -0.14 -0.01 -0.25 0.13 7 1 -0.02 0.26 0.00 -0.06 -0.38 -0.14 0.01 0.25 0.13 8 1 -0.18 -0.13 -0.01 -0.05 -0.00 -0.09 0.04 -0.07 0.11 9 1 -0.18 -0.13 0.01 0.05 0.00 -0.09 -0.04 0.07 0.11 10 6 -0.00 -0.02 -0.00 -0.00 0.00 -0.03 0.00 0.00 -0.07 11 6 0.22 0.12 0.00 -0.00 -0.00 0.03 -0.00 -0.00 0.02 12 1 0.18 0.33 0.00 -0.00 -0.00 0.30 -0.00 -0.00 0.51 13 1 0.34 0.09 0.00 -0.20 -0.08 -0.07 -0.37 -0.18 -0.18 14 1 0.34 0.09 -0.00 0.20 0.08 -0.07 0.37 0.18 -0.18 15 1 -0.09 0.02 0.01 0.01 -0.03 -0.05 -0.02 -0.07 -0.13 16 1 -0.09 0.02 -0.01 -0.01 0.03 -0.05 0.02 0.07 -0.13 17 1 -0.00 -0.13 0.00 0.00 0.00 0.26 -0.00 0.00 0.03 18 1 -0.00 -0.13 0.00 0.15 0.12 -0.07 0.00 0.02 0.01 19 1 -0.00 -0.13 -0.00 -0.15 -0.12 -0.07 -0.00 -0.02 0.01 7 8 9 A' A" A' Frequencies -- 302.3699 378.5583 442.6653 Red. masses -- 2.5503 1.4772 2.6954 Frc consts -- 0.1374 0.1247 0.3112 IR Inten -- 0.0977 7.1487 0.5391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.15 -0.00 -0.00 -0.00 -0.04 -0.17 0.01 -0.00 2 6 0.05 -0.00 -0.00 0.00 -0.00 0.19 0.04 0.12 -0.00 3 6 0.12 -0.02 -0.00 0.00 0.00 0.04 -0.06 0.18 0.00 4 6 0.13 0.18 0.00 0.00 0.00 -0.03 -0.08 -0.04 0.00 5 1 -0.06 0.25 0.00 -0.00 0.00 0.04 0.16 -0.12 0.00 6 1 0.21 0.26 -0.00 -0.06 0.09 -0.11 -0.19 -0.14 0.00 7 1 0.21 0.26 0.00 0.06 -0.09 -0.11 -0.19 -0.14 -0.00 8 1 0.07 -0.03 -0.01 -0.05 0.35 -0.24 -0.04 0.17 0.01 9 1 0.07 -0.03 0.01 0.05 -0.35 -0.24 -0.04 0.17 -0.01 10 6 0.04 0.05 0.00 0.00 0.00 0.02 0.11 -0.08 -0.00 11 6 -0.11 -0.05 -0.00 -0.00 -0.00 -0.03 0.17 -0.13 0.00 12 1 -0.07 -0.21 -0.00 -0.00 -0.00 0.07 0.16 -0.03 -0.00 13 1 -0.20 -0.02 -0.00 -0.06 -0.10 -0.11 0.23 -0.14 0.00 14 1 -0.20 -0.02 0.00 0.06 0.10 -0.11 0.23 -0.14 -0.00 15 1 0.07 0.03 -0.01 -0.24 -0.21 -0.23 0.18 -0.11 0.00 16 1 0.07 0.03 0.01 0.24 0.21 -0.23 0.18 -0.11 -0.00 17 1 -0.39 -0.00 -0.00 -0.00 -0.00 -0.23 -0.43 0.19 0.00 18 1 -0.19 -0.31 0.01 0.06 -0.21 -0.09 -0.19 -0.20 0.01 19 1 -0.19 -0.31 -0.01 -0.06 0.21 -0.09 -0.19 -0.20 -0.01 10 11 12 A' A" A" Frequencies -- 522.2681 574.0336 698.0819 Red. masses -- 2.9093 1.4713 1.3997 Frc consts -- 0.4675 0.2857 0.4019 IR Inten -- 2.7786 0.0029 5.9208 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.14 0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.06 2 6 0.15 -0.03 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.11 3 6 -0.09 0.03 -0.00 0.00 0.00 -0.13 -0.00 0.00 0.11 4 6 -0.17 -0.05 0.00 -0.00 0.00 0.02 0.00 0.00 0.01 5 1 0.02 -0.12 0.00 -0.00 0.00 0.09 0.00 -0.00 -0.09 6 1 -0.26 -0.14 0.00 0.20 -0.02 0.12 -0.19 0.00 -0.08 7 1 -0.26 -0.14 -0.00 -0.20 0.02 0.12 0.19 -0.00 -0.08 8 1 -0.17 -0.04 0.01 0.13 -0.34 0.19 -0.18 0.16 -0.11 9 1 -0.17 -0.04 -0.01 -0.13 0.34 0.19 0.18 -0.16 -0.11 10 6 0.19 0.18 0.00 0.00 -0.00 0.15 -0.00 -0.00 0.09 11 6 -0.08 0.07 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 12 1 0.00 -0.32 0.00 0.00 -0.00 -0.10 -0.00 0.00 -0.10 13 1 -0.31 0.14 -0.01 0.09 -0.18 -0.12 0.10 -0.18 -0.10 14 1 -0.31 0.14 0.01 -0.09 0.18 -0.12 -0.10 0.18 -0.10 15 1 0.15 0.16 -0.02 -0.24 -0.31 -0.19 -0.05 -0.23 -0.12 16 1 0.15 0.16 0.02 0.24 0.31 -0.19 0.05 0.23 -0.12 17 1 -0.04 -0.05 -0.00 -0.00 0.00 -0.02 0.00 -0.00 0.30 18 1 0.07 -0.26 0.01 -0.01 -0.04 -0.01 -0.16 0.41 0.09 19 1 0.07 -0.26 -0.01 0.01 0.04 -0.01 0.16 -0.41 0.09 13 14 15 A' A" A' Frequencies -- 734.4449 905.8534 921.3044 Red. masses -- 2.8610 1.2487 1.8194 Frc consts -- 0.9093 0.6037 0.9099 IR Inten -- 1.9816 12.4560 25.1290 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.19 0.00 -0.00 0.00 0.10 0.07 0.07 -0.00 2 6 0.03 -0.02 0.00 0.00 0.00 -0.09 0.10 0.10 0.00 3 6 -0.01 0.24 -0.00 0.00 -0.00 -0.00 0.07 -0.09 0.00 4 6 0.08 0.05 0.00 -0.00 -0.00 0.04 -0.09 -0.04 -0.00 5 1 0.45 -0.08 0.00 -0.00 0.00 -0.15 -0.35 0.04 -0.00 6 1 -0.10 -0.13 0.01 -0.26 0.01 -0.09 0.01 0.08 -0.02 7 1 -0.10 -0.13 -0.01 0.26 -0.01 -0.09 0.01 0.08 0.02 8 1 0.02 0.22 0.03 -0.27 -0.11 -0.06 0.04 -0.04 -0.04 9 1 0.02 0.22 -0.03 0.27 0.11 -0.06 0.04 -0.04 0.04 10 6 -0.16 -0.11 -0.00 -0.00 -0.00 0.01 -0.03 -0.09 0.00 11 6 -0.08 0.06 0.00 -0.00 0.00 0.03 -0.10 0.05 -0.00 12 1 -0.14 0.34 -0.00 -0.00 0.00 -0.11 -0.18 0.42 0.00 13 1 0.09 0.02 0.01 0.10 -0.19 -0.07 0.14 0.01 0.02 14 1 0.09 0.02 -0.01 -0.10 0.19 -0.07 0.14 0.01 -0.02 15 1 -0.18 -0.08 0.02 0.19 -0.16 -0.05 0.11 -0.10 0.03 16 1 -0.18 -0.08 -0.02 -0.19 0.16 -0.05 0.11 -0.10 -0.03 17 1 0.02 -0.12 -0.00 -0.00 0.00 -0.25 -0.35 0.37 0.00 18 1 0.10 -0.32 0.02 0.19 -0.34 -0.08 -0.02 -0.33 0.06 19 1 0.10 -0.32 -0.02 -0.19 0.34 -0.08 -0.02 -0.33 -0.06 16 17 18 A" A' A' Frequencies -- 983.4029 1001.6020 1016.3390 Red. masses -- 1.1586 1.5682 1.5217 Frc consts -- 0.6602 0.9269 0.9261 IR Inten -- 0.0199 3.7766 7.9841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.02 -0.02 0.09 -0.00 -0.10 -0.04 -0.00 2 6 0.00 -0.00 -0.01 0.07 -0.03 0.00 0.02 -0.04 0.00 3 6 0.00 -0.00 0.05 -0.08 -0.07 -0.00 0.03 0.02 -0.00 4 6 -0.00 -0.00 -0.06 0.11 0.07 0.00 -0.04 0.02 0.00 5 1 -0.00 0.00 0.17 0.53 -0.07 0.00 0.09 -0.02 -0.00 6 1 0.29 -0.02 0.10 -0.09 -0.19 0.04 -0.08 -0.04 0.01 7 1 -0.29 0.02 0.10 -0.09 -0.19 -0.04 -0.08 -0.04 -0.01 8 1 0.27 0.21 0.03 -0.42 -0.25 -0.04 0.05 -0.04 0.04 9 1 -0.27 -0.21 0.03 -0.42 -0.25 0.04 0.05 -0.04 -0.04 10 6 0.00 -0.00 -0.06 0.02 -0.06 0.00 0.11 -0.05 -0.00 11 6 -0.00 0.00 0.07 -0.02 0.05 0.00 -0.11 0.06 -0.00 12 1 -0.00 0.00 -0.19 -0.02 0.03 -0.00 -0.19 0.41 0.00 13 1 0.15 -0.29 -0.11 -0.06 0.06 -0.00 0.16 0.04 0.04 14 1 -0.15 0.29 -0.11 -0.06 0.06 0.00 0.16 0.04 -0.04 15 1 0.33 -0.12 -0.03 0.01 -0.01 0.03 0.33 -0.20 -0.03 16 1 -0.33 0.12 -0.03 0.01 -0.01 -0.03 0.33 -0.20 0.03 17 1 0.00 -0.00 -0.02 -0.17 0.21 0.00 0.25 -0.28 0.00 18 1 0.03 -0.01 -0.01 -0.04 -0.01 0.01 0.01 0.32 -0.07 19 1 -0.03 0.01 -0.01 -0.04 -0.01 -0.01 0.01 0.32 0.07 19 20 21 A' A' A" Frequencies -- 1069.1261 1074.7153 1122.4975 Red. masses -- 2.3832 2.1394 2.0020 Frc consts -- 1.6050 1.4559 1.4862 IR Inten -- 30.4257 13.1450 2.0015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.00 0.05 -0.05 0.00 0.00 0.00 -0.09 2 6 0.11 -0.02 -0.00 -0.05 0.07 -0.00 0.00 0.00 0.17 3 6 0.23 -0.04 0.00 -0.01 -0.07 0.00 0.00 -0.00 -0.13 4 6 -0.16 0.11 -0.00 0.02 0.04 -0.00 -0.00 0.00 0.10 5 1 0.32 -0.06 0.00 0.21 -0.02 -0.00 0.00 -0.00 -0.20 6 1 -0.41 -0.20 0.05 -0.08 -0.10 0.03 -0.36 0.04 -0.10 7 1 -0.41 -0.20 -0.05 -0.08 -0.10 -0.03 0.36 -0.04 -0.10 8 1 0.13 -0.10 -0.01 -0.16 -0.08 -0.05 0.04 -0.17 0.03 9 1 0.13 -0.10 0.01 -0.16 -0.08 0.05 -0.04 0.17 0.03 10 6 -0.10 -0.01 0.00 -0.04 0.22 -0.00 -0.00 0.00 -0.13 11 6 0.03 -0.04 -0.00 -0.04 -0.18 -0.00 0.00 -0.00 0.10 12 1 0.05 -0.11 0.00 -0.16 0.40 0.00 0.00 -0.00 -0.20 13 1 -0.04 -0.04 -0.01 0.43 -0.23 0.07 0.15 -0.33 -0.10 14 1 -0.04 -0.04 0.01 0.43 -0.23 -0.07 -0.15 0.33 -0.10 15 1 -0.28 0.17 0.07 0.12 0.11 -0.02 0.13 0.13 0.03 16 1 -0.28 0.17 -0.07 0.12 0.11 0.02 -0.13 -0.13 0.03 17 1 0.04 -0.04 -0.00 0.09 -0.08 -0.00 0.00 -0.00 0.24 18 1 0.05 0.14 -0.07 -0.00 -0.06 0.04 -0.14 0.14 0.05 19 1 0.05 0.14 0.07 -0.00 -0.06 -0.04 0.14 -0.14 0.05 22 23 24 A' A" A' Frequencies -- 1189.5406 1230.5718 1245.0184 Red. masses -- 1.8690 1.2140 1.8050 Frc consts -- 1.5582 1.0831 1.6484 IR Inten -- 67.7366 0.0104 85.6412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.10 -0.00 2 6 0.21 -0.03 -0.00 0.00 0.00 -0.01 0.00 0.21 0.00 3 6 -0.05 0.09 -0.00 0.00 0.00 -0.05 0.05 -0.04 0.00 4 6 0.03 -0.10 -0.00 0.00 -0.00 0.09 0.01 -0.03 -0.00 5 1 -0.29 0.01 0.00 -0.00 0.00 -0.14 -0.12 0.01 0.00 6 1 0.20 0.17 -0.07 -0.25 0.04 -0.06 0.01 0.02 -0.02 7 1 0.20 0.17 0.07 0.25 -0.04 -0.06 0.01 0.02 0.02 8 1 -0.21 -0.11 0.06 0.42 0.17 0.04 -0.37 0.03 -0.23 9 1 -0.21 -0.11 -0.06 -0.42 -0.17 0.04 -0.37 0.03 0.23 10 6 -0.03 0.01 -0.00 -0.00 -0.00 0.05 -0.08 -0.07 -0.00 11 6 -0.03 -0.06 0.00 0.00 0.00 -0.07 0.06 0.03 0.00 12 1 -0.09 0.19 -0.00 0.00 -0.00 0.10 0.08 -0.10 -0.00 13 1 0.12 -0.05 0.04 -0.09 0.21 0.05 -0.18 0.03 -0.06 14 1 0.12 -0.05 -0.04 0.09 -0.21 0.05 -0.18 0.03 0.06 15 1 -0.28 0.28 0.10 0.29 -0.24 -0.03 0.26 0.06 0.19 16 1 -0.28 0.28 -0.10 -0.29 0.24 -0.03 0.26 0.06 -0.19 17 1 0.00 -0.05 -0.00 0.00 -0.00 -0.02 0.30 -0.33 0.00 18 1 0.14 0.20 -0.15 0.00 0.02 -0.00 0.09 0.03 -0.08 19 1 0.14 0.20 0.15 -0.00 -0.02 -0.00 0.09 0.03 0.08 25 26 27 A" A' A' Frequencies -- 1281.1197 1326.5278 1338.0662 Red. masses -- 1.2202 1.1646 1.1559 Frc consts -- 1.1799 1.2075 1.2194 IR Inten -- 0.0016 41.3717 54.4269 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.01 -0.01 0.00 -0.07 0.06 -0.00 2 6 0.00 -0.00 0.10 0.02 -0.02 -0.00 -0.01 -0.00 0.00 3 6 -0.00 0.00 0.01 -0.02 -0.08 -0.00 -0.05 -0.04 0.00 4 6 -0.00 -0.00 -0.05 0.00 0.02 0.00 0.01 0.02 -0.00 5 1 0.00 -0.00 0.08 0.05 -0.00 0.00 0.08 -0.00 0.00 6 1 0.13 -0.03 0.03 0.01 -0.05 0.03 -0.01 -0.03 0.01 7 1 -0.13 0.03 0.03 0.01 -0.05 -0.03 -0.01 -0.03 -0.01 8 1 -0.35 -0.19 -0.02 -0.03 0.52 -0.39 0.15 0.08 0.02 9 1 0.35 0.19 -0.02 -0.03 0.52 0.39 0.15 0.08 -0.02 10 6 0.00 0.00 0.01 0.07 -0.02 -0.00 0.00 0.01 0.00 11 6 -0.00 -0.00 -0.06 -0.03 -0.01 0.00 -0.00 0.00 -0.00 12 1 -0.00 0.00 0.12 -0.05 0.10 0.00 0.00 -0.02 -0.00 13 1 -0.04 0.16 0.04 0.04 0.01 0.02 0.02 -0.01 -0.00 14 1 0.04 -0.16 0.04 0.04 0.01 -0.02 0.02 -0.01 0.00 15 1 0.44 -0.24 -0.02 -0.21 0.09 -0.01 0.05 0.01 0.02 16 1 -0.44 0.24 -0.02 -0.21 0.09 0.01 0.05 0.01 -0.02 17 1 -0.00 0.00 0.20 -0.03 0.01 -0.00 0.10 -0.06 0.00 18 1 -0.08 -0.00 0.03 -0.03 0.08 0.02 0.45 -0.29 -0.40 19 1 0.08 0.00 0.03 -0.03 0.08 -0.02 0.45 -0.29 0.40 28 29 30 A' A' A' Frequencies -- 1349.1706 1411.6143 1432.3781 Red. masses -- 1.1318 1.5724 1.4642 Frc consts -- 1.2138 1.8461 1.7700 IR Inten -- 39.6890 1.0738 6.8376 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.06 0.00 2 6 0.01 -0.06 0.00 -0.09 0.10 -0.00 0.06 0.10 0.00 3 6 -0.06 -0.02 0.00 -0.02 -0.01 0.00 -0.09 -0.06 0.00 4 6 -0.00 0.02 -0.00 0.04 0.02 0.00 -0.06 0.03 -0.00 5 1 0.09 -0.01 0.00 -0.15 0.08 -0.00 0.29 -0.08 0.00 6 1 0.03 -0.02 0.04 -0.15 -0.11 -0.01 0.30 -0.06 0.20 7 1 0.03 -0.02 -0.04 -0.15 -0.11 0.01 0.30 -0.06 -0.20 8 1 0.21 0.10 0.05 0.11 -0.17 0.17 0.23 -0.03 0.13 9 1 0.21 0.10 -0.05 0.11 -0.17 -0.17 0.23 -0.03 -0.13 10 6 -0.05 -0.03 -0.00 0.14 -0.10 -0.00 -0.02 0.01 -0.00 11 6 -0.00 0.00 0.00 -0.03 -0.03 0.00 0.06 -0.06 -0.00 12 1 0.00 -0.03 -0.00 -0.07 0.13 -0.00 -0.04 0.33 0.00 13 1 0.01 -0.04 -0.02 0.04 0.19 0.16 -0.26 0.20 0.10 14 1 0.01 -0.04 0.02 0.04 0.19 -0.16 -0.26 0.20 -0.10 15 1 0.34 0.35 0.39 -0.28 0.33 0.18 -0.07 -0.12 -0.11 16 1 0.34 0.35 -0.39 -0.28 0.33 -0.18 -0.07 -0.12 0.11 17 1 -0.14 0.11 -0.00 0.21 -0.16 0.00 -0.08 0.01 -0.00 18 1 -0.05 0.10 0.06 -0.07 -0.12 0.05 0.02 0.15 -0.00 19 1 -0.05 0.10 -0.06 -0.07 -0.12 -0.05 0.02 0.15 0.00 31 32 33 A" A' A' Frequencies -- 1437.8162 1438.0580 1440.5042 Red. masses -- 1.0604 1.5749 1.2913 Frc consts -- 1.2917 1.9189 1.5787 IR Inten -- 13.2572 1.1226 4.6838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.05 -0.00 0.07 -0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.04 -0.08 -0.11 -0.00 -0.04 0.03 0.00 3 6 -0.00 -0.00 0.02 0.10 0.06 0.00 0.03 0.01 -0.00 4 6 0.00 0.00 0.01 -0.06 -0.03 0.00 -0.11 -0.01 -0.00 5 1 -0.00 0.00 -0.10 0.18 -0.10 -0.00 0.41 -0.17 0.00 6 1 0.03 0.05 -0.01 0.14 0.18 -0.03 0.42 0.11 0.17 7 1 -0.03 -0.05 -0.01 0.14 0.18 0.03 0.42 0.11 -0.17 8 1 0.06 0.06 -0.00 -0.22 0.02 -0.12 -0.08 -0.08 0.00 9 1 -0.06 -0.06 -0.00 -0.22 0.02 0.12 -0.08 -0.08 -0.00 10 6 -0.00 -0.00 0.01 0.02 0.01 0.00 0.05 -0.03 -0.00 11 6 -0.00 0.00 0.00 0.04 -0.09 0.00 -0.05 0.06 -0.00 12 1 0.00 -0.00 -0.03 -0.08 0.42 -0.00 0.04 -0.30 0.00 13 1 -0.01 -0.00 -0.00 -0.25 0.29 0.18 0.24 -0.15 -0.07 14 1 0.01 0.00 -0.00 -0.25 0.29 -0.18 0.24 -0.15 0.07 15 1 -0.06 0.02 0.00 0.12 0.10 0.10 -0.10 0.10 0.05 16 1 0.06 -0.02 0.00 0.12 0.10 -0.10 -0.10 0.10 -0.05 17 1 -0.00 -0.00 0.71 0.08 0.01 0.00 0.08 -0.06 -0.00 18 1 -0.12 -0.46 0.05 -0.00 -0.19 -0.01 -0.01 -0.07 0.01 19 1 0.12 0.46 0.05 -0.00 -0.19 0.01 -0.01 -0.07 -0.01 34 35 36 A' A' A" Frequencies -- 1487.4567 1499.3973 1503.4270 Red. masses -- 1.1736 1.0795 1.0385 Frc consts -- 1.5298 1.4299 1.3831 IR Inten -- 29.4450 9.7264 3.2184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 2 6 0.06 -0.04 0.00 -0.03 0.02 0.00 0.00 0.00 -0.00 3 6 -0.02 0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 4 6 -0.00 0.03 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.02 5 1 -0.23 0.09 -0.00 0.18 -0.07 -0.00 0.00 -0.00 -0.31 6 1 0.14 -0.28 0.22 -0.09 0.19 -0.15 0.13 0.18 -0.02 7 1 0.14 -0.28 -0.22 -0.09 0.19 0.15 -0.13 -0.18 -0.02 8 1 0.02 0.04 0.01 0.04 -0.04 0.04 0.00 0.01 0.00 9 1 0.02 0.04 -0.01 0.04 -0.04 -0.04 -0.00 -0.01 0.00 10 6 -0.02 0.01 -0.00 0.06 -0.01 -0.00 -0.00 0.00 -0.02 11 6 0.02 0.01 0.00 0.03 0.02 -0.00 -0.00 -0.00 -0.04 12 1 -0.02 0.15 -0.00 -0.07 0.39 0.00 0.00 -0.00 0.63 13 1 -0.11 -0.17 -0.15 -0.26 -0.37 -0.33 0.44 -0.05 0.04 14 1 -0.11 -0.17 0.15 -0.26 -0.37 0.33 -0.44 0.05 0.04 15 1 0.02 0.00 -0.00 -0.08 0.08 0.02 -0.01 0.03 -0.00 16 1 0.02 0.00 0.00 -0.08 0.08 -0.02 0.01 -0.03 -0.00 17 1 0.42 -0.26 0.00 -0.04 0.02 -0.00 0.00 -0.00 -0.03 18 1 -0.21 -0.24 0.13 0.02 0.01 -0.01 0.01 0.01 -0.00 19 1 -0.21 -0.24 -0.13 0.02 0.01 0.01 -0.01 -0.01 -0.00 37 38 39 A" A' A" Frequencies -- 1505.8774 1507.6347 2947.7965 Red. masses -- 1.0355 1.2092 1.0869 Frc consts -- 1.3835 1.6194 5.5645 IR Inten -- 35.9929 8.1335 2.4481 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.02 0.05 -0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.01 0.08 0.02 -0.00 0.00 0.00 -0.00 3 6 0.00 0.00 -0.01 -0.06 -0.05 -0.00 -0.00 0.00 -0.08 4 6 0.00 0.00 -0.04 0.00 -0.03 -0.00 0.00 0.00 0.00 5 1 -0.00 0.00 0.62 0.32 -0.12 0.00 -0.00 -0.00 0.00 6 1 -0.27 -0.35 0.04 -0.14 0.34 -0.26 0.01 -0.02 -0.03 7 1 0.27 0.35 0.04 -0.14 0.34 0.26 -0.01 0.02 -0.03 8 1 0.05 0.01 -0.00 0.14 0.06 0.02 -0.26 0.38 0.51 9 1 -0.05 -0.01 -0.00 0.14 0.06 -0.02 0.26 -0.38 0.51 10 6 0.00 -0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 0.02 11 6 0.00 0.00 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 12 1 -0.00 0.00 0.31 0.03 -0.13 -0.00 -0.00 -0.00 -0.00 13 1 0.22 -0.03 0.02 0.07 0.10 0.09 -0.01 -0.01 0.02 14 1 -0.22 0.03 0.02 0.07 0.10 -0.09 0.01 0.01 0.02 15 1 -0.02 0.02 -0.00 0.00 -0.05 -0.02 0.04 0.10 -0.13 16 1 0.02 -0.02 -0.00 0.00 -0.05 0.02 -0.04 -0.10 -0.13 17 1 -0.00 0.00 0.08 0.36 -0.23 0.00 0.00 0.00 0.00 18 1 -0.01 -0.06 0.01 -0.20 -0.15 0.13 -0.01 0.00 -0.01 19 1 0.01 0.06 0.01 -0.20 -0.15 -0.13 0.01 -0.00 -0.01 40 41 42 A' A" A' Frequencies -- 2950.6822 2954.9227 2957.3253 Red. masses -- 1.0634 1.0888 1.0642 Frc consts -- 5.4552 5.6013 5.4839 IR Inten -- 90.2119 8.8933 42.4000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.03 -0.04 -0.00 0.00 -0.00 -0.02 0.03 -0.04 0.00 4 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 5 1 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 6 1 0.01 -0.01 -0.02 0.00 -0.00 -0.01 0.01 -0.01 -0.01 7 1 0.01 -0.01 0.02 -0.00 0.00 -0.01 0.01 -0.01 0.01 8 1 -0.19 0.27 0.43 -0.06 0.09 0.13 -0.16 0.22 0.35 9 1 -0.19 0.27 -0.43 0.06 -0.09 0.13 -0.16 0.22 -0.35 10 6 -0.02 -0.04 -0.00 0.00 0.00 -0.08 0.02 0.05 0.00 11 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 12 1 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 13 1 -0.00 -0.01 0.01 0.01 0.02 -0.03 0.00 0.01 -0.02 14 1 -0.00 -0.01 -0.01 -0.01 -0.02 -0.03 0.00 0.01 0.02 15 1 0.11 0.25 -0.36 -0.19 -0.41 0.51 -0.13 -0.30 0.42 16 1 0.11 0.25 0.36 0.19 0.41 0.51 -0.13 -0.30 -0.42 17 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.04 -0.00 18 1 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.06 0.00 -0.08 19 1 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.06 0.00 0.08 43 44 45 A' A" A' Frequencies -- 2997.3013 3025.2315 3046.2049 Red. masses -- 1.0437 1.0907 1.0374 Frc consts -- 5.5242 5.8815 5.6716 IR Inten -- 28.9789 8.1982 2.7824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.00 -0.00 -0.00 -0.09 -0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.05 0.00 6 1 0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.03 0.03 0.06 7 1 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.03 0.03 -0.06 8 1 -0.03 0.03 0.05 -0.00 0.01 0.01 -0.01 0.01 0.01 9 1 -0.03 0.03 -0.05 0.00 -0.01 0.01 -0.01 0.01 -0.01 10 6 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.05 0.00 12 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.41 0.11 -0.00 13 1 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.12 -0.34 0.52 14 1 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.12 -0.34 -0.52 15 1 -0.02 -0.05 0.06 -0.00 -0.00 0.00 -0.01 -0.01 0.02 16 1 -0.02 -0.05 -0.06 0.00 0.00 0.00 -0.01 -0.01 -0.02 17 1 -0.18 -0.24 -0.00 0.00 0.00 -0.02 0.00 0.00 -0.00 18 1 0.40 -0.01 0.53 0.45 -0.02 0.54 0.00 0.00 0.00 19 1 0.40 -0.01 -0.53 -0.45 0.02 0.54 0.00 0.00 -0.00 46 47 48 A' A" A" Frequencies -- 3048.3436 3107.9951 3110.9312 Red. masses -- 1.0371 1.1031 1.1032 Frc consts -- 5.6782 6.2780 6.2906 IR Inten -- 2.9964 5.0590 4.7014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 4 6 0.05 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.09 5 1 -0.13 -0.42 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 6 1 -0.23 0.28 0.52 -0.01 0.01 0.01 -0.27 0.32 0.56 7 1 -0.23 0.28 -0.52 0.01 -0.01 0.01 0.27 -0.32 0.56 8 1 -0.01 0.01 0.02 0.01 -0.00 -0.01 -0.02 0.02 0.03 9 1 -0.01 0.01 -0.02 -0.01 0.00 -0.01 0.02 -0.02 0.03 10 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 12 1 -0.05 -0.01 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 13 1 0.01 0.04 -0.06 -0.14 -0.39 0.56 0.00 0.01 -0.01 14 1 0.01 0.04 0.06 0.14 0.39 0.56 -0.00 -0.01 -0.01 15 1 0.00 0.00 -0.00 -0.01 -0.03 0.03 0.00 0.00 -0.00 16 1 0.00 0.00 0.00 0.01 0.03 0.03 -0.00 -0.00 -0.00 17 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 19 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 49 50 51 A' A' A' Frequencies -- 3124.7433 3126.0275 3149.5392 Red. masses -- 1.1008 1.1012 1.1004 Frc consts -- 6.3328 6.3401 6.4311 IR Inten -- 2.0881 2.0113 3.5677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.07 -0.06 0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.00 -0.00 -0.09 0.00 0.00 0.00 0.00 5 1 -0.01 -0.03 -0.00 0.28 0.85 0.00 -0.00 -0.00 0.00 6 1 0.00 -0.00 -0.01 -0.12 0.12 0.25 0.00 0.00 -0.00 7 1 0.00 -0.00 0.01 -0.12 0.12 -0.25 0.00 0.00 0.00 8 1 0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.00 0.00 0.00 9 1 0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 11 6 -0.08 -0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 12 1 0.88 0.20 -0.00 0.03 0.01 0.00 -0.00 -0.00 -0.00 13 1 0.04 0.16 -0.25 0.00 0.00 -0.01 0.00 0.00 -0.00 14 1 0.04 0.16 0.25 0.00 0.00 0.01 0.00 0.00 0.00 15 1 0.00 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 16 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 17 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.56 0.77 -0.00 18 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.11 -0.01 0.16 19 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.11 -0.01 -0.16 ------------------- - 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 85.10173 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.980930 781.376130 1085.285616 X 0.999986 -0.005240 0.000000 Y 0.005240 0.999986 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24195 0.11085 0.07981 Rotational constants (GHZ): 5.04145 2.30970 1.66292 Zero-point vibrational energy 453858.1 (Joules/Mol) 108.47469 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.02 106.02 231.52 305.77 334.02 (Kelvin) 342.83 435.04 544.66 636.90 751.43 825.91 1004.38 1056.70 1303.32 1325.55 1414.90 1441.08 1462.29 1538.23 1546.28 1615.02 1711.48 1770.52 1791.30 1843.25 1908.58 1925.18 1941.16 2031.00 2060.87 2068.70 2069.04 2072.56 2140.12 2157.30 2163.10 2166.62 2169.15 4241.22 4245.37 4251.47 4254.93 4312.45 4352.63 4382.81 4385.89 4471.71 4475.94 4495.81 4497.66 4531.48 Zero-point correction= 0.172865 (Hartree/Particle) Thermal correction to Energy= 0.181565 Thermal correction to Enthalpy= 0.182509 Thermal correction to Gibbs Free Energy= 0.139802 Sum of electronic and zero-point Energies= -236.084812 Sum of electronic and thermal Energies= -236.076112 Sum of electronic and thermal Enthalpies= -236.075168 Sum of electronic and thermal Free Energies= -236.117875 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 113.934 30.582 89.885 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.237 Rotational 0.889 2.981 27.209 Vibrational 112.156 24.620 23.439 Vibration 1 0.595 1.980 5.111 Vibration 2 0.599 1.966 4.052 Vibration 3 0.622 1.890 2.539 Vibration 4 0.644 1.822 2.022 Vibration 5 0.653 1.792 1.862 Vibration 6 0.656 1.782 1.816 Vibration 7 0.694 1.669 1.404 Vibration 8 0.749 1.516 1.045 Vibration 9 0.802 1.377 0.818 Vibration 10 0.877 1.201 0.605 Vibration 11 0.930 1.087 0.497 Q Log10(Q) Ln(Q) Total Bot 0.496391D-64 -64.304176 -148.065838 Total V=0 0.161557D+16 15.208326 35.018464 Vib (Bot) 0.815614D-77 -77.088516 -177.502867 Vib (Bot) 1 0.479835D+01 0.681092 1.568272 Vib (Bot) 2 0.279737D+01 0.446750 1.028680 Vib (Bot) 3 0.125601D+01 0.098993 0.227940 Vib (Bot) 4 0.933639D+00 -0.029821 -0.068665 Vib (Bot) 5 0.847595D+00 -0.071811 -0.165352 Vib (Bot) 6 0.823544D+00 -0.084313 -0.194138 Vib (Bot) 7 0.628112D+00 -0.201963 -0.465037 Vib (Bot) 8 0.478096D+00 -0.320484 -0.737943 Vib (Bot) 9 0.389693D+00 -0.409277 -0.942396 Vib (Bot) 10 0.308419D+00 -0.510858 -1.176295 Vib (Bot) 11 0.267043D+00 -0.573420 -1.320347 Vib (V=0) 0.265453D+03 2.423987 5.581436 Vib (V=0) 1 0.532433D+01 0.726265 1.672286 Vib (V=0) 2 0.334170D+01 0.523968 1.206481 Vib (V=0) 3 0.185187D+01 0.267611 0.616198 Vib (V=0) 4 0.155909D+01 0.192873 0.444105 Vib (V=0) 5 0.148408D+01 0.171458 0.394796 Vib (V=0) 6 0.146344D+01 0.165376 0.380793 Vib (V=0) 7 0.130282D+01 0.114885 0.264533 Vib (V=0) 8 0.119179D+01 0.076200 0.175458 Vib (V=0) 9 0.113392D+01 0.054584 0.125685 Vib (V=0) 10 0.108747D+01 0.036418 0.083855 Vib (V=0) 11 0.106684D+01 0.028101 0.064704 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308575D+08 7.489361 17.244892 Rotational 0.197232D+06 5.294978 12.192137 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056989 -0.000000000 -0.000068648 2 6 0.000013285 -0.000000000 0.000064493 3 6 0.000041875 -0.000000000 -0.000071779 4 6 -0.000015099 0.000000000 0.000036154 5 1 0.000007273 -0.000000000 -0.000008011 6 1 0.000000474 -0.000001790 -0.000004865 7 1 0.000000474 0.000001790 -0.000004865 8 1 -0.000004020 -0.000001994 0.000015588 9 1 -0.000004020 0.000001994 0.000015588 10 6 -0.000015419 0.000000000 0.000006487 11 6 -0.000014812 0.000000000 -0.000015137 12 1 0.000005596 -0.000000000 -0.000000525 13 1 0.000004278 -0.000008250 0.000000898 14 1 0.000004278 0.000008250 0.000000898 15 1 -0.000005140 -0.000001525 0.000000934 16 1 -0.000005140 0.000001525 0.000000934 17 1 -0.000005433 0.000000000 -0.000008051 18 1 -0.000032720 0.000001442 0.000019954 19 1 -0.000032720 -0.000001442 0.000019954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071779 RMS 0.000021136 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038222 RMS 0.000010247 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 --- 0.00032 0.00091 0.00232 0.00249 0.00305 Eigenvalues --- 0.02011 0.02531 0.02759 0.03331 0.03518 Eigenvalues --- 0.04426 0.04434 0.04553 0.04564 0.04630 Eigenvalues --- 0.05122 0.08039 0.08353 0.09854 0.10181 Eigenvalues --- 0.11776 0.11980 0.12350 0.12387 0.14011 Eigenvalues --- 0.14491 0.15358 0.15841 0.16207 0.20236 Eigenvalues --- 0.20507 0.21700 0.23966 0.29414 0.29480 Eigenvalues --- 0.30681 0.30786 0.31399 0.31625 0.32247 Eigenvalues --- 0.32342 0.33521 0.33580 0.33787 0.33788 Eigenvalues --- 0.34362 0.34690 0.34715 0.35050 0.36534 Eigenvalues --- 0.37656 Angle between quadratic step and forces= 42.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011692 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.17D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76414 0.00004 0.00000 0.00020 0.00020 2.76434 R2 2.05444 0.00001 0.00000 0.00003 0.00003 2.05447 R3 2.07756 -0.00002 0.00000 -0.00009 -0.00009 2.07747 R4 2.07756 -0.00002 0.00000 -0.00009 -0.00009 2.07747 R5 2.76073 0.00002 0.00000 -0.00002 -0.00002 2.76071 R6 2.77251 0.00002 0.00000 0.00003 0.00003 2.77255 R7 2.87725 -0.00002 0.00000 -0.00011 -0.00011 2.87714 R8 2.08896 0.00001 0.00000 0.00005 0.00005 2.08902 R9 2.08896 0.00001 0.00000 0.00005 0.00005 2.08902 R10 2.05851 0.00000 0.00000 0.00000 0.00000 2.05852 R11 2.06199 0.00000 0.00000 0.00002 0.00002 2.06200 R12 2.06199 0.00000 0.00000 0.00002 0.00002 2.06200 R13 2.87626 -0.00002 0.00000 -0.00006 -0.00006 2.87621 R14 2.08822 0.00000 0.00000 0.00000 0.00000 2.08822 R15 2.08822 0.00000 0.00000 0.00000 0.00000 2.08822 R16 2.05867 -0.00000 0.00000 -0.00001 -0.00001 2.05866 R17 2.06240 0.00001 0.00000 0.00003 0.00003 2.06243 R18 2.06240 0.00001 0.00000 0.00003 0.00003 2.06243 A1 1.99224 0.00001 0.00000 -0.00009 -0.00009 1.99216 A2 1.90090 -0.00001 0.00000 -0.00005 -0.00005 1.90085 A3 1.90090 -0.00001 0.00000 -0.00005 -0.00005 1.90085 A4 1.92731 -0.00001 0.00000 -0.00014 -0.00014 1.92717 A5 1.92731 -0.00001 0.00000 -0.00014 -0.00014 1.92717 A6 1.80569 0.00003 0.00000 0.00052 0.00052 1.80621 A7 2.10645 -0.00001 0.00000 -0.00007 -0.00007 2.10638 A8 2.06982 -0.00003 0.00000 -0.00010 -0.00010 2.06972 A9 2.10692 0.00003 0.00000 0.00017 0.00017 2.10709 A10 2.09561 0.00002 0.00000 0.00013 0.00013 2.09574 A11 1.83666 -0.00001 0.00000 -0.00005 -0.00005 1.83661 A12 1.83666 -0.00001 0.00000 -0.00005 -0.00005 1.83661 A13 1.95544 0.00000 0.00000 0.00009 0.00009 1.95552 A14 1.95544 0.00000 0.00000 0.00009 0.00009 1.95552 A15 1.74756 -0.00001 0.00000 -0.00029 -0.00029 1.74727 A16 1.90894 0.00001 0.00000 0.00012 0.00012 1.90906 A17 1.95361 -0.00000 0.00000 -0.00000 -0.00000 1.95361 A18 1.95361 -0.00000 0.00000 -0.00000 -0.00000 1.95361 A19 1.87575 -0.00001 0.00000 -0.00002 -0.00002 1.87573 A20 1.87575 -0.00001 0.00000 -0.00002 -0.00002 1.87573 A21 1.89296 -0.00000 0.00000 -0.00007 -0.00007 1.89289 A22 2.10132 -0.00000 0.00000 -0.00002 -0.00002 2.10130 A23 1.83279 0.00000 0.00000 0.00001 0.00001 1.83280 A24 1.83279 0.00000 0.00000 0.00001 0.00001 1.83280 A25 1.95135 -0.00000 0.00000 0.00002 0.00002 1.95137 A26 1.95135 -0.00000 0.00000 0.00002 0.00002 1.95137 A27 1.75896 -0.00000 0.00000 -0.00005 -0.00005 1.75892 A28 1.90682 0.00000 0.00000 0.00004 0.00004 1.90686 A29 1.95556 -0.00000 0.00000 -0.00002 -0.00002 1.95553 A30 1.95556 -0.00000 0.00000 -0.00002 -0.00002 1.95553 A31 1.87484 0.00000 0.00000 -0.00000 -0.00000 1.87484 A32 1.87484 0.00000 0.00000 -0.00000 -0.00000 1.87484 A33 1.89278 0.00000 0.00000 0.00001 0.00001 1.89280 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.97893 -0.00001 0.00000 -0.00028 -0.00028 -0.97921 D4 2.16266 -0.00001 0.00000 -0.00028 -0.00028 2.16238 D5 0.97893 0.00001 0.00000 0.00028 0.00028 0.97921 D6 -2.16266 0.00001 0.00000 0.00028 0.00028 -2.16238 D7 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.22311 0.00001 0.00000 0.00018 0.00018 2.22329 D9 -2.22311 -0.00001 0.00000 -0.00018 -0.00018 -2.22329 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.91848 0.00001 0.00000 0.00018 0.00018 -0.91831 D12 0.91848 -0.00001 0.00000 -0.00018 -0.00018 0.91831 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.92335 0.00000 0.00000 0.00002 0.00002 -0.92333 D15 0.92335 -0.00000 0.00000 -0.00002 -0.00002 0.92333 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 2.21824 0.00000 0.00000 0.00002 0.00002 2.21826 D18 -2.21824 -0.00000 0.00000 -0.00002 -0.00002 -2.21826 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.06477 0.00000 0.00000 0.00005 0.00005 -1.06472 D21 1.06477 -0.00000 0.00000 -0.00005 -0.00005 1.06472 D22 0.97411 -0.00000 0.00000 -0.00012 -0.00012 0.97399 D23 3.05094 -0.00000 0.00000 -0.00007 -0.00007 3.05086 D24 -1.10272 -0.00001 0.00000 -0.00017 -0.00017 -1.10289 D25 -0.97411 0.00000 0.00000 0.00012 0.00012 -0.97399 D26 1.10272 0.00001 0.00000 0.00017 0.00017 1.10289 D27 -3.05094 0.00000 0.00000 0.00007 0.00007 -3.05086 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.06607 0.00000 0.00000 0.00001 0.00001 -1.06606 D30 1.06607 -0.00000 0.00000 -0.00001 -0.00001 1.06606 D31 0.97870 -0.00000 0.00000 -0.00002 -0.00002 0.97868 D32 3.05422 -0.00000 0.00000 -0.00001 -0.00001 3.05421 D33 -1.09683 -0.00000 0.00000 -0.00003 -0.00003 -1.09685 D34 -0.97870 0.00000 0.00000 0.00002 0.00002 -0.97868 D35 1.09683 0.00000 0.00000 0.00003 0.00003 1.09685 D36 -3.05422 0.00000 0.00000 0.00001 0.00001 -3.05421 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000442 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-3.741126D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4627 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0994 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0994 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4609 -DE/DX = 0.0 ! ! R6 R(2,10) 1.4672 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5226 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1054 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1054 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0893 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0912 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0912 -DE/DX = 0.0 ! ! R13 R(10,11) 1.5221 -DE/DX = 0.0 ! ! R14 R(10,15) 1.105 -DE/DX = 0.0 ! ! R15 R(10,16) 1.105 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0894 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0914 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,17) 114.147 -DE/DX = 0.0 ! ! A2 A(2,1,18) 108.9137 -DE/DX = 0.0 ! ! A3 A(2,1,19) 108.9137 -DE/DX = 0.0 ! ! A4 A(17,1,18) 110.4266 -DE/DX = 0.0 ! ! A5 A(17,1,19) 110.4266 -DE/DX = 0.0 ! ! A6 A(18,1,19) 103.4585 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.6907 -DE/DX = 0.0 ! ! A8 A(1,2,10) 118.5919 -DE/DX = 0.0 ! ! A9 A(3,2,10) 120.7174 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.0696 -DE/DX = 0.0 ! ! A11 A(2,3,8) 105.233 -DE/DX = 0.0 ! ! A12 A(2,3,9) 105.233 -DE/DX = 0.0 ! ! A13 A(4,3,8) 112.0382 -DE/DX = 0.0 ! ! A14 A(4,3,9) 112.0382 -DE/DX = 0.0 ! ! A15 A(8,3,9) 100.1279 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.3745 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.9338 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.9338 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.4724 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.4724 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.4586 -DE/DX = 0.0 ! ! A22 A(2,10,11) 120.3969 -DE/DX = 0.0 ! ! A23 A(2,10,15) 105.0112 -DE/DX = 0.0 ! ! A24 A(2,10,16) 105.0112 -DE/DX = 0.0 ! ! A25 A(11,10,15) 111.8041 -DE/DX = 0.0 ! ! A26 A(11,10,16) 111.8041 -DE/DX = 0.0 ! ! A27 A(15,10,16) 100.7812 -DE/DX = 0.0 ! ! A28 A(10,11,12) 109.253 -DE/DX = 0.0 ! ! A29 A(10,11,13) 112.0451 -DE/DX = 0.0 ! ! A30 A(10,11,14) 112.0451 -DE/DX = 0.0 ! ! A31 A(12,11,13) 107.4206 -DE/DX = 0.0 ! ! A32 A(12,11,14) 107.4206 -DE/DX = 0.0 ! ! A33 A(13,11,14) 108.4486 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(17,1,2,10) 0.0 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -56.0885 -DE/DX = 0.0 ! ! D4 D(18,1,2,10) 123.9115 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 56.0885 -DE/DX = 0.0 ! ! D6 D(19,1,2,10) -123.9115 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 127.3747 -DE/DX = 0.0 ! ! D9 D(1,2,3,9) -127.3747 -DE/DX = 0.0 ! ! D10 D(10,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(10,2,3,8) -52.6253 -DE/DX = 0.0 ! ! D12 D(10,2,3,9) 52.6253 -DE/DX = 0.0 ! ! D13 D(1,2,10,11) 180.0 -DE/DX = 0.0 ! ! D14 D(1,2,10,15) -52.9041 -DE/DX = 0.0 ! ! D15 D(1,2,10,16) 52.9041 -DE/DX = 0.0 ! ! D16 D(3,2,10,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,2,10,15) 127.0959 -DE/DX = 0.0 ! ! D18 D(3,2,10,16) -127.0959 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -61.0066 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 61.0066 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 55.8124 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 174.8058 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -63.1811 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) -55.8124 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 63.1811 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -174.8058 -DE/DX = 0.0 ! ! D28 D(2,10,11,12) 180.0 -DE/DX = 0.0 ! ! D29 D(2,10,11,13) -61.0813 -DE/DX = 0.0 ! ! D30 D(2,10,11,14) 61.0813 -DE/DX = 0.0 ! ! D31 D(15,10,11,12) 56.0752 -DE/DX = 0.0 ! ! D32 D(15,10,11,13) 174.994 -DE/DX = 0.0 ! ! D33 D(15,10,11,14) -62.8435 -DE/DX = 0.0 ! ! D34 D(16,10,11,12) -56.0752 -DE/DX = 0.0 ! ! D35 D(16,10,11,13) 62.8435 -DE/DX = 0.0 ! ! D36 D(16,10,11,14) -174.994 -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 0.493144D+00 0.125345D+01 0.418105D+01 x -0.297879D+00 -0.757132D+00 -0.252552D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.393014D+00 -0.998941D+00 -0.333211D+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 0.689653D+02 0.102196D+02 0.113708D+02 aniso 0.247936D+02 0.367404D+01 0.408792D+01 xx 0.781789D+02 0.115849D+02 0.128900D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.534141D+02 0.791516D+01 0.880680D+01 zx -0.463261D+01 -0.686481D+00 -0.763814D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.753028D+02 0.111587D+02 0.124158D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.26462119 -0.00000000 0.03403769 6 -1.71331325 -0.00000000 -2.32005194 6 -0.42994989 -0.00000000 -4.76435191 6 2.44484384 0.00000000 -4.88324431 1 3.04690998 0.00000000 -6.85174568 1 3.25272036 1.67301944 -3.98874334 1 3.25272036 -1.67301944 -3.98874334 1 -1.25806929 -1.60173667 -5.81906755 1 -1.25806929 1.60173667 -5.81906755 6 -4.48198538 -0.00000000 -2.17417648 6 -6.06585565 -0.00000000 -4.57506048 1 -8.06197891 -0.00000000 -4.07144711 1 -5.72050932 1.67324779 -5.73025075 1 -5.72050932 -1.67324780 -5.73025075 1 -4.95809210 -1.60878103 -0.93087443 1 -4.95809210 1.60878102 -0.93087443 1 -1.42072148 -0.00000000 1.73231201 1 1.02217541 -1.63107804 0.03287837 1 1.02217541 1.63107804 0.03287837 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.493144D+00 0.125345D+01 0.418105D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.493144D+00 0.125345D+01 0.418105D+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 0.689653D+02 0.102196D+02 0.113708D+02 aniso 0.247936D+02 0.367404D+01 0.408792D+01 xx 0.815898D+02 0.120904D+02 0.134523D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.534141D+02 0.791516D+01 0.880680D+01 zx -0.132454D+00 -0.196276D-01 -0.218387D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.718920D+02 0.106533D+02 0.118534D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H13(1+)\ESSELMAN\10-S ep-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C6H13(+1) 3-methyl-3-pentyl cation\\1,1\C,-0.12247869, 0.,0.0702297953\C,0.0190342191,-0.0000000004,1.5260859272\C,1.34157260 81,-0.0000000014,2.1467019575\C,2.5919631983,-0.000000002,1.2779325289 \H,3.4750919042,-0.0000000027,1.9156623356\H,2.6467474589,-0.885323763 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44,-0.00001995,0.00003272,0.00000144,-0.00001995\\\@ The archive entry for this job was punched. ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 18 minutes 23.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 9.7 seconds. File lengths (MBytes): RWF= 78 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 10 14:30:09 2025.